#------------------------------------------------------------------------------
#$Date: 2023-11-21 01:52:45 +0200 (Tue, 21 Nov 2023) $
#$Revision: 287695 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714511.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_7714511
loop_
_publ_author_name
'Hughes, Jack W. J.'
'Babula, Dawid J.'
'Stowers-Veitch, Findlay'
'Yuan, Kang'
'Uzelac, Marina'
'Nichol, Gary S.'
'Ingleson, Michael J.'
'Garden, Jennifer A.'
_publ_section_title
;
 NacNac-zinc-pyridonate mediated ε-caprolactone ROP.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt03344a
_journal_year                    2023
_chemical_formula_moiety         'C34 H45 N3 O Zn, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C34.5 H46 Cl N3 O Zn'
_chemical_formula_weight         619.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-07-27 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 135.126(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2654(6)
_cell_length_b                   16.8069(3)
_cell_length_c                   21.0819(11)
_cell_measurement_reflns_used    23702
_cell_measurement_temperature    120.01(11)
_cell_measurement_theta_max      28.9070
_cell_measurement_theta_min      3.4570
_cell_volume                     3316.2(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00   0.00   1.00   25.00    --  -15.82 124.00 168.00   69
  2  ω    -83.00 -14.00   1.00   25.00    --  -15.82 148.00 -26.00   69
  3  ω     14.00  85.00   1.00   25.00    --   17.54-148.00 -74.00   71
  4  ω      0.00  70.00   1.00   25.00    --   17.54-124.00  89.00   70
  5  ω    -88.00 -39.00   1.00   25.00    --  -15.82-178.00-150.00   49
  6  ω    -85.00   3.00   1.00   25.00    --  -15.82 -38.00 150.00   88
  7  ω    -35.00  53.00   1.00   25.00    --  -15.82  38.00 -30.00   88
  8  ω    -33.00  51.00   1.00   25.00    --  -15.82  57.00 -90.00   84
  9  ω     -9.00  39.00   1.00   25.00    --   17.54  77.00-180.00   48
 10  ω     -9.00  39.00   1.00   25.00    --   17.54  77.00 -30.00   48
 11  ω     -9.00  39.00   1.00   25.00    --   17.54  77.00 150.00   48
 12  ω    -33.00  51.00   1.00   25.00    --  -15.82  57.00 120.00   84
 13  ω    -39.00  11.00   1.00   25.00    --  -15.82 -77.00-150.00   50
 14  ω     -9.00  20.00   1.00   25.00    --   17.54  77.00 120.00   29
 15  ω      1.00  85.00   1.00   25.00    --   17.54  57.00  30.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0445632000
_diffrn_orient_matrix_UB_12      -0.0265418000
_diffrn_orient_matrix_UB_13      0.0370152000
_diffrn_orient_matrix_UB_21      0.0301785000
_diffrn_orient_matrix_UB_22      0.0326000000
_diffrn_orient_matrix_UB_23      0.0300909000
_diffrn_orient_matrix_UB_31      -0.0533769000
_diffrn_orient_matrix_UB_32      -0.0037062000
_diffrn_orient_matrix_UB_33      -0.0001161000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            72427
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.535
_diffrn_reflns_theta_min         3.320
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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    1.241
_exptl_crystal_description       plate
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         8388
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0326
_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)+(0.0339P)²+1.8135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0795
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6909
_reflns_number_total             8388
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03344a2.cif
_cod_data_source_block           db8-8_reprocessed
_cod_original_cell_volume        3316.2(4)
_cod_original_formula_sum        'C34.50 H46 Cl N3 O Zn'
_cod_database_code               7714511
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Zn1 N3 O1 C34 H46'
_chemical_oxdiff_usercomment     '@ 120 K '
_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   0.927
_shelx_estimated_absorpt_t_min   0.706
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Zn1-O1 \\sim Zn1-O1A
 with sigma of 0.02
 N3-C31 \\sim N3A-C31A
 with sigma of 0.02
 N3-C30 \\sim N3A-C30A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C33-C32 \\sim C33A-C32A
 with sigma of 0.02
 C30-C34 \\sim C30A-C34A
 with sigma of 0.02
 C30-O1 \\sim C30A-O1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1A) = Uanis(O1)
Uanis(N3A) = Uanis(N3)
Uanis(C34) = Uanis(C34A)
Uanis(C33) = Uanis(C33A)
Uanis(C32) = Uanis(C32A)
Uanis(C31) = Uanis(C31A)
Uanis(C30) = Uanis(C30A)
4. Others
 Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(H34A)=Sof(N3A)=Sof(O1A)=1-FVAR(1)
 Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=Sof(N3)=Sof(O1)=FVAR(1)
 Fixed Sof: C35(0.5) H35A(0.5) H35B(0.5) Cl1(0.5) Cl1A(0.5)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
5.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20), C31(H31),
 C31A(H31A), C32(H32), C32A(H32A), C33(H33), C33A(H33A), C34(H34), C34A(H34A)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.272
_oxdiff_exptl_absorpt_empirical_full_min 0.832
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.75254(16) 0.28024(9) 0.70529(10) 0.0169(3) Uani 1 1 d . . . . .
