# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_C39H44N2Zn
_database_code_depnum_ccdc_archive 'CCDC 2382270'
loop_
_audit_author_name
_audit_author_address
'Yoshimasa Wada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2026-01-15 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C39 H44 N2 Zn'
_chemical_formula_moiety         'C39 H44 N2 Zn'
_chemical_formula_weight         606.17
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.5737(14)
_cell_length_b                   15.7270(17)
_cell_length_c                   16.9192(18)
_cell_angle_alpha                82.334(6)
_cell_angle_beta                 83.447(6)
_cell_angle_gamma                77.717(6)
_cell_volume                     3227.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21449
_cell_measurement_theta_min      0.78
_cell_measurement_theta_max      15.78
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41440
_diffrn_measurement_device_type  'Rigaku R-AXIS IV'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            95832
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_theta_max         15.609
_diffrn_reflns_theta_min         0.711
_diffrn_reflns_theta_full        14.397
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             14791
_reflns_number_gt                11408
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1053
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14791
_refine_ls_number_parameters     773
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0614P)²+0.4301P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.63930(2) 0.60599(2) 0.81234(2) 0.03198(7) Uani 1 1 d . . . . .
Zn2 Zn 0.86023(2) 0.08490(2) 0.69401(2) 0.03290(7) Uani 1 1 d . . . . .
N1 N 0.70943(14) -0.03869(11) 0.68367(10) 0.0293(4) Uani 1 1 d . . . . .
N2 N 0.76865(14) 0.42546(11) 0.79243(10) 0.0295(4) Uani 1 1 d . . . . .
N3 N 0.80990(15) -0.08581(11) 0.77945(10) 0.0306(4) Uani 1 1 d . . . . .
N4 N 0.66464(14) 0.46911(11) 0.69837(10) 0.0296(4) Uani 1 1 d . . . . .
C5 C 0.78920(17) -0.01876(13) 0.72079(12) 0.0305(4) Uani 1 1 d . . . . .
C6 C 0.74469(18) -0.14557(13) 0.77888(13) 0.0317(4) Uani 1 1 d . . . . .
H6 H 0.744866 -0.197923 0.814153 0.038 Uiso 1 1 calc R U . . .
C7 C 0.68071(18) -0.11558(14) 0.71881(13) 0.0324(4) Uani 1 1 d . . . . .
H7 H 0.626260 -0.142230 0.703544 0.039 Uiso 1 1 calc R U . . .
C8 C 0.69450(17) 0.49472(13) 0.76405(13) 0.0305(4) Uani 1 1 d . . . . .
C9 C 0.71986(18) 0.38549(14) 0.68551(13) 0.0326(4) Uani 1 1 d . . . . .
H9 H 0.712904 0.353816 0.642973 0.039 Uiso 1 1 calc R U . . .
C10 C 0.53336(18) 0.71541(14) 0.78420(13) 0.0335(4) Uani 1 1 d . . . . .
C11 C 0.93510(18) 0.22535(14) 0.60959(13) 0.0332(4) Uani 1 1 d . . . . .
C12 C 0.78528(18) 0.35800(14) 0.74513(13) 0.0321(4) Uani 1 1 d . . . . .
H12 H 0.833581 0.302866 0.753180 0.039 Uiso 1 1 calc R U . . .
C13 C 0.59072(18) 0.73105(14) 0.91699(13) 0.0329(4) Uani 1 1 d . . . . .
C14 C 0.83271(17) 0.42205(13) 0.85835(13) 0.0305(4) Uani 1 1 d . . . . .
C15 C 0.52316(18) 0.76661(14) 0.84838(13) 0.0329(4) Uani 1 1 d . . . . .
C16 C 0.65630(17) 0.01533(14) 0.61778(13) 0.0313(4) Uani 1 1 d . . . . .
C17 C 0.68689(18) -0.00884(14) 0.54110(13) 0.0321(4) Uani 1 1 d . . . . .
C18 C 0.57576(18) 0.08699(14) 0.63513(13) 0.0340(5) Uani 1 1 d . . . . .
C19 C 0.88553(18) -0.09163(14) 0.83875(13) 0.0322(4) Uani 1 1 d . . . . .
C20 C 0.99246(18) 0.20509(14) 0.68473(13) 0.0332(4) Uani 1 1 d . . . . .
C21 C 0.66126(19) 0.64885(14) 0.91319(14) 0.0351(5) Uani 1 1 d . . . . .
C22 C 0.5516(2) 0.11491(16) 0.49421(15) 0.0406(5) Uani 1 1 d . . . . .
