#------------------------------------------------------------------------------
#$Date: 2025-10-06 13:32:51 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/06/7160658.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7160658
loop_
_publ_author_name
'Lepeintre, Martin'
'Višnjevac, Aleksandar'
'Jabin, Ivan'
'Colasson, Benoit'
_publ_section_title
;
 Interplay between molecular recognition and acid-base reactivity in
 tailored metal-based calix[6]arene receptors.
;
_journal_issue                   35
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8012
_journal_page_last               8022
_journal_paper_doi               10.1039/d5ob01099c
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         '2(C83 H105 N6 O8 Zn), C16 H36 N, 3(Cl O4)'
_chemical_formula_sum            'C142 H158 Cl0.5 N27 O21 Zn2'
_chemical_formula_weight         2727.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-04-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2025-05-20 deposited with the CCDC.	2025-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                98.772(2)
_cell_angle_beta                 93.648(3)
_cell_angle_gamma                97.939(3)
_cell_formula_units_Z            2
_cell_length_a                   16.4168(7)
_cell_length_b                   24.6211(9)
_cell_length_c                   25.3326(6)
_cell_measurement_reflns_used    6949
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      51.2500
_cell_measurement_theta_min      3.3780
_cell_volume                     9985.1(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.705
_diffrn_measured_fraction_theta_max 0.705
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  22.00   0.50   20.00    --   -0.16  98.00  27.00   88
  2  ω     11.00  88.00   0.50   70.00    --   58.34 -98.00 -79.00  154
  3  ω    -71.00   4.00   0.50   70.00    --  -58.65  98.00  27.00  150
  4  ω    -67.00 -41.00   0.50   20.00    --   -0.16 -19.00-180.00   52
  5  ω      2.00  28.00   0.50   20.00    --   -0.16  57.00 -30.00   52
  6  ω     47.00  72.00   0.50   20.00    --   -0.16  57.00 -30.00   50
  7  ω     37.00  63.00   0.50   20.00    --   -0.16  19.00 120.00   52
  8  ω     -6.00  21.00   0.50   20.00    --   -0.16  57.00 -60.00   54
  9  ω     51.00 128.00   0.50   70.00    --   58.34  77.00 -30.00  154
 10  ω     38.00 131.00   0.50   70.00    --   58.34  77.00   0.00  186
 11  ω     35.00  60.00   0.50   70.00    --   58.34-125.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0289821000
_diffrn_orient_matrix_UB_12      0.0182616000
_diffrn_orient_matrix_UB_13      -0.0527166000
_diffrn_orient_matrix_UB_21      -0.0774237000
_diffrn_orient_matrix_UB_22      0.0171605000
_diffrn_orient_matrix_UB_23      0.0252717000
_diffrn_orient_matrix_UB_31      0.0470177000
_diffrn_orient_matrix_UB_32      0.0589276000
_diffrn_orient_matrix_UB_33      0.0199297000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.1120
_diffrn_reflns_Laue_measured_fraction_full 0.705
_diffrn_reflns_Laue_measured_fraction_max 0.705
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30391
_diffrn_reflns_point_group_measured_fraction_full 0.705
_diffrn_reflns_point_group_measured_fraction_max 0.705
_diffrn_reflns_theta_full        53.741
_diffrn_reflns_theta_max         53.740
_diffrn_reflns_theta_min         3.052
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    0.907
_exptl_crystal_description       needle
_exptl_crystal_F_000             2871
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2137
_refine_ls_number_reflns         16875
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0779
_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)+(0.1326P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1971
_refine_ls_wR_factor_ref         0.2321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9161
_reflns_number_total             16875
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ob01099c2.cif
_cod_data_source_block           exp_307_auto
_cod_depositor_comments
'Adding full bibliography for 7160658--7160660.cif.'
_cod_original_formula_sum        'C142 H158 Cl0.50 N27 O21 Zn2'
_cod_database_code               7160658
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C83H105N6O8Zn
_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.
;
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.939
_reflns_odcompleteness_completeness 73.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     51.81
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O187-C186 = O185-C186
 1.28 with sigma of 0.02
 O187-O185
 2.3 with sigma of 0.02
3. Others
 Fixed Sof: C131(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C94(0.5) H94A(0.5)
 H94B(0.5) H94C(0.5) C157(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C152(0.5)
 H15D(0.5) H15E(0.5) H15F(0.5) C141(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
 C129(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C32(H32A,H32B), C28(H28A,H28B), C24(H24A,H24B), C89(H89A,
 H89B), C36(H36A,H36B), C130(H13D,H13E), C63(H63A,H63B), C40(H40A,H40B),
 C113(H11A,H11B), C18(H18A,H18B), C117(H11C,H11D), C109(H10A,H10B), C162(H16J,
 H16K), C125(H12D,H12E), C103(H10C,H10D), C121(H12F,H12G), C142(H14D,H14E),
 C178(H17H,H17I), C180(H18C,H18D), C179(H17J,H17K), C181(H18E,H18F), C182(H18J,
 H18K), C187(H18L,H18M), C144(H14I,H14J), C175(H17L,H17M), C146(H14K,H14L),
 C189(H18N,H18O), C184(H18P,H18Q), C183(H18R,H18S)
4.b Aromatic/amide H refined with riding coordinates:
 C126(H126), C22(H22), C43(H43), C14(H14), C76(H76), C61(H61), C160(H160),
 C59(H59), C41(H41), C138(H138), C20(H20), C81(H81), C46(H46), C107(H107),
 C158(H158), C105(H105), C79(H79), C74(H74), C140(H140), C128(H128), C149(H149),
  C154(H154), C151(H151), C156(H156), C92(H92), C67(H67), C93(H93), C53(H53),
 C135(H135), C134(H134), C54(H54), C166(H166), C165(H165), C66(H66), C145(H145),
  C170(H17D)
4.c Idealised Me refined as rotating group:
 C85(H85A,H85B,H85C), C84(H84A,H84B,H84C), C69(H69A,H69B,H69C), C176(H17A,H17B,
 H17C), C83(H83A,H83B,H83C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C58(H58A,
 H58B,H58C), C98(H98A,H98B,H98C), C56(H56A,H56B,H56C), C136(H13F,H13G,H13H),
 C73(H73A,H73B,H73C), C148(H14F,H14G,H14H), C99(H99A,H99B,H99C), C95(H95A,H95B,
 H95C), C188(H18G,H18H,H18I), C97(H97A,H97B,H97C), C168(H16L,H16M,H16N),
 C191(H19A,H19B,H19C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C49(H49A,H49B,H49C),
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C13(H13I,H13J,H13K), C68(H68A,H68B,H68C),
 C65(H65A,H65B,H65C), C173(H17E,H17F,H17G), C177(H17N,H17O,H17P), C12(H12H,H12I,
 H12J), C161(H16A,H16B,H16C), C91(H91A,H91B,H91C), C88(H88A,H88B,H88C), C7(H7A,
 H7B,H7C), C44(H44A,H44B,H44C), C48(H48A,H48B,H48C), C86(H86A,H86B,H86C),
 C9(H9A,H9B,H9C), C167(H16D,H16E,H16F), C131(H13A,H13B,H13C), C164(H16G,H16H,
 H16I), C94(H94A,H94B,H94C), C185(H18T,H18U,H18V), C157(H15A,H15B,H15C),
 C152(H15D,H15E,H15F), C141(H14A,H14B,H14C), C129(H12A,H12B,H12C), C77(H77A,
 H77B,H77C), C8(H8A,H8B,H8C), C11(H11E,H11F,H11G), C3(H3A,H3B,H3C)
4.d Idealised tetrahedral OH refined as rotating group:
 O77(H77), O44(H44), O86(H86), O157(H157), O152(H152), O170(H170)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.630
_oxdiff_exptl_absorpt_empirical_full_min 0.690
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.27602(7) 0.36255(5) 0.43659(5) 0.0586(4) Uani 1 1 d . . . . .
Zn2 Zn 0.40380(8) 0.35662(5) -0.06006(5) 0.0685(4) Uani 1 1 d . . . . .
O77 O 0.4294(4) 0.2724(2) 0.4142(2) 0.0550(16) Uani 1 1 d . . . . .
H77 H 0.411984 0.275761 0.444854 0.082 Uiso 1 1 calc R U . . .
O62 O 0.3905(3) 0.2966(2) 0.5868(2) 0.0484(15) Uani 1 1 d . . . . .
O49 O 0.3714(3) 0.3146(2) 0.2739(2) 0.0558(17) Uani 1 1 d . . . . .
O141 O 0.2631(3) 0.3066(3) -0.2320(3) 0.0605(18) Uani 1 1 d . . . . .
O44 O 0.1194(4) 0.2970(3) 0.3028(3) 0.0623(18) Uani 1 1 d . . . . .
H44 H 0.167093 0.290950 0.311789 0.093 Uiso 1 1 calc R U . . .
O88 O -0.0196(3) 0.3156(2) 0.4149(2) 0.0531(16) Uani 1 1 d . . . . .
O86 O 0.1570(4) 0.2809(2) 0.5332(2) 0.0645(18) Uani 1 1 d . . . . .
H86 H 0.171351 0.262280 0.505661 0.097 Uiso 1 1 calc R U . . .
O129 O 0.6703(4) 0.3129(3) -0.0549(2) 0.0650(18) Uani 1 1 d . . . . .
O161 O 0.2518(3) 0.2907(3) 0.0792(2) 0.0593(17) Uani 1 1 d . . . . .
O157 O 0.5068(4) 0.2854(3) -0.1791(3) 0.075(2) Uani 1 1 d . . . . .
H157 H 0.457329 0.275741 -0.173770 0.112 Uiso 1 1 calc R U . . .
O173 O 0.2361(3) 0.2914(2) 0.3814(2) 0.0651(18) Uani 1 1 d . . . . .
O152 O 0.1923(4) 0.2698(2) -0.0916(3) 0.0729(19) Uani 1 1 d . . . . .
H152 H 0.230771 0.250928 -0.096554 0.109 Uiso 1 1 calc R U . . .
O175 O 0.2663(4) 0.2668(3) 0.4575(3) 0.078(2) Uani 1 1 d . . . . .
O170 O 0.4785(4) 0.2781(3) 0.0490(3) 0.0767(19) Uani 1 1 d . . . . .
H170 H 0.429624 0.265123 0.037160 0.115 Uiso 1 1 calc R U . . .
N65 N 0.3818(4) 0.3831(3) 0.4840(3) 0.060(2) Uani 1 1 d . . . . .
N133 N 0.6401(6) 0.4191(4) 0.0143(5) 0.078(3) Uani 1 1 d . . . . .
N94 N 0.1829(5) 0.3911(3) 0.4728(4) 0.058(2) Uani 1 1 d . . . . .
N55 N 0.2979(5) 0.4077(3) 0.3769(3) 0.054(2) Uani 1 1 d . . . . .
N68 N 0.4864(5) 0.3939(3) 0.5456(3) 0.059(2) Uani 1 1 d . . . . .
N91 N 0.0614(6) 0.4136(4) 0.4964(4) 0.068(2) Uani 1 1 d . . . . .
N131 N 0.5103(6) 0.3920(4) -0.0170(4) 0.067(2) Uani 1 1 d . . . . .
N52 N 0.3405(5) 0.4359(3) 0.3032(3) 0.065(2) Uani 1 1 d . . . . .
C38 C 0.3528(5) 0.2574(3) 0.2714(3) 0.045(2) Uani 1 1 d . . . . .
C29 C 0.2928(5) 0.2114(4) 0.5751(3) 0.043(2) Uani 1 1 d . . . . .
C126 C 0.5997(5) 0.1717(4) -0.0318(4) 0.050(3) Uani 1 1 d . . . . .
H126 H 0.589765 0.152862 -0.002190 0.060 Uiso 1 1 calc R U . . .
C17 C 0.0021(6) 0.2360(4) 0.2584(4) 0.047(2) Uani 1 1 d . . . . .
C47 C 0.3089(6) 0.1419(3) 0.2585(3) 0.049(2) Uani 1 1 d . . . . .
C16 C 0.0848(6) 0.2575(4) 0.2593(4) 0.048(3) Uani 1 1 d . . . . .
C119 C 0.2598(6) 0.2506(4) -0.2319(3) 0.050(3) Uani 1 1 d . . . . .
C101 C 0.6412(5) 0.2560(4) -0.0651(4) 0.049(3) Uani 1 1 d . . . . .
C21 C -0.0171(5) 0.1438(4) 0.3927(4) 0.048(2) Uani 1 1 d . . . . .
N177 N 0.2250(6) 0.6345(4) 0.7325(4) 0.088(3) Uani 1 1 d . . . . .
C26 C 0.1096(6) 0.2459(3) 0.5609(3) 0.052(3) Uani 1 1 d . . . . .
C22 C -0.0126(5) 0.1759(4) 0.4432(4) 0.051(3) Uani 1 1 d . . . . .
H22 H -0.009610 0.157500 0.473489 0.061 Uiso 1 1 calc R U . . .
C52 C 0.4067(5) 0.2253(4) 0.2913(3) 0.047(2) Uani 1 1 d . . . . .
C60 C 0.3258(5) 0.1274(4) 0.5169(4) 0.045(2) Uani 1 1 d . . . . .
C34 C 0.4930(5) 0.2410(3) 0.4131(4) 0.046(2) Uani 1 1 d . . . . .
C35 C 0.5247(5) 0.2271(4) 0.3644(4) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.1296(6) 0.2427(4) 0.2159(5) 0.053(3) Uani 1 1 d . . . . .
C127 C 0.5877(5) 0.1403(4) -0.0825(4) 0.049(2) Uani 1 1 d . . . . .
C171 C 0.6178(5) 0.1332(4) 0.1724(4) 0.057(3) Uani 1 1 d . . . . .
C43 C -0.0344(6) 0.1973(4) 0.2151(5) 0.051(3) Uani 1 1 d . . . . .
H43 H -0.090825 0.182175 0.215268 0.061 Uiso 1 1 calc R U . . .
C14 C 0.3824(5) 0.1688(3) 0.2856(3) 0.047(2) Uani 1 1 d . . . . .
H14 H 0.418156 0.147150 0.301084 0.057 Uiso 1 1 calc R U . . .
C76 C 0.5896(6) 0.1966(4) 0.4573(4) 0.050(2) Uani 1 1 d . . . . .
H76 H 0.612438 0.186574 0.489178 0.060 Uiso 1 1 calc R U . . .
N164 N 0.2014(6) 0.3852(3) 0.0263(4) 0.078(3) Uani 1 1 d . . . . .
N167 N 0.3049(5) 0.3759(3) -0.0227(3) 0.062(2) Uani 1 1 d . . . . .
C106 C 0.5779(6) 0.1736(4) 0.1420(3) 0.052(2) Uani 1 1 d . . . . .
C19 C -0.0271(5) 0.2283(4) 0.3552(4) 0.050(3) Uani 1 1 d . . . . .
C50 C 0.3903(5) 0.3496(4) 0.3259(4) 0.052(3) Uani 1 1 d . . . . .
H50A H 0.449605 0.365478 0.329924 0.062 Uiso 1 1 calc R U . . .
H50B H 0.380520 0.326407 0.354178 0.062 Uiso 1 1 calc R U . . .
C30 C 0.3639(5) 0.2414(4) 0.5612(3) 0.041(2) Uani 1 1 d . . . . .
C112 C 0.1908(5) 0.2103(4) 0.0178(4) 0.048(2) Uani 1 1 d . . . . .
C90 C 0.1012(7) 0.3842(4) 0.4602(5) 0.050(3) Uani 1 1 d . . . . .
N144 N 0.4035(5) 0.3903(3) -0.1279(3) 0.079(3) Uani 1 1 d . . . . .
C110 C 0.3109(6) 0.2065(4) 0.0760(4) 0.053(3) Uani 1 1 d . . . . .
C42 C 0.0069(5) 0.1800(4) 0.1725(4) 0.041(2) Uani 1 1 d . . . . .
C25 C 0.0247(5) 0.2384(3) 0.5505(3) 0.049(2) Uani 1 1 d . . . . .
C87 C -0.0175(5) 0.2582(4) 0.4060(4) 0.045(2) Uani 1 1 d . . . . .
O185 O 0.3716(8) 0.2719(5) -0.1157(4) 0.215(7) Uani 1 1 d D . . . .
C31 C 0.4150(5) 0.2168(4) 0.5262(4) 0.042(2) Uani 1 1 d . . . . .
C33 C 0.5270(5) 0.2278(4) 0.4614(4) 0.045(2) Uani 1 1 d . . . . .
C61 C 0.2766(5) 0.1551(4) 0.5516(4) 0.053(3) Uani 1 1 d . . . . .
H61 H 0.227697 0.133912 0.560005 0.064 Uiso 1 1 calc R U . . .
C111 C 0.2541(5) 0.2366(4) 0.0565(4) 0.047(2) Uani 1 1 d . . . . .
C32 C 0.4965(5) 0.2483(3) 0.5134(3) 0.047(2) Uani 1 1 d . . . . .
H32A H 0.489775 0.287772 0.514134 0.057 Uiso 1 1 calc R U . . .
H32B H 0.539428 0.247076 0.542266 0.057 Uiso 1 1 calc R U . . .
C160 C 0.3048(5) 0.1504(4) 0.0544(4) 0.053(3) Uani 1 1 d . . . . .
H160 H 0.344628 0.129778 0.067107 0.064 Uiso 1 1 calc R U . . .
C132 C 0.5869(8) 0.3851(5) -0.0243(5) 0.067(4) Uani 1 1 d . . . . .