C2 C 0.66086(16) 0.26827(9) 0.71660(10) 0.0184(3) Uani 1 1 d . . . . .
H2 H 0.660412 0.216912 0.732808 0.022 Uiso 1 1 calc R U . . .
C3 C 0.56982(16) 0.32251(9) 0.70700(10) 0.0168(3) Uani 1 1 d . . . . .
C4 C 0.86530(16) 0.36002(9) 0.67596(11) 0.0182(3) Uani 1 1 d . . . . .
C5 C 0.98144(17) 0.40703(10) 0.74789(11) 0.0224(3) Uani 1 1 d . . . . .
C6 C 1.08998(18) 0.42275(11) 0.75246(13) 0.0304(4) Uani 1 1 d . . . . .
H6 H 1.167829 0.453487 0.799474 0.036 Uiso 1 1 calc R U . . .
C7 C 1.08395(19) 0.39362(12) 0.68869(14) 0.0348(5) Uani 1 1 d . . . . .
H7 H 1.158398 0.403603 0.693778 0.042 Uiso 1 1 calc R U . . .
C8 C 0.96787(19) 0.34981(11) 0.61762(13) 0.0307(4) Uani 1 1 d . . . . .
H8 H 0.963953 0.331322 0.574329 0.037 Uiso 1 1 calc R U . . .
C9 C 0.85572(18) 0.33247(10) 0.60898(11) 0.0230(3) Uani 1 1 d . . . . .
C10 C 0.98762(18) 0.44032(11) 0.81744(12) 0.0263(4) Uani 1 1 d . . . . .
H10 H 0.889431 0.453008 0.786251 0.032 Uiso 1 1 calc R U . . .
C11 C 1.0454(2) 0.37999(13) 0.89119(13) 0.0381(5) Uani 1 1 d . . . . .
H11A H 1.139848 0.363946 0.921072 0.057 Uiso 1 1 calc R U . . .
H11B H 0.983890 0.334278 0.864802 0.057 Uiso 1 1 calc R U . . .
H11C H 1.048525 0.403912 0.933928 0.057 Uiso 1 1 calc R U . . .
C12 C 1.0742(2) 0.51699(12) 0.86096(15) 0.0417(5) Uani 1 1 d . . . . .
H12A H 1.173957 0.505081 0.900664 0.063 Uiso 1 1 calc R U . . .
H12B H 1.058194 0.541061 0.894492 0.063 Uiso 1 1 calc R U . . .
H12C H 1.044991 0.553076 0.815096 0.063 Uiso 1 1 calc R U . . .
C13 C 0.72572(19) 0.28842(10) 0.52686(12) 0.0254(4) Uani 1 1 d . . . . .
H13 H 0.666644 0.274493 0.537255 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6371(2) 0.34315(12) 0.44436(12) 0.0315(4) Uani 1 1 d . . . . .
H14A H 0.616045 0.391678 0.457114 0.047 Uiso 1 1 calc R U . . .
H14B H 0.549435 0.317019 0.394058 0.047 Uiso 1 1 calc R U . . .
H14C H 0.690270 0.354979 0.430314 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7629(3) 0.21113(13) 0.50862(16) 0.0456(5) Uani 1 1 d . . . . .
H15A H 0.816725 0.223324 0.495062 0.068 Uiso 1 1 calc R U . . .
H15B H 0.676556 0.183982 0.458510 0.068 Uiso 1 1 calc R U . . .
H15C H 0.818876 0.177664 0.560857 0.068 Uiso 1 1 calc R U . . .