H22 H 0.515062 0.149679 0.451233 0.049 Uiso 1 1 calc R U . . .
C23 C 0.63126(19) 0.04258(15) 0.47940(14) 0.0374(5) Uani 1 1 d . . . . .
H23 H 0.648494 0.027553 0.426227 0.045 Uiso 1 1 calc R U . . .
C24 C 0.58997(18) 0.52231(14) 0.64462(13) 0.0323(4) Uani 1 1 d . . . . .
C25 C 0.80260(19) 0.37717(14) 0.93137(13) 0.0345(5) Uani 1 1 d . . . . .
C26 C 0.52486(19) 0.13701(15) 0.57054(14) 0.0378(5) Uani 1 1 d . . . . .
H26 H 0.470369 0.187580 0.579652 0.045 Uiso 1 1 calc R U . . .
C27 C 0.92548(18) 0.45825(14) 0.84402(14) 0.0350(5) Uani 1 1 d . . . . .
C28 C 0.85837(18) 0.17524(14) 0.59987(14) 0.0350(5) Uani 1 1 d . . . . .
C29 C 0.69779(19) 0.34258(15) 0.94491(14) 0.0371(5) Uani 1 1 d . . . . .
H29 H 0.687368 0.320333 0.894233 0.045 Uiso 1 1 calc R U . . .
C30 C 0.99456(19) -0.12908(14) 0.82175(13) 0.0350(5) Uani 1 1 d . . . . .
C31 C 1.0670(2) 0.25319(15) 0.70016(15) 0.0396(5) Uani 1 1 d . . . . .
H31 H 1.085431 0.298176 0.661026 0.047 Uiso 1 1 calc R U . . .
C32 C 1.0644(2) -0.13420(16) 0.88112(14) 0.0404(5) Uani 1 1 d . . . . .
H32 H 1.139971 -0.158525 0.871342 0.049 Uiso 1 1 calc R U . . .
C33 C 0.63273(19) 0.57311(15) 0.58032(13) 0.0360(5) Uani 1 1 d . . . . .
C34 C 0.9525(2) 0.51100(16) 0.76582(15) 0.0406(5) Uani 1 1 d . . . . .
H34 H 0.909525 0.497510 0.724506 0.049 Uiso 1 1 calc R U . . .
C35 C 0.5602(2) 0.62112(16) 0.52738(14) 0.0414(5) Uani 1 1 d . . . . .
H35 H 0.586506 0.656452 0.482541 0.050 Uiso 1 1 calc R U . . .
C36 C 0.9548(2) 0.29241(15) 0.55066(14) 0.0391(5) Uani 1 1 d . . . . .
H36 H 1.006346 0.326428 0.557589 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4510(2) 0.61866(16) 0.53841(15) 0.0441(6) Uani 1 1 d . . . . .
H37 H 0.402754 0.651701 0.501064 0.053 Uiso 1 1 calc R U . . .
C38 C 0.8726(2) 0.36674(16) 0.99105(14) 0.0407(5) Uani 1 1 d . . . . .
H38 H 0.855440 0.336269 1.041701 0.049 Uiso 1 1 calc R U . . .
C39 C 0.8232(2) 0.26285(16) 0.47253(14) 0.0414(5) Uani 1 1 d . . . . .
H39 H 0.783742 0.275898 0.426273 0.050 Uiso 1 1 calc R U . . .
C40 C 0.7239(2) 0.61598(16) 0.97756(14) 0.0399(5) Uani 1 1 d . . . . .
H40 H 0.773196 0.561227 0.975766 0.048 Uiso 1 1 calc R U . . .
C41 C 1.03849(19) -0.16375(16) 0.74299(14) 0.0387(5) Uani 1 1 d . . . . .
H41 H 0.975703 -0.174446 0.717016 0.046 Uiso 1 1 calc R U . . .
C42 C 0.54165(19) 0.11270(15) 0.71856(14) 0.0376(5) Uani 1 1 d . . . . .
H42 H 0.579665 0.065427 0.757255 0.045 Uiso 1 1 calc R U . . .
C43 C 0.4503(2) 0.84695(15) 0.84644(15) 0.0391(5) Uani 1 1 d . . . . .
H43 H 0.444533 0.881894 0.889002 0.047 Uiso 1 1 calc R U . . .
C44 C 0.84329(19) -0.06068(14) 0.91166(14) 0.0359(5) Uani 1 1 d . . . . .
C45 C 0.77836(18) -0.08557(14) 0.52459(13) 0.0343(5) Uani 1 1 d . . . . .
