#------------------------------------------------------------------------------
#$Date: 2024-07-05 17:23:39 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/14/1571430.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_1571430
loop_
_publ_author_name
'Murphy, Jennifer N.'
'Kobti, Joy-Lynn'
'Dao, Michelle'
'Wear, Darcy'
'Okoko, Michael'
'Pandey, Siyaram'
'Vukotic, V. Nicholas'
_publ_section_title
;
 Therapeutic coordination polymers: tailoring drug release through
 metal-ligand interactions.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              7041
_journal_page_last               7050
_journal_paper_doi               10.1039/d4sc00732h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C40 H38 Cl4 N6 O4 Zn, C2 H6 O'
_chemical_formula_sum            'C42 H44 Cl4 N6 O5 Zn'
_chemical_formula_weight         920.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-24
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-25 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.8790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.82310(10)
_cell_length_b                   14.77870(10)
_cell_length_c                   19.9676(2)
_cell_measurement_reflns_used    34458
_cell_measurement_temperature    298
_cell_measurement_theta_max      77.0040
_cell_measurement_theta_min      2.2120
_cell_volume                     4342.74(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -136.76 -25.76   1.00   55.00    -- -105.12  83.74 -29.95  111
  2  ω    176.08 272.08   1.00   55.00    -- -105.12 -59.25  20.08   96
  3  ω   -136.76 -25.76   1.00   55.00    -- -105.12  83.74 130.05  111
  4  ω    176.08 272.08   1.00   55.00    -- -105.12 -59.25 -59.92   96
  5  ω    176.08 272.08   1.00   55.00    -- -105.12 -59.25-179.92   96
  6  ω      3.93  99.93   1.00   30.00    --   20.69  59.25 159.92   96
  7  ω    -26.23  72.77   1.00   32.50    --   50.69 -83.74  80.95   99
  8  ω   -136.76 -25.76   1.00   55.00    -- -105.12  83.74-109.95  111
  9  ω    176.08 272.08   1.00   55.00    -- -105.12 -59.25 -19.92   96
 10  ω    176.08 272.08   1.00   55.00    -- -105.12 -59.25  60.08   96
 11  φ   -339.92  20.08   1.00   45.70 -72.79 -90.12 -59.25    --   360
 12  ω    176.08 272.08   1.00   55.00    -- -105.12 -59.25 140.08   96
 13  ω   -136.76 -25.76   1.00   55.00    -- -105.12  83.74  90.05  111
 14  ω      3.93  99.93   1.00   30.00    --   20.69  59.25  69.92   96
 15  ω   -136.76 -25.76   1.00   55.00    -- -105.12  83.74 170.05  111
 16  ω    176.08 272.08   1.00   55.00    -- -105.12 -59.25 -99.92   96
 17  ω    176.08 272.08   1.00   55.00    -- -105.12 -59.25 100.08   96
 18  ω      3.93  99.93   1.00   30.00    --   20.69  59.25 -20.08   96
 19  ω    176.08 272.08   1.00   55.00    -- -105.12 -59.25-139.92   96
 20  ω    -26.23  72.77   1.00   32.50    --   50.69 -83.74-126.05   99
 21  ω   -136.76 -25.76   1.00   55.00    -- -105.12  83.74 -69.95  111
 22  ω    191.08 287.08   1.00   45.70    --  -90.12 -59.25 -69.92   96
 23  ω   -136.76 -25.76   1.00   55.00    -- -105.12  83.74-149.95  111
 24  ω   -136.76 -25.76   1.00   55.00    -- -105.12  83.74  50.05  111
 25  ω    191.08 287.08   1.00   45.70    --  -90.12 -59.25  20.08   96
 26  ω      3.93  99.93   1.00   30.00    --   20.69  59.25-110.08   96
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0248771000
_diffrn_orient_matrix_UB_12      0.0378053000
_diffrn_orient_matrix_UB_13      0.0717086000
_diffrn_orient_matrix_UB_21      0.0375538000
_diffrn_orient_matrix_UB_22      -0.0932353000
_diffrn_orient_matrix_UB_23      0.0238047000
_diffrn_orient_matrix_UB_31      0.0945804000
_diffrn_orient_matrix_UB_32      0.0271695000
_diffrn_orient_matrix_UB_33      -0.0180230000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            93894
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.497
_diffrn_reflns_theta_min         3.519
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.00346(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         8888
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0794P)²+1.7250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7397
_reflns_number_total             8888
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc00732h4.cif
_cod_data_source_block           cu_jnm130
_cod_depositor_comments
'Adding full bibliography for 1571426--1571436.cif.'