C159 C 0.2434(6) 0.1230(4) 0.0153(3) 0.052(2) Uani 1 1 d . . . . .
C59 C 0.3938(5) 0.1610(4) 0.5057(3) 0.050(2) Uani 1 1 d . . . . .
H59 H 0.429320 0.144631 0.481904 0.060 Uiso 1 1 calc R U . . .
C104 C 0.5896(7) 0.2352(4) 0.0751(3) 0.060(3) Uani 1 1 d . . . . .
C27 C 0.1490(5) 0.2228(3) 0.6005(3) 0.049(2) Uani 1 1 d . . . . .
C41 C 0.0904(6) 0.2034(4) 0.1728(4) 0.053(3) Uani 1 1 d . . . . .
H41 H 0.120619 0.192360 0.143251 0.064 Uiso 1 1 calc R U . . .
C39 C 0.2780(6) 0.2325(4) 0.2446(3) 0.056(3) Uani 1 1 d . . . . .
C102 C 0.6255(5) 0.2290(4) -0.0208(4) 0.054(3) Uani 1 1 d . . . . .
C80 C 0.0115(5) 0.1781(3) 0.6178(3) 0.050(2) Uani 1 1 d . . . . .
C118 C 0.1920(6) 0.2177(4) -0.2156(3) 0.052(3) Uani 1 1 d . . . . .
C138 C 0.1916(6) 0.1610(4) -0.2199(4) 0.055(3) Uani 1 1 d . . . . .
H138 H 0.146413 0.139564 -0.207365 0.066 Uiso 1 1 calc R U . . .
C20 C -0.0256(5) 0.1711(4) 0.3494(3) 0.045(2) Uani 1 1 d . . . . .
H20 H -0.030776 0.150216 0.314295 0.054 Uiso 1 1 calc R U . . .
C114 C 0.0799(5) 0.2205(3) -0.0550(3) 0.045(2) Uani 1 1 d . . . . .
C51 C 0.3414(6) 0.3951(4) 0.3340(4) 0.053(3) Uani 1 1 d . . . . .
C81 C -0.0223(5) 0.2048(3) 0.5794(3) 0.049(2) Uani 1 1 d . . . . .
H81 H -0.080691 0.199750 0.572647 0.059 Uiso 1 1 calc R U . . .
C28 C 0.2394(5) 0.2373(4) 0.6160(3) 0.057(3) Uani 1 1 d . . . . .
H28A H 0.251882 0.225146 0.650749 0.068 Uiso 1 1 calc R U . . .
H28B H 0.254486 0.278264 0.621310 0.068 Uiso 1 1 calc R U . . .
C46 C 0.2589(5) 0.1752(4) 0.2386(3) 0.052(2) Uani 1 1 d . . . . .
H46 H 0.207895 0.158036 0.219403 0.062 Uiso 1 1 calc R U . . .
C107 C 0.4974(6) 0.1847(4) 0.1459(3) 0.060(3) Uani 1 1 d . . . . .
H107 H 0.465428 0.168129 0.170828 0.072 Uiso 1 1 calc R U . . .
C24 C -0.0127(5) 0.2648(3) 0.5077(3) 0.052(2) Uani 1 1 d . . . . .
H24A H 0.018042 0.302592 0.508935 0.062 Uiso 1 1 calc R U . . .
H24B H -0.070431 0.268694 0.514828 0.062 Uiso 1 1 calc R U . . .
C64 C 0.4076(5) 0.3713(3) 0.5320(4) 0.050(2) Uani 1 1 d . . . . .
C89 C 0.0606(5) 0.3496(4) 0.4092(4) 0.060(3) Uani 1 1 d . . . . .
H89A H 0.051418 0.374425 0.382812 0.073 Uiso 1 1 calc R U . . .
H89B H 0.098728 0.324430 0.394511 0.073 Uiso 1 1 calc R U . . .
C75 C 0.6222(5) 0.1787(4) 0.4095(4) 0.056(3) Uani 1 1 d . . . . .
C36 C 0.4931(5) 0.2493(3) 0.3157(3) 0.056(3) Uani 1 1 d . . . . .
H36A H 0.495377 0.290039 0.325684 0.067 Uiso 1 1 calc R U . . .
H36B H 0.531572 0.243104 0.287608 0.067 Uiso 1 1 calc R U . . .
C158 C 0.1865(5) 0.1550(4) -0.0014(4) 0.058(3) Uani 1 1 d . . . . .
H158 H 0.142519 0.137605 -0.027249 0.070 Uiso 1 1 calc R U . . .
C120 C 0.3231(6) 0.2239(5) -0.2523(3) 0.058(3) Uani 1 1 d . . . . .
C105 C 0.6243(5) 0.2012(4) 0.1061(3) 0.055(3) Uani 1 1 d . . . . .
H105 H 0.680397 0.196415 0.103305 0.066 Uiso 1 1 calc R U . . .
C130 C 0.6146(6) 0.3495(4) -0.0719(4) 0.064(3) Uani 1 1 d . . . . .
H13D H 0.565643 0.326793 -0.093359 0.077 Uiso 1 1 calc R U . . .
H13E H 0.642987 0.373749 -0.094958 0.077 Uiso 1 1 calc R U . . .
C23 C -0.0122(5) 0.2321(4) 0.4524(4) 0.051(3) Uani 1 1 d . . . . .
C116 C 0.0773(5) 0.2216(4) -0.1508(4) 0.054(3) Uani 1 1 d . . . . .
C122 C 0.4752(6) 0.2347(5) -0.2676(4) 0.061(3) Uani 1 1 d . . . . .
C63 C 0.3538(5) 0.3416(3) 0.5679(3) 0.051(2) Uani 1 1 d . . . . .
H63A H 0.344184 0.368580 0.599235 0.061 Uiso 1 1 calc R U . . .
H63B H 0.299565 0.326179 0.548079 0.061 Uiso 1 1 calc R U . . .
C40 C 0.2199(5) 0.2670(3) 0.2177(3) 0.051(2) Uani 1 1 d . . . . .
H40A H 0.228363 0.305405 0.237767 0.061 Uiso 1 1 calc R U . . .
H40B H 0.234716 0.268834 0.180701 0.061 Uiso 1 1 calc R U . . .
C123 C 0.5286(6) 0.2487(5) -0.2208(5) 0.062(3) Uani 1 1 d . . . . .
C139 C 0.2509(7) 0.1345(4) -0.2406(4) 0.058(3) Uani 1 1 d . . . . .
C124 C 0.6040(6) 0.2314(5) -0.2167(5) 0.064(3) Uani 1 1 d . . . . .
C79 C 0.0964(6) 0.1881(3) 0.6289(3) 0.054(3) Uani 1 1 d . . . . .
H79 H 0.120671 0.171489 0.656303 0.065 Uiso 1 1 calc R U . . .
C115 C 0.1187(5) 0.2356(3) -0.0996(4) 0.052(3) Uani 1 1 d . . . . .
C96 C -0.0143(5) 0.0817(4) 0.3861(4) 0.051(2) Uani 1 1 d . . . . .
C57 C 0.2844(6) 0.0791(4) 0.2491(4) 0.061(3) Uani 1 1 d . . . . .
C74 C 0.5866(6) 0.1955(4) 0.3636(4) 0.059(3) Uani 1 1 d . . . . .
H74 H 0.607085 0.183988 0.330057 0.071 Uiso 1 1 calc R U . . .
C82 C -0.0459(6) 0.1405(4) 0.6479(4) 0.062(3) Uani 1 1 d . . . . .
C140 C 0.3185(6) 0.1669(4) -0.2576(3) 0.060(3) Uani 1 1 d . . . . .
H140 H 0.361498 0.149382 -0.272993 0.072 Uiso 1 1 calc R U . . .
C153 C 0.5098(6) 0.2421(4) 0.0791(3) 0.058(3) Uani 1 1 d . . . . .
C45 C -0.0318(6) 0.1338(4) 0.1276(4) 0.065(3) Uani 1 1 d . . . . .
C137 C 0.5582(6) 0.0787(4) -0.0905(4) 0.061(3) Uani 1 1 d . . . . .
C113 C 0.1217(5) 0.2412(4) 0.0001(4) 0.061(3) Uani 1 1 d . . . . .
H11A H 0.079298 0.239307 0.026087 0.073 Uiso 1 1 calc R U . . .
H11B H 0.144959 0.280824 0.002089 0.073 Uiso 1 1 calc R U . . .
C128 C 0.6063(5) 0.1695(4) -0.1238(3) 0.056(3) Uani 1 1 d . . . . .
H128 H 0.599817 0.149358 -0.159295 0.067 Uiso 1 1 calc R U . . .
C18 C -0.0442(5) 0.2553(4) 0.3061(3) 0.054(3) Uani 1 1 d . . . . .
H18A H -0.104181 0.247220 0.295153 0.064 Uiso 1 1 calc R U . . .
H18B H -0.029368 0.296049 0.316272 0.064 Uiso 1 1 calc R U . . .
C108 C 0.4616(6) 0.2184(4) 0.1154(3) 0.060(3) Uani 1 1 d . . . . .
C117 C 0.1180(6) 0.2436(4) -0.1971(3) 0.056(3) Uani 1 1 d . . . . .
H11C H 0.075975 0.238174 -0.227954 0.068 Uiso 1 1 calc R U . . .
H11D H 0.135584 0.284149 -0.186430 0.068 Uiso 1 1 calc R U . . .
C149 C 0.0056(6) 0.1866(4) -0.0643(4) 0.069(3) Uani 1 1 d . . . . .
H149 H -0.018343 0.174305 -0.034162 0.083 Uiso 1 1 calc R U . . .
C109 C 0.3757(5) 0.2317(4) 0.1227(3) 0.057(3) Uani 1 1 d . . . . .
H10A H 0.378097 0.272583 0.128403 0.068 Uiso 1 1 calc R U . . .
H10B H 0.357088 0.218477 0.155540 0.068 Uiso 1 1 calc R U . . .
C150 C -0.0368(6) 0.1690(4) -0.1130(4) 0.077(3) Uani 1 1 d . . . . .
C100 C 0.6334(5) 0.2253(5) -0.1171(4) 0.063(3) Uani 1 1 d . . . . .
C162 C 0.3098(5) 0.3339(4) 0.0630(3) 0.058(3) Uani 1 1 d . . . . .
H16J H 0.356414 0.317171 0.047830 0.070 Uiso 1 1 calc R U . . .
H16K H 0.332343 0.361395 0.095131 0.070 Uiso 1 1 calc R U . . .
C154 C 0.5019(6) 0.1992(5) -0.3079(4) 0.069(3) Uani 1 1 d . . . . .
H154 H 0.468295 0.190241 -0.340860 0.082 Uiso 1 1 calc R U . . .
C151 C 0.0024(5) 0.1876(4) -0.1571(4) 0.067(3) Uani 1 1 d . . . . .
H151 H -0.024376 0.176030 -0.192141 0.081 Uiso 1 1 calc R U . . .
C125 C 0.6594(5) 0.2525(4) -0.1649(3) 0.061(3) Uani 1 1 d . . . . .
H12D H 0.660188 0.293097 -0.155578 0.073 Uiso 1 1 calc R U . . .
H12E H 0.716451 0.246144 -0.171473 0.073 Uiso 1 1 calc R U . . .
N146 N 0.3756(6) 0.4132(4) -0.2068(4) 0.102(3) Uani 1 1 d . . . . .
C174 C 0.2387(5) 0.2537(4) 0.4100(4) 0.055(3) Uani 1 1 d . . . . .
C70 C 0.3073(5) 0.0658(3) 0.4954(4) 0.055(3) Uani 1 1 d . . . . .
C155 C 0.5721(7) 0.1756(6) -0.3048(5) 0.082(4) Uani 1 1 d . . . . .
C163 C 0.2716(7) 0.3633(4) 0.0225(4) 0.065(3) Uani 1 1 d . . . . .
C85 C -0.0980(6) 0.1765(4) 0.6826(4) 0.077(3) Uani 1 1 d . . . . .
H85A H -0.135252 0.152801 0.701306 0.115 Uiso 1 1 calc R U . . .
H85B H -0.130542 0.195793 0.659770 0.115 Uiso 1 1 calc R U . . .
H85C H -0.061535 0.203921 0.709015 0.115 Uiso 1 1 calc R U . . .
C156 C 0.6257(7) 0.1938(5) -0.2579(5) 0.079(3) Uani 1 1 d . . . . .
H156 H 0.676869 0.180227 -0.254555 0.095 Uiso 1 1 calc R U . . .
C92 C 0.1214(10) 0.4412(5) 0.5338(5) 0.090(4) Uani 1 1 d . . . . .
H92 H 0.112591 0.465423 0.565213 0.108 Uiso 1 1 calc R U . . .
C67 C 0.5123(7) 0.4222(4) 0.5049(4) 0.072(3) Uani 1 1 d . . . . .
H67 H 0.565064 0.443024 0.503455 0.087 Uiso 1 1 calc R U . . .
C93 C 0.1963(8) 0.4289(5) 0.5198(5) 0.075(3) Uani 1 1 d . . . . .
H93 H 0.248272 0.443721 0.538823 0.090 Uiso 1 1 calc R U . . .
C103 C 0.6414(6) 0.2627(4) 0.0362(4) 0.061(3) Uani 1 1 d . . . . .
H10C H 0.700655 0.266038 0.048452 0.073 Uiso 1 1 calc R U . . .
H10D H 0.628084 0.300638 0.035630 0.073 Uiso 1 1 calc R U . . .
C121 C 0.3966(5) 0.2575(4) -0.2736(3) 0.063(3) Uani 1 1 d . . . . .
H12F H 0.383053 0.258508 -0.312023 0.075 Uiso 1 1 calc R U . . .
H12G H 0.404507 0.296199 -0.254278 0.075 Uiso 1 1 calc R U . . .
C142 C 0.2714(6) 0.3435(4) -0.1807(4) 0.067(3) Uani 1 1 d . . . . .
H14D H 0.225204 0.365443 -0.179267 0.080 Uiso 1 1 calc R U . . .
H14E H 0.267469 0.320876 -0.151565 0.080 Uiso 1 1 calc R U . . .
C84 C 0.0015(6) 0.1090(4) 0.6835(4) 0.080(3) Uani 1 1 d . . . . .
H84A H 0.040438 0.135499 0.709216 0.120 Uiso 1 1 calc R U . . .
H84B H 0.031901 0.084006 0.661285 0.120 Uiso 1 1 calc R U . . .
H84C H -0.037292 0.087281 0.702920 0.120 Uiso 1 1 calc R U . . .
C69 C 0.5362(6) 0.3926(4) 0.5954(4) 0.075(3) Uani 1 1 d . . . . .
H69A H 0.502317 0.397805 0.625789 0.112 Uiso 1 1 calc R U . . .
H69B H 0.583454 0.422449 0.600396 0.112 Uiso 1 1 calc R U . . .
H69C H 0.555989 0.356634 0.593430 0.112 Uiso 1 1 calc R U . . .
C53 C 0.2978(7) 0.4743(5) 0.3270(5) 0.085(4) Uani 1 1 d . . . . .
H53 H 0.287910 0.507456 0.314343 0.102 Uiso 1 1 calc R U . . .
C176 C 0.2152(6) 0.1953(3) 0.3860(4) 0.068(3) Uani 1 1 d . . . . .
H17A H 0.155140 0.187297 0.377854 0.102 Uiso 1 1 calc R U . . .
H17B H 0.232258 0.171653 0.411162 0.102 Uiso 1 1 calc R U . . .
H17C H 0.242278 0.187820 0.352834 0.102 Uiso 1 1 calc R U . . .
C135 C 0.5122(8) 0.4316(5) 0.0281(5) 0.075(3) Uani 1 1 d . . . . .
H135 H 0.465717 0.445087 0.042944 0.090 Uiso 1 1 calc R U . . .
C169 C 0.2322(6) 0.0601(4) -0.0076(4) 0.067(3) Uani 1 1 d . . . . .
C134 C 0.5923(11) 0.4480(5) 0.0476(5) 0.091(4) Uani 1 1 d . . . . .
H134 H 0.611714 0.474527 0.078700 0.109 Uiso 1 1 calc R U . . .
C83 C -0.1038(6) 0.0982(4) 0.6076(4) 0.091(4) Uani 1 1 d . . . . .
H83A H -0.138710 0.073493 0.626711 0.136 Uiso 1 1 calc R U . . .
H83B H -0.071357 0.076212 0.583840 0.136 Uiso 1 1 calc R U . . .
H83C H -0.138691 0.117535 0.586321 0.136 Uiso 1 1 calc R U . . .
C143 C 0.3482(6) 0.3807(4) -0.1720(4) 0.068(3) Uani 1 1 d . . . . .
C71 C 0.2965(6) 0.0579(4) 0.4327(3) 0.078(3) Uani 1 1 d . . . . .
H71A H 0.249738 0.075503 0.421449 0.117 Uiso 1 1 calc R U . . .
H71B H 0.286032 0.018114 0.418075 0.117 Uiso 1 1 calc R U . . .
H71C H 0.346884 0.075089 0.419408 0.117 Uiso 1 1 calc R U . . .
C72 C 0.2295(6) 0.0368(4) 0.5154(4) 0.082(3) Uani 1 1 d . . . . .
H72A H 0.236286 0.040604 0.554573 0.123 Uiso 1 1 calc R U . . .
H72B H 0.220613 -0.002745 0.499743 0.123 Uiso 1 1 calc R U . . .
H72C H 0.181898 0.053826 0.504708 0.123 Uiso 1 1 calc R U . . .
C178 C 0.1853(8) 0.6722(5) 0.7714(5) 0.100(4) Uani 1 1 d . . . . .