H45 H 0.774826 -0.132490 0.570370 0.041 Uiso 1 1 calc R U . . .
C46 C 1.0254(2) -0.10458(16) 0.95342(15) 0.0434(6) Uani 1 1 d . . . . .
H46 H 1.074133 -0.109171 0.993476 0.052 Uiso 1 1 calc R U . . .
C47 C 0.9168(2) -0.06830(16) 0.96884(14) 0.0413(5) Uani 1 1 d . . . . .
H47 H 0.891497 -0.048068 1.019427 0.050 Uiso 1 1 calc R U . . .
C48 C 0.8037(2) 0.19574(15) 0.53130(14) 0.0386(5) Uani 1 1 d . . . . .
H48 H 0.751057 0.162853 0.524028 0.046 Uiso 1 1 calc R U . . .
C49 C 0.47986(19) 0.51908(15) 0.65845(14) 0.0361(5) Uani 1 1 d . . . . .
C50 C 0.46874(19) 0.74811(15) 0.72153(14) 0.0376(5) Uani 1 1 d . . . . .
H50 H 0.475027 0.714974 0.677604 0.045 Uiso 1 1 calc R U . . .
C51 C 0.9653(2) 0.13720(15) 0.74130(14) 0.0379(5) Uani 1 1 d . . . . .
C52 C 0.4112(2) 0.56855(16) 0.60329(15) 0.0423(5) Uani 1 1 d . . . . .
H52 H 0.335327 0.567754 0.610525 0.051 Uiso 1 1 calc R U . . .
C53 C 0.5844(2) 0.77530(16) 0.98354(14) 0.0401(5) Uani 1 1 d . . . . .
H53 H 0.537017 0.830890 0.985575 0.048 Uiso 1 1 calc R U . . .
C54 C 0.39548(19) 0.82730(15) 0.72082(15) 0.0395(5) Uani 1 1 d . . . . .
H54 H 0.351764 0.847623 0.677253 0.047 Uiso 1 1 calc R U . . .
C55 C 0.88936(19) -0.05925(17) 0.52095(15) 0.0416(5) Uani 1 1 d . . . . .
H55A H 0.895806 -0.036567 0.571030 0.050 Uiso 1 1 calc R U . . .
H55B H 0.895508 -0.013816 0.475990 0.050 Uiso 1 1 calc R U . . .
H55C H 0.947833 -0.110526 0.513506 0.050 Uiso 1 1 calc R U . . .
C56 C 0.7516(2) 0.57962(16) 0.56908(15) 0.0415(5) Uani 1 1 d . . . . .
H56 H 0.791110 0.534403 0.608664 0.050 Uiso 1 1 calc R U . . .
C57 C 0.3863(2) 0.87637(15) 0.78339(15) 0.0410(5) Uani 1 1 d . . . . .
H57 H 0.335750 0.930703 0.783324 0.049 Uiso 1 1 calc R U . . .
C58 C 0.9918(2) 0.44604(16) 0.90633(15) 0.0428(5) Uani 1 1 d . . . . .
H58 H 1.055899 0.470114 0.899161 0.051 Uiso 1 1 calc R U . . .
C59 C 0.9666(2) 0.39999(17) 0.97784(15) 0.0443(6) Uani 1 1 d . . . . .
H59 H 1.014592 0.390794 1.019007 0.053 Uiso 1 1 calc R U . . .
C60 C 0.8999(2) 0.30984(15) 0.48231(15) 0.0426(5) Uani 1 1 d . . . . .
H60 H 0.915452 0.354634 0.441846 0.051 Uiso 1 1 calc R U . . .
C61 C 0.43509(19) 0.46636(16) 0.73089(15) 0.0414(5) Uani 1 1 d . . . . .
H61 H 0.498423 0.428237 0.757306 0.050 Uiso 1 1 calc R U . . .
C62 C 1.0910(2) -0.09732(17) 0.68730(15) 0.0453(6) Uani 1 1 d . . . . .
H62A H 1.151377 -0.084375 0.712352 0.054 Uiso 1 1 calc R U . . .
H62B H 1.036462 -0.043384 0.676917 0.054 Uiso 1 1 calc R U . . .
H62C H 1.118933 -0.121304 0.636685 0.054 Uiso 1 1 calc R U . . .
C63 C 0.6459(2) 0.73984(17) 1.04676(15) 0.0456(6) Uani 1 1 d . . . . .
H63 H 0.639542 0.770364 1.092440 0.055 Uiso 1 1 calc R U . . .