_cod_database_code               1571430
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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   0.625
_shelx_estimated_absorpt_t_min   0.423
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-C41
 1.43 with sigma of 0.02
 C41-C42
 1.515 with sigma of 0.02
 C39A-C40A \\sim C39-C40
 with sigma of 0.02
 N4-C38 \\sim N4-C38A
 with sigma of 0.02
 N4-C38 \\sim N4A-C38
 with sigma of 0.02
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C35-C38 \\sim C35A-C38
 with sigma of 0.04
 C35-N4 \\sim C35A-N4A
 with sigma of 0.02
 N4-C37 \\sim N4A-C37
 with sigma of 0.02
 N4-C39 \\sim N4-C39A
 with sigma of 0.04
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 N4-C38A \\sim N4A-C38A
 with sigma of 0.02
 N3-N4 \\sim N3-N4A
 with sigma of 0.04
 C35-C37 \\sim C35A-C37
 with sigma of 0.04
 C35-C38A \\sim C35A-C38A
 with sigma of 0.04
 N4-C38 \\sim N4A-C38A
 with sigma of 0.02
 N3-C35 \\sim C35-C35A
 with sigma of 0.02
 N3-C35 \\sim N3-C35A
 with sigma of 0.02
 N4-C35 \\sim N4A-C35A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C40, C40A, C39A, C39, C38, C38A, N4A, N4, C35, C35A, N3, C36, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C42, C41, O5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=
 Sof(H40C)=Sof(H40D)=1-FVAR(1)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=FVAR(1)
 Sof(N4A)=Sof(C35A)=Sof(H35A)=Sof(H37A)=1-FVAR(2)
 Sof(N4)=Sof(C35)=Sof(H35)=Sof(H37)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C16(H16A,H16B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
 C38(H38A,H38B), C38A(H38C,H38D), C39(H39A,H39B), C39A(H39C,H39D), C40(H40A,
 H40B), C40A(H40C,H40D), C41(H41A,H41B)
5.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), C4(H4), C5(H5A), C6(H6A), C7(H7), C11(H11), C12(H12),
 C13(H13), C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C35(H35), C35A(H35A), C36(H36), C37(H37),
 C37(H37A)
5.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C)
5.d Idealised tetrahedral OH refined as rotating group:
 O5(H5B)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.611
_oxdiff_exptl_absorpt_empirical_full_min 0.640
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.75577(2) 0.29001(2) 0.75751(2) 0.04945(12) Uani 1 1 d . . . . .
Cl1 Cl 0.42951(8) 0.04905(7) 0.75753(5) 0.1017(3) Uani 1 1 d . . . . .
Cl2 Cl 0.30437(7) 0.20135(7) 0.51846(5) 0.0979(3) Uani 1 1 d . . . . .
Cl3 Cl 0.73505(5) 0.29421(5) 0.54487(4) 0.0748(2) Uani 1 1 d . . . . .
Cl4 Cl 1.06885(6) 0.21688(6) 0.47759(5) 0.0927(3) Uani 1 1 d . . . . .
O1 O 0.65709(11) 0.32178(12) 0.68691(9) 0.0559(4) Uani 1 1 d . . . . .
O2 O 0.55016(13) 0.29095(14) 0.75211(10) 0.0700(5) Uani 1 1 d . . . . .
O3 O 0.85992(12) 0.28412(13) 0.70273(10) 0.0650(5) Uani 1 1 d . . . . .
O4 O 0.93999(18) 0.27923(18) 0.80238(13) 0.0956(8) Uani 1 1 d . . . . .
N1 N 0.76449(13) 0.40063(13) 0.81637(10) 0.0519(4) Uani 1 1 d . . . . .
N2 N 0.81982(13) 0.52982(13) 0.85643(10) 0.0516(4) Uani 1 1 d . . . . .
N3 N 0.74160(17) 0.17226(14) 0.80382(11) 0.0649(5) Uani 1 1 d D . . . .
N4 N 0.7193(4) 0.0843(3) 0.8878(3) 0.0605(13) Uani 0.511(8) 1 d D . P A 1
N4A N 0.6695(5) 0.0611(4) 0.8538(4) 0.0765(17) Uani 0.489(8) 1 d D . P A 2
N5 N 0.40013(15) 0.20299(13) 0.66140(14) 0.0659(6) Uani 1 1 d . . . . .
H5 H 0.456931 0.199918 0.676323 0.079 Uiso 1 1 calc R U . . .
N6 N 0.92651(16) 0.24043(15) 0.57408(12) 0.0664(6) Uani 1 1 d . . . . .
H6 H 0.915105 0.284883 0.599561 0.080 Uiso 1 1 calc R U . . .