C16 C 0.45269(16) 0.44648(9) 0.67240(10) 0.0162(3) Uani 1 1 d . . . . .
C17 C 0.30274(17) 0.44054(9) 0.60641(11) 0.0182(3) Uani 1 1 d . . . . .
C18 C 0.22679(18) 0.49112(10) 0.61298(12) 0.0238(3) Uani 1 1 d . . . . .
H18 H 0.127610 0.488043 0.569893 0.029 Uiso 1 1 calc R U . . .
C19 C 0.29584(19) 0.54548(10) 0.68198(12) 0.0267(4) Uani 1 1 d . . . . .
H19 H 0.243602 0.577161 0.686447 0.032 Uiso 1 1 calc R U . . .
C20 C 0.44306(19) 0.55284(10) 0.74463(12) 0.0247(3) Uani 1 1 d . . . . .
H20 H 0.488804 0.590504 0.790169 0.030 Uiso 1 1 calc R U . . .
C21 C 0.52363(17) 0.50461(9) 0.74041(11) 0.0188(3) Uani 1 1 d . . . . .
C22 C 0.22148(16) 0.38396(10) 0.52725(11) 0.0204(3) Uani 1 1 d . . . . .
H22 H 0.291091 0.348833 0.537766 0.025 Uiso 1 1 calc R U . . .
C23 C 0.11437(19) 0.33166(11) 0.51549(13) 0.0294(4) Uani 1 1 d . . . . .
H23A H 0.039561 0.364386 0.499156 0.044 Uiso 1 1 calc R U . . .
H23B H 0.162472 0.304699 0.570928 0.044 Uiso 1 1 calc R U . . .
H23C H 0.074062 0.293178 0.469018 0.044 Uiso 1 1 calc R U . . .
C24 C 0.14403(18) 0.43061(11) 0.44076(12) 0.0268(4) Uani 1 1 d . . . . .
H24A H 0.068259 0.461275 0.425541 0.040 Uiso 1 1 calc R U . . .
H24B H 0.104903 0.394201 0.392834 0.040 Uiso 1 1 calc R U . . .
H24C H 0.210311 0.465641 0.449636 0.040 Uiso 1 1 calc R U . . .
C25 C 0.68557(18) 0.51409(10) 0.80896(11) 0.0242(3) Uani 1 1 d . . . . .
H25 H 0.714591 0.499903 0.778692 0.029 Uiso 1 1 calc R U . . .
C26 C 0.7355(2) 0.59954(11) 0.84317(13) 0.0309(4) Uani 1 1 d . . . . .
H26A H 0.682093 0.635318 0.792939 0.046 Uiso 1 1 calc R U . . .
H26B H 0.835305 0.603920 0.877885 0.046 Uiso 1 1 calc R U . . .
H26C H 0.720229 0.612953 0.880123 0.046 Uiso 1 1 calc R U . . .
C27 C 0.7624(2) 0.45731(12) 0.88838(13) 0.0372(4) Uani 1 1 d . . . . .
H27A H 0.742632 0.403360 0.867443 0.056 Uiso 1 1 calc R U . . .
H27B H 0.729347 0.466179 0.916170 0.056 Uiso 1 1 calc R U . . .
H27C H 0.863464 0.466699 0.931430 0.056 Uiso 1 1 calc R U . . .
C28 C 0.85573(18) 0.21369(10) 0.73606(12) 0.0248(4) Uani 1 1 d . . . . .
H28A H 0.828627 0.189077 0.684677 0.037 Uiso 1 1 calc R U . . .
H28B H 0.853483 0.174833 0.768417 0.037 Uiso 1 1 calc R U . . .
H28C H 0.950587 0.234906 0.774601 0.037 Uiso 1 1 calc R U . . .
C29 C 0.50811(19) 0.29413(10) 0.74199(12) 0.0238(3) Uani 1 1 d . . . . .
H29A H 0.517225 0.335461 0.777218 0.036 Uiso 1 1 calc R U . . .
H29B H 0.559029 0.247747 0.778674 0.036 Uiso 1 1 calc R U . . .
H29C H 0.408990 0.281190 0.692230 0.036 Uiso 1 1 calc R U . . .