H17H H 0.132371 0.678480 0.754098 0.120 Uiso 1 1 calc R U . . .
H17I H 0.221429 0.708627 0.780260 0.120 Uiso 1 1 calc R U . . .
C58 C 0.2014(6) 0.0630(4) 0.2724(4) 0.087(3) Uani 1 1 d . . . . .
H58A H 0.187279 0.022423 0.266834 0.131 Uiso 1 1 calc R U . . .
H58B H 0.157940 0.078802 0.254231 0.131 Uiso 1 1 calc R U . . .
H58C H 0.206158 0.077564 0.310861 0.131 Uiso 1 1 calc R U . . .
C54 C 0.2714(6) 0.4573(4) 0.3719(4) 0.073(3) Uani 1 1 d . . . . .
H54 H 0.239559 0.476642 0.396328 0.087 Uiso 1 1 calc R U . . .
C166 C 0.2523(8) 0.4058(4) -0.0454(5) 0.079(3) Uani 1 1 d . . . . .
H166 H 0.260366 0.420411 -0.077614 0.095 Uiso 1 1 calc R U . . .
C165 C 0.1875(7) 0.4118(4) -0.0162(5) 0.078(3) Uani 1 1 d . . . . .
H165 H 0.142081 0.430395 -0.023458 0.094 Uiso 1 1 calc R U . . .
C66 C 0.4494(7) 0.4144(4) 0.4688(4) 0.071(3) Uani 1 1 d . . . . .
H66 H 0.450370 0.428684 0.435967 0.085 Uiso 1 1 calc R U . . .
C98 C -0.0837(6) 0.0527(4) 0.4146(4) 0.083(3) Uani 1 1 d . . . . .
H98A H -0.079292 0.013059 0.411469 0.124 Uiso 1 1 calc R U . . .
H98B H -0.137329 0.057111 0.397847 0.124 Uiso 1 1 calc R U . . .
H98C H -0.078551 0.069438 0.452500 0.124 Uiso 1 1 calc R U . . .
C147 C 0.2460(6) 0.0712(4) -0.2490(4) 0.073(3) Uani 1 1 d . . . . .
C180 C 0.3049(6) 0.6210(4) 0.7558(4) 0.085(3) Uani 1 1 d . . . . .
H18C H 0.292725 0.598554 0.784330 0.102 Uiso 1 1 calc R U . . .
H18D H 0.329310 0.597805 0.727348 0.102 Uiso 1 1 calc R U . . .
C179 C 0.1687(7) 0.6503(4) 0.8230(4) 0.087(3) Uani 1 1 d . . . . .
H17J H 0.221178 0.645316 0.841861 0.104 Uiso 1 1 calc R U . . .
H17K H 0.132502 0.613851 0.815108 0.104 Uiso 1 1 calc R U . . .
C56 C 0.3848(6) 0.4383(4) 0.2542(4) 0.086(3) Uani 1 1 d . . . . .
H56A H 0.443925 0.450006 0.264324 0.129 Uiso 1 1 calc R U . . .
H56B H 0.363529 0.464959 0.233948 0.129 Uiso 1 1 calc R U . . .
H56C H 0.376098 0.401392 0.231959 0.129 Uiso 1 1 calc R U . . .
C136 C 0.7289(7) 0.4251(4) 0.0175(4) 0.097(4) Uani 1 1 d . . . . .
H13F H 0.747194 0.393244 0.031206 0.145 Uiso 1 1 calc R U . . .
H13G H 0.752214 0.459431 0.041741 0.145 Uiso 1 1 calc R U . . .
H13H H 0.747748 0.426674 -0.018250 0.145 Uiso 1 1 calc R U . . .
C73 C 0.3811(6) 0.0387(4) 0.5111(4) 0.085(3) Uani 1 1 d . . . . .
H73A H 0.430639 0.056766 0.497552 0.127 Uiso 1 1 calc R U . . .
H73B H 0.371107 -0.000877 0.495597 0.127 Uiso 1 1 calc R U . . .
H73C H 0.388994 0.042680 0.550242 0.127 Uiso 1 1 calc R U . . .
C148 C 0.1716(7) 0.0430(4) -0.2261(4) 0.087(4) Uani 1 1 d . . . . .
H14F H 0.121290 0.053843 -0.241731 0.130 Uiso 1 1 calc R U . . .
H14G H 0.176224 0.054368 -0.187103 0.130 Uiso 1 1 calc R U . . .
H14H H 0.168981 0.002600 -0.234647 0.130 Uiso 1 1 calc R U . . .
C99 C 0.0676(6) 0.0713(4) 0.4096(4) 0.093(4) Uani 1 1 d . . . . .
H99A H 0.072834 0.083841 0.448487 0.139 Uiso 1 1 calc R U . . .
H99B H 0.112393 0.091794 0.393534 0.139 Uiso 1 1 calc R U . . .
H99C H 0.070897 0.031432 0.402247 0.139 Uiso 1 1 calc R U . . .
C95 C -0.0265(7) 0.4155(4) 0.4960(4) 0.090(3) Uani 1 1 d . . . . .
H95A H -0.051389 0.407828 0.458955 0.135 Uiso 1 1 calc R U . . .
H95B H -0.035592 0.452491 0.512889 0.135 Uiso 1 1 calc R U . . .
H95C H -0.052049 0.387508 0.516017 0.135 Uiso 1 1 calc R U . . .
C181 C 0.1717(6) 0.5800(4) 0.7142(4) 0.089(4) Uani 1 1 d . . . . .
H18E H 0.159666 0.562988 0.746330 0.107 Uiso 1 1 calc R U . . .
H18F H 0.204408 0.555705 0.692267 0.107 Uiso 1 1 calc R U . . .
C188 C -0.0462(7) 0.5062(6) 0.6316(4) 0.103(5) Uani 1 1 d . . . . .
H18G H -0.044029 0.524841 0.600052 0.155 Uiso 1 1 calc R U . . .
H18H H -0.088063 0.519615 0.654008 0.155 Uiso 1 1 calc R U . . .
H18I H -0.060455 0.465968 0.619976 0.155 Uiso 1 1 calc R U . . .
C97 C -0.0249(8) 0.0536(4) 0.3277(5) 0.103(4) Uani 1 1 d . . . . .
H97A H -0.018913 0.014310 0.325674 0.154 Uiso 1 1 calc R U . . .
H97B H 0.017215 0.071843 0.307802 0.154 Uiso 1 1 calc R U . . .
H97C H -0.079892 0.056584 0.311915 0.154 Uiso 1 1 calc R U . . .
C168 C 0.1455(7) 0.3825(4) 0.0696(4) 0.093(4) Uani 1 1 d . . . . .
H16L H 0.096825 0.354630 0.057087 0.140 Uiso 1 1 calc R U . . .
H16M H 0.128180 0.418921 0.079797 0.140 Uiso 1 1 calc R U . . .
H16N H 0.174490 0.372203 0.100803 0.140 Uiso 1 1 calc R U . . .
O187 O 0.3982(11) 0.2694(5) -0.0403(4) 0.318(12) Uani 1 1 d D . . . .
C182 C 0.2362(8) 0.6668(4) 0.6832(5) 0.096(4) Uani 1 1 d . . . . .
H18J H 0.181221 0.673219 0.669279 0.115 Uiso 1 1 calc R U . . .
H18K H 0.269696 0.703570 0.696144 0.115 Uiso 1 1 calc R U . . .
C145 C 0.4633(8) 0.4312(5) -0.1366(5) 0.112(5) Uani 1 1 d . . . . .
H145 H 0.508482 0.447954 -0.111367 0.134 Uiso 1 1 calc R U . . .
C191 C 0.4516(9) 0.6171(5) 0.8366(4) 0.127(5) Uani 1 1 d . . . . .
H19A H 0.414861 0.581777 0.825033 0.191 Uiso 1 1 calc R U . . .
H19B H 0.433586 0.636552 0.869519 0.191 Uiso 1 1 calc R U . . .
H19C H 0.508194 0.609789 0.843529 0.191 Uiso 1 1 calc R U . . .
C78 C 0.6907(7) 0.1439(5) 0.4059(4) 0.085(3) Uani 1 1 d . . . . .
C1 C 0.6907(5) 0.1659(4) 0.2100(3) 0.066(3) Uani 1 1 d . . . . .
H1A H 0.731166 0.183938 0.188880 0.098 Uiso 1 1 calc R U . . .
H1B H 0.716554 0.140464 0.229541 0.098 Uiso 1 1 calc R U . . .
H1C H 0.670962 0.194209 0.235484 0.098 Uiso 1 1 calc R U . . .
C2 C 0.5569(6) 0.1061(4) 0.2067(3) 0.072(3) Uani 1 1 d . . . . .
H2A H 0.540703 0.134710 0.233627 0.107 Uiso 1 1 calc R U . . .
H2B H 0.582748 0.079496 0.224651 0.107 Uiso 1 1 calc R U . . .
H2C H 0.507870 0.086632 0.183902 0.107 Uiso 1 1 calc R U . . .
C49 C 0.3481(6) 0.0484(4) 0.2720(4) 0.081(3) Uani 1 1 d . . . . .
H49A H 0.358111 0.061029 0.310763 0.121 Uiso 1 1 calc R U . . .
H49B H 0.399718 0.055952 0.255125 0.121 Uiso 1 1 calc R U . . .
H49C H 0.328032 0.008429 0.264926 0.121 Uiso 1 1 calc R U . . .
C4 C 0.6471(6) 0.0891(4) 0.1325(4) 0.074(3) Uani 1 1 d . . . . .
H4A H 0.600624 0.070241 0.107064 0.111 Uiso 1 1 calc R U . . .
H4B H 0.669280 0.061894 0.151649 0.111 Uiso 1 1 calc R U . . .
H4C H 0.690346 0.106623 0.112944 0.111 Uiso 1 1 calc R U . . .
C6 C 0.2722(6) 0.0587(4) 0.1871(4) 0.081(3) Uani 1 1 d . . . . .
H6A H 0.258323 0.018125 0.179858 0.122 Uiso 1 1 calc R U . . .
H6B H 0.323367 0.069981 0.171037 0.122 Uiso 1 1 calc R U . . .
H6C H 0.227352 0.075315 0.171497 0.122 Uiso 1 1 calc R U . . .
C187 C 0.3675(7) 0.6701(5) 0.7786(5) 0.107(4) Uani 1 1 d . . . . .
H18L H 0.347633 0.690426 0.810963 0.128 Uiso 1 1 calc R U . . .
H18M H 0.374772 0.695635 0.752078 0.128 Uiso 1 1 calc R U . . .
C13 C 0.2384(7) 0.0491(4) -0.3092(5) 0.098(4) Uani 1 1 d . . . . .
H13I H 0.228948 0.008351 -0.315028 0.147 Uiso 1 1 calc R U . . .
H13J H 0.289456 0.062142 -0.324457 0.147 Uiso 1 1 calc R U . . .
H13K H 0.191917 0.062593 -0.326644 0.147 Uiso 1 1 calc R U . . .
C144 C 0.0375(11) 0.5188(4) 0.6636(5) 0.149(7) Uani 1 1 d . . . . .
H14I H 0.074031 0.496511 0.642852 0.179 Uiso 1 1 calc R U . . .
H14J H 0.030007 0.502838 0.696836 0.179 Uiso 1 1 calc R U . . .
C68 C -0.1122(8) 0.0803(5) -0.1014(6) 0.145(6) Uani 1 1 d . . . . .
H68A H -0.080561 0.088644 -0.066240 0.218 Uiso 1 1 calc R U . . .
H68B H -0.084570 0.055748 -0.126147 0.218 Uiso 1 1 calc R U . . .
H68C H -0.167918 0.061923 -0.097779 0.218 Uiso 1 1 calc R U . . .
C62 C -0.1172(8) 0.1316(6) -0.1221(5) 0.119(5) Uani 1 1 d . . . . .
C175 C 0.1264(8) 0.6929(5) 0.8580(6) 0.111(4) Uani 1 1 d . . . . .
H17L H 0.164569 0.728447 0.866111 0.133 Uiso 1 1 calc R U . . .
H17M H 0.076870 0.699480 0.836918 0.133 Uiso 1 1 calc R U . . .
C170 C 0.4504(9) 0.4443(5) -0.1841(6) 0.131(5) Uani 1 1 d . . . . .
H17D H 0.485297 0.470037 -0.200140 0.158 Uiso 1 1 calc R U . . .
C65 C -0.1780(8) 0.1623(8) -0.0778(6) 0.183(8) Uani 1 1 d . . . . .
H65A H -0.228947 0.136736 -0.076589 0.275 Uiso 1 1 calc R U . . .
H65B H -0.191604 0.196461 -0.089255 0.275 Uiso 1 1 calc R U . . .
H65C H -0.148244 0.171329 -0.042012 0.275 Uiso 1 1 calc R U . . .
C173 C 0.3341(7) 0.4180(5) -0.2576(4) 0.121(5) Uani 1 1 d . . . . .
H17E H 0.341278 0.386380 -0.284614 0.182 Uiso 1 1 calc R U . . .
H17F H 0.357713 0.452671 -0.269004 0.182 Uiso 1 1 calc R U . . .
H17G H 0.275112 0.418141 -0.253694 0.182 Uiso 1 1 calc R U . . .
C146 C 0.0899(8) 0.5792(5) 0.6819(5) 0.119(4) Uani 1 1 d . . . . .
H14K H 0.101102 0.596070 0.649560 0.143 Uiso 1 1 calc R U . . .
H14L H 0.056041 0.602703 0.703736 0.143 Uiso 1 1 calc R U . . .
C177 C 0.1013(10) 0.6771(6) 0.9085(6) 0.162(6) Uani 1 1 d . . . . .
H17N H 0.053948 0.647259 0.901184 0.242 Uiso 1 1 calc R U . . .
H17O H 0.085683 0.709384 0.931085 0.242 Uiso 1 1 calc R U . . .
H17P H 0.147246 0.664159 0.927030 0.242 Uiso 1 1 calc R U . . .
C189 C 0.4489(8) 0.6526(5) 0.7933(4) 0.108(4) Uani 1 1 d . . . . .
H18N H 0.489736 0.686588 0.804619 0.129 Uiso 1 1 calc R U . . .
H18O H 0.467081 0.632046 0.760526 0.129 Uiso 1 1 calc R U . . .
C12 C 0.3229(8) 0.0553(5) -0.2235(5) 0.120(4) Uani 1 1 d . . . . .
H12H H 0.323537 0.063866 -0.184357 0.180 Uiso 1 1 calc R U . . .
H12I H 0.371729 0.076213 -0.235216 0.180 Uiso 1 1 calc R U . . .
H12J H 0.323397 0.015354 -0.234223 0.180 Uiso 1 1 calc R U . . .
C161 C 0.7398(13) 0.1483(10) 0.4589(6) 0.264(14) Uani 1 1 d . . . . .
H16A H 0.775148 0.184539 0.467105 0.396 Uiso 1 1 calc R U . . .
H16B H 0.774219 0.118681 0.457022 0.396 Uiso 1 1 calc R U . . .
H16C H 0.702099 0.144604 0.486995 0.396 Uiso 1 1 calc R U . . .
C91 C 0.1521(11) 0.0315(5) 0.0058(6) 0.176(8) Uani 1 1 d . . . . .
H91A H 0.106911 0.048923 -0.008193 0.264 Uiso 1 1 calc R U . . .
H91B H 0.151811 0.034489 0.044761 0.264 Uiso 1 1 calc R U . . .
H91C H 0.144840 -0.007797 -0.010535 0.264 Uiso 1 1 calc R U . . .
C37 C 0.6019(10) 0.1371(9) -0.3493(6) 0.166(8) Uani 1 1 d . . . . .
C184 C 0.2727(9) 0.6726(6) 0.5926(5) 0.122(5) Uani 1 1 d . . . . .
H18P H 0.215268 0.670809 0.577070 0.146 Uiso 1 1 calc R U . . .
H18Q H 0.296390 0.711984 0.605064 0.146 Uiso 1 1 calc R U . . .
C88 C 0.2306(10) 0.0510(5) -0.0685(4) 0.143(6) Uani 1 1 d . . . . .
H88A H 0.226764 0.011150 -0.082085 0.215 Uiso 1 1 calc R U . . .
H88B H 0.281354 0.070813 -0.079143 0.215 Uiso 1 1 calc R U . . .
H88C H 0.182763 0.065052 -0.083572 0.215 Uiso 1 1 calc R U . . .
C7 C 0.4847(9) 0.0640(4) -0.1306(6) 0.152(6) Uani 1 1 d . . . . .
H7A H 0.438717 0.081513 -0.116460 0.228 Uiso 1 1 calc R U . . .
H7B H 0.468655 0.023582 -0.137832 0.228 Uiso 1 1 calc R U . . .
H7C H 0.498414 0.077359 -0.163991 0.228 Uiso 1 1 calc R U . . .
C183 C 0.2750(9) 0.6387(5) 0.6395(6) 0.124(5) Uani 1 1 d . . . . .
H18R H 0.245072 0.600583 0.627676 0.148 Uiso 1 1 calc R U . . .
H18S H 0.332788 0.636159 0.651193 0.148 Uiso 1 1 calc R U . . .
C44 C 0.5391(11) 0.0552(5) -0.0415(5) 0.171(8) Uani 1 1 d . . . . .
H44A H 0.587358 0.064569 -0.015231 0.257 Uiso 1 1 calc R U . . .
H44B H 0.524954 0.014716 -0.050653 0.257 Uiso 1 1 calc R U . . .
H44C H 0.492283 0.070776 -0.026265 0.257 Uiso 1 1 calc R U . . .
