# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_db39b_reprocess_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2285019'
loop_
_audit_author_name
_audit_author_address
'Marina Uzelac'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2023-07-27 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;
_audit_creation_date             2022-06-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H47 N3 O Zn'
_chemical_formula_sum            'C35 H47 N3 O Zn'
_chemical_formula_weight         591.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn1 N3 O1 C35 H47'
_chemical_oxdiff_usercomment     '120 K'
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'
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'

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

_cell_length_a                   12.3962(3)
_cell_length_b                   16.5432(4)
_cell_length_c                   17.1649(4)
_cell_angle_alpha                78.352(2)
_cell_angle_beta                 83.508(2)
_cell_angle_gamma                70.096(2)
_cell_volume                     3237.86(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16680
_cell_measurement_temperature    120.0(5)
_cell_measurement_theta_max      25.2800
_cell_measurement_theta_min      3.9140
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79920
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_recrystallization_method 
'Crystallised from hexanes by cooling to -27 C.'
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.073
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1119
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19098
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.375
_diffrn_reflns_theta_min         3.272
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  -2.00   1.00   20.00    --  -15.82 126.00   2.00   68
  2  ω    -81.00 -14.00   1.00   20.00    --  -15.82 145.00 170.00   67
  3  ω     14.00  83.00   1.00   20.00    --   17.54-145.00 117.00   69
  4  ω      2.00  72.00   1.00   20.00    --   17.54-126.00 -74.00   70
  5  ω     39.00  90.00   1.00   20.00    --   17.54 178.00  60.00   51
  6  ω     -9.00  39.00   1.00   20.00    --   17.54  77.00 150.00   48
  7  ω    -12.00  89.00   1.00   20.00    --   17.54  19.00 -60.00  101
  8  ω     -9.00  39.00   1.00   20.00    --   17.54  77.00   0.00   48
  9  ω    -12.00  89.00   1.00   20.00    --   17.54  19.00-150.00  101
 10  ω      1.00  85.00   1.00   20.00    --   17.54  57.00  90.00   84
 11  ω    -39.00  11.00   1.00   20.00    --  -15.82 -77.00 -30.00   50
 12  ω     -1.00  87.00   1.00   20.00    --   17.54  38.00 -30.00   88
 13  ω      1.00  85.00   1.00   20.00    --   17.54  57.00  30.00   84
 14  ω     -9.00  39.00   1.00   20.00    --   17.54  77.00-120.00   48
 15  ω    -20.00  56.00   1.00   20.00    --   17.54 -99.00   0.00   76
 16  ω    -50.00  34.00   1.00   20.00    --   17.54 -57.00-120.00   84
 17  ω    -20.00  56.00   1.00   20.00    --   17.54 -99.00-150.00   76
 18  ω    -50.00  34.00   1.00   20.00    --   17.54 -57.00 150.00   84
 19  ω    -20.00  22.00   1.00   20.00    --   17.54 -99.00  30.00   42
 20  ω    -20.00  56.00   1.00   20.00    --   17.54 -99.00 150.00   76
;
_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      0.0335975000
_diffrn_orient_matrix_UB_12      -0.0147033000
_diffrn_orient_matrix_UB_13      0.0340613000
_diffrn_orient_matrix_UB_21      0.0506952000
_diffrn_orient_matrix_UB_22      -0.0114476000
_diffrn_orient_matrix_UB_23      -0.0248064000
_diffrn_orient_matrix_UB_31      0.0036173000
_diffrn_orient_matrix_UB_32      0.0423994000
_diffrn_orient_matrix_UB_33      -0.0029560000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11599
_reflns_number_total             19098
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         19098
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      0.915
_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)+(0.0459P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1010
_refine_special_details          
;
Atoms C28 and C29 are suggested to be disordered over two positions. All attempts of modelling this disorder resulted in NPD atoms.

Minor non-merohedral twinning was handled with CrysAlisPro and refined twin scale factor 0.1264(4).

;


_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8736
 0.1264
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 C27, C28, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C12, C13, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C27 \\sim C28 \\sim C29: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
C12 \\sim C13 \\sim C14: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C47(H47), C50(H50), C59(H59), C62(H62)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31),
 C32(H32), C33(H33), C37(H37), C43(H43), C44(H44), C45(H45), C55(H55), C56(H56),
  C57(H57), C67(H67), C68(H68), C69(H69)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C35(H35A,H35B,H35C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0574(3) 0.9702(2) 0.8104(2) 0.0190(8) Uani 1 1 d . . . . .
C2 C 0.1159(3) 0.9315(2) 0.8809(2) 0.0238(9) Uani 1 1 d . . . . .
H2 H 0.083557 0.958149 0.924698 0.029 Uiso 1 1 calc R U . . .
C3 C 0.2149(4) 0.8593(2) 0.8956(2) 0.0236(9) Uani 1 1 d . . . . .
C4 C -0.0594(3) 1.0390(2) 0.8170(2) 0.0265(9) Uani 1 1 d . . . . .
H4A H -0.057477 1.093798 0.786087 0.040 Uiso 1 1 calc R U . . .
H4B H -0.078438 1.045155 0.871801 0.040 Uiso 1 1 calc R U . . .
H4C H -0.116205 1.021660 0.797465 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2426(4) 0.8241(3) 0.9823(2) 0.0404(12) Uani 1 1 d . . . . .
H5A H 0.212082 0.777312 1.001984 0.061 Uiso 1 1 calc R U . . .
H5B H 0.208861 0.869933 1.012932 0.061 Uiso 1 1 calc R U . . .
H5C H 0.324384 0.802822 0.986815 0.061 Uiso 1 1 calc R U . . .
C6 C 0.0222(3) 0.9865(2) 0.6739(2) 0.0211(9) Uani 1 1 d . . . . .