C1 C 0.57543(15) 0.32013(15) 0.70004(12) 0.0491(5) Uani 1 1 d . . . . .
C2 C 0.50927(16) 0.35627(19) 0.64242(13) 0.0591(6) Uani 1 1 d . . . . .
H2A H 0.530636 0.415506 0.630529 0.071 Uiso 1 1 calc R U . . .
H2B H 0.512674 0.317174 0.603782 0.071 Uiso 1 1 calc R U . . .
C3 C 0.41056(16) 0.36535(16) 0.65249(13) 0.0543(5) Uani 1 1 d . . . . .
C4 C 0.3691(2) 0.44951(19) 0.65024(16) 0.0697(7) Uani 1 1 d . . . . .
H4 H 0.404126 0.501049 0.646423 0.084 Uiso 1 1 calc R U . . .
C5 C 0.2778(2) 0.4586(2) 0.6535(2) 0.0855(10) Uani 1 1 d . . . . .
H5A H 0.251344 0.515760 0.651901 0.103 Uiso 1 1 calc R U . . .
C6 C 0.2255(2) 0.3830(2) 0.6591(2) 0.0878(10) Uani 1 1 d . . . . .
H6A H 0.163407 0.388767 0.660905 0.105 Uiso 1 1 calc R U . . .
C7 C 0.2651(2) 0.2984(2) 0.6622(2) 0.0777(9) Uani 1 1 d . . . . .
H7 H 0.229612 0.247272 0.666456 0.093 Uiso 1 1 calc R U . . .
C8 C 0.35718(17) 0.28920(16) 0.65889(15) 0.0582(6) Uani 1 1 d . . . . .
C9 C 0.35484(18) 0.12336(17) 0.64092(16) 0.0643(7) Uani 1 1 d . . . . .
C10 C 0.3050(2) 0.1147(2) 0.57703(18) 0.0733(7) Uani 1 1 d . . . . .
C11 C 0.2593(3) 0.0354(2) 0.5563(2) 0.0920(10) Uani 1 1 d . . . . .
H11 H 0.223759 0.032603 0.514627 0.110 Uiso 1 1 calc R U . . .
C12 C 0.2671(3) -0.0377(2) 0.5975(3) 0.1021(13) Uani 1 1 d . . . . .
H12 H 0.236839 -0.090881 0.583773 0.122 Uiso 1 1 calc R U . . .
C13 C 0.3188(3) -0.0345(2) 0.6588(2) 0.0962(12) Uani 1 1 d . . . . .
H13 H 0.324803 -0.085527 0.686165 0.115 Uiso 1 1 calc R U . . .
C14 C 0.3623(2) 0.04565(19) 0.68006(17) 0.0742(8) Uani 1 1 d . . . . .
C15 C 0.93415(19) 0.27735(18) 0.74049(16) 0.0636(6) Uani 1 1 d . . . . .
C16 C 1.01895(18) 0.2654(2) 0.70603(18) 0.0730(7) Uani 1 1 d . . . . .
H16A H 1.022713 0.314137 0.673923 0.088 Uiso 1 1 calc R U . . .
H16B H 1.072038 0.268961 0.739426 0.088 Uiso 1 1 calc R U . . .
C17 C 1.01896(17) 0.17602(19) 0.66983(16) 0.0653(7) Uani 1 1 d . . . . .
C18 C 1.0624(2) 0.1013(2) 0.70223(19) 0.0831(9) Uani 1 1 d . . . . .
H18 H 1.091555 0.107709 0.745867 0.100 Uiso 1 1 calc R U . . .
C19 C 1.0628(3) 0.0185(3) 0.6709(2) 0.0946(11) Uani 1 1 d . . . . .
H19 H 1.092541 -0.030403 0.693034 0.114 Uiso 1 1 calc R U . . .
C20 C 1.0192(3) 0.0088(2) 0.60694(19) 0.0869(10) Uani 1 1 d . . . . .
H20 H 1.019466 -0.047171 0.585610 0.104 Uiso 1 1 calc R U . . .
C21 C 0.9745(2) 0.08121(19) 0.57350(16) 0.0719(7) Uani 1 1 d . . . . .
H21 H 0.944768 0.073772 0.530117 0.086 Uiso 1 1 calc R U . . .
C22 C 0.97429(17) 0.16525(17) 0.60528(15) 0.0612(6) Uani 1 1 d . . . . .
C23 C 0.89693(19) 0.24770(16) 0.50595(14) 0.0632(6) Uani 1 1 d . . . . .
C24 C 0.9533(2) 0.23633(19) 0.45488(17) 0.0736(8) Uani 1 1 d . . . . .