C30 C 0.6560(7) 0.5915(2) 0.5998(4) 0.0171(8) Uani 0.878(17) 1 d D . P A 1
C30A C 0.653(6) 0.5984(14) 0.608(3) 0.0171(8) Uani 0.122(17) 1 d D . P A 2
C31 C 0.5973(6) 0.7134(3) 0.5268(4) 0.0199(7) Uani 0.878(17) 1 d D . P A 1
H31 H 0.543731 0.741497 0.473257 0.024 Uiso 0.878(17) 1 calc R U P A 1
C31A C 0.587(5) 0.717(3) 0.534(3) 0.0199(7) Uani 0.122(17) 1 d D . P A 2
H31A H 0.524430 0.744927 0.479493 0.024 Uiso 0.122(17) 1 calc R U P A 2
C32 C 0.6944(5) 0.7541(3) 0.6060(3) 0.0292(9) Uani 0.878(17) 1 d D . P A 1
H32 H 0.705696 0.808732 0.606111 0.035 Uiso 0.878(17) 1 calc R U P A 1
C32A C 0.679(4) 0.761(2) 0.609(2) 0.0292(9) Uani 0.122(17) 1 d D . P A 2
H32A H 0.693115 0.815534 0.612020 0.035 Uiso 0.122(17) 1 calc R U P A 2
C33 C 0.7767(5) 0.7124(3) 0.6870(3) 0.0289(7) Uani 0.878(17) 1 d D . P A 1
H33 H 0.844974 0.738161 0.742067 0.035 Uiso 0.878(17) 1 calc R U P A 1
C33A C 0.748(4) 0.711(2) 0.683(3) 0.0289(7) Uani 0.122(17) 1 d D . P A 2
H33A H 0.787700 0.737651 0.735677 0.035 Uiso 0.122(17) 1 calc R U P A 2
C34 C 0.7535(9) 0.6325(3) 0.6826(4) 0.0252(7) Uani 0.878(17) 1 d D . P A 1
H34 H 0.803203 0.604323 0.735683 0.030 Uiso 0.878(17) 1 calc R U P A 1
C34A C 0.768(7) 0.631(2) 0.693(3) 0.0252(7) Uani 0.122(17) 1 d D . P A 2
H34A H 0.843057 0.603315 0.745455 0.030 Uiso 0.122(17) 1 calc R U P A 2
N1 N 0.75138(13) 0.34552(7) 0.66959(8) 0.0148(2) Uani 1 1 d . . . . .
N2 N 0.53593(13) 0.39424(7) 0.67003(8) 0.0146(2) Uani 1 1 d . . . . .
N3 N 0.5753(17) 0.6340(4) 0.5225(5) 0.0152(8) Uani 0.878(17) 1 d D . P A 1
N3A N 0.578(13) 0.636(3) 0.528(4) 0.0152(8) Uani 0.122(17) 1 d D . P A 2
O1 O 0.6451(4) 0.51560(15) 0.59468(17) 0.0284(7) Uani 0.878(17) 1 d D . P A 1
O1A O 0.620(2) 0.5249(9) 0.6022(14) 0.0284(7) Uani 0.122(17) 1 d D . P A 2
Zn1 Zn 0.58121(2) 0.41714(2) 0.59970(2) 0.01280(5) Uani 1 1 d D . . . .
C35 C 0.5007(5) -0.0286(4) 0.5541(4) 0.077(2) Uani 0.5 1 d . . P B -1
H35A H 0.419579 -0.038796 0.545428 0.093 Uiso 0.5 1 calc R U P B -1
H35B H 0.583065 -0.055538 0.608685 0.093 Uiso 0.5 1 calc R U P B -1
Cl1 Cl 0.5312(6) 0.0659(3) 0.5654(3) 0.0973(11) Uani 0.5 1 d . . P B -1
Cl1A Cl 0.4635(4) -0.0691(2) 0.4579(3) 0.1028(12) Uani 0.5 1 d . . P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
C2 C1 C28 116.69(13) . . ?
N1 C1 C2 123.39(13) . . ?
N1 C1 C28 119.92(14) . . ?
C1 C2 H2 115.2 . . ?
C3 C2 C1 129.64(14) . . ?
C3 C2 H2 115.2 . . ?
C2 C3 C29 115.47(13) . . ?
N2 C3 C2 124.79(13) . . ?
N2 C3 C29 119.74(13) . . ?
C5 C4 N1 118.04(14) . . ?