C7 C -0.0446(3) 0.9391(2) 0.6567(2) 0.0238(9) Uani 1 1 d . . . . .
C8 C -0.1181(3) 0.9778(3) 0.5946(2) 0.0295(10) Uani 1 1 d . . . . .
H8 H -0.164989 0.948789 0.582921 0.035 Uiso 1 1 calc R U . . .
C9 C -0.1235(3) 1.0580(3) 0.5496(2) 0.0316(10) Uani 1 1 d . . . . .
H9 H -0.174229 1.082875 0.508721 0.038 Uiso 1 1 calc R U . . .
C10 C -0.0531(3) 1.1010(2) 0.5658(2) 0.0279(10) Uani 1 1 d . . . . .
H10 H -0.055282 1.154296 0.534285 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0206(3) 1.0668(2) 0.6279(2) 0.0224(9) Uani 1 1 d . . . . .
C12 C -0.0350(3) 0.8483(2) 0.7029(2) 0.0303(10) Uani 1 1 d . U . . .
H12 H 0.045611 0.819919 0.716175 0.036 Uiso 1 1 calc R U . . .
C13 C -0.1051(5) 0.8490(3) 0.7812(3) 0.0677(16) Uani 1 1 d . U . . .
H13A H -0.184421 0.880766 0.771425 0.101 Uiso 1 1 calc R U . . .
H13B H -0.077863 0.876442 0.815353 0.101 Uiso 1 1 calc R U . . .
H13C H -0.097343 0.790038 0.806377 0.101 Uiso 1 1 calc R U . . .
C14 C -0.0634(5) 0.7904(3) 0.6563(3) 0.0647(16) Uani 1 1 d . U . . .
H14A H -0.050905 0.733512 0.688194 0.097 Uiso 1 1 calc R U . . .
H14B H -0.014901 0.785617 0.608593 0.097 Uiso 1 1 calc R U . . .
H14C H -0.142344 0.815367 0.642644 0.097 Uiso 1 1 calc R U . . .
C15 C 0.0992(3) 1.1147(2) 0.6435(2) 0.0292(10) Uani 1 1 d . . . . .
H15 H 0.133861 1.085840 0.694676 0.035 Uiso 1 1 calc R U . . .
C16 C 0.1964(3) 1.1078(2) 0.5791(2) 0.0386(11) Uani 1 1 d . . . . .
H16A H 0.164910 1.138387 0.528679 0.058 Uiso 1 1 calc R U . . .
H16B H 0.235675 1.047471 0.575843 0.058 Uiso 1 1 calc R U . . .
H16C H 0.249443 1.133197 0.592299 0.058 Uiso 1 1 calc R U . . .
C17 C 0.0373(4) 1.2112(2) 0.6482(2) 0.0374(11) Uani 1 1 d . . . . .
H17A H 0.088509 1.234613 0.667043 0.056 Uiso 1 1 calc R U . . .
H17B H -0.028865 1.216511 0.684201 0.056 Uiso 1 1 calc R U . . .
H17C H 0.013643 1.242893 0.596256 0.056 Uiso 1 1 calc R U . . .
C18 C 0.3675(3) 0.7359(2) 0.86282(19) 0.0205(9) Uani 1 1 d . . . . .
C19 C 0.3356(3) 0.6598(2) 0.8842(2) 0.0204(9) Uani 1 1 d . . . . .
C20 C 0.4205(3) 0.5809(2) 0.9060(2) 0.0253(9) Uani 1 1 d . . . . .
H20 H 0.400658 0.530234 0.919503 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5331(3) 0.5751(2) 0.9081(2) 0.0270(9) Uani 1 1 d . . . . .
H21 H 0.588092 0.521448 0.924968 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5644(3) 0.6490(2) 0.8852(2) 0.0270(9) Uani 1 1 d . . . . .
H22 H 0.641185 0.644728 0.885404 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4825(3) 0.7302(2) 0.8619(2) 0.0253(9) Uani 1 1 d . . . . .
C24 C 0.2131(3) 0.6626(2) 0.8788(2) 0.0243(9) Uani 1 1 d . . . . .
H24 H 0.163968 0.723931 0.872199 0.029 Uiso 1 1 calc R U . . .
C25 C 0.1692(4) 0.6131(3) 0.9548(2) 0.0388(11) Uani 1 1 d . . . . .
H25A H 0.089504 0.621181 0.950696 0.058 Uiso 1 1 calc R U . . .
H25B H 0.178271 0.635311 1.000295 0.058 Uiso 1 1 calc R U . . .
H25C H 0.212610 0.552041 0.960590 0.058 Uiso 1 1 calc R U . . .
C26 C 0.2013(3) 0.6262(2) 0.8064(2) 0.0319(10) Uani 1 1 d . . . . .
H26A H 0.245425 0.565289 0.812787 0.048 Uiso 1 1 calc R U . . .
H26B H 0.229011 0.657010 0.759235 0.048 Uiso 1 1 calc R U . . .
H26C H 0.121952 0.633575 0.801539 0.048 Uiso 1 1 calc R U . . .
C27 C 0.5212(4) 0.8099(3) 0.8363(3) 0.0536(14) Uani 1 1 d . U . . .
H27 H 0.460158 0.854959 0.805169 0.064 Uiso 1 1 calc R U . . .
C28 C 0.5353(6) 0.8473(3) 0.9074(4) 0.105(2) Uani 1 1 d . U . . .
H28A H 0.464055 0.861907 0.938387 0.157 Uiso 1 1 calc R U . . .
H28B H 0.556558 0.898770 0.888775 0.157 Uiso 1 1 calc R U . . .
H28C H 0.594119 0.804608 0.939786 0.157 Uiso 1 1 calc R U . . .
C29 C 0.6294(4) 0.7915(4) 0.7821(4) 0.109(2) Uani 1 1 d . U . . .