C25 C 0.9223(3) 0.2444(2) 0.38755(18) 0.0879(10) Uani 1 1 d . . . . .
H25 H 0.961147 0.233624 0.355179 0.105 Uiso 1 1 calc R U . . .
C26 C 0.8330(3) 0.2687(2) 0.36817(19) 0.0920(11) Uani 1 1 d . . . . .
H26 H 0.811544 0.273978 0.322641 0.110 Uiso 1 1 calc R U . . .
C27 C 0.7757(3) 0.2850(2) 0.41654(18) 0.0791(8) Uani 1 1 d . . . . .
H27 H 0.716145 0.303439 0.403763 0.095 Uiso 1 1 calc R U . . .
C28 C 0.8070(2) 0.27390(17) 0.48337(15) 0.0653(7) Uani 1 1 d . . . . .
C29 C 0.69715(17) 0.44725(18) 0.84248(14) 0.0608(6) Uani 1 1 d . . . . .
H29 H 0.637640 0.427455 0.842775 0.073 Uiso 1 1 calc R U . . .
C30 C 0.73096(18) 0.52682(18) 0.86782(14) 0.0621(6) Uani 1 1 d . . . . .
H30 H 0.699680 0.570956 0.888931 0.075 Uiso 1 1 calc R U . . .
C31 C 0.83728(16) 0.45267(16) 0.82596(12) 0.0536(5) Uani 1 1 d . . . . .
H31 H 0.893583 0.437413 0.813089 0.064 Uiso 1 1 calc R U . . .
C32 C 0.88618(18) 0.60130(16) 0.87660(14) 0.0608(6) Uani 1 1 d . . . . .
H32A H 0.856321 0.659669 0.870886 0.073 Uiso 1 1 calc R U . . .
H32B H 0.933694 0.599597 0.847174 0.073 Uiso 1 1 calc R U . . .
C33 C 0.92843(18) 0.59190(17) 0.94851(14) 0.0615(6) Uani 1 1 d . . . . .
H33A H 0.881349 0.599125 0.977899 0.074 Uiso 1 1 calc R U . . .
H33B H 0.971986 0.640440 0.958567 0.074 Uiso 1 1 calc R U . . .
C34 C 0.97614(18) 0.50226(17) 0.96444(13) 0.0595(6) Uani 1 1 d . . . . .
H34A H 0.931812 0.453798 0.958009 0.071 Uiso 1 1 calc R U . . .
H34B H 1.020300 0.492676 0.933012 0.071 Uiso 1 1 calc R U . . .
C35 C 0.7108(5) 0.1676(4) 0.8623(3) 0.0611(16) Uani 0.511(8) 1 d D . P A 1
H35 H 0.686080 0.216246 0.883469 0.073 Uiso 0.511(8) 1 calc R U P A 1
C35A C 0.6614(5) 0.1456(4) 0.8295(4) 0.0712(18) Uani 0.489(8) 1 d D . P A 2
H35A H 0.610007 0.181649 0.829624 0.085 Uiso 0.489(8) 1 calc R U P A 2
C36 C 0.7864(2) 0.09275(18) 0.80057(15) 0.0684(6) Uani 1 1 d . . . . .
H36 H 0.831241 0.082325 0.772653 0.082 Uiso 1 1 calc R U . . .
C37 C 0.7585(3) 0.0318(2) 0.84198(17) 0.0811(8) Uani 1 1 d D . . . .