C9 C4 C5 121.20(14) . . ?
C9 C4 N1 120.63(14) . . ?
C4 C5 C10 121.07(14) . . ?
C6 C5 C4 117.85(16) . . ?
C6 C5 C10 121.08(16) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.35(18) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.96(16) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.43(17) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C13 122.00(14) . . ?
C8 C9 C4 118.15(17) . . ?
C8 C9 C13 119.79(16) . . ?
C5 C10 H10 107.2 . . ?
C5 C10 C11 112.51(15) . . ?
C5 C10 C12 113.25(16) . . ?
C11 C10 H10 107.2 . . ?
C12 C10 H10 107.2 . . ?
C12 C10 C11 109.09(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.7 . . ?
C9 C13 C14 109.90(15) . . ?
C9 C13 C15 113.16(16) . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C15 C13 C14 110.37(15) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.82(14) . . ?
C17 C16 N2 120.28(13) . . ?
C21 C16 N2 118.88(13) . . ?
C16 C17 C22 122.46(13) . . ?
C18 C17 C16 118.16(15) . . ?
C18 C17 C22 119.33(14) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.39(16) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.92(15) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.94(15) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C25 120.88(14) . . ?
C20 C21 C16 118.62(15) . . ?
C20 C21 C25 120.49(14) . . ?
C17 C22 H22 107.9 . . ?
C17 C22 C23 113.06(13) . . ?
C17 C22 C24 110.09(14) . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C24 C22 C23 109.77(14) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.3 . . ?
C21 C25 C26 113.11(14) . . ?
C21 C25 C27 111.75(14) . . ?
C26 C25 H25 107.3 . . ?
C27 C25 H25 107.3 . . ?
C27 C25 C26 109.86(15) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C28 H28A 109.5 . . ?
C1 C28 H28B 109.5 . . ?
C1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C3 C29 H29A 109.5 . . ?
C3 C29 H29B 109.5 . . ?
C3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C34 118.7(5) . . ?
O1 C30 C34 122.7(5) . . ?
O1 C30 N3 118.5(4) . . ?
N3A C30A C34A 125(4) . . ?
O1A C30A C34A 119(4) . . ?
O1A C30A N3A 115(4) . . ?
C32 C31 H31 118.4 . . ?
N3 C31 H31 118.4 . . ?
N3 C31 C32 123.1(6) . . ?
C32A C31A H31A 116.8 . . ?
C32A C31A N3A 126(5) . . ?
N3A C31A H31A 116.8 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.0(5) . . ?
C33 C32 H32 120.5 . . ?
C31A C32A H32A 125.5 . . ?
C31A C32A C33A 109(4) . . ?
C33A C32A H32A 125.5 . . ?
C32 C33 H33 121.1 . . ?
C34 C33 C32 117.8(5) . . ?
C34 C33 H33 121.1 . . ?
C32A C33A H33A 114.1 . . ?
C34A C33A C32A 132(4) . . ?
C34A C33A H33A 114.1 . . ?
C30 C34 H34 119.1 . . ?
C33 C34 C30 121.9(6) . . ?
C33 C34 H34 119.1 . . ?
C30A C34A H34A 127.1 . . ?
C33A C34A C30A 106(4) . . ?
C33A C34A H34A 127.0 . . ?
C1 N1 C4 119.90(12) . . ?
C1 N1 Zn1 118.01(10) . . ?
C4 N1 Zn1 121.92(9) . . ?
C3 N2 C16 118.82(12) . . ?
C3 N2 Zn1 117.17(10) . . ?
C16 N2 Zn1 123.46(9) . . ?
C30 N3 Zn1 122.0(5) . 3_666 ?
C31 N3 C30 119.3(7) . . ?
C31 N3 Zn1 118.7(5) . 3_666 ?
C30A N3A C31A 115(5) . . ?
C30A N3A Zn1 125(4) . 3_666 ?
C31A N3A Zn1 119(4) . 3_666 ?
C30 O1 Zn1 153.3(4) . . ?
C30A O1A Zn1 177(3) . . ?
N1 Zn1 N3 106.6(4) . 3_666 ?
N1 Zn1 N3A 105(3) . 3_666 ?
N2 Zn1 N1 96.52(5) . . ?
N2 Zn1 N3 106.7(5) . 3_666 ?
N2 Zn1 N3A 108(4) . 3_666 ?