H29A H 0.692849 0.750903 0.811817 0.163 Uiso 1 1 calc R U . . .
H29B H 0.645379 0.844967 0.761732 0.163 Uiso 1 1 calc R U . . .
H29C H 0.618439 0.767081 0.738656 0.163 Uiso 1 1 calc R U . . .
C30 C 0.3468(3) 0.8094(2) 0.6068(2) 0.0239(9) Uani 1 1 d . . . . .
C31 C 0.4073(4) 0.7831(2) 0.5364(2) 0.0313(10) Uani 1 1 d . . . . .
H31 H 0.390150 0.743382 0.512669 0.038 Uiso 1 1 calc R U . . .
C32 C 0.4911(4) 0.8171(3) 0.5042(2) 0.0373(11) Uani 1 1 d . . . . .
H32 H 0.532025 0.800388 0.457957 0.045 Uiso 1 1 calc R U . . .
C33 C 0.5164(4) 0.8766(3) 0.5397(2) 0.0358(11) Uani 1 1 d . . . . .
H33 H 0.574779 0.898800 0.517812 0.043 Uiso 1 1 calc R U . . .
C34 C 0.4552(3) 0.9022(2) 0.6067(2) 0.0270(9) Uani 1 1 d . . . . .
C35 C 0.4752(4) 0.9682(3) 0.6469(2) 0.0391(11) Uani 1 1 d . . . . .
H35A H 0.417641 1.023913 0.632267 0.059 Uiso 1 1 calc R U . . .
H35B H 0.549836 0.972737 0.630454 0.059 Uiso 1 1 calc R U . . .
H35C H 0.470862 0.950010 0.703584 0.059 Uiso 1 1 calc R U . . .
N1 N 0.0962(2) 0.94852(17) 0.74008(16) 0.0190(7) Uani 1 1 d . . . . .
N2 N 0.2809(3) 0.81847(18) 0.83902(16) 0.0191(7) Uani 1 1 d . . . . .
N3 N 0.3719(3) 0.86898(18) 0.63970(16) 0.0212(7) Uani 1 1 d . . . . .
O1 O 0.2664(2) 0.78216(15) 0.64598(14) 0.0253(6) Uani 1 1 d . . . . .
Zn1 Zn 0.24605(4) 0.86083(3) 0.72752(2) 0.02033(12) Uani 1 1 d . . . . .
C36 C 0.2515(3) 0.3519(2) 0.9023(2) 0.0174(8) Uani 1 1 d . . . . .
C37 C 0.3558(3) 0.3653(2) 0.9051(2) 0.0175(8) Uani 1 1 d . . . . .
H37 H 0.368171 0.378733 0.952681 0.021 Uiso 1 1 calc R U . . .
C38 C 0.4454(3) 0.3615(2) 0.8462(2) 0.0167(8) Uani 1 1 d . . . . .
C39 C 0.1827(3) 0.3449(2) 0.9807(2) 0.0249(9) Uani 1 1 d . . . . .
H39A H 0.102598 0.374387 0.971869 0.037 Uiso 1 1 calc R U . . .
H39B H 0.207192 0.371431 1.017172 0.037 Uiso 1 1 calc R U . . .
H39C H 0.194819 0.284521 1.002584 0.037 Uiso 1 1 calc R U . . .
C40 C 0.5565(3) 0.3658(2) 0.8713(2) 0.0223(9) Uani 1 1 d . . . . .
H40A H 0.618884 0.315304 0.860466 0.033 Uiso 1 1 calc R U . . .
H40B H 0.550480 0.367398 0.927256 0.033 Uiso 1 1 calc R U . . .
H40C H 0.570420 0.417561 0.842028 0.033 Uiso 1 1 calc R U . . .
C41 C 0.1134(3) 0.3122(2) 0.84480(19) 0.0192(8) Uani 1 1 d . . . . .
C42 C 0.0063(3) 0.3711(2) 0.8230(2) 0.0194(8) Uani 1 1 d . . . . .
C43 C -0.0852(3) 0.3394(3) 0.8270(2) 0.0260(9) Uani 1 1 d . . . . .
H43 H -0.157055 0.377901 0.812040 0.031 Uiso 1 1 calc R U . . .
C44 C -0.0713(3) 0.2523(3) 0.8526(2) 0.0306(10) Uani 1 1 d . . . . .
H44 H -0.133299 0.232092 0.855271 0.037 Uiso 1 1 calc R U . . .
C45 C 0.0350(4) 0.1953(3) 0.8742(2) 0.0313(10) Uani 1 1 d . . . . .
H45 H 0.043562 0.136621 0.891783 0.038 Uiso 1 1 calc R U . . .
C46 C 0.1299(3) 0.2221(2) 0.8709(2) 0.0257(9) Uani 1 1 d . . . . .
C47 C -0.0135(3) 0.4678(2) 0.7958(2) 0.0253(9) Uani 1 1 d . . . . .
H47 H 0.062008 0.475352 0.783219 0.030 Uiso 1 1 calc R U . . .
C48 C -0.0724(4) 0.5198(3) 0.8612(2) 0.0485(13) Uani 1 1 d . . . . .
H48A H -0.082243 0.580489 0.842300 0.073 Uiso 1 1 calc R U . . .
H48B H -0.026069 0.499154 0.906852 0.073 Uiso 1 1 calc R U . . .
H48C H -0.146135 0.512654 0.875648 0.073 Uiso 1 1 calc R U . . .
C49 C -0.0815(4) 0.5053(3) 0.7211(3) 0.0483(13) Uani 1 1 d . . . . .
H49A H -0.157668 0.501973 0.732387 0.072 Uiso 1 1 calc R U . . .
H49B H -0.044101 0.472538 0.679784 0.072 Uiso 1 1 calc R U . . .