H37 H 0.763947 -0.030801 0.840575 0.097 Uiso 0.511(8) 1 calc R U P A 1
H37A H 0.789813 -0.018998 0.859631 0.097 Uiso 0.489(8) 1 calc R U P A 2
C38 C 0.6842(4) 0.0529(4) 0.9496(3) 0.0786(16) Uani 0.555(7) 1 d D . P A 1
H38A H 0.692746 0.099784 0.983716 0.094 Uiso 0.555(7) 1 calc R U P A 1
H38B H 0.717808 -0.000201 0.966775 0.094 Uiso 0.555(7) 1 calc R U P A 1
C38A C 0.6013(7) 0.0132(7) 0.8899(5) 0.107(3) Uani 0.445(7) 1 d D . P A 2
H38C H 0.541342 0.036295 0.873770 0.129 Uiso 0.445(7) 1 calc R U P A 2
H38D H 0.602189 -0.050625 0.878635 0.129 Uiso 0.445(7) 1 calc R U P A 2
C39 C 0.5841(5) 0.0298(6) 0.9354(4) 0.0786(19) Uani 0.555(7) 1 d D . P A 1
H39A H 0.575928 -0.008183 0.895566 0.094 Uiso 0.555(7) 1 calc R U P A 1
H39B H 0.551167 0.085613 0.924337 0.094 Uiso 0.555(7) 1 calc R U P A 1
C39A C 0.6160(8) 0.0226(10) 0.9617(6) 0.101(3) Uani 0.445(7) 1 d D . P A 2
H39C H 0.639919 0.083153 0.970056 0.121 Uiso 0.445(7) 1 calc R U P A 2
H39D H 0.665242 -0.018516 0.976854 0.121 Uiso 0.445(7) 1 calc R U P A 2
C40 C 0.5386(12) -0.0185(10) 0.9918(7) 0.137(6) Uani 0.555(7) 1 d D . P A 1
H40A H 0.525826 -0.080467 0.977757 0.164 Uiso 0.555(7) 1 calc R U P A 1
H40B H 0.582162 -0.020507 1.032085 0.164 Uiso 0.555(7) 1 calc R U P A 1
C40A C 0.5487(10) 0.0103(11) 1.0084(6) 0.086(3) Uani 0.445(7) 1 d D . P A 2
H40C H 0.551012 0.065185 1.035157 0.103 Uiso 0.445(7) 1 calc R U P A 2
H40D H 0.572558 -0.037435 1.038877 0.103 Uiso 0.445(7) 1 calc R U P A 2
O5 O 1.0500(3) 0.1659(4) 0.8852(2) 0.1595(16) Uani 1 1 d D . . . .
H5B H 1.034838 0.211161 0.862830 0.239 Uiso 1 1 calc R U . . .
C41 C 1.0089(7) 0.1674(8) 0.9455(4) 0.217(4) Uani 1 1 d D . . . .
H41A H 1.056671 0.156800 0.982313 0.260 Uiso 1 1 calc R U . . .
H41B H 0.987131 0.228570 0.950966 0.260 Uiso 1 1 calc R U . . .
C42 C 0.9428(7) 0.1133(8) 0.9543(5) 0.244(5) Uani 1 1 d D . . . .
H42A H 0.899574 0.112867 0.914452 0.367 Uiso 1 1 calc R U . . .
H42B H 0.913634 0.133542 0.992007 0.367 Uiso 1 1 calc R U . . .
H42C H 0.966147 0.053290 0.962941 0.367 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 100.11(8) . . ?
O1 Zn1 N1 102.46(8) . . ?
O1 Zn1 N3 115.54(9) . . ?
O3 Zn1 N1 110.86(8) . . ?
N3 Zn1 O3 110.31(8) . . ?
N3 Zn1 N1 116.23(9) . . ?
C1 O1 Zn1 119.62(15) . . ?
C15 O3 Zn1 110.62(18) . . ?
C29 N1 Zn1 129.41(16) . . ?
C31 N1 Zn1 123.59(15) . . ?
C31 N1 C29 105.8(2) . . ?
C30 N2 C32 127.4(2) . . ?
C31 N2 C30 107.0(2) . . ?
C31 N2 C32 125.5(2) . . ?
C35 N3 Zn1 121.9(3) . . ?
C35 N3 C36 102.9(3) . . ?
C35A N3 Zn1 123.7(3) . . ?
C36 N3 Zn1 130.94(19) . . ?
C36 N3 C35A 102.4(3) . . ?
C35 N4 C37 107.1(4) . . ?
C35 N4 C38 125.9(4) . . ?
C37 N4 C38 126.8(4) . . ?
C35A N4A C37 105.4(5) . . ?
C35A N4A C38A 125.6(7) . . ?
C37 N4A C38A 128.9(6) . . ?
C8 N5 H5 118.4 . . ?
C9 N5 H5 118.4 . . ?
C9 N5 C8 123.3(2) . . ?
C22 N6 H6 117.5 . . ?
C23 N6 H6 117.5 . . ?
C23 N6 C22 125.1(2) . . ?
O1 C1 C2 112.5(2) . . ?
O2 C1 O1 125.3(2) . . ?
O2 C1 C2 122.2(2) . . ?
C1 C2 H2A 107.6 . . ?
C1 C2 H2B 107.6 . . ?
H2A C2 H2B 107.1 . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 H2A 107.6 . . ?
C3 C2 H2B 107.6 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 C8 118.3(2) . . ?
C8 C3 C2 120.8(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5A 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C6 C5 H5A 120.2 . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 C7 120.1(3) . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.3(3) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 N5 118.1(2) . . ?
C7 C8 N5 121.8(2) . . ?
C7 C8 C3 120.1(2) . . ?
N5 C9 C10 121.9(3) . . ?
C14 C9 N5 122.1(3) . . ?
C14 C9 C10 115.8(3) . . ?