C48 C 0.6222(10) 0.0473(5) -0.1157(7) 0.181(7) Uani 1 1 d . . . . .
H48A H 0.638152 0.062172 -0.147922 0.272 Uiso 1 1 calc R U . . .
H48B H 0.599230 0.007843 -0.125523 0.272 Uiso 1 1 calc R U . . .
H48C H 0.670841 0.051400 -0.090109 0.272 Uiso 1 1 calc R U . . .
C86 C 0.2979(12) 0.0332(6) 0.0137(8) 0.245(12) Uani 1 1 d . . . . .
H86A H 0.298689 0.037933 0.052825 0.368 Uiso 1 1 calc R U . . .
H86B H 0.351158 0.050149 0.003687 0.368 Uiso 1 1 calc R U . . .
H86C H 0.288173 -0.006479 -0.001220 0.368 Uiso 1 1 calc R U . . .
C9 C 0.5726(11) 0.1383(7) -0.4009(4) 0.177(8) Uani 1 1 d . . . . .
H9A H 0.600493 0.171526 -0.412903 0.265 Uiso 1 1 calc R U . . .
H9B H 0.513020 0.139335 -0.402341 0.265 Uiso 1 1 calc R U . . .
H9C H 0.583267 0.105033 -0.424343 0.265 Uiso 1 1 calc R U . . .
C167 C 0.7458(10) 0.1517(8) 0.3647(7) 0.234(11) Uani 1 1 d . . . . .
H16D H 0.713863 0.145263 0.329720 0.351 Uiso 1 1 calc R U . . .
H16E H 0.785499 0.125445 0.364631 0.351 Uiso 1 1 calc R U . . .
H16F H 0.775460 0.189826 0.371769 0.351 Uiso 1 1 calc R U . . .
C131 C -0.1030(16) 0.1568(13) 0.0950(9) 0.098(10) Uani 0.5 1 d . . P A 1
H13A H -0.135062 0.177347 0.120345 0.147 Uiso 0.5 1 calc R U P A 1
H13B H -0.139571 0.125537 0.073120 0.147 Uiso 0.5 1 calc R U P A 1
H13C H -0.077994 0.181592 0.071780 0.147 Uiso 0.5 1 calc R U P A 1
C164 C 0.6538(12) 0.0862(7) 0.3962(12) 0.306(17) Uani 1 1 d . . . . .
H16G H 0.614070 0.079778 0.422711 0.460 Uiso 1 1 calc R U . . .
H16H H 0.696911 0.062787 0.399280 0.460 Uiso 1 1 calc R U . . .
H16I H 0.625267 0.076980 0.360106 0.460 Uiso 1 1 calc R U . . .
C94 C 0.0275(16) 0.1153(9) 0.0845(10) 0.070(8) Uani 0.5 1 d . . P A 1
H94A H 0.049657 0.147375 0.068397 0.105 Uiso 0.5 1 calc R U P A 1
H94B H -0.003037 0.086429 0.056616 0.105 Uiso 0.5 1 calc R U P A 1
H94C H 0.073101 0.100584 0.101627 0.105 Uiso 0.5 1 calc R U P A 1
C185 C 0.3233(13) 0.6459(8) 0.5522(8) 0.222(10) Uani 1 1 d . . . . .
H18T H 0.327513 0.666950 0.522384 0.333 Uiso 1 1 calc R U . . .
H18U H 0.297057 0.607675 0.538750 0.333 Uiso 1 1 calc R U . . .
H18V H 0.378655 0.645635 0.569028 0.333 Uiso 1 1 calc R U . . .
C157 C 0.0021(17) 0.0789(9) 0.1351(9) 0.099(8) Uani 0.5 1 d . . P A 2
H15A H 0.060751 0.082725 0.128824 0.148 Uiso 0.5 1 calc R U P A 2
H15B H -0.028594 0.047873 0.109433 0.148 Uiso 0.5 1 calc R U P A 2
H15C H -0.004611 0.071724 0.171679 0.148 Uiso 0.5 1 calc R U P A 2
C152 C -0.0700(14) 0.0839(9) 0.1519(8) 0.069(7) Uani 0.5 1 d . . P A 1
H15D H -0.026347 0.063560 0.163117 0.104 Uiso 0.5 1 calc R U P A 1
H15E H -0.109493 0.059150 0.125130 0.104 Uiso 0.5 1 calc R U P A 1
H15F H -0.098639 0.096966 0.183130 0.104 Uiso 0.5 1 calc R U P A 1
C141 C -0.1267(14) 0.1178(16) 0.1275(15) 0.151(15) Uani 0.5 1 d . . P A 2
H14A H -0.140409 0.111484 0.163409 0.227 Uiso 0.5 1 calc R U P A 2
H14B H -0.145403 0.083748 0.101678 0.227 Uiso 0.5 1 calc R U P A 2
H14C H -0.154292 0.147994 0.117396 0.227 Uiso 0.5 1 calc R U P A 2
C129 C -0.018(2) 0.1482(13) 0.0747(11) 0.127(13) Uani 0.5 1 d . . P A 2
H12A H -0.032764 0.185004 0.072835 0.190 Uiso 0.5 1 calc R U P A 2
H12B H -0.051213 0.120560 0.047093 0.190 Uiso 0.5 1 calc R U P A 2
H12C H 0.040965 0.148701 0.068822 0.190 Uiso 0.5 1 calc R U P A 2
C77 C -0.1664(6) 0.1273(5) -0.1727(4) 0.111(5) Uani 1 1 d . . . . .
H77A H -0.137269 0.110140 -0.201973 0.166 Uiso 1 1 calc R U . . .
H77B H -0.175213 0.164497 -0.178797 0.166 Uiso 1 1 calc R U . . .
H77C H -0.219804 0.104365 -0.171599 0.166 Uiso 1 1 calc R U . . .
C8 C 0.6633(9) 0.1060(5) -0.3350(4) 0.123(5) Uani 1 1 d . . . . .
H8A H 0.662295 0.073418 -0.362708 0.185 Uiso 1 1 calc R U . . .
H8B H 0.652690 0.093805 -0.300649 0.185 Uiso 1 1 calc R U . . .
H8C H 0.717540 0.129120 -0.331568 0.185 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1576(3) 0.48428(16) -0.15822(17) 0.1222(13) Uani 1 1 d . . . . .
Cl2 Cl 0.6972(3) 0.49446(14) -0.11987(14) 0.1114(12) Uani 1 1 d . . . . .
O2 O 0.7787(7) 0.4847(3) -0.1012(3) 0.141(3) Uani 1 1 d . . . . .
O5 O 0.2417(7) 0.4931(4) -0.1484(4) 0.166(4) Uani 1 1 d . . . . .
O1 O 0.7070(6) 0.5428(3) -0.1414(3) 0.159(4) Uani 1 1 d . . . . .
O7 O 0.6502(6) 0.5018(4) -0.0727(4) 0.137(3) Uani 1 1 d . . . . .
O3 O 0.6579(6) 0.4478(4) -0.1576(4) 0.168(4) Uani 1 1 d . . . . .
C11 C 0.3780(7) 0.1853(4) -0.0951(6) 0.145(6) Uani 1 1 d . . . . .
H11E H 0.422552 0.176157 -0.117223 0.217 Uiso 1 1 calc R U . . .
H11F H 0.324582 0.169058 -0.114617 0.217 Uiso 1 1 calc R U . . .
H11G H 0.383757 0.170098 -0.061658 0.217 Uiso 1 1 calc R U . . .
O11 O 0.1278(10) 0.4925(5) -0.2057(6) 0.337(12) Uani 1 1 d . . . . .
C186 C 0.3823(6) 0.2443(5) -0.0829(4) 0.062(3) Uani 1 1 d D . . . .
O6 O 0.3127(5) 0.5023(4) 0.6485(4) 0.150(4) Uani 1 1 d . . . . .
O8 O 0.1261(7) 0.4341(4) -0.1488(5) 0.191(5) Uani 1 1 d . . . . .
O14 O 0.4361(7) 0.4753(5) 0.6582(5) 0.195(5) Uani 1 1 d . . . . .
O28 O 0.1278(13) 0.5269(7) -0.1224(9) 0.415(18) Uani 1 1 d . . . . .
Cl3 Cl 0.3992(2) 0.51321(13) 0.63647(13) 0.0901(10) Uani 1 1 d . . . . .
O4 O 0.4281(5) 0.5680(3) 0.6545(4) 0.159(4) Uani 1 1 d . . . . .
O9 O 0.3936(7) 0.5016(4) 0.5813(4) 0.165(4) Uani 1 1 d . . . . .
C3 C 0.5261(13) 0.0719(9) -0.3500(9) 0.268(13) Uani 1 1 d . . . . .
H3A H 0.534416 0.057863 -0.316239 0.402 Uiso 1 1 calc R U . . .
H3B H 0.534741 0.043687 -0.380008 0.402 Uiso 1 1 calc R U . . .
H3C H 0.469625 0.080388 -0.354239 0.402 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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'
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
O173 Zn1 O175 55.7(2) . . ?
N65 Zn1 O173 129.0(3) . . ?
N65 Zn1 O175 89.0(2) . . ?
N65 Zn1 N55 102.4(3) . . ?
N94 Zn1 O173 111.7(3) . . ?
N94 Zn1 O175 102.6(2) . . ?
N94 Zn1 N65 111.2(4) . . ?
N94 Zn1 N55 106.1(3) . . ?
N55 Zn1 O173 91.0(3) . . ?
N55 Zn1 O175 142.5(3) . . ?
N131 Zn2 N144 105.4(3) . . ?
N131 Zn2 O185 130.0(4) . . ?
N131 Zn2 O187 99.0(4) . . ?
N167 Zn2 N131 111.9(4) . . ?
N167 Zn2 N144 107.4(3) . . ?
N167 Zn2 O185 110.3(4) . . ?
N167 Zn2 O187 96.8(5) . . ?
N144 Zn2 O185 86.0(3) . . ?
N144 Zn2 O187 135.5(4) . . ?
O187 Zn2 O185 50.3(3) . . ?
C34 O77 H77 109.5 . . ?
C30 O62 C63 119.3(6) . . ?
C38 O49 C50 119.0(6) . . ?
C119 O141 C142 118.3(6) . . ?
C16 O44 H44 109.5 . . ?
C87 O88 C89 113.7(6) . . ?
C26 O86 H86 109.5 . . ?
C101 O129 C130 116.8(6) . . ?
C111 O161 C162 117.9(7) . . ?
C123 O157 H157 109.5 . . ?
C174 O173 Zn1 101.9(6) . . ?
C115 O152 H152 109.5 . . ?
C174 O175 Zn1 83.2(6) . . ?
C153 O170 H170 109.5 . . ?
C64 N65 Zn1 134.2(6) . . ?
C64 N65 C66 104.4(8) . . ?
C66 N65 Zn1 121.5(7) . . ?
C132 N133 C134 106.3(11) . . ?
C132 N133 C136 126.3(13) . . ?
C134 N133 C136 127.3(12) . . ?
C90 N94 Zn1 133.7(9) . . ?
C90 N94 C93 104.8(9) . . ?
C93 N94 Zn1 121.4(8) . . ?
C51 N55 Zn1 127.2(6) . . ?
C51 N55 C54 106.1(8) . . ?
C54 N55 Zn1 126.6(8) . . ?
C64 N68 C67 107.3(7) . . ?
C64 N68 C69 127.4(8) . . ?
C67 N68 C69 125.3(8) . . ?
C90 N91 C92 104.8(11) . . ?
C90 N91 C95 128.0(10) . . ?
C92 N91 C95 127.2(12) . . ?
C132 N131 Zn2 130.7(10) . . ?
C132 N131 C135 107.3(10) . . ?
C135 N131 Zn2 122.0(9) . . ?
C51 N52 C56 124.5(10) . . ?
C53 N52 C51 108.4(8) . . ?
C53 N52 C56 127.0(9) . . ?
C52 C38 O49 123.5(8) . . ?
C39 C38 O49 116.2(8) . . ?
C39 C38 C52 120.2(8) . . ?
C30 C29 C61 115.7(9) . . ?
C30 C29 C28 121.6(9) . . ?
C61 C29 C28 122.6(8) . . ?
C127 C126 H126 117.6 . . ?
C127 C126 C102 124.7(8) . . ?
C102 C126 H126 117.6 . . ?
C16 C17 C18 118.0(10) . . ?
C43 C17 C16 119.2(10) . . ?
C43 C17 C18 122.7(9) . . ?
C14 C47 C57 123.5(8) . . ?
C46 C47 C14 115.8(8) . . ?
C46 C47 C57 120.8(8) . . ?
O44 C16 C17 118.0(10) . . ?
O44 C16 C15 121.4(9) . . ?
C17 C16 C15 120.4(10) . . ?
O141 C119 C118 123.0(10) . . ?
O141 C119 C120 119.3(8) . . ?
C120 C119 C118 117.6(10) . . ?
O129 C101 C102 117.8(9) . . ?
O129 C101 C100 121.8(8) . . ?
C100 C101 C102 120.2(9) . . ?
C22 C21 C96 121.2(8) . . ?
C20 C21 C22 116.5(8) . . ?
C20 C21 C96 122.3(10) . . ?
C178 N177 C180 112.8(9) . . ?
C178 N177 C182 104.0(9) . . ?
C180 N177 C182 113.0(9) . . ?
C181 N177 C178 112.2(9) . . ?
C181 N177 C180 105.6(8) . . ?
C181 N177 C182 109.3(8) . . ?
O86 C26 C25 118.4(7) . . ?
O86 C26 C27 118.6(8) . . ?
C25 C26 C27 122.9(7) . . ?
C21 C22 H22 117.8 . . ?
C23 C22 C21 124.5(8) . . ?
C23 C22 H22 117.8 . . ?
C38 C52 C36 122.6(8) . . ?
C14 C52 C38 118.6(8) . . ?
C14 C52 C36 118.7(8) . . ?
C61 C60 C70 123.3(8) . . ?
C59 C60 C61 113.3(9) . . ?
C59 C60 C70 123.3(9) . . ?
O77 C34 C35 117.4(8) . . ?
O77 C34 C33 119.7(9) . . ?
C35 C34 C33 122.7(9) . . ?
C34 C35 C36 119.9(8) . . ?
C74 C35 C34 117.0(8) . . ?
C74 C35 C36 123.1(9) . . ?
C16 C15 C41 118.6(9) . . ?
C16 C15 C40 119.5(10) . . ?
C41 C15 C40 121.8(9) . . ?
C126 C127 C137 121.0(8) . . ?
C126 C127 C128 115.1(8) . . ?
C128 C127 C137 123.9(9) . . ?
C1 C171 C106 108.9(7) . . ?
C2 C171 C106 110.7(8) . . ?
C2 C171 C1 107.6(7) . . ?
C2 C171 C4 110.1(8) . . ?
C4 C171 C106 109.3(7) . . ?
C4 C171 C1 110.3(8) . . ?
C17 C43 H43 118.6 . . ?
C42 C43 C17 122.8(9) . . ?
C42 C43 H43 118.6 . . ?
C47 C14 H14 118.3 . . ?
C52 C14 C47 123.4(8) . . ?
C52 C14 H14 118.3 . . ?
C33 C76 H76 117.9 . . ?
C33 C76 C75 124.2(9) . . ?
C75 C76 H76 117.9 . . ?
C163 N164 C165 110.3(9) . . ?
C163 N164 C168 126.6(9) . . ?
C165 N164 C168 123.1(11) . . ?
C163 N167 Zn2 134.3(8) . . ?
C163 N167 C166 106.0(9) . . ?
C166 N167 Zn2 119.7(8) . . ?
C107 C106 C171 124.9(7) . . ?
C107 C106 C105 116.2(8) . . ?
C105 C106 C171 118.9(9) . . ?
C87 C19 C20 118.1(8) . . ?
C87 C19 C18 121.8(8) . . ?
C20 C19 C18 120.0(9) . . ?
O49 C50 H50A 108.9 . . ?
O49 C50 H50B 108.9 . . ?
O49 C50 C51 113.5(7) . . ?
H50A C50 H50B 107.7 . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C29 C30 O62 120.3(9) . . ?
C29 C30 C31 121.4(9) . . ?
C31 C30 O62 118.0(7) . . ?
C111 C112 C113 121.1(9) . . ?
C158 C112 C111 119.5(8) . . ?
C158 C112 C113 119.1(9) . . ?
N94 C90 C89 122.5(11) . . ?
N91 C90 N94 113.1(10) . . ?
N91 C90 C89 124.3(10) . . ?
C143 N144 Zn2 131.1(6) . . ?
C145 N144 Zn2 122.9(8) . . ?
C145 N144 C143 105.9(8) . . ?
C111 C110 C160 118.0(9) . . ?
C111 C110 C109 122.3(9) . . ?
C160 C110 C109 119.5(8) . . ?
C43 C42 C41 117.7(9) . . ?
C43 C42 C45 122.1(9) . . ?
C41 C42 C45 120.0(10) . . ?
C26 C25 C24 119.6(7) . . ?
C81 C25 C26 118.2(7) . . ?
C81 C25 C24 122.2(8) . . ?
O88 C87 C23 116.6(9) . . ?
C19 C87 O88 121.1(8) . . ?
C19 C87 C23 122.0(9) . . ?
C186 O185 Zn2 96.8(8) . . ?
C30 C31 C32 122.1(8) . . ?
C59 C31 C30 118.2(8) . . ?
C59 C31 C32 119.6(9) . . ?
C34 C33 C32 120.8(9) . . ?
C76 C33 C34 116.6(9) . . ?