H49C H -0.085839 0.565249 0.703838 0.072 Uiso 1 1 calc R U . . .
C50 C 0.2470(3) 0.1555(2) 0.8906(2) 0.0300(10) Uani 1 1 d . . . . .
H50 H 0.299162 0.187517 0.894266 0.036 Uiso 1 1 calc R U . . .
C51 C 0.2953(4) 0.1019(2) 0.8242(2) 0.0384(11) Uani 1 1 d . . . . .
H51A H 0.371989 0.063917 0.835659 0.058 Uiso 1 1 calc R U . . .
H51B H 0.296686 0.140441 0.774460 0.058 Uiso 1 1 calc R U . . .
H51C H 0.247752 0.067577 0.820940 0.058 Uiso 1 1 calc R U . . .
C52 C 0.2447(4) 0.0949(3) 0.9705(2) 0.0448(12) Uani 1 1 d . . . . .
H52A H 0.202017 0.057272 0.966460 0.067 Uiso 1 1 calc R U . . .
H52B H 0.208701 0.129222 1.011015 0.067 Uiso 1 1 calc R U . . .
H52C H 0.321812 0.060232 0.984168 0.067 Uiso 1 1 calc R U . . .
C53 C 0.5392(3) 0.3395(2) 0.7198(2) 0.0198(9) Uani 1 1 d . . . . .
C54 C 0.5693(3) 0.4105(2) 0.6750(2) 0.0261(9) Uani 1 1 d . . . . .
C55 C 0.6643(3) 0.3940(3) 0.6231(2) 0.0355(11) Uani 1 1 d . . . . .
H55 H 0.684725 0.440441 0.592858 0.043 Uiso 1 1 calc R U . . .
C56 C 0.7298(3) 0.3095(3) 0.6155(2) 0.0395(11) Uani 1 1 d . . . . .
H56 H 0.794544 0.299397 0.580885 0.047 Uiso 1 1 calc R U . . .
C57 C 0.6995(4) 0.2405(3) 0.6588(2) 0.0359(11) Uani 1 1 d . . . . .
H57 H 0.744355 0.183946 0.653025 0.043 Uiso 1 1 calc R U . . .
C58 C 0.6037(3) 0.2529(2) 0.7109(2) 0.0237(9) Uani 1 1 d . . . . .
C59 C 0.4963(4) 0.5049(3) 0.6786(2) 0.0359(11) Uani 1 1 d . . . . .
H59 H 0.437480 0.504462 0.721735 0.043 Uiso 1 1 calc R U . . .
C60 C 0.5665(4) 0.5593(3) 0.6959(2) 0.0466(12) Uani 1 1 d . . . . .
H60A H 0.611632 0.528700 0.741253 0.070 Uiso 1 1 calc R U . . .
H60B H 0.515422 0.614595 0.706795 0.070 Uiso 1 1 calc R U . . .
H60C H 0.616433 0.568536 0.650460 0.070 Uiso 1 1 calc R U . . .
C61 C 0.4359(4) 0.5477(3) 0.6015(3) 0.0510(13) Uani 1 1 d . . . . .
H61A H 0.491377 0.555488 0.559407 0.076 Uiso 1 1 calc R U . . .
H61B H 0.380958 0.603432 0.607635 0.076 Uiso 1 1 calc R U . . .
H61C H 0.397105 0.511138 0.588553 0.076 Uiso 1 1 calc R U . . .
C62 C 0.5687(3) 0.1764(2) 0.7564(2) 0.0264(9) Uani 1 1 d . . . . .
H62 H 0.484542 0.195253 0.758430 0.032 Uiso 1 1 calc R U . . .
C63 C 0.6119(4) 0.0962(2) 0.7161(2) 0.0428(12) Uani 1 1 d . . . . .
H63A H 0.694028 0.072478 0.717491 0.064 Uiso 1 1 calc R U . . .
H63B H 0.590021 0.112629 0.661766 0.064 Uiso 1 1 calc R U . . .
H63C H 0.578715 0.053060 0.743677 0.064 Uiso 1 1 calc R U . . .
C64 C 0.6054(4) 0.1487(2) 0.8424(2) 0.0377(11) Uani 1 1 d . . . . .
H64A H 0.584345 0.098351 0.866995 0.057 Uiso 1 1 calc R U . . .
H64B H 0.567753 0.195669 0.871203 0.057 Uiso 1 1 calc R U . . .
H64C H 0.687076 0.134760 0.843010 0.057 Uiso 1 1 calc R U . . .
C65 C 0.2556(3) 0.3390(2) 0.6031(2) 0.0226(9) Uani 1 1 d . . . . .
C66 C 0.1711(3) 0.4924(2) 0.5799(2) 0.0250(9) Uani 1 1 d . . . . .
C67 C 0.1456(3) 0.4912(3) 0.5046(2) 0.0333(10) Uani 1 1 d . . . . .
H67 H 0.108375 0.542996 0.471369 0.040 Uiso 1 1 calc R U . . .
C68 C 0.1760(3) 0.4116(3) 0.4785(2) 0.0340(11) Uani 1 1 d . . . . .
H68 H 0.158483 0.410503 0.427547 0.041 Uiso 1 1 calc R U . . .
C69 C 0.2309(3) 0.3353(3) 0.5264(2) 0.0278(9) Uani 1 1 d . . . . .
H69 H 0.251409 0.282290 0.508693 0.033 Uiso 1 1 calc R U . . .
C70 C 0.1404(4) 0.5753(2) 0.6123(2) 0.0389(11) Uani 1 1 d . . . . .
H70A H 0.147012 0.561854 0.668974 0.058 Uiso 1 1 calc R U . . .
H70B H 0.062906 0.610503 0.600048 0.058 Uiso 1 1 calc R U . . .