C9 C10 Cl2 120.4(2) . . ?
C11 C10 Cl2 117.2(3) . . ?
C11 C10 C9 122.2(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.1(4) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 Cl1 118.5(2) . . ?
C9 C14 C13 122.0(4) . . ?
C13 C14 Cl1 119.5(3) . . ?
O3 C15 C16 116.7(3) . . ?
O4 C15 O3 123.4(3) . . ?
O4 C15 C16 119.8(3) . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C15 111.6(2) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C18 C17 C16 119.8(3) . . ?
C22 C17 C16 121.3(3) . . ?
C22 C17 C18 118.8(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.7(3) . . ?
C22 C21 H21 120.2 . . ?
C17 C22 N6 118.4(2) . . ?
C17 C22 C21 119.9(3) . . ?
C21 C22 N6 121.7(3) . . ?
N6 C23 C24 124.0(3) . . ?
N6 C23 C28 120.8(2) . . ?
C24 C23 C28 115.0(3) . . ?
C23 C24 Cl4 118.9(3) . . ?
C25 C24 Cl4 118.2(2) . . ?
C25 C24 C23 122.8(3) . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.7(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.9(4) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 Cl3 117.1(2) . . ?
C27 C28 Cl3 120.0(3) . . ?
C27 C28 C23 122.8(3) . . ?
N1 C29 H29 125.5 . . ?
C30 C29 N1 109.0(2) . . ?
C30 C29 H29 125.5 . . ?
N2 C30 H30 126.6 . . ?
C29 C30 N2 106.7(2) . . ?
C29 C30 H30 126.6 . . ?
N1 C31 N2 111.4(2) . . ?
N1 C31 H31 124.3 . . ?
N2 C31 H31 124.3 . . ?
N2 C32 H32A 109.1 . . ?
N2 C32 H32B 109.1 . . ?
N2 C32 C33 112.6(2) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C32 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C32 C33 C34 114.3(2) . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C33 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
C34 C34 C33 112.9(3) 3_767 . ?
C34 C34 H34A 109.0 3_767 . ?
C34 C34 H34B 109.0 3_767 . ?
H34A C34 H34B 107.8 . . ?
N3 C35 N4 111.3(4) . . ?
N3 C35 H35 124.4 . . ?
N4 C35 H35 124.4 . . ?
N3 C35A H35A 124.8 . . ?
N4A C35A N3 110.5(5) . . ?
N4A C35A H35A 124.8 . . ?
N3 C36 H36 124.2 . . ?
C37 C36 N3 111.6(3) . . ?
C37 C36 H36 124.2 . . ?
N4 C37 H37 128.6 . . ?
N4A C37 H37A 127.4 . . ?
C36 C37 N4 102.8(3) . . ?
C36 C37 N4A 105.1(3) . . ?
C36 C37 H37 128.6 . . ?
C36 C37 H37A 127.4 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
N4 C38 C39 110.6(5) . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
N4A C38A H38C 108.7 . . ?
N4A C38A H38D 108.7 . . ?
H38C C38A H38D 107.6 . . ?
C39A C38A N4A 114.1(8) . . ?
C39A C38A H38C 108.7 . . ?
C39A C38A H38D 108.7 . . ?
C38 C39 H39A 107.8 . . ?
C38 C39 H39B 107.8 . . ?
C38 C39 C40 117.9(9) . . ?
H39A C39 H39B 107.2 . . ?
C40 C39 H39A 107.8 . . ?
C40 C39 H39B 107.8 . . ?
C38A C39A H39C 105.7 . . ?
C38A C39A H39D 105.7 . . ?
C38A C39A C40A 126.6(11) . . ?
H39C C39A H39D 106.1 . . ?
C40A C39A H39C 105.7 . . ?
C40A C39A H39D 105.7 . . ?
C39 C40 H40A 108.2 . . ?
C39 C40 H40B 108.2 . . ?
C40 C40 C39 116.5(18) 3_657 . ?
C40 C40 H40A 108.2 3_657 . ?
C40 C40 H40B 108.2 3_657 . ?
H40A C40 H40B 107.3 . . ?
C39A C40A C40A 127.4(14) . 3_657 ?
C39A C40A H40C 105.5 . . ?
C39A C40A H40D 105.5 . . ?
C40A C40A H40C 105.5 3_657 . ?
C40A C40A H40D 105.5 3_657 . ?
H40C C40A H40D 106.0 . . ?
C41 O5 H5B 109.5 . . ?
O5 C41 H41A 107.1 . . ?
O5 C41 H41B 107.1 . . ?
H41A C41 H41B 106.8 . . ?
C42 C41 O5 121.1(8) . . ?