N3 Zn1 N3A 2(5) 3_666 3_666 ?
O1 Zn1 N1 104.50(14) . . ?
O1 Zn1 N2 126.35(17) . . ?
O1 Zn1 N3 113.3(3) . 3_666 ?
O1 Zn1 N3A 112(2) . 3_666 ?
O1A Zn1 N1 114.6(7) . . ?
O1A Zn1 N2 112.9(9) . . ?
H35A C35 H35B 108.0 . . ?
Cl1 C35 H35A 109.3 . . ?
Cl1 C35 H35B 109.3 . . ?
Cl1 C35 Cl1A 111.6(4) . . ?
Cl1A C35 H35A 109.3 . . ?
Cl1A C35 H35B 109.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.410(2) . ?
C1 C28 1.512(2) . ?
C1 N1 1.3243(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.409(2) . ?
C3 C29 1.516(2) . ?
C3 N2 1.3289(19) . ?
C4 C5 1.409(2) . ?
C4 C9 1.404(2) . ?
C4 N1 1.4400(18) . ?
C5 C6 1.399(2) . ?
C5 C10 1.516(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(2) . ?
C9 C13 1.513(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.531(3) . ?
C10 C12 1.526(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.535(2) . ?
C13 C15 1.532(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.407(2) . ?
C16 C21 1.408(2) . ?
C16 N2 1.4392(19) . ?
C17 C18 1.398(2) . ?
C17 C22 1.517(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(2) . ?
C21 C25 1.526(2) . ?
C22 H22 0.9800 . ?
C22 C23 1.534(2) . ?
C22 C24 1.530(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.531(2) . ?
C25 C27 1.528(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C34 1.413(4) . ?
C30 N3 1.356(3) . ?
C30 O1 1.280(3) . ?
C30A C34A 1.401(19) . ?
C30A N3A 1.358(18) . ?
C30A O1A 1.288(18) . ?
C31 H31 0.9300 . ?
C31 C32 1.367(3) . ?
C31 N3 1.355(4) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.351(18) . ?
C31A N3A 1.359(18) . ?
C32 H32 0.9300 . ?
C32 C33 1.399(3) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.394(18) . ?
C33 H33 0.9300 . ?
C33 C34 1.365(5) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.364(19) . ?
C34 H34 0.9300 . ?
C34A H34A 0.9300 . ?
N1 Zn1 2.0005(12) . ?
N2 Zn1 1.9923(12) . ?
N3 Zn1 2.026(9) 3_666 ?
N3A Zn1 2.12(6) 3_666 ?
O1 Zn1 1.8963(18) . ?
O1A Zn1 1.874(12) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 Cl1 1.615(8) . ?
C35 Cl1A 1.845(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C29 -168.37(16) . . . . ?
C1 C2 C3 N2 11.9(3) . . . . ?
C2 C1 N1 C4 168.07(15) . . . . ?
C2 C1 N1 Zn1 -16.6(2) . . . . ?
C2 C3 N2 C16 -174.07(14) . . . . ?
C2 C3 N2 Zn1 14.1(2) . . . . ?
C4 C5 C6 C7 0.2(2) . . . . ?
C4 C5 C10 C11 82.92(19) . . . . ?
C4 C5 C10 C12 -152.79(16) . . . . ?
C4 C9 C13 C14 105.44(17) . . . . ?
C4 C9 C13 C15 -130.67(17) . . . . ?
C5 C4 C9 C8 2.9(2) . . . . ?
C5 C4 C9 C13 -174.28(14) . . . . ?
C5 C4 N1 C1 -94.13(17) . . . . ?
C5 C4 N1 Zn1 90.70(15) . . . . ?
C5 C6 C7 C8 1.6(3) . . . . ?
C6 C5 C10 C11 -97.83(19) . . . . ?
C6 C5 C10 C12 26.5(2) . . . . ?
C6 C7 C8 C9 -1.3(3) . . . . ?
C7 C8 C9 C4 -1.0(2) . . . . ?
C7 C8 C9 C13 176.26(16) . . . . ?
C8 C9 C13 C14 -71.68(19) . . . . ?
C8 C9 C13 C15 52.2(2) . . . . ?
C9 C4 C5 C6 -2.5(2) . . . . ?
C9 C4 C5 C10 176.75(14) . . . . ?