H70C H 0.191670 0.606804 0.588563 0.058 Uiso 1 1 calc R U . . .
N4 N 0.2116(2) 0.34145(17) 0.83728(16) 0.0169(7) Uani 1 1 d . . . . .
N5 N 0.4384(2) 0.35372(17) 0.77220(16) 0.0163(7) Uani 1 1 d . . . . .
N6 N 0.2258(2) 0.41686(19) 0.62812(16) 0.0194(7) Uani 1 1 d . . . . .
O2 O 0.3075(2) 0.27217(15) 0.65556(13) 0.0226(6) Uani 1 1 d . . . . .
Zn2 Zn 0.29733(4) 0.35034(3) 0.73582(2) 0.01946(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.404(5) . ?
C1 C4 1.516(5) . ?
C1 N1 1.320(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(5) . ?
C3 C5 1.516(5) . ?
C3 N2 1.333(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.407(5) . ?
C6 C11 1.396(5) . ?
C6 N1 1.442(4) . ?
C7 C8 1.386(5) . ?
C7 C12 1.523(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(5) . ?
C11 C15 1.523(5) . ?
C12 H12 0.9800 . ?
C12 C13 1.515(6) . ?
C12 C14 1.510(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.531(5) . ?
C15 C17 1.532(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.412(5) . ?
C18 C23 1.395(5) . ?
C18 N2 1.436(4) . ?
C19 C20 1.382(5) . ?
C19 C24 1.516(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.370(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(5) . ?
C23 C27 1.521(5) . ?
C24 H24 0.9800 . ?
C24 C25 1.542(5) . ?
C24 C26 1.528(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.526(7) . ?
C27 C29 1.520(7) . ?
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 C31 1.413(5) . ?
C30 N3 1.365(4) . ?
C30 O1 1.296(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.358(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.391(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.363(5) . ?
C34 C35 1.501(5) . ?
C34 N3 1.348(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
N1 Zn1 1.950(3) . ?
N2 Zn1 1.944(3) . ?
N3 Zn1 2.062(3) . ?
O1 Zn1 2.037(2) . ?
C36 C37 1.392(5) . ?
C36 C39 1.515(5) . ?
C36 N4 1.335(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.408(5) . ?
C38 C40 1.517(4) . ?
C38 N5 1.317(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.392(5) . ?
C41 C46 1.416(5) . ?
C41 N4 1.439(4) . ?
C42 C43 1.391(5) . ?
C42 C47 1.516(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.376(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.373(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.383(5) . ?
C46 C50 1.518(5) . ?
C47 H47 0.9800 . ?
C47 C48 1.520(5) . ?
C47 C49 1.519(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50 0.9800 . ?
C50 C51 1.527(5) . ?
C50 C52 1.530(5) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.408(5) . ?
C53 C58 1.413(5) . ?
C53 N5 1.434(4) . ?
C54 C55 1.377(5) . ?
C54 C59 1.524(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.381(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.373(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.385(5) . ?
C58 C62 1.517(5) . ?
C59 H59 0.9800 . ?
C59 C60 1.534(5) . ?
C59 C61 1.516(5) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62 0.9800 . ?
C62 C63 1.526(5) . ?
C62 C64 1.527(5) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C69 1.404(5) . ?
C65 N6 1.357(4) . ?
C65 O2 1.301(4) . ?
C66 C67 1.369(5) . ?
C66 C70 1.497(5) . ?
C66 N6 1.356(4) . ?
C67 H67 0.9300 . ?
C67 C68 1.393(5) . ?
C68 H68 0.9300 . ?
C68 C69 1.361(5) . ?
C69 H69 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
N4 Zn2 1.942(3) . ?
N5 Zn2 1.943(3) . ?
N6 Zn2 2.074(3) . ?
O2 Zn2 2.038(2) . ?

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 C4 117.1(3) . . ?
N1 C1 C2 124.2(3) . . ?
N1 C1 C4 118.7(3) . . ?
C1 C2 H2 115.0 . . ?
C3 C2 C1 130.1(3) . . ?
C3 C2 H2 115.0 . . ?
C2 C3 C5 116.3(4) . . ?
N2 C3 C2 123.9(3) . . ?
N2 C3 C5 119.7(4) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 117.9(3) . . ?
C11 C6 C7 122.0(3) . . ?
C11 C6 N1 120.1(3) . . ?
C6 C7 C12 121.6(3) . . ?
C8 C7 C6 117.2(3) . . ?
C8 C7 C12 121.2(3) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 121.9(4) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.5(4) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C15 121.6(3) . . ?
C10 C11 C6 117.8(3) . . ?
C10 C11 C15 120.5(3) . . ?
C7 C12 H12 106.5 . . ?
C13 C12 C7 113.7(3) . . ?
C13 C12 H12 106.5 . . ?
C14 C12 C7 114.4(3) . . ?
C14 C12 H12 106.5 . . ?
C14 C12 C13 108.7(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.8 . . ?
C11 C15 C16 110.2(3) . . ?
C11 C15 C17 114.0(3) . . ?
C16 C15 H15 107.8 . . ?
C16 C15 C17 109.0(3) . . ?
C17 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 119.2(3) . . ?
C23 C18 C19 120.3(3) . . ?
C23 C18 N2 120.5(3) . . ?
C18 C19 C24 121.6(3) . . ?
C20 C19 C18 118.3(3) . . ?
C20 C19 C24 120.0(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(3) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(4) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C27 122.0(3) . . ?
C22 C23 C18 119.0(3) . . ?
C22 C23 C27 119.0(4) . . ?
C19 C24 H24 107.8 . . ?
C19 C24 C25 112.4(3) . . ?
C19 C24 C26 111.1(3) . . ?
C25 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C26 C24 C25 109.7(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.0 . . ?
C23 C27 C28 112.0(4) . . ?