C76 C33 C32 122.6(8) . . ?
C29 C61 H61 117.0 . . ?
C60 C61 C29 126.0(8) . . ?
C60 C61 H61 117.0 . . ?
O161 C111 C112 118.2(8) . . ?
O161 C111 C110 121.1(9) . . ?
C110 C111 C112 120.2(9) . . ?
C31 C32 H32A 108.3 . . ?
C31 C32 H32B 108.3 . . ?
C33 C32 C31 116.1(7) . . ?
C33 C32 H32A 108.3 . . ?
C33 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C110 C160 H160 118.3 . . ?
C159 C160 C110 123.3(8) . . ?
C159 C160 H160 118.3 . . ?
N133 C132 C130 123.5(12) . . ?
N131 C132 N133 110.7(12) . . ?
N131 C132 C130 125.5(11) . . ?
C160 C159 C169 124.7(8) . . ?
C158 C159 C160 115.9(9) . . ?
C158 C159 C169 119.3(9) . . ?
C60 C59 C31 125.3(9) . . ?
C60 C59 H59 117.3 . . ?
C31 C59 H59 117.3 . . ?
C105 C104 C103 119.2(10) . . ?
C153 C104 C105 119.4(8) . . ?
C153 C104 C103 121.4(8) . . ?
C26 C27 C28 122.1(7) . . ?
C26 C27 C79 116.1(8) . . ?
C79 C27 C28 121.6(7) . . ?
C15 C41 C42 121.1(9) . . ?
C15 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C38 C39 C46 118.1(8) . . ?
C38 C39 C40 121.1(8) . . ?
C46 C39 C40 120.6(8) . . ?
C126 C102 C101 116.8(9) . . ?
C126 C102 C103 123.7(8) . . ?
C101 C102 C103 119.3(9) . . ?
C81 C80 C79 117.6(7) . . ?
C81 C80 C82 119.6(8) . . ?
C79 C80 C82 122.8(7) . . ?
C119 C118 C117 120.2(9) . . ?
C138 C118 C119 119.1(10) . . ?
C138 C118 C117 120.6(8) . . ?
C118 C138 H138 118.0 . . ?
C139 C138 C118 124.0(9) . . ?
C139 C138 H138 118.0 . . ?
C21 C20 C19 122.6(9) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C115 C114 C113 119.3(7) . . ?
C149 C114 C115 117.8(8) . . ?
C149 C114 C113 122.9(8) . . ?
N55 C51 N52 108.5(8) . . ?
N55 C51 C50 125.6(8) . . ?
N52 C51 C50 125.3(10) . . ?
C25 C81 C80 123.0(8) . . ?
C25 C81 H81 118.5 . . ?
C80 C81 H81 118.5 . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C27 C28 C29 114.0(7) . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.6 . . ?
C47 C46 C39 123.9(8) . . ?
C47 C46 H46 118.0 . . ?
C39 C46 H46 118.0 . . ?
C106 C107 H107 118.3 . . ?
C108 C107 C106 123.5(8) . . ?
C108 C107 H107 118.3 . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C25 C24 C23 112.9(7) . . ?
H24A C24 H24B 107.8 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
N65 C64 C63 125.2(8) . . ?
N68 C64 N65 110.4(7) . . ?
N68 C64 C63 124.1(8) . . ?
O88 C89 C90 114.5(7) . . ?
O88 C89 H89A 108.6 . . ?
O88 C89 H89B 108.6 . . ?
C90 C89 H89A 108.6 . . ?
C90 C89 H89B 108.6 . . ?
H89A C89 H89B 107.6 . . ?
C76 C75 C74 115.4(9) . . ?
C76 C75 C78 123.3(9) . . ?
C74 C75 C78 121.3(9) . . ?
C52 C36 C35 117.2(6) . . ?
C52 C36 H36A 108.0 . . ?
C52 C36 H36B 108.0 . . ?
C35 C36 H36A 108.0 . . ?
C35 C36 H36B 108.0 . . ?
H36A C36 H36B 107.2 . . ?
C112 C158 C159 122.9(9) . . ?
C112 C158 H158 118.5 . . ?
C159 C158 H158 118.5 . . ?
C119 C120 C121 119.8(9) . . ?
C140 C120 C119 121.2(9) . . ?
C140 C120 C121 118.8(10) . . ?
C106 C105 H105 119.4 . . ?
C104 C105 C106 121.3(9) . . ?
C104 C105 H105 119.4 . . ?
O129 C130 C132 111.3(8) . . ?
O129 C130 H13D 109.4 . . ?
O129 C130 H13E 109.4 . . ?
C132 C130 H13D 109.4 . . ?
C132 C130 H13E 109.4 . . ?
H13D C130 H13E 108.0 . . ?
C22 C23 C87 116.1(10) . . ?
C22 C23 C24 122.8(8) . . ?
C87 C23 C24 120.9(9) . . ?
C115 C116 C117 118.5(7) . . ?
C151 C116 C115 118.4(8) . . ?
C151 C116 C117 123.1(8) . . ?
C123 C122 C121 122.5(11) . . ?
C154 C122 C123 114.9(10) . . ?
C154 C122 C121 122.7(9) . . ?
O62 C63 C64 112.4(7) . . ?
O62 C63 H63A 109.1 . . ?
O62 C63 H63B 109.1 . . ?
C64 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
H63A C63 H63B 107.9 . . ?
C15 C40 C39 112.8(6) . . ?
C15 C40 H40A 109.0 . . ?
C15 C40 H40B 109.0 . . ?
C39 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
O157 C123 C122 118.1(10) . . ?
C124 C123 O157 119.1(11) . . ?
C124 C123 C122 122.6(12) . . ?
C138 C139 C140 117.4(9) . . ?
C138 C139 C147 123.2(9) . . ?
C140 C139 C147 119.4(11) . . ?
C123 C124 C125 117.9(12) . . ?
C123 C124 C156 119.4(10) . . ?
C156 C124 C125 122.6(10) . . ?
C27 C79 H79 118.9 . . ?
C80 C79 C27 122.1(7) . . ?
C80 C79 H79 118.9 . . ?
O152 C115 C114 119.1(8) . . ?
O152 C115 C116 120.1(8) . . ?
C116 C115 C114 120.2(8) . . ?
C21 C96 C98 110.5(8) . . ?
C21 C96 C97 113.0(8) . . ?
C99 C96 C21 110.0(7) . . ?
C99 C96 C98 108.9(8) . . ?
C99 C96 C97 107.3(9) . . ?
C97 C96 C98 107.0(8) . . ?
C47 C57 C58 110.6(8) . . ?
C47 C57 C6 107.7(7) . . ?
C58 C57 C6 107.8(8) . . ?
C49 C57 C47 113.9(8) . . ?
C49 C57 C58 109.0(8) . . ?
C49 C57 C6 107.6(8) . . ?
C35 C74 C75 123.9(9) . . ?
C35 C74 H74 118.0 . . ?
C75 C74 H74 118.0 . . ?
C85 C82 C80 109.2(8) . . ?
C84 C82 C80 112.5(8) . . ?
C84 C82 C85 109.0(8) . . ?
C84 C82 C83 108.0(8) . . ?
C83 C82 C80 109.6(7) . . ?
C83 C82 C85 108.5(8) . . ?
C120 C140 C139 120.6(10) . . ?
C120 C140 H140 119.7 . . ?
C139 C140 H140 119.7 . . ?
O170 C153 C108 119.8(10) . . ?
C104 C153 O170 117.5(8) . . ?
C104 C153 C108 122.4(9) . . ?
C42 C45 C131 107.7(12) . . ?
C42 C45 C94 115.1(11) . . ?
C42 C45 C157 109.3(10) . . ?
C42 C45 C152 109.2(10) . . ?
C42 C45 C141 114.6(13) . . ?
C94 C45 C131 104.7(14) . . ?
C152 C45 C131 109.4(14) . . ?
C152 C45 C94 110.5(15) . . ?
C141 C45 C157 104(2) . . ?
C129 C45 C42 111.9(12) . . ?
C129 C45 C157 111(2) . . ?
C129 C45 C141 106(2) . . ?
C127 C137 C48 110.2(8) . . ?
C7 C137 C127 110.0(8) . . ?
C7 C137 C48 104.1(11) . . ?
C44 C137 C127 116.0(9) . . ?
C44 C137 C7 109.3(11) . . ?
C44 C137 C48 106.4(11) . . ?
C112 C113 H11A 108.2 . . ?
C112 C113 H11B 108.2 . . ?
C114 C113 C112 116.3(8) . . ?
C114 C113 H11A 108.2 . . ?
C114 C113 H11B 108.2 . . ?
H11A C113 H11B 107.4 . . ?
C127 C128 H128 117.8 . . ?
C100 C128 C127 124.5(9) . . ?
C100 C128 H128 117.8 . . ?
C17 C18 C19 114.5(7) . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C107 C108 C153 117.1(10) . . ?
C107 C108 C109 122.0(8) . . ?
C153 C108 C109 120.8(9) . . ?
C118 C117 C116 116.2(7) . . ?
C118 C117 H11C 108.2 . . ?
C118 C117 H11D 108.2 . . ?
C116 C117 H11C 108.2 . . ?
C116 C117 H11D 108.2 . . ?
H11C C117 H11D 107.4 . . ?
C114 C149 H149 117.4 . . ?
C150 C149 C114 125.2(8) . . ?
C150 C149 H149 117.4 . . ?
C110 C109 H10A 108.4 . . ?
C110 C109 H10B 108.4 . . ?
C108 C109 C110 115.4(7) . . ?
C108 C109 H10A 108.4 . . ?
C108 C109 H10B 108.4 . . ?
H10A C109 H10B 107.5 . . ?
C149 C150 C151 115.3(8) . . ?
C149 C150 C62 124.2(9) . . ?
C151 C150 C62 120.5(9) . . ?
C101 C100 C125 121.2(9) . . ?
C128 C100 C101 118.5(8) . . ?
C128 C100 C125 120.2(10) . . ?
O161 C162 H16J 109.0 . . ?
O161 C162 H16K 109.0 . . ?
O161 C162 C163 113.0(7) . . ?
H16J C162 H16K 107.8 . . ?
C163 C162 H16J 109.0 . . ?
C163 C162 H16K 109.0 . . ?
C122 C154 H154 117.0 . . ?
C155 C154 C122 125.9(10) . . ?
C155 C154 H154 117.0 . . ?
C116 C151 C150 122.7(8) . . ?
C116 C151 H151 118.7 . . ?
C150 C151 H151 118.7 . . ?
C124 C125 C100 114.6(7) . . ?
C124 C125 H12D 108.6 . . ?
C124 C125 H12E 108.6 . . ?
C100 C125 H12D 108.6 . . ?
C100 C125 H12E 108.6 . . ?
H12D C125 H12E 107.6 . . ?
C143 N146 C170 107.5(9) . . ?
C143 N146 C173 126.9(9) . . ?
C170 N146 C173 125.6(9) . . ?
O173 C174 C176 120.1(9) . . ?
O175 C174 O173 119.1(9) . . ?
O175 C174 C176 120.7(8) . . ?
C60 C70 C71 108.4(7) . . ?
C60 C70 C72 113.5(8) . . ?
C60 C70 C73 108.7(7) . . ?
C72 C70 C71 108.8(7) . . ?
C73 C70 C71 107.7(8) . . ?
C73 C70 C72 109.6(7) . . ?
C154 C155 C156 116.5(12) . . ?
C154 C155 C37 125.9(11) . . ?
C156 C155 C37 117.2(11) . . ?
N164 C163 N167 108.0(9) . . ?
N164 C163 C162 126.0(10) . . ?
N167 C163 C162 125.9(11) . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C124 C156 C155 120.2(11) . . ?
C124 C156 H156 119.9 . . ?
C155 C156 H156 119.9 . . ?
N91 C92 H92 125.1 . . ?
N91 C92 C93 109.7(12) . . ?
C93 C92 H92 125.1 . . ?
N68 C67 H67 126.9 . . ?
C66 C67 N68 106.2(8) . . ?
C66 C67 H67 126.9 . . ?
N94 C93 H93 126.2 . . ?
C92 C93 N94 107.5(10) . . ?
C92 C93 H93 126.2 . . ?
C104 C103 C102 111.2(7) . . ?
C104 C103 H10C 109.4 . . ?
C104 C103 H10D 109.4 . . ?
C102 C103 H10C 109.4 . . ?
C102 C103 H10D 109.4 . . ?
H10C C103 H10D 108.0 . . ?
C120 C121 H12F 108.8 . . ?
C120 C121 H12G 108.8 . . ?
C122 C121 C120 113.8(8) . . ?
C122 C121 H12F 108.8 . . ?
C122 C121 H12G 108.8 . . ?
H12F C121 H12G 107.7 . . ?
O141 C142 H14D 109.1 . . ?
O141 C142 H14E 109.1 . . ?
H14D C142 H14E 107.9 . . ?
C143 C142 O141 112.4(9) . . ?
C143 C142 H14D 109.1 . . ?
C143 C142 H14E 109.1 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N68 C69 H69A 109.5 . . ?
N68 C69 H69B 109.5 . . ?
N68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N52 C53 H53 126.2 . . ?
N52 C53 C54 107.6(9) . . ?
C54 C53 H53 126.2 . . ?
C174 C176 H17A 109.5 . . ?
C174 C176 H17B 109.5 . . ?
C174 C176 H17C 109.5 . . ?
H17A C176 H17B 109.5 . . ?
H17A C176 H17C 109.5 . . ?
H17B C176 H17C 109.5 . . ?
N131 C135 H135 126.0 . . ?
C134 C135 N131 108.1(12) . . ?
C134 C135 H135 126.0 . . ?
C91 C169 C159 110.6(9) . . ?
C91 C169 C88 106.8(10) . . ?
C88 C169 C159 110.7(7) . . ?
C86 C169 C159 112.0(9) . . ?
C86 C169 C91 108.0(12) . . ?
C86 C169 C88 108.6(13) . . ?
N133 C134 H134 126.2 . . ?
C135 C134 N133 107.6(13) . . ?
C135 C134 H134 126.2 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N144 C143 C142 127.3(8) . . ?
N146 C143 N144 108.7(8) . . ?
N146 C143 C142 123.9(10) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N177 C178 H17H 108.8 . . ?
N177 C178 H17I 108.8 . . ?
N177 C178 C179 114.0(9) . . ?
H17H C178 H17I 107.7 . . ?
C179 C178 H17H 108.8 . . ?
C179 C178 H17I 108.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N55 C54 H54 125.3 . . ?
C53 C54 N55 109.3(10) . . ?
C53 C54 H54 125.3 . . ?
N167 C166 H166 124.5 . . ?
C165 C166 N167 111.0(10) . . ?
C165 C166 H166 124.5 . . ?
N164 C165 H165 127.6 . . ?
C166 C165 N164 104.7(9) . . ?
C166 C165 H165 127.6 . . ?
N65 C66 H66 124.1 . . ?
C67 C66 N65 111.7(9) . . ?
C67 C66 H66 124.1 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C148 C147 C139 112.5(10) . . ?
C148 C147 C13 107.2(8) . . ?
C13 C147 C139 109.0(8) . . ?
C12 C147 C139 110.3(8) . . ?
C12 C147 C148 108.8(9) . . ?
C12 C147 C13 109.0(10) . . ?
N177 C180 H18C 108.5 . . ?
N177 C180 H18D 108.5 . . ?
H18C C180 H18D 107.5 . . ?
C187 C180 N177 115.1(9) . . ?
C187 C180 H18C 108.5 . . ?
C187 C180 H18D 108.5 . . ?
C178 C179 H17J 110.2 . . ?
C178 C179 H17K 110.2 . . ?
C178 C179 C175 107.6(10) . . ?
H17J C179 H17K 108.5 . . ?
C175 C179 H17J 110.2 . . ?
C175 C179 H17K 110.2 . . ?
N52 C56 H56A 109.5 . . ?
N52 C56 H56B 109.5 . . ?
N52 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N133 C136 H13F 109.5 . . ?
N133 C136 H13G 109.5 . . ?
N133 C136 H13H 109.5 . . ?
H13F C136 H13G 109.5 . . ?
H13F C136 H13H 109.5 . . ?
H13G C136 H13H 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C147 C148 H14F 109.5 . . ?
C147 C148 H14G 109.5 . . ?
C147 C148 H14H 109.5 . . ?
H14F C148 H14G 109.5 . . ?
H14F C148 H14H 109.5 . . ?
H14G C148 H14H 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N91 C95 H95A 109.5 . . ?
N91 C95 H95B 109.5 . . ?
N91 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N177 C181 H18E 107.7 . . ?
N177 C181 H18F 107.7 . . ?
N177 C181 C146 118.3(9) . . ?
H18E C181 H18F 107.1 . . ?
C146 C181 H18E 107.7 . . ?
C146 C181 H18F 107.7 . . ?
H18G C188 H18H 109.5 . . ?
H18G C188 H18I 109.5 . . ?
H18H C188 H18I 109.5 . . ?
C144 C188 H18G 109.5 . . ?
C144 C188 H18H 109.5 . . ?
C144 C188 H18I 109.5 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N164 C168 H16L 109.5 . . ?
N164 C168 H16M 109.5 . . ?
N164 C168 H16N 109.5 . . ?
H16L C168 H16M 109.5 . . ?
H16L C168 H16N 109.5 . . ?
H16M C168 H16N 109.5 . . ?
C186 O187 Zn2 99.3(8) . . ?
N177 C182 H18J 108.5 . . ?
N177 C182 H18K 108.5 . . ?
H18J C182 H18K 107.5 . . ?