C42 C41 H41A 107.1 . . ?
C42 C41 H41B 107.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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 O1 1.9628(17) . ?
Zn1 O3 1.9980(18) . ?
Zn1 N1 2.0085(19) . ?
Zn1 N3 1.994(2) . ?
Cl1 C14 1.737(4) . ?
Cl2 C10 1.733(3) . ?
Cl3 C28 1.747(3) . ?
Cl4 C24 1.742(4) . ?
O1 C1 1.269(3) . ?
O2 C1 1.225(3) . ?
O3 C15 1.261(4) . ?
O4 C15 1.229(4) . ?
N1 C29 1.367(3) . ?
N1 C31 1.320(3) . ?
N2 C30 1.364(3) . ?
N2 C31 1.332(3) . ?
N2 C32 1.467(3) . ?
N3 C35 1.306(5) . ?
N3 C35A 1.406(7) . ?
N3 C36 1.355(3) . ?
N4 C35 1.333(6) . ?
N4 C37 1.380(5) . ?
N4 C38 1.469(6) . ?
N4A C35A 1.341(7) . ?
N4A C37 1.434(7) . ?
N4A C38A 1.488(9) . ?
N5 H5 0.8600 . ?
N5 C8 1.423(3) . ?
N5 C9 1.392(3) . ?
N6 H6 0.8600 . ?
N6 C22 1.421(3) . ?
N6 C23 1.383(4) . ?
C1 C2 1.517(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.507(3) . ?
C3 C4 1.386(4) . ?
C3 C8 1.390(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(4) . ?
C5 H5A 0.9300 . ?
C5 C6 1.372(5) . ?
C6 H6A 0.9300 . ?
C6 C7 1.379(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(4) . ?
C9 C10 1.401(5) . ?
C9 C14 1.386(4) . ?
C10 C11 1.393(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.354(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(5) . ?
C15 C16 1.514(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.506(4) . ?
C17 C18 1.398(4) . ?
C17 C22 1.386(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(4) . ?
C23 C24 1.404(4) . ?
C23 C28 1.409(4) . ?
C24 C25 1.373(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.369(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.353(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.503(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.517(4) . ?
C34 C34 1.510(5) 3_767 ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35 0.9300 . ?
C35A H35A 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.322(4) . ?
C37 H37 0.9300 . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.516(9) . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C38A C39A 1.432(12) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.553(10) . ?
C39A H39C 0.9700 . ?
C39A H39D 0.9700 . ?
C39A C40A 1.456(12) . ?
C40 C40 1.34(3) 3_657 ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40A C40A 1.47(3) 3_657 ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
O5 H5B 0.8200 . ?
O5 C41 1.414(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.293(10) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
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 O1 C1 O2 -8.1(3) . . . . ?
Zn1 O1 C1 C2 173.72(16) . . . . ?
Zn1 O3 C15 O4 -3.6(4) . . . . ?
Zn1 O3 C15 C16 175.76(19) . . . . ?
Zn1 N1 C29 C30 -168.02(19) . . . . ?
Zn1 N1 C31 N2 168.33(16) . . . . ?
Zn1 N3 C35 N4 -171.1(4) . . . . ?
Zn1 N3 C35A N4A 175.9(4) . . . . ?
Zn1 N3 C36 C37 177.2(2) . . . . ?
Cl2 C10 C11 C12 172.1(3) . . . . ?
Cl4 C24 C25 C26 -173.6(3) . . . . ?
O1 C1 C2 C3 -175.3(2) . . . . ?
O2 C1 C2 C3 6.4(4) . . . . ?
O3 C15 C16 C17 -66.4(4) . . . . ?
O4 C15 C16 C17 113.0(3) . . . . ?
N1 C29 C30 N2 0.8(3) . . . . ?
N2 C32 C33 C34 57.7(3) . . . . ?
N3 C36 C37 N4 -20.7(5) . . . . ?
N3 C36 C37 N4A 22.2(5) . . . . ?
N4 C38 C39 C40 170.7(8) . . . . ?
N4A C38A C39A C40A 158.7(13) . . . . ?
N5 C9 C10 Cl2 4.4(4) . . . . ?
N5 C9 C10 C11 -179.8(3) . . . . ?
N5 C9 C14 Cl1 0.8(4) . . . . ?
N5 C9 C14 C13 -178.4(3) . . . . ?
N6 C23 C24 Cl4 -3.0(4) . . . . ?
N6 C23 C24 C25 -179.6(3) . . . . ?
N6 C23 C28 Cl3 -1.3(3) . . . . ?
N6 C23 C28 C27 177.7(3) . . . . ?