C28 C27 H27 107.0 . . ?
C29 C27 C23 112.0(4) . . ?
C29 C27 H27 107.0 . . ?
C29 C27 C28 111.5(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C31 119.7(4) . . ?
O1 C30 C31 126.5(3) . . ?
O1 C30 N3 113.8(3) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.5(4) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C35 122.8(4) . . ?
N3 C34 C33 120.5(4) . . ?
N3 C34 C35 116.8(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1 N1 C6 118.7(3) . . ?
C1 N1 Zn1 120.7(2) . . ?
C6 N1 Zn1 120.5(2) . . ?
C3 N2 C18 118.3(3) . . ?
C3 N2 Zn1 120.7(3) . . ?
C18 N2 Zn1 120.4(2) . . ?
C30 N3 Zn1 88.6(2) . . ?
C34 N3 C30 120.9(3) . . ?
C34 N3 Zn1 150.5(3) . . ?
C30 O1 Zn1 91.7(2) . . ?
N1 Zn1 N3 127.05(11) . . ?
N1 Zn1 O1 118.19(11) . . ?
N2 Zn1 N1 99.27(12) . . ?
N2 Zn1 N3 122.08(12) . . ?
N2 Zn1 O1 124.24(11) . . ?
O1 Zn1 N3 65.89(11) . . ?
C37 C36 C39 116.1(3) . . ?
N4 C36 C37 124.9(3) . . ?
N4 C36 C39 118.9(3) . . ?
C36 C37 H37 115.4 . . ?
C36 C37 C38 129.3(3) . . ?
C38 C37 H37 115.4 . . ?
C37 C38 C40 116.8(3) . . ?
N5 C38 C37 124.2(3) . . ?
N5 C38 C40 119.0(3) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 121.3(3) . . ?
C42 C41 N4 120.2(3) . . ?
C46 C41 N4 118.5(3) . . ?
C41 C42 C47 122.1(3) . . ?
C43 C42 C41 118.4(3) . . ?
C43 C42 C47 119.5(3) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.3(4) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.3(4) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 118.8 . . ?
C44 C45 C46 122.4(4) . . ?
C46 C45 H45 118.8 . . ?
C41 C46 C50 122.6(3) . . ?
C45 C46 C41 117.2(4) . . ?
C45 C46 C50 120.1(3) . . ?
C42 C47 H47 107.5 . . ?
C42 C47 C48 111.7(3) . . ?
C42 C47 C49 112.9(3) . . ?
C48 C47 H47 107.5 . . ?
C49 C47 H47 107.5 . . ?
C49 C47 C48 109.6(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50 107.6 . . ?
C46 C50 C51 111.0(3) . . ?
C46 C50 C52 112.6(3) . . ?
C51 C50 H50 107.6 . . ?
C51 C50 C52 110.2(3) . . ?
C52 C50 H50 107.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 120.8(3) . . ?
C54 C53 N5 120.6(3) . . ?
C58 C53 N5 118.5(3) . . ?
C53 C54 C59 122.1(3) . . ?
C55 C54 C53 118.7(4) . . ?
C55 C54 C59 119.1(3) . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 121.0(4) . . ?
C56 C55 H55 119.5 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.1(4) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 119.2 . . ?
C56 C57 C58 121.7(4) . . ?
C58 C57 H57 119.2 . . ?
C53 C58 C62 121.0(3) . . ?
C57 C58 C53 117.7(3) . . ?
C57 C58 C62 121.3(3) . . ?
C54 C59 H59 108.0 . . ?
C54 C59 C60 112.7(3) . . ?
C60 C59 H59 108.0 . . ?
C61 C59 C54 110.4(3) . . ?
C61 C59 H59 108.0 . . ?
C61 C59 C60 109.6(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62 107.0 . . ?
C58 C62 C63 113.4(3) . . ?
C58 C62 C64 113.5(3) . . ?
C63 C62 H62 107.0 . . ?
C63 C62 C64 108.4(3) . . ?
C64 C62 H62 107.0 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N6 C65 C69 120.4(3) . . ?
O2 C65 C69 125.4(3) . . ?
O2 C65 N6 114.2(3) . . ?
C67 C66 C70 122.2(4) . . ?
N6 C66 C67 120.3(3) . . ?
N6 C66 C70 117.5(3) . . ?
C66 C67 H67 120.4 . . ?
C66 C67 C68 119.2(4) . . ?
C68 C67 H67 120.4 . . ?
C67 C68 H68 119.4 . . ?
C69 C68 C67 121.1(4) . . ?
C69 C68 H68 119.4 . . ?
C65 C69 H69 120.9 . . ?
C68 C69 C65 118.1(4) . . ?
C68 C69 H69 120.9 . . ?
C66 C70 H70A 109.5 . . ?
C66 C70 H70B 109.5 . . ?
C66 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C36 N4 C41 119.5(3) . . ?
C36 N4 Zn2 120.0(2) . . ?
C41 N4 Zn2 120.0(2) . . ?
C38 N5 C53 119.4(3) . . ?
C38 N5 Zn2 121.0(2) . . ?
C53 N5 Zn2 119.3(2) . . ?
C65 N6 Zn2 88.5(2) . . ?
C66 N6 C65 120.9(3) . . ?
C66 N6 Zn2 150.6(3) . . ?
C65 O2 Zn2 91.6(2) . . ?
N4 Zn2 N5 99.41(12) . . ?
N4 Zn2 N6 124.89(11) . . ?
N4 Zn2 O2 122.14(11) . . ?
N5 Zn2 N6 125.07(11) . . ?
N5 Zn2 O2 119.01(11) . . ?
O2 Zn2 N6 65.73(10) . . ?

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 C5 -168.7(3) . . . . ?
C1 C2 C3 N2 7.9(6) . . . . ?