C183 C182 N177 115.0(10) . . ?
C183 C182 H18J 108.5 . . ?
C183 C182 H18K 108.5 . . ?
N144 C145 H145 124.5 . . ?
C170 C145 N144 110.9(11) . . ?
C170 C145 H145 124.5 . . ?
H19A C191 H19B 109.5 . . ?
H19A C191 H19C 109.5 . . ?
H19B C191 H19C 109.5 . . ?
C189 C191 H19A 109.5 . . ?
C189 C191 H19B 109.5 . . ?
C189 C191 H19C 109.5 . . ?
C161 C78 C75 112.2(10) . . ?
C167 C78 C75 116.6(10) . . ?
C167 C78 C161 109.7(14) . . ?
C167 C78 C164 107.3(15) . . ?
C164 C78 C75 107.9(10) . . ?
C164 C78 C161 101.9(15) . . ?
C171 C1 H1A 109.5 . . ?
C171 C1 H1B 109.5 . . ?
C171 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C171 C2 H2A 109.5 . . ?
C171 C2 H2B 109.5 . . ?
C171 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C57 C49 H49A 109.5 . . ?
C57 C49 H49B 109.5 . . ?
C57 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C171 C4 H4A 109.5 . . ?
C171 C4 H4B 109.5 . . ?
C171 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C57 C6 H6A 109.5 . . ?
C57 C6 H6B 109.5 . . ?
C57 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C180 C187 H18L 109.4 . . ?
C180 C187 H18M 109.4 . . ?
C180 C187 C189 110.9(11) . . ?
H18L C187 H18M 108.0 . . ?
C189 C187 H18L 109.4 . . ?
C189 C187 H18M 109.4 . . ?
C147 C13 H13I 109.5 . . ?
C147 C13 H13J 109.5 . . ?
C147 C13 H13K 109.5 . . ?
H13I C13 H13J 109.5 . . ?
H13I C13 H13K 109.5 . . ?
H13J C13 H13K 109.5 . . ?
C188 C144 H14I 105.9 . . ?
C188 C144 H14J 105.9 . . ?
C188 C144 C146 125.6(13) . . ?
H14I C144 H14J 106.2 . . ?
C146 C144 H14I 105.9 . . ?
C146 C144 H14J 105.9 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C62 C68 H68A 109.5 . . ?
C62 C68 H68B 109.5 . . ?
C62 C68 H68C 109.5 . . ?
C150 C62 C65 104.5(11) . . ?
C68 C62 C150 111.5(10) . . ?
C68 C62 C65 100.4(10) . . ?
C68 C62 C77 116.9(11) . . ?
C77 C62 C150 118.6(8) . . ?
C77 C62 C65 101.7(11) . . ?
C179 C175 H17L 108.4 . . ?
C179 C175 H17M 108.4 . . ?
H17L C175 H17M 107.5 . . ?
C177 C175 C179 115.5(11) . . ?
C177 C175 H17L 108.4 . . ?
C177 C175 H17M 108.4 . . ?
N146 C170 H17D 126.6 . . ?
C145 C170 N146 106.8(10) . . ?
C145 C170 H17D 126.6 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N146 C173 H17E 109.5 . . ?
N146 C173 H17F 109.5 . . ?
N146 C173 H17G 109.5 . . ?
H17E C173 H17F 109.5 . . ?
H17E C173 H17G 109.5 . . ?
H17F C173 H17G 109.5 . . ?
C181 C146 C144 114.7(11) . . ?
C181 C146 H14K 108.6 . . ?
C181 C146 H14L 108.6 . . ?
C144 C146 H14K 108.6 . . ?
C144 C146 H14L 108.6 . . ?
H14K C146 H14L 107.6 . . ?
C175 C177 H17N 109.5 . . ?
C175 C177 H17O 109.5 . . ?
C175 C177 H17P 109.5 . . ?
H17N C177 H17O 109.5 . . ?
H17N C177 H17P 109.5 . . ?
H17O C177 H17P 109.5 . . ?
C191 C189 H18N 108.0 . . ?
C191 C189 H18O 108.0 . . ?
C187 C189 C191 117.3(11) . . ?
C187 C189 H18N 108.0 . . ?
C187 C189 H18O 108.0 . . ?
H18N C189 H18O 107.2 . . ?
C147 C12 H12H 109.5 . . ?
C147 C12 H12I 109.5 . . ?
C147 C12 H12J 109.5 . . ?
H12H C12 H12I 109.5 . . ?
H12H C12 H12J 109.5 . . ?
H12I C12 H12J 109.5 . . ?
C78 C161 H16A 109.5 . . ?
C78 C161 H16B 109.5 . . ?
C78 C161 H16C 109.5 . . ?
H16A C161 H16B 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C169 C91 H91A 109.5 . . ?
C169 C91 H91B 109.5 . . ?
C169 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C155 C37 C3 100.3(14) . . ?
C9 C37 C155 117.8(11) . . ?
C9 C37 C8 124.7(15) . . ?
C9 C37 C3 88.9(13) . . ?
C8 C37 C155 117.3(11) . . ?
C8 C37 C3 86.2(14) . . ?
H18P C184 H18Q 108.8 . . ?
C183 C184 H18P 110.7 . . ?
C183 C184 H18Q 110.7 . . ?
C185 C184 H18P 110.7 . . ?
C185 C184 H18Q 110.7 . . ?
C185 C184 C183 105.2(13) . . ?
C169 C88 H88A 109.5 . . ?
C169 C88 H88B 109.5 . . ?
C169 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C137 C7 H7A 109.5 . . ?
C137 C7 H7B 109.5 . . ?
C137 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C182 C183 C184 108.2(11) . . ?
C182 C183 H18R 110.1 . . ?
C182 C183 H18S 110.1 . . ?
C184 C183 H18R 110.1 . . ?
C184 C183 H18S 110.1 . . ?
H18R C183 H18S 108.4 . . ?
C137 C44 H44A 109.5 . . ?
C137 C44 H44B 109.5 . . ?
C137 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C137 C48 H48A 109.5 . . ?
C137 C48 H48B 109.5 . . ?
C137 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C169 C86 H86A 109.5 . . ?
C169 C86 H86B 109.5 . . ?
C169 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C37 C9 H9A 109.5 . . ?
C37 C9 H9B 109.5 . . ?
C37 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C78 C167 H16D 109.5 . . ?
C78 C167 H16E 109.5 . . ?
C78 C167 H16F 109.5 . . ?
H16D C167 H16E 109.5 . . ?
H16D C167 H16F 109.5 . . ?
H16E C167 H16F 109.5 . . ?
C45 C131 H13A 109.5 . . ?
C45 C131 H13B 109.5 . . ?
C45 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C78 C164 H16G 109.5 . . ?
C78 C164 H16H 109.5 . . ?
C78 C164 H16I 109.5 . . ?
H16G C164 H16H 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
C45 C94 H94A 109.5 . . ?
C45 C94 H94B 109.5 . . ?
C45 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C184 C185 H18T 109.5 . . ?
C184 C185 H18U 109.5 . . ?
C184 C185 H18V 109.5 . . ?
H18T C185 H18U 109.5 . . ?
H18T C185 H18V 109.5 . . ?
H18U C185 H18V 109.5 . . ?
C45 C157 H15A 109.5 . . ?
C45 C157 H15B 109.5 . . ?
C45 C157 H15C 109.5 . . ?
H15A C157 H15B 109.5 . . ?
H15A C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
C45 C152 H15D 109.5 . . ?
C45 C152 H15E 109.5 . . ?
C45 C152 H15F 109.5 . . ?
H15D C152 H15E 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C45 C141 H14A 109.5 . . ?
C45 C141 H14B 109.5 . . ?
C45 C141 H14C 109.5 . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C45 C129 H12A 109.5 . . ?
C45 C129 H12B 109.5 . . ?
C45 C129 H12C 109.5 . . ?
H12A C129 H12B 109.5 . . ?
H12A C129 H12C 109.5 . . ?
H12B C129 H12C 109.5 . . ?
C62 C77 H77A 109.5 . . ?
C62 C77 H77B 109.5 . . ?
C62 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C37 C8 H8A 109.5 . . ?
C37 C8 H8B 109.5 . . ?
C37 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 Cl1 O28 106.1(9) . . ?
O11 Cl1 O5 116.5(9) . . ?
O11 Cl1 O8 110.5(7) . . ?
O11 Cl1 O28 102.1(12) . . ?
O8 Cl1 O5 110.7(7) . . ?
O8 Cl1 O28 110.4(13) . . ?
O2 Cl2 O7 106.9(6) . . ?
O1 Cl2 O2 107.7(6) . . ?
O1 Cl2 O7 109.7(6) . . ?
O1 Cl2 O3 112.6(6) . . ?
O3 Cl2 O2 109.6(7) . . ?
O3 Cl2 O7 110.2(6) . . ?
H11E C11 H11F 109.5 . . ?
H11E C11 H11G 109.5 . . ?
H11F C11 H11G 109.5 . . ?
C186 C11 H11E 109.5 . . ?
C186 C11 H11F 109.5 . . ?
C186 C11 H11G 109.5 . . ?
O185 C186 C11 122.9(12) . . ?
O187 C186 O185 113.5(12) . . ?
O187 C186 C11 123.6(11) . . ?
O14 Cl3 O6 104.6(6) . . ?
O14 Cl3 O4 117.7(8) . . ?
O14 Cl3 O9 111.0(8) . . ?
O4 Cl3 O6 108.2(6) . . ?
O4 Cl3 O9 111.2(7) . . ?
O9 Cl3 O6 102.8(6) . . ?
C37 C3 H3A 109.5 . . ?
C37 C3 H3B 109.5 . . ?
C37 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
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 O173 2.067(6) . ?
Zn1 O175 2.481(7) . ?
Zn1 N65 2.005(8) . ?
Zn1 N94 1.988(8) . ?
Zn1 N55 2.030(7) . ?
Zn2 N131 2.012(9) . ?
Zn2 N167 2.007(8) . ?
Zn2 N144 2.020(7) . ?
Zn2 O185 2.307(12) . ?
Zn2 O187 2.269(12) . ?
O77 H77 0.8400 . ?
O77 C34 1.382(9) . ?
O62 C30 1.409(9) . ?
O62 C63 1.459(8) . ?
O49 C38 1.391(9) . ?
O49 C50 1.449(9) . ?
O141 C119 1.372(10) . ?
O141 C142 1.454(10) . ?
O44 H44 0.8400 . ?
O44 C16 1.385(9) . ?
O88 C87 1.403(9) . ?
O88 C89 1.486(9) . ?
O86 H86 0.8400 . ?
O86 C26 1.381(9) . ?
O129 C101 1.394(9) . ?
O129 C130 1.459(10) . ?
O161 C111 1.374(10) . ?
O161 C162 1.452(9) . ?
O157 H157 0.8400 . ?
O157 C123 1.380(11) . ?
O173 C174 1.266(9) . ?
O152 H152 0.8400 . ?
O152 C115 1.359(9) . ?
O175 C174 1.236(9) . ?
O170 H170 0.8400 . ?
O170 C153 1.383(9) . ?
N65 C64 1.347(10) . ?
N65 C66 1.373(11) . ?
N133 C132 1.364(12) . ?
N133 C134 1.374(13) . ?
N133 C136 1.441(13) . ?
N94 C90 1.340(11) . ?
N94 C93 1.380(12) . ?
N55 C51 1.359(11) . ?
N55 C54 1.373(11) . ?
N68 C64 1.337(10) . ?
N68 C67 1.386(10) . ?
N68 C69 1.467(10) . ?
N91 C90 1.339(11) . ?
N91 C92 1.353(13) . ?
N91 C95 1.450(12) . ?
N131 C132 1.313(12) . ?
N131 C135 1.380(12) . ?
N52 C51 1.363(9) . ?
N52 C53 1.347(12) . ?
N52 C56 1.483(11) . ?
C38 C52 1.386(11) . ?
C38 C39 1.380(11) . ?
C29 C30 1.387(11) . ?
C29 C61 1.406(11) . ?
C29 C28 1.523(11) . ?
C126 H126 0.9500 . ?
C126 C127 1.382(11) . ?
C126 C102 1.396(11) . ?
C17 C16 1.385(11) . ?
C17 C43 1.381(11) . ?
C17 C18 1.519(11) . ?
C47 C14 1.378(10) . ?
C47 C46 1.365(11) . ?
C47 C57 1.521(11) . ?
C16 C15 1.392(12) . ?
C119 C118 1.406(12) . ?
C119 C120 1.391(12) . ?
C101 C102 1.408(11) . ?
C101 C100 1.405(12) . ?
C21 C22 1.389(11) . ?
C21 C20 1.381(10) . ?
C21 C96 1.520(11) . ?
N177 C178 1.493(12) . ?
N177 C180 1.504(12) . ?
N177 C181 1.488(11) . ?
N177 C182 1.586(12) . ?
C26 C25 1.383(11) . ?
C26 C27 1.394(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.367(11) . ?
C52 C14 1.376(10) . ?
C52 C36 1.513(10) . ?
C60 C61 1.395(11) . ?
C60 C59 1.367(11) . ?
C60 C70 1.513(11) . ?
C34 C35 1.383(11) . ?
C34 C33 1.411(11) . ?
C35 C36 1.515(10) . ?
C35 C74 1.364(11) . ?
C15 C41 1.399(11) . ?
C15 C40 1.515(11) . ?
C127 C137 1.504(12) . ?
C127 C128 1.385(11) . ?
C171 C106 1.536(11) . ?
C171 C1 1.530(11) . ?
C171 C2 1.517(11) . ?
C171 C4 1.519(11) . ?
C43 H43 0.9500 . ?
C43 C42 1.358(11) . ?
C14 H14 0.9500 . ?
C76 H76 0.9500 . ?
C76 C33 1.366(11) . ?
C76 C75 1.390(11) . ?
N164 C163 1.341(12) . ?
N164 C165 1.364(11) . ?
N164 C168 1.479(12) . ?
N167 C163 1.359(11) . ?
N167 C166 1.363(11) . ?
C106 C107 1.393(11) . ?
C106 C105 1.415(11) . ?
C19 C87 1.368(11) . ?
C19 C20 1.397(11) . ?
C19 C18 1.525(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.462(12) . ?
C30 C31 1.390(11) . ?
C112 C111 1.396(11) . ?
C112 C158 1.366(11) . ?
C112 C113 1.530(11) . ?
C90 C89 1.497(12) . ?
N144 C143 1.364(11) . ?
N144 C145 1.358(11) . ?
C110 C111 1.381(11) . ?
C110 C160 1.394(11) . ?
C110 C109 1.531(11) . ?
C42 C41 1.411(11) . ?
C42 C45 1.518(12) . ?
C25 C81 1.376(10) . ?
C25 C24 1.491(10) . ?
C87 C23 1.425(10) . ?
O185 C186 1.169(9) . ?
C31 C32 1.531(11) . ?
C31 C59 1.380(10) . ?
C33 C32 1.481(11) . ?
C61 H61 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C160 H160 0.9500 . ?
C160 C159 1.391(11) . ?
C132 C130 1.513(13) . ?
C159 C158 1.388(11) . ?
C159 C169 1.549(12) . ?
C59 H59 0.9500 . ?
C104 C105 1.384(11) . ?
C104 C153 1.353(12) . ?
C104 C103 1.519(11) . ?
C27 C28 1.491(10) . ?
C27 C79 1.434(11) . ?
C41 H41 0.9500 . ?
C39 C46 1.386(11) . ?
C39 C40 1.553(11) . ?
C102 C103 1.539(11) . ?
C80 C81 1.385(10) . ?
C80 C79 1.385(11) . ?
C80 C82 1.546(11) . ?
C118 C138 1.382(11) . ?
C118 C117 1.517(11) . ?
C138 H138 0.9500 . ?
C138 C139 1.335(12) . ?
C20 H20 0.9500 . ?
C114 C115 1.405(11) . ?
C114 C113 1.497(11) . ?
C114 C149 1.365(11) . ?
C81 H81 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C46 H46 0.9500 . ?
C107 H107 0.9500 . ?
C107 C108 1.379(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.507(11) . ?
C64 C63 1.509(11) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C75 C74 1.411(11) . ?
C75 C78 1.505(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C158 H158 0.9500 . ?
C120 C140 1.380(12) . ?
C120 C121 1.541(12) . ?
C105 H105 0.9500 . ?
C130 H13D 0.9900 . ?
C130 H13E 0.9900 . ?
C116 C115 1.396(11) . ?
C116 C117 1.520(11) . ?
C116 C151 1.375(11) . ?
C122 C123 1.395(12) . ?
C122 C154 1.375(12) . ?
C122 C121 1.485(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C123 C124 1.368(13) . ?
C139 C140 1.407(12) . ?
C139 C147 1.531(13) . ?
C124 C125 1.524(12) . ?
C124 C156 1.385(13) . ?
C79 H79 0.9500 . ?
C96 C98 1.538(11) . ?
C96 C99 1.507(11) . ?
C96 C97 1.523(12) . ?
C57 C58 1.545(12) . ?
C57 C49 1.508(12) . ?
C57 C6 1.567(11) . ?
C74 H74 0.9500 . ?
C82 C85 1.535(12) . ?
C82 C84 1.520(11) . ?
C82 C83 1.520(12) . ?
C140 H140 0.9500 . ?
C153 C108 1.395(11) . ?
C45 C131 1.60(3) . ?
C45 C94 1.57(3) . ?
C45 C157 1.56(2) . ?
C45 C152 1.533(19) . ?
C45 C141 1.55(2) . ?
C45 C129 1.46(3) . ?
C137 C7 1.495(13) . ?