C1 C2 C3 C4 116.8(3) . . . . ?
C1 C2 C3 C8 -68.4(3) . . . . ?
C2 C3 C4 C5 174.3(3) . . . . ?
C2 C3 C8 N5 5.2(4) . . . . ?
C2 C3 C8 C7 -174.3(3) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C4 C3 C8 N5 -179.8(3) . . . . ?
C4 C3 C8 C7 0.6(4) . . . . ?
C4 C5 C6 C7 0.7(6) . . . . ?
C5 C6 C7 C8 -0.7(6) . . . . ?
C6 C7 C8 N5 -179.6(3) . . . . ?
C6 C7 C8 C3 0.0(5) . . . . ?
C8 N5 C9 C10 53.2(4) . . . . ?
C8 N5 C9 C14 -132.2(3) . . . . ?
C8 C3 C4 C5 -0.6(5) . . . . ?
C9 N5 C8 C3 -153.3(3) . . . . ?
C9 N5 C8 C7 26.3(5) . . . . ?
C9 C10 C11 C12 -3.8(5) . . . . ?
C10 C9 C14 Cl1 175.7(2) . . . . ?
C10 C9 C14 C13 -3.6(4) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C11 C12 C13 C14 1.5(6) . . . . ?
C12 C13 C14 Cl1 -179.0(3) . . . . ?
C12 C13 C14 C9 0.3(5) . . . . ?
C14 C9 C10 Cl2 -170.5(2) . . . . ?
C14 C9 C10 C11 5.3(4) . . . . ?
C15 C16 C17 C18 -94.3(3) . . . . ?
C15 C16 C17 C22 83.8(3) . . . . ?
C16 C17 C18 C19 179.3(3) . . . . ?
C16 C17 C22 N6 -1.2(4) . . . . ?
C16 C17 C22 C21 -179.1(2) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C18 C17 C22 N6 176.9(2) . . . . ?
C18 C17 C22 C21 -1.0(4) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
C20 C21 C22 N6 -177.5(2) . . . . ?
C20 C21 C22 C17 0.3(4) . . . . ?
C22 N6 C23 C24 -53.3(4) . . . . ?
C22 N6 C23 C28 131.3(3) . . . . ?
C22 C17 C18 C19 1.2(4) . . . . ?
C23 N6 C22 C17 164.2(2) . . . . ?
C23 N6 C22 C21 -18.0(4) . . . . ?
C23 C24 C25 C26 3.0(5) . . . . ?
C24 C23 C28 Cl3 -177.11(19) . . . . ?
C24 C23 C28 C27 1.8(4) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C25 C26 C27 C28 -2.3(5) . . . . ?
C26 C27 C28 Cl3 -179.9(2) . . . . ?
C26 C27 C28 C23 1.2(4) . . . . ?
C28 C23 C24 Cl4 172.6(2) . . . . ?
C28 C23 C24 C25 -3.9(4) . . . . ?
C29 N1 C31 N2 -0.3(3) . . . . ?
C30 N2 C31 N1 0.7(3) . . . . ?
C30 N2 C32 C33 82.5(3) . . . . ?
C31 N1 C29 C30 -0.3(3) . . . . ?
C31 N2 C30 C29 -0.9(3) . . . . ?
C31 N2 C32 C33 -94.0(3) . . . . ?
C32 N2 C30 C29 -177.9(2) . . . . ?
C32 N2 C31 N1 177.8(2) . . . . ?
C32 C33 C34 C34 175.6(3) . . . 3_767 ?
C35 N3 C36 C37 20.8(5) . . . . ?
C35 N4 C37 C36 12.4(5) . . . . ?
C35 N4 C38 C39 81.3(8) . . . . ?
C35A N3 C36 C37 -22.3(5) . . . . ?
C35A N4A C37 C36 -12.3(6) . . . . ?
C35A N4A C38A C39A -92.5(12) . . . . ?
C36 N3 C35 N4 -12.0(6) . . . . ?
C36 N3 C35A N4A 13.5(6) . . . . ?
C37 N4 C35 N3 0.0(7) . . . . ?
C37 N4 C38 C39 -91.6(8) . . . . ?
C37 N4A C35A N3 -1.0(7) . . . . ?
C37 N4A C38A C39A 82.4(13) . . . . ?
C38 N4 C35 N3 -174.0(6) . . . . ?
C38 N4 C37 C36 -173.7(6) . . . . ?
C38 C39 C40 C40 129(2) . . . 3_657 ?
C38A N4A C35A N3 174.8(8) . . . . ?
C38A N4A C37 C36 172.0(8) . . . . ?
C38A C39A C40A C40A -3(3) . . . 3_657 ?