C2 C1 N1 C6 173.3(3) . . . . ?
C2 C1 N1 Zn1 -2.5(5) . . . . ?
C2 C3 N2 C18 -168.6(3) . . . . ?
C2 C3 N2 Zn1 2.5(5) . . . . ?
C4 C1 C2 C3 169.9(4) . . . . ?
C4 C1 N1 C6 -4.5(5) . . . . ?
C4 C1 N1 Zn1 179.7(2) . . . . ?
C5 C3 N2 C18 7.9(5) . . . . ?
C5 C3 N2 Zn1 179.0(3) . . . . ?
C6 C7 C8 C9 1.9(5) . . . . ?
C6 C7 C12 C13 82.6(5) . . . . ?
C6 C7 C12 C14 -151.7(4) . . . . ?
C6 C11 C15 C16 106.0(4) . . . . ?
C6 C11 C15 C17 -131.1(4) . . . . ?
C7 C6 C11 C10 2.6(5) . . . . ?
C7 C6 C11 C15 -175.8(3) . . . . ?
C7 C6 N1 C1 -94.2(4) . . . . ?
C7 C6 N1 Zn1 81.6(4) . . . . ?
C7 C8 C9 C10 0.8(6) . . . . ?
C8 C7 C12 C13 -98.9(4) . . . . ?
C8 C7 C12 C14 26.8(5) . . . . ?
C8 C9 C10 C11 -2.0(6) . . . . ?
C9 C10 C11 C6 0.3(5) . . . . ?
C9 C10 C11 C15 178.7(3) . . . . ?
C10 C11 C15 C16 -72.3(4) . . . . ?
C10 C11 C15 C17 50.5(5) . . . . ?
C11 C6 C7 C8 -3.7(5) . . . . ?
C11 C6 C7 C12 174.9(3) . . . . ?
C11 C6 N1 C1 87.3(4) . . . . ?
C11 C6 N1 Zn1 -96.9(3) . . . . ?
C12 C7 C8 C9 -176.7(3) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C18 C19 C24 C25 -132.6(3) . . . . ?
C18 C19 C24 C26 104.1(4) . . . . ?
C18 C23 C27 C28 97.3(5) . . . . ?
C18 C23 C27 C29 -136.6(4) . . . . ?
C19 C18 C23 C22 -2.4(5) . . . . ?
C19 C18 C23 C27 177.7(4) . . . . ?
C19 C18 N2 C3 80.0(4) . . . . ?
C19 C18 N2 Zn1 -91.1(3) . . . . ?
C19 C20 C21 C22 -2.5(5) . . . . ?
C20 C19 C24 C25 51.3(4) . . . . ?
C20 C19 C24 C26 -72.0(4) . . . . ?
C20 C21 C22 C23 1.7(5) . . . . ?
C21 C22 C23 C18 0.7(5) . . . . ?
C21 C22 C23 C27 -179.4(4) . . . . ?
C22 C23 C27 C28 -82.5(5) . . . . ?
C22 C23 C27 C29 43.6(5) . . . . ?
C23 C18 C19 C20 1.7(5) . . . . ?
C23 C18 C19 C24 -174.5(3) . . . . ?
C23 C18 N2 C3 -102.5(4) . . . . ?
C23 C18 N2 Zn1 86.4(4) . . . . ?
C24 C19 C20 C21 177.1(3) . . . . ?
C30 C31 C32 C33 -0.2(6) . . . . ?
C31 C30 N3 C34 -1.1(5) . . . . ?
C31 C30 N3 Zn1 179.3(3) . . . . ?
C31 C30 O1 Zn1 -179.3(3) . . . . ?
C31 C32 C33 C34 -1.1(6) . . . . ?
C32 C33 C34 C35 -178.1(4) . . . . ?
C32 C33 C34 N3 1.3(6) . . . . ?
C33 C34 N3 C30 -0.2(5) . . . . ?
C33 C34 N3 Zn1 179.0(3) . . . . ?
C35 C34 N3 C30 179.2(3) . . . . ?
C35 C34 N3 Zn1 -1.6(7) . . . . ?
N1 C1 C2 C3 -7.9(6) . . . . ?
N1 C6 C7 C8 177.9(3) . . . . ?
N1 C6 C7 C12 -3.5(5) . . . . ?
N1 C6 C11 C10 -179.0(3) . . . . ?
N1 C6 C11 C15 2.6(5) . . . . ?
N2 C18 C19 C20 179.2(3) . . . . ?
N2 C18 C19 C24 3.0(5) . . . . ?
N2 C18 C23 C22 -179.9(3) . . . . ?
N2 C18 C23 C27 0.2(5) . . . . ?
N3 C30 C31 C32 1.3(5) . . . . ?
N3 C30 O1 Zn1 0.9(3) . . . . ?
O1 C30 C31 C32 -178.5(3) . . . . ?
O1 C30 N3 C34 178.7(3) . . . . ?
O1 C30 N3 Zn1 -0.9(3) . . . . ?
C36 C37 C38 C40 -171.0(3) . . . . ?
C36 C37 C38 N5 8.3(6) . . . . ?
C37 C36 N4 C41 168.6(3) . . . . ?
C37 C36 N4 Zn2 -3.2(5) . . . . ?
C37 C38 N5 C53 -172.2(3) . . . . ?
C37 C38 N5 Zn2 2.0(4) . . . . ?
C39 C36 C37 C38 169.5(3) . . . . ?
C39 C36 N4 C41 -8.4(5) . . . . ?
C39 C36 N4 Zn2 179.8(2) . . . . ?
C40 C38 N5 C53 7.1(4) . . . . ?
C40 C38 N5 Zn2 -178.7(2) . . . . ?
C41 C42 C43 C44 0.7(5) . . . . ?
C41 C42 C47 C48 -102.5(4) . . . . ?