C137 C44 1.480(13) . ?
C137 C48 1.507(15) . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C128 H128 0.9500 . ?
C128 C100 1.364(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C108 C109 1.507(11) . ?
C117 H11C 0.9900 . ?
C117 H11D 0.9900 . ?
C149 H149 0.9500 . ?
C149 C150 1.358(11) . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C150 C151 1.426(12) . ?
C150 C62 1.484(12) . ?
C100 C125 1.528(11) . ?
C162 H16J 0.9900 . ?
C162 H16K 0.9900 . ?
C162 C163 1.497(12) . ?
C154 H154 0.9500 . ?
C154 C155 1.363(13) . ?
C151 H151 0.9500 . ?
C125 H12D 0.9900 . ?
C125 H12E 0.9900 . ?
N146 C143 1.338(10) . ?
N146 C170 1.393(14) . ?
N146 C173 1.446(11) . ?
C174 C176 1.461(11) . ?
C70 C71 1.566(11) . ?
C70 C72 1.528(11) . ?
C70 C73 1.521(11) . ?
C155 C156 1.408(13) . ?
C155 C37 1.511(15) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C156 H156 0.9500 . ?
C92 H92 0.9500 . ?
C92 C93 1.362(13) . ?
C67 H67 0.9500 . ?
C67 C66 1.308(12) . ?
C93 H93 0.9500 . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C121 H12F 0.9900 . ?
C121 H12G 0.9900 . ?
C142 H14D 0.9900 . ?
C142 H14E 0.9900 . ?
C142 C143 1.435(12) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.348(13) . ?
C176 H17A 0.9800 . ?
C176 H17B 0.9800 . ?
C176 H17C 0.9800 . ?
C135 H135 0.9500 . ?
C135 C134 1.358(14) . ?
C169 C91 1.488(15) . ?
C169 C88 1.525(12) . ?
C169 C86 1.458(15) . ?
C134 H134 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C178 H17H 0.9900 . ?
C178 H17I 0.9900 . ?
C178 C179 1.513(13) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C54 H54 0.9500 . ?
C166 H166 0.9500 . ?
C166 C165 1.348(13) . ?
C165 H165 0.9500 . ?
C66 H66 0.9500 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C147 C148 1.513(13) . ?
C147 C13 1.530(13) . ?
C147 C12 1.509(13) . ?
C180 H18C 0.9900 . ?
C180 H18D 0.9900 . ?
C180 C187 1.490(13) . ?
C179 H17J 0.9900 . ?
C179 H17K 0.9900 . ?
C179 C175 1.538(14) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C136 H13F 0.9800 . ?
C136 H13G 0.9800 . ?
C136 H13H 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C148 H14F 0.9800 . ?
C148 H14G 0.9800 . ?
C148 H14H 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C181 H18E 0.9900 . ?
C181 H18F 0.9900 . ?
C181 C146 1.524(14) . ?
C188 H18G 0.9800 . ?
C188 H18H 0.9800 . ?
C188 H18I 0.9800 . ?
C188 C144 1.519(17) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C168 H16L 0.9800 . ?
C168 H16M 0.9800 . ?
C168 H16N 0.9800 . ?
O187 C186 1.155(10) . ?
C182 H18J 0.9900 . ?
C182 H18K 0.9900 . ?
C182 C183 1.444(14) . ?
C145 H145 0.9500 . ?
C145 C170 1.306(13) . ?
C191 H19A 0.9800 . ?
C191 H19B 0.9800 . ?
C191 H19C 0.9800 . ?
C191 C189 1.507(13) . ?
C78 C161 1.502(15) . ?
C78 C167 1.440(14) . ?
C78 C164 1.442(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C187 H18L 0.9900 . ?
C187 H18M 0.9900 . ?
C187 C189 1.501(15) . ?
C13 H13I 0.9800 . ?
C13 H13J 0.9800 . ?
C13 H13K 0.9800 . ?
C144 H14I 0.9900 . ?
C144 H14J 0.9900 . ?
C144 C146 1.597(14) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C62 1.449(14) . ?
C62 C65 1.71(2) . ?
C62 C77 1.452(12) . ?
C175 H17L 0.9900 . ?
C175 H17M 0.9900 . ?
C175 C177 1.459(15) . ?
C170 H17D 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C173 H17E 0.9800 . ?
C173 H17F 0.9800 . ?
C173 H17G 0.9800 . ?
C146 H14K 0.9900 . ?
C146 H14L 0.9900 . ?
C177 H17N 0.9800 . ?
C177 H17O 0.9800 . ?
C177 H17P 0.9800 . ?
C189 H18N 0.9900 . ?
C189 H18O 0.9900 . ?
C12 H12H 0.9800 . ?
C12 H12I 0.9800 . ?
C12 H12J 0.9800 . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C37 C9 1.370(15) . ?
C37 C8 1.409(15) . ?
C37 C3 1.89(3) . ?
C184 H18P 0.9900 . ?
C184 H18Q 0.9900 . ?
C184 C183 1.553(15) . ?
C184 C185 1.49(2) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C183 H18R 0.9900 . ?
C183 H18S 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C167 H16D 0.9800 . ?
C167 H16E 0.9800 . ?
C167 H16F 0.9800 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C185 H18T 0.9800 . ?
C185 H18U 0.9800 . ?
C185 H18V 0.9800 . ?
C157 H15A 0.9800 . ?
C157 H15B 0.9800 . ?
C157 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C129 H12A 0.9800 . ?
C129 H12B 0.9800 . ?
C129 H12C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Cl1 O5 1.368(10) . ?
Cl1 O11 1.324(9) . ?
Cl1 O8 1.334(9) . ?
Cl1 O28 1.439(17) . ?
Cl2 O2 1.454(9) . ?
Cl2 O1 1.379(7) . ?
Cl2 O7 1.465(9) . ?
Cl2 O3 1.426(8) . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C11 H11G 0.9800 . ?
C11 C186 1.430(13) . ?
O6 Cl3 1.468(8) . ?
O14 Cl3 1.347(10) . ?
Cl3 O4 1.364(7) . ?
Cl3 O9 1.378(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
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 O173 C174 O175 -4.1(9) . . . . ?
Zn1 O173 C174 C176 -179.7(7) . . . . ?
Zn1 O175 C174 O173 3.4(7) . . . . ?
Zn1 O175 C174 C176 178.9(8) . . . . ?
Zn1 N65 C64 N68 177.5(6) . . . . ?
Zn1 N65 C64 C63 -7.8(14) . . . . ?
Zn1 N65 C66 C67 -178.7(7) . . . . ?
Zn1 N94 C90 N91 -177.7(5) . . . . ?
Zn1 N94 C90 C89 -0.8(12) . . . . ?
Zn1 N94 C93 C92 178.7(6) . . . . ?
Zn1 N55 C51 N52 179.3(5) . . . . ?
Zn1 N55 C51 C50 -8.3(13) . . . . ?
Zn1 N55 C54 C53 -179.7(7) . . . . ?
Zn2 N131 C132 N133 178.3(5) . . . . ?
Zn2 N131 C132 C130 4.8(12) . . . . ?
Zn2 N131 C135 C134 -179.1(6) . . . . ?
Zn2 N167 C163 N164 -176.2(6) . . . . ?
Zn2 N167 C163 C162 7.9(14) . . . . ?
Zn2 N167 C166 C165 176.4(6) . . . . ?
Zn2 N144 C143 N146 -179.6(7) . . . . ?
Zn2 N144 C143 C142 2.2(17) . . . . ?
Zn2 N144 C145 C170 177.7(9) . . . . ?
Zn2 O185 C186 O187 4.1(15) . . . . ?
Zn2 O185 C186 C11 -174.7(9) . . . . ?
Zn2 O187 C186 O185 -4.1(15) . . . . ?
Zn2 O187 C186 C11 174.6(9) . . . . ?
O77 C34 C35 C36 3.7(11) . . . . ?
O77 C34 C35 C74 -179.1(7) . . . . ?
O77 C34 C33 C76 -180.0(7) . . . . ?
O77 C34 C33 C32 -1.4(11) . . . . ?
O62 C30 C31 C32 -2.3(10) . . . . ?
O62 C30 C31 C59 172.9(6) . . . . ?
O49 C38 C52 C14 -178.5(7) . . . . ?
O49 C38 C52 C36 -2.8(12) . . . . ?
O49 C38 C39 C46 176.5(7) . . . . ?
O49 C38 C39 C40 1.5(12) . . . . ?
O49 C50 C51 N55 129.1(8) . . . . ?
O49 C50 C51 N52 -59.9(11) . . . . ?
O141 C119 C118 C138 176.1(7) . . . . ?
O141 C119 C118 C117 0.2(12) . . . . ?
O141 C119 C120 C140 -173.8(7) . . . . ?
O141 C119 C120 C121 1.1(12) . . . . ?
O141 C142 C143 N144 -129.5(10) . . . . ?
O141 C142 C143 N146 52.5(14) . . . . ?
O44 C16 C15 C41 -178.7(7) . . . . ?
O44 C16 C15 C40 4.4(11) . . . . ?
O88 C87 C23 C22 178.3(7) . . . . ?
O88 C87 C23 C24 2.7(11) . . . . ?
O86 C26 C25 C81 -178.1(7) . . . . ?
O86 C26 C25 C24 4.0(13) . . . . ?
O86 C26 C27 C28 3.8(13) . . . . ?
O86 C26 C27 C79 178.3(8) . . . . ?
O129 C101 C102 C126 -177.4(7) . . . . ?
O129 C101 C102 C103 -0.5(11) . . . . ?
O129 C101 C100 C128 178.5(7) . . . . ?
O129 C101 C100 C125 2.2(13) . . . . ?
O161 C162 C163 N164 50.2(12) . . . . ?
O161 C162 C163 N167 -134.6(9) . . . . ?
O157 C123 C124 C125 1.7(12) . . . . ?
O157 C123 C124 C156 178.8(8) . . . . ?
O170 C153 C108 C107 -177.4(8) . . . . ?
O170 C153 C108 C109 -0.4(13) . . . . ?
N65 C64 C63 O62 131.3(8) . . . . ?
N133 C132 C130 O129 56.0(10) . . . . ?
N94 C90 C89 O88 140.4(7) . . . . ?
N68 C64 C63 O62 -54.7(11) . . . . ?
N68 C67 C66 N65 1.3(12) . . . . ?
N91 C90 C89 O88 -43.1(11) . . . . ?
N91 C92 C93 N94 -1.9(11) . . . . ?
N131 C132 C130 O129 -131.4(8) . . . . ?
N131 C135 C134 N133 0.8(11) . . . . ?
N52 C53 C54 N55 0.1(12) . . . . ?
C38 O49 C50 C51 -128.0(8) . . . . ?
C38 C52 C14 C47 3.6(12) . . . . ?
C38 C52 C36 C35 141.2(9) . . . . ?
C38 C39 C46 C47 1.3(13) . . . . ?
C38 C39 C40 C15 -150.7(9) . . . . ?
C29 C30 C31 C32 -176.0(7) . . . . ?
C29 C30 C31 C59 -0.7(11) . . . . ?
C126 C127 C137 C7 127.8(11) . . . . ?
C126 C127 C137 C44 3.0(14) . . . . ?
C126 C127 C137 C48 -117.9(11) . . . . ?
C126 C127 C128 C100 -1.0(13) . . . . ?
C126 C102 C103 C104 -27.4(12) . . . . ?
C17 C16 C15 C41 -3.5(11) . . . . ?
C17 C16 C15 C40 179.7(7) . . . . ?
C17 C43 C42 C41 -0.7(11) . . . . ?
C17 C43 C42 C45 174.5(7) . . . . ?
C16 C17 C43 C42 -1.5(11) . . . . ?
C16 C17 C18 C19 -77.4(10) . . . . ?
C16 C15 C41 C42 1.3(11) . . . . ?
C16 C15 C40 C39 87.2(9) . . . . ?
C119 O141 C142 C143 115.2(8) . . . . ?
C119 C118 C138 C139 -2.4(13) . . . . ?
C119 C118 C117 C116 -142.5(8) . . . . ?
C119 C120 C140 C139 -2.6(13) . . . . ?
C119 C120 C121 C122 150.0(9) . . . . ?
C101 O129 C130 C132 113.0(8) . . . . ?
C101 C102 C103 C104 156.0(8) . . . . ?
C101 C100 C125 C124 -142.9(9) . . . . ?
C21 C22 C23 C87 0.6(12) . . . . ?
C21 C22 C23 C24 176.0(8) . . . . ?
N177 C178 C179 C175 -178.8(9) . . . . ?
N177 C180 C187 C189 -171.6(10) . . . . ?
N177 C181 C146 C144 179.4(10) . . . . ?
N177 C182 C183 C184 174.1(9) . . . . ?
C26 C25 C81 C80 -0.6(13) . . . . ?
C26 C25 C24 C23 81.6(10) . . . . ?
C26 C27 C28 C29 -74.1(11) . . . . ?
C26 C27 C79 C80 0.0(13) . . . . ?
C22 C21 C20 C19 2.1(12) . . . . ?
C22 C21 C96 C98 56.8(11) . . . . ?
C22 C21 C96 C99 -63.4(11) . . . . ?
C22 C21 C96 C97 176.7(8) . . . . ?
C52 C38 C39 C46 0.3(12) . . . . ?
C52 C38 C39 C40 -174.7(7) . . . . ?
C34 C35 C36 C52 -71.7(11) . . . . ?
C34 C35 C74 C75 -3.2(12) . . . . ?
C34 C33 C32 C31 78.6(9) . . . . ?
C35 C34 C33 C76 -4.8(11) . . . . ?
C35 C34 C33 C32 173.8(7) . . . . ?
C127 C126 C102 C101 -1.0(12) . . . . ?
C127 C126 C102 C103 -177.7(8) . . . . ?
C127 C128 C100 C101 -1.8(13) . . . . ?
C127 C128 C100 C125 174.6(8) . . . . ?
C171 C106 C107 C108 -175.7(9) . . . . ?
C171 C106 C105 C104 175.7(8) . . . . ?
C43 C17 C16 O44 179.0(7) . . . . ?
C43 C17 C16 C15 3.6(11) . . . . ?
C43 C17 C18 C19 101.0(9) . . . . ?
C43 C42 C41 C15 0.7(11) . . . . ?
C43 C42 C45 C131 69.3(15) . . . . ?
C43 C42 C45 C94 -174.4(12) . . . . ?
C43 C42 C45 C157 -102.2(15) . . . . ?
C43 C42 C45 C152 -49.4(15) . . . . ?
C43 C42 C45 C141 13(2) . . . . ?
C43 C42 C45 C129 134(2) . . . . ?
C14 C47 C46 C39 -0.5(12) . . . . ?
C14 C47 C57 C58 122.8(9) . . . . ?
C14 C47 C57 C49 -0.3(12) . . . . ?
C14 C47 C57 C6 -119.6(9) . . . . ?
C14 C52 C36 C35 -43.1(12) . . . . ?
C76 C33 C32 C31 -102.9(9) . . . . ?
C76 C75 C74 C35 0.2(13) . . . . ?
C76 C75 C78 C161 -21.1(18) . . . . ?
C76 C75 C78 C167 -148.8(13) . . . . ?
C76 C75 C78 C164 90.4(17) . . . . ?
N167 C166 C165 N164 0.7(11) . . . . ?
C106 C107 C108 C153 0.0(13) . . . . ?
C106 C107 C108 C109 -177.0(8) . . . . ?
C19 C87 C23 C22 3.5(12) . . . . ?
C19 C87 C23 C24 -172.1(8) . . . . ?
C50 O49 C38 C52 -60.0(10) . . . . ?
C50 O49 C38 C39 123.9(8) . . . . ?
C30 O62 C63 C64 -99.8(8) . . . . ?
C30 C29 C61 C60 1.1(11) . . . . ?
C30 C29 C28 C27 137.6(8) . . . . ?
C30 C31 C32 C33 -155.4(7) . . . . ?
C30 C31 C59 C60 0.1(12) . . . . ?
C90 N94 C93 C92 2.2(9) . . . . ?
C90 N91 C92 C93 0.7(10) . . . . ?
N144 C145 C170 N146 4.0(17) . . . . ?
C110 C160 C159 C158 -0.6(12) . . . . ?
C110 C160 C159 C169 -176.9(8) . . . . ?
C25 C26 C27 C28 -171.8(9) . . . . ?
C25 C26 C27 C79 2.7(13) . . . . ?
C25 C24 C23 C22 26.9(11) . . . . ?
C25 C24 C23 C87 -157.9(7) . . . . ?
C87 O88 C89 C90 -113.0(9) . . . . ?
C87 C19 C20 C21 1.6(12) . . . . ?
C87 C19 C18 C17 139.4(9) . . . . ?
C33 C34 C35 C36 -171.5(7) . . . . ?
C33 C34 C35 C74 5.6(12) . . . . ?
C33 C76 C75 C74 0.7(13) . . . . ?
C33 C76 C75 C78 -179.3(9) . . . . ?
C61 C29 C30 O62 -173.4(6) . . . . ?
C61 C29 C30 C31 0.1(11) . . . . ?
C61 C29 C28 C27 -46.6(10) . . . . ?
C61 C60 C59 C31 0.9(11) . . . . ?
C61 C60 C70 C71 120.9(8) . . . . ?
C61 C60 C70 C72 -0.2(11) . . . . ?
C61 C60 C70 C73 -122.3(8) . . . . ?
C111 O161 C162 C163 100.6(9) . . . . ?
C111 C112 C158 C159 -1.1(13) . . . . ?
C111 C112 C113 C114 154.5(7) . . . . ?