C9 C4 N1 C1 90.06(18) . . . . ?
C9 C4 N1 Zn1 -85.11(16) . . . . ?
C10 C5 C6 C7 -179.04(16) . . . . ?
C16 C17 C18 C19 -0.1(2) . . . . ?
C16 C17 C22 C23 129.01(16) . . . . ?
C16 C17 C22 C24 -107.83(17) . . . . ?
C16 C21 C25 C26 149.87(15) . . . . ?
C16 C21 C25 C27 -85.52(19) . . . . ?
C17 C16 C21 C20 4.2(2) . . . . ?
C17 C16 C21 C25 -176.63(14) . . . . ?
C17 C16 N2 C3 -84.39(18) . . . . ?
C17 C16 N2 Zn1 86.84(16) . . . . ?
C17 C18 C19 C20 2.5(3) . . . . ?
C18 C17 C22 C23 -53.5(2) . . . . ?
C18 C17 C22 C24 69.68(18) . . . . ?
C18 C19 C20 C21 -1.6(3) . . . . ?
C19 C20 C21 C16 -1.7(2) . . . . ?
C19 C20 C21 C25 179.07(16) . . . . ?
C20 C21 C25 C26 -30.9(2) . . . . ?
C20 C21 C25 C27 93.68(19) . . . . ?
C21 C16 C17 C18 -3.3(2) . . . . ?
C21 C16 C17 C22 174.26(14) . . . . ?
C21 C16 N2 C3 97.13(17) . . . . ?
C21 C16 N2 Zn1 -91.64(15) . . . . ?
C22 C17 C18 C19 -177.69(16) . . . . ?
C28 C1 C2 C3 169.75(16) . . . . ?
C28 C1 N1 C4 -12.1(2) . . . . ?
C28 C1 N1 Zn1 163.23(12) . . . . ?
C29 C3 N2 C16 6.2(2) . . . . ?
C29 C3 N2 Zn1 -165.54(11) . . . . ?
C30 O1 Zn1 N1 -136.0(7) . . . . ?
C30 O1 Zn1 N2 -26.4(8) . . . . ?
C30 O1 Zn1 N3 108.4(9) . . . 3_666 ?
C31 C32 C33 C34 -1.2(8) . . . . ?
C31A C32A C33A C34A 20(8) . . . . ?
C32 C31 N3 C30 -2(2) . . . . ?
C32 C31 N3 Zn1 176.1(6) . . . 3_666 ?
C32 C33 C34 C30 3.6(13) . . . . ?
C32A C31A N3A C30A 10(16) . . . . ?
C32A C31A N3A Zn1 178(5) . . . 3_666 ?
C32A C33A C34A C30A -28(10) . . . . ?
C34 C30 N3 C31 5(2) . . . . ?
C34 C30 N3 Zn1 -173.9(10) . . . 3_666 ?
C34 C30 O1 Zn1 79.0(11) . . . . ?
C34A C30A N3A C31A -20(16) . . . . ?
C34A C30A N3A Zn1 173(7) . . . 3_666 ?
N1 C1 C2 C3 -10.4(3) . . . . ?
N1 C4 C5 C6 -178.31(13) . . . . ?
N1 C4 C5 C10 1.0(2) . . . . ?
N1 C4 C9 C8 178.57(14) . . . . ?
N1 C4 C9 C13 1.4(2) . . . . ?
N2 C16 C17 C18 178.28(14) . . . . ?
N2 C16 C17 C22 -4.2(2) . . . . ?
N2 C16 C21 C20 -177.37(14) . . . . ?
N2 C16 C21 C25 1.8(2) . . . . ?
N3 C30 C34 C33 -5.4(17) . . . . ?
N3 C30 O1 Zn1 -104.1(11) . . . . ?
N3 C31 C32 C33 0.6(11) . . . . ?
N3A C30A C34A C33A 26(12) . . . . ?
N3A C31A C32A C33A -9(10) . . . . ?
O1 C30 C34 C33 171.5(8) . . . . ?
O1 C30 N3 C31 -172.4(11) . . . . ?
O1 C30 N3 Zn1 9.1(17) . . . 3_666 ?
O1A C30A C34A C33A -159(5) . . . . ?
O1A C30A N3A C31A 165(8) . . . . ?
O1A C30A N3A Zn1 -2(13) . . . 3_666 ?