C41 C42 C47 C49 133.5(4) . . . . ?
C41 C46 C50 C51 -104.2(4) . . . . ?
C41 C46 C50 C52 131.8(4) . . . . ?
C42 C41 C46 C45 -0.3(5) . . . . ?
C42 C41 C46 C50 176.4(3) . . . . ?
C42 C41 N4 C36 104.2(4) . . . . ?
C42 C41 N4 Zn2 -84.1(3) . . . . ?
C42 C43 C44 C45 -0.4(5) . . . . ?
C43 C42 C47 C48 77.2(4) . . . . ?
C43 C42 C47 C49 -46.8(5) . . . . ?
C43 C44 C45 C46 -0.4(6) . . . . ?
C44 C45 C46 C41 0.7(5) . . . . ?
C44 C45 C46 C50 -176.1(3) . . . . ?
C45 C46 C50 C51 72.5(4) . . . . ?
C45 C46 C50 C52 -51.5(5) . . . . ?
C46 C41 C42 C43 -0.3(5) . . . . ?
C46 C41 C42 C47 179.3(3) . . . . ?
C46 C41 N4 C36 -78.9(4) . . . . ?
C46 C41 N4 Zn2 92.9(3) . . . . ?
C47 C42 C43 C44 -179.0(3) . . . . ?
C53 C54 C55 C56 -0.6(6) . . . . ?
C53 C54 C59 C60 128.1(4) . . . . ?
C53 C54 C59 C61 -108.9(4) . . . . ?
C53 C58 C62 C63 155.3(3) . . . . ?
C53 C58 C62 C64 -80.3(4) . . . . ?
C54 C53 C58 C57 2.2(5) . . . . ?
C54 C53 C58 C62 -177.4(3) . . . . ?
C54 C53 N5 C38 -87.9(4) . . . . ?
C54 C53 N5 Zn2 97.7(3) . . . . ?
C54 C55 C56 C57 1.2(6) . . . . ?
C55 C54 C59 C60 -55.5(5) . . . . ?
C55 C54 C59 C61 67.5(5) . . . . ?
C55 C56 C57 C58 0.0(6) . . . . ?
C56 C57 C58 C53 -1.7(6) . . . . ?
C56 C57 C58 C62 177.9(3) . . . . ?
C57 C58 C62 C63 -24.3(5) . . . . ?
C57 C58 C62 C64 100.1(4) . . . . ?
C58 C53 C54 C55 -1.2(5) . . . . ?
C58 C53 C54 C59 175.3(3) . . . . ?
C58 C53 N5 C38 95.6(4) . . . . ?
C58 C53 N5 Zn2 -78.7(3) . . . . ?
C59 C54 C55 C56 -177.1(4) . . . . ?
C66 C67 C68 C69 -0.3(6) . . . . ?
C67 C66 N6 C65 -0.3(5) . . . . ?
C67 C66 N6 Zn2 179.5(4) . . . . ?
C67 C68 C69 C65 0.3(6) . . . . ?
C69 C65 N6 C66 0.3(5) . . . . ?
C69 C65 N6 Zn2 -179.6(3) . . . . ?
C69 C65 O2 Zn2 179.6(3) . . . . ?
C70 C66 C67 C68 -179.6(4) . . . . ?
C70 C66 N6 C65 179.6(3) . . . . ?
C70 C66 N6 Zn2 -0.6(7) . . . . ?
N4 C36 C37 C38 -7.6(6) . . . . ?
N4 C41 C42 C43 176.5(3) . . . . ?
N4 C41 C42 C47 -3.8(5) . . . . ?
N4 C41 C46 C45 -177.2(3) . . . . ?
N4 C41 C46 C50 -0.5(5) . . . . ?
N5 C53 C54 C55 -177.5(3) . . . . ?
N5 C53 C54 C59 -1.1(5) . . . . ?
N5 C53 C58 C57 178.7(3) . . . . ?
N5 C53 C58 C62 -0.9(5) . . . . ?
N6 C65 C69 C68 -0.3(5) . . . . ?
N6 C65 O2 Zn2 -0.1(3) . . . . ?
N6 C66 C67 C68 0.3(6) . . . . ?
O2 C65 C69 C68 -179.9(3) . . . . ?
O2 C65 N6 C66 180.0(3) . . . . ?
O2 C65 N6 Zn2 0.1(3) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on MITEGEN holder in oil'
_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 1.260
_oxdiff_exptl_absorpt_empirical_full_min 0.795
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8736 19416 64841 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.1264 19319 64841 nmt 1.0008 -0.4949 -0.0722 0.0035 -1.0005 -0.0008 -0.0100
0.0040 -0.9992

_twin_special_details            
;
Component 2 rotated by 179.9192° 
 around [1.00 0.00 -0.00] (reciprocal) or [0.97 -0.24 -0.03] (direct)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_db8-8_reprocessed
_database_code_depnum_ccdc_archive 'CCDC 2285020'
loop_
_audit_author_name
_audit_author_address
'Marina Uzelac'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2023-07-27 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;
_audit_creation_date             2021-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H45 N3 O Zn, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C34.50 H46 Cl N3 O Zn'
_chemical_formula_weight         619.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn1 N3 O1 C34 H46'
_chemical_oxdiff_usercomment     '@ 120 K '
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'

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

_cell_length_a                   13.2654(6)
_cell_length_b                   16.8069(3)
_cell_length_c                   21.0819(11)
_cell_angle_alpha                90
_cell_angle_beta                 135.126(9)
_cell_angle_gamma                90
_cell_volume                     3316.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23702
_cell_measurement_temperature    120.01(11)
_cell_measurement_theta_max      28.9070
_cell_measurement_theta_min      3.4570
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.706
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6909
_reflns_number_total             8388
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.031
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.75254(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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 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_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_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 ?

_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