C111 C110 C160 C159 -1.6(12) . . . . ?
C111 C110 C109 C108 -136.3(8) . . . . ?
C32 C31 C59 C60 175.5(7) . . . . ?
C160 C110 C111 O161 174.1(7) . . . . ?
C160 C110 C111 C112 2.4(12) . . . . ?
C160 C110 C109 C108 48.1(11) . . . . ?
C160 C159 C158 C112 1.9(12) . . . . ?
C160 C159 C169 C91 116.0(11) . . . . ?
C160 C159 C169 C88 -125.9(10) . . . . ?
C160 C159 C169 C86 -4.6(16) . . . . ?
C132 N133 C134 C135 -1.1(10) . . . . ?
C132 N131 C135 C134 -0.1(10) . . . . ?
C59 C60 C61 C29 -1.6(11) . . . . ?
C59 C60 C70 C71 -61.3(10) . . . . ?
C59 C60 C70 C72 177.7(8) . . . . ?
C59 C60 C70 C73 55.5(11) . . . . ?
C59 C31 C32 C33 29.4(10) . . . . ?
C104 C153 C108 C107 -3.1(14) . . . . ?
C104 C153 C108 C109 173.8(9) . . . . ?
C27 C26 C25 C81 -2.4(14) . . . . ?
C27 C26 C25 C24 179.6(8) . . . . ?
C41 C15 C40 C39 -89.5(9) . . . . ?
C41 C42 C45 C131 -115.6(14) . . . . ?
C41 C42 C45 C94 0.7(15) . . . . ?
C41 C42 C45 C157 72.9(15) . . . . ?
C41 C42 C45 C152 125.7(13) . . . . ?
C41 C42 C45 C141 -171(2) . . . . ?
C41 C42 C45 C129 -51(2) . . . . ?
C39 C38 C52 C14 -2.6(12) . . . . ?
C39 C38 C52 C36 173.2(8) . . . . ?
C102 C126 C127 C137 -178.7(8) . . . . ?
C102 C126 C127 C128 2.4(12) . . . . ?
C102 C101 C100 C128 3.3(13) . . . . ?
C102 C101 C100 C125 -173.0(8) . . . . ?
C118 C119 C120 C140 1.8(12) . . . . ?
C118 C119 C120 C121 176.7(7) . . . . ?
C118 C138 C139 C140 1.7(13) . . . . ?
C118 C138 C139 C147 -175.1(8) . . . . ?
C138 C118 C117 C116 41.6(11) . . . . ?
C138 C139 C140 C120 0.8(13) . . . . ?
C138 C139 C147 C148 -6.0(13) . . . . ?
C138 C139 C147 C13 112.8(11) . . . . ?
C138 C139 C147 C12 -127.6(10) . . . . ?
C20 C21 C22 C23 -3.2(12) . . . . ?
C20 C21 C96 C98 -121.9(9) . . . . ?
C20 C21 C96 C99 117.8(9) . . . . ?
C20 C21 C96 C97 -2.0(12) . . . . ?
C20 C19 C87 O88 -179.0(7) . . . . ?
C20 C19 C87 C23 -4.5(12) . . . . ?
C20 C19 C18 C17 -44.6(11) . . . . ?
C114 C149 C150 C151 1.2(16) . . . . ?
C114 C149 C150 C62 179.3(12) . . . . ?
C51 N55 C54 C53 0.4(11) . . . . ?
C51 N52 C53 C54 -0.6(11) . . . . ?
C81 C25 C24 C23 -96.3(10) . . . . ?
C81 C80 C79 C27 -2.8(13) . . . . ?
C81 C80 C82 C85 -65.9(10) . . . . ?
C81 C80 C82 C84 173.0(8) . . . . ?
C81 C80 C82 C83 52.8(12) . . . . ?
C28 C29 C30 O62 2.7(11) . . . . ?
C28 C29 C30 C31 176.2(7) . . . . ?
C28 C29 C61 C60 -174.9(7) . . . . ?
C28 C27 C79 C80 174.5(9) . . . . ?
C46 C47 C14 C52 -2.1(12) . . . . ?
C46 C47 C57 C58 -59.1(11) . . . . ?
C46 C47 C57 C49 177.7(8) . . . . ?
C46 C47 C57 C6 58.5(10) . . . . ?
C46 C39 C40 C15 34.5(11) . . . . ?
C107 C106 C105 C104 -3.0(12) . . . . ?
C107 C108 C109 C110 -111.5(9) . . . . ?
C24 C25 C81 C80 177.3(8) . . . . ?
C64 N65 C66 C67 -0.8(12) . . . . ?
C64 N68 C67 C66 -1.3(11) . . . . ?
C89 O88 C87 C19 -83.0(9) . . . . ?
C89 O88 C87 C23 102.1(8) . . . . ?
C75 C76 C33 C34 1.5(12) . . . . ?
C75 C76 C33 C32 -177.1(7) . . . . ?
C36 C52 C14 C47 -172.3(8) . . . . ?
C36 C35 C74 C75 173.8(8) . . . . ?
C158 C112 C111 O161 -173.1(7) . . . . ?
C158 C112 C111 C110 -1.2(12) . . . . ?
C158 C112 C113 C114 -31.1(11) . . . . ?
C158 C159 C169 C91 -60.2(12) . . . . ?
C158 C159 C169 C88 57.9(12) . . . . ?
C158 C159 C169 C86 179.2(13) . . . . ?
C120 C119 C118 C138 0.6(12) . . . . ?
C120 C119 C118 C117 -175.3(7) . . . . ?
C105 C106 C107 C108 2.9(13) . . . . ?
C105 C104 C153 O170 177.5(8) . . . . ?
C105 C104 C153 C108 3.1(14) . . . . ?
C105 C104 C103 C102 96.6(9) . . . . ?
C130 O129 C101 C102 -111.9(9) . . . . ?
C130 O129 C101 C100 72.7(10) . . . . ?
C122 C123 C124 C125 176.0(8) . . . . ?
C122 C123 C124 C156 -6.9(13) . . . . ?
C122 C154 C155 C156 -6.6(15) . . . . ?
C122 C154 C155 C37 -179.2(13) . . . . ?
C63 O62 C30 C29 -82.5(9) . . . . ?
C63 O62 C30 C31 103.8(8) . . . . ?
C40 C15 C41 C42 178.1(7) . . . . ?
C40 C39 C46 C47 176.3(8) . . . . ?
C123 C122 C154 C155 3.0(14) . . . . ?
C123 C122 C121 C120 -86.5(11) . . . . ?
C123 C124 C125 C100 75.0(11) . . . . ?
C123 C124 C156 C155 3.0(14) . . . . ?
C79 C27 C28 C29 111.7(9) . . . . ?
C79 C80 C81 C25 3.1(13) . . . . ?
C79 C80 C82 C85 111.6(10) . . . . ?
C79 C80 C82 C84 -9.5(14) . . . . ?
C79 C80 C82 C83 -129.7(9) . . . . ?
C115 C114 C113 C112 -79.1(10) . . . . ?
C115 C114 C149 C150 -4.6(15) . . . . ?
C115 C116 C117 C118 71.9(11) . . . . ?
C115 C116 C151 C150 4.0(15) . . . . ?
C96 C21 C22 C23 177.9(8) . . . . ?
C96 C21 C20 C19 -179.1(7) . . . . ?
C57 C47 C14 C52 176.1(8) . . . . ?
C57 C47 C46 C39 -178.7(8) . . . . ?
C74 C35 C36 C52 111.4(9) . . . . ?
C74 C75 C78 C161 158.9(14) . . . . ?
C74 C75 C78 C167 31.1(18) . . . . ?
C74 C75 C78 C164 -89.7(16) . . . . ?
C82 C80 C81 C25 -179.3(9) . . . . ?
C82 C80 C79 C27 179.7(9) . . . . ?
C140 C120 C121 C122 -35.0(12) . . . . ?
C140 C139 C147 C148 177.3(8) . . . . ?
C140 C139 C147 C13 -63.9(11) . . . . ?
C140 C139 C147 C12 55.8(13) . . . . ?
C153 C104 C105 C106 0.1(13) . . . . ?
C153 C104 C103 C102 -81.9(11) . . . . ?
C153 C108 C109 C110 71.6(11) . . . . ?
C45 C42 C41 C15 -174.6(7) . . . . ?
C137 C127 C128 C100 -179.8(8) . . . . ?
C113 C112 C111 O161 1.2(11) . . . . ?
C113 C112 C111 C110 173.2(7) . . . . ?
C113 C112 C158 C159 -175.6(7) . . . . ?
C113 C114 C115 O152 -1.8(13) . . . . ?
C113 C114 C115 C116 -173.4(8) . . . . ?
C113 C114 C149 C150 176.5(9) . . . . ?
C128 C127 C137 C7 -53.5(13) . . . . ?
C128 C127 C137 C44 -178.2(11) . . . . ?
C128 C127 C137 C48 60.8(13) . . . . ?
C128 C100 C125 C124 40.9(13) . . . . ?
C18 C17 C16 O44 -2.6(10) . . . . ?
C18 C17 C16 C15 -178.0(7) . . . . ?
C18 C17 C43 C42 -179.8(7) . . . . ?
C18 C19 C87 O88 -2.9(12) . . . . ?
C18 C19 C87 C23 171.7(7) . . . . ?
C18 C19 C20 C21 -174.7(7) . . . . ?
C117 C118 C138 C139 173.5(8) . . . . ?
C117 C116 C115 O152 2.5(13) . . . . ?
C117 C116 C115 C114 173.9(9) . . . . ?
C117 C116 C151 C150 -177.4(9) . . . . ?
C149 C114 C115 O152 179.2(8) . . . . ?
C149 C114 C115 C116 7.7(13) . . . . ?
C149 C114 C113 C112 99.8(10) . . . . ?
C149 C150 C151 C116 -0.9(16) . . . . ?
C149 C150 C62 C68 -55.7(19) . . . . ?
C149 C150 C62 C65 51.9(14) . . . . ?
C149 C150 C62 C77 164.2(12) . . . . ?
C109 C110 C111 O161 -1.5(12) . . . . ?
C109 C110 C111 C112 -173.3(7) . . . . ?
C109 C110 C160 C159 174.3(7) . . . . ?
C100 C101 C102 C126 -2.0(12) . . . . ?
C100 C101 C102 C103 174.9(8) . . . . ?
C162 O161 C111 C112 -106.1(8) . . . . ?
C162 O161 C111 C110 82.0(9) . . . . ?
C154 C122 C123 O157 178.4(7) . . . . ?
C154 C122 C123 C124 4.1(13) . . . . ?
C154 C122 C121 C120 94.9(10) . . . . ?
C154 C155 C156 C124 3.4(14) . . . . ?
C154 C155 C37 C9 21(3) . . . . ?
C154 C155 C37 C8 -164.1(14) . . . . ?
C154 C155 C37 C3 -73.1(16) . . . . ?
C151 C116 C115 O152 -178.9(9) . . . . ?
C151 C116 C115 C114 -7.4(14) . . . . ?
C151 C116 C117 C118 -106.7(10) . . . . ?
C151 C150 C62 C68 122.4(12) . . . . ?
C151 C150 C62 C65 -130.1(11) . . . . ?
C151 C150 C62 C77 -18(2) . . . . ?
C125 C124 C156 C155 179.9(9) . . . . ?
C70 C60 C61 C29 176.4(7) . . . . ?
C70 C60 C59 C31 -177.1(7) . . . . ?
C163 N164 C165 C166 -0.6(11) . . . . ?
C163 N167 C166 C165 -0.5(11) . . . . ?
C156 C124 C125 C100 -102.0(11) . . . . ?
C156 C155 C37 C9 -151.4(16) . . . . ?
C156 C155 C37 C8 23(2) . . . . ?
C156 C155 C37 C3 114.3(12) . . . . ?
C92 N91 C90 N94 0.8(9) . . . . ?
C92 N91 C90 C89 -176.0(8) . . . . ?
C67 N68 C64 N65 0.8(11) . . . . ?
C67 N68 C64 C63 -174.0(8) . . . . ?
C93 N94 C90 N91 -1.9(9) . . . . ?
C93 N94 C90 C89 175.0(7) . . . . ?
C103 C104 C105 C106 -178.4(8) . . . . ?
C103 C104 C153 O170 -4.1(13) . . . . ?
C103 C104 C153 C108 -178.4(8) . . . . ?
C121 C120 C140 C139 -177.6(7) . . . . ?
C121 C122 C123 O157 -0.3(12) . . . . ?
C121 C122 C123 C124 -174.7(8) . . . . ?
C121 C122 C154 C155 -178.3(9) . . . . ?
C142 O141 C119 C118 69.6(10) . . . . ?
C142 O141 C119 C120 -115.0(9) . . . . ?
C69 N68 C64 N65 177.4(8) . . . . ?
C69 N68 C64 C63 2.7(14) . . . . ?
C69 N68 C67 C66 -178.0(8) . . . . ?
C53 N52 C51 N55 0.8(10) . . . . ?
C53 N52 C51 C50 -171.5(9) . . . . ?
C135 N131 C132 N133 -0.6(9) . . . . ?
C135 N131 C132 C130 -174.0(7) . . . . ?
C169 C159 C158 C112 178.4(8) . . . . ?
C134 N133 C132 N131 1.1(9) . . . . ?
C134 N133 C132 C130 174.7(8) . . . . ?
C143 N144 C145 C170 -3.9(15) . . . . ?
C143 N146 C170 C145 -2.5(16) . . . . ?
C178 N177 C180 C187 -55.1(11) . . . . ?
C178 N177 C181 C146 64.6(12) . . . . ?
C178 N177 C182 C183 179.3(10) . . . . ?
C178 C179 C175 C177 176.6(11) . . . . ?
C54 N55 C51 N52 -0.7(9) . . . . ?
C54 N55 C51 C50 171.6(8) . . . . ?
C166 N167 C163 N164 0.1(10) . . . . ?
C166 N167 C163 C162 -175.9(8) . . . . ?
C165 N164 C163 N167 0.4(11) . . . . ?
C165 N164 C163 C162 176.3(8) . . . . ?
C66 N65 C64 N68 0.0(10) . . . . ?
C66 N65 C64 C63 174.7(9) . . . . ?
C147 C139 C140 C120 177.7(8) . . . . ?
C180 N177 C178 C179 -56.7(12) . . . . ?
C180 N177 C181 C146 -172.1(10) . . . . ?
C180 N177 C182 C183 56.6(13) . . . . ?
C180 C187 C189 C191 -63.7(14) . . . . ?
C56 N52 C51 N55 177.0(8) . . . . ?
C56 N52 C51 C50 4.7(13) . . . . ?
C56 N52 C53 C54 -176.7(8) . . . . ?
C136 N133 C132 N131 -176.4(8) . . . . ?
C136 N133 C132 C130 -2.8(13) . . . . ?
C136 N133 C134 C135 176.3(8) . . . . ?
C95 N91 C90 N94 -179.1(8) . . . . ?
C95 N91 C90 C89 4.1(13) . . . . ?
C95 N91 C92 C93 -179.5(8) . . . . ?
C181 N177 C178 C179 62.4(12) . . . . ?
C181 N177 C180 C187 -177.9(9) . . . . ?
C181 N177 C182 C183 -60.7(13) . . . . ?
C188 C144 C146 C181 179.5(11) . . . . ?
C168 N164 C163 N167 -178.9(8) . . . . ?
C168 N164 C163 C162 -3.0(15) . . . . ?
C168 N164 C165 C166 178.7(9) . . . . ?
C182 N177 C178 C179 -179.5(9) . . . . ?
C182 N177 C180 C187 62.6(13) . . . . ?
C182 N177 C181 C146 -50.3(14) . . . . ?
C145 N144 C143 N146 2.2(13) . . . . ?
C145 N144 C143 C142 -176.0(11) . . . . ?
C78 C75 C74 C35 -179.8(9) . . . . ?
C1 C171 C106 C107 -117.0(9) . . . . ?
C1 C171 C106 C105 64.4(11) . . . . ?
C2 C171 C106 C107 1.1(13) . . . . ?
C2 C171 C106 C105 -177.5(8) . . . . ?
C4 C171 C106 C107 122.5(9) . . . . ?
C4 C171 C106 C105 -56.1(10) . . . . ?
C62 C150 C151 C116 -179.1(11) . . . . ?
C170 N146 C143 N144 0.1(14) . . . . ?
C170 N146 C143 C142 178.4(11) . . . . ?
C173 N146 C143 N144 -177.0(11) . . . . ?
C173 N146 C143 C142 1.3(19) . . . . ?
C173 N146 C170 C145 174.7(12) . . . . ?
C37 C155 C156 C124 176.7(12) . . . . ?
C185 C184 C183 C182 172.5(13) . . . . ?
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 -0.040 0.189 35.3 0.0 ?
2 0.000 0.000 0.500 43.3 0.0 ?
3 0.000 0.040 0.811 35.3 0.0 ?
4 0.000 0.500 1.000 1450.7 384.0 ?
5 0.175 0.898 0.735 9.8 0.0 ?
6 0.194 0.935 0.287 7.2 0.0 ?
7 0.265 0.887 0.984 14.0 0.0 ?
8 0.496 -0.032 0.688 33.2 0.0 ?
9 0.504 0.032 0.312 33.2 0.0 ?
10 0.472 0.083 0.065 7.2 0.0 ?
11 0.528 0.917 0.935 7.2 0.0 ?
12 0.735 0.113 0.016 14.0 0.0 ?
13 0.806 0.065 0.713 7.2 0.0 ?
14 0.825 0.102 0.265 9.8 0.0 ?