C64 C 1.1202(2) -0.25022(16) 0.75471(15) 0.0441(6) Uani 1 1 d . . . . .
H64A H 1.091108 -0.288855 0.798298 0.053 Uiso 1 1 calc R U . . .
H64B H 1.189421 -0.239110 0.768189 0.053 Uiso 1 1 calc R U . . .
H64C H 1.132629 -0.278265 0.705193 0.053 Uiso 1 1 calc R U . . .
C65 C 0.7167(2) 0.66019(17) 1.04373(15) 0.0445(6) Uani 1 1 d . . . . .
H65 H 0.760088 0.635909 1.086789 0.053 Uiso 1 1 calc R U . . .
C66 C 0.5771(2) 0.19740(15) 0.72739(16) 0.0443(6) Uani 1 1 d . . . . .
H66A H 0.543188 0.244197 0.688371 0.053 Uiso 1 1 calc R U . . .
H66B H 0.656810 0.189072 0.717818 0.053 Uiso 1 1 calc R U . . .
H66C H 0.554160 0.213467 0.781648 0.053 Uiso 1 1 calc R U . . .
C67 C 0.7703(2) -0.12411(17) 0.44860(15) 0.0436(5) Uani 1 1 d . . . . .
H67A H 0.785046 -0.082660 0.402054 0.052 Uiso 1 1 calc R U . . .
H67B H 0.696727 -0.135530 0.448481 0.052 Uiso 1 1 calc R U . . .
H67C H 0.824085 -0.179081 0.446099 0.052 Uiso 1 1 calc R U . . .
C68 C 0.7245(2) -0.01842(17) 0.92828(15) 0.0443(6) Uani 1 1 d . . . . .
H68 H 0.680307 -0.045349 0.896764 0.053 Uiso 1 1 calc R U . . .
C69 C 0.3644(2) 0.40734(17) 0.70883(17) 0.0467(6) Uani 1 1 d . . . . .
H69A H 0.405142 0.371302 0.668020 0.056 Uiso 1 1 calc R U . . .
H69B H 0.297913 0.443359 0.687704 0.056 Uiso 1 1 calc R U . . .
H69C H 0.344595 0.369291 0.756541 0.056 Uiso 1 1 calc R U . . .
C70 C 1.1143(2) 0.23649(17) 0.77124(17) 0.0495(6) Uani 1 1 d . . . . .
H70 H 1.164955 0.269947 0.781310 0.059 Uiso 1 1 calc R U . . .
C71 C 1.0732(2) 0.48954(18) 0.73628(17) 0.0484(6) Uani 1 1 d . . . . .
H71A H 1.096593 0.426162 0.734907 0.058 Uiso 1 1 calc R U . . .
H71B H 1.116216 0.509050 0.772587 0.058 Uiso 1 1 calc R U . . .
H71C H 1.084507 0.519609 0.682341 0.058 Uiso 1 1 calc R U . . .
C72 C 0.7011(2) 0.26695(16) 1.01128(16) 0.0467(6) Uani 1 1 d . . . . .
H72A H 0.699267 0.288852 1.063103 0.056 Uiso 1 1 calc R U . . .
H72B H 0.768396 0.223276 1.002687 0.056 Uiso 1 1 calc R U . . .
H72C H 0.637744 0.239981 1.010851 0.056 Uiso 1 1 calc R U . . .
C73 C 0.4191(2) 0.12150(18) 0.73922(17) 0.0491(6) Uani 1 1 d . . . . .
H73A H 0.397101 0.067870 0.729667 0.059 Uiso 1 1 calc R U . . .
H73B H 0.380309 0.171464 0.705593 0.059 Uiso 1 1 calc R U . . .
H73C H 0.401075 0.130845 0.795711 0.059 Uiso 1 1 calc R U . . .
C74 C 1.0148(3) 0.12205(18) 0.81245(17) 0.0530(7) Uani 1 1 d . . . . .
H74 H 0.997981 0.076651 0.851759 0.064 Uiso 1 1 calc R U . . .
C75 C 0.3711(2) 0.52660(19) 0.79066(16) 0.0524(7) Uani 1 1 d . . . . .
H75A H 0.307351 0.563682 0.766621 0.063 Uiso 1 1 calc R U . . .
H75B H 0.417951 0.563576 0.805025 0.063 Uiso 1 1 calc R U . . .
H75C H 0.346780 0.491344 0.838855 0.063 Uiso 1 1 calc R U . . .
C76 C 0.7069(3) 0.07918(19) 0.89958(18) 0.0569(7) Uani 1 1 d . . . . .
H76A H 0.733598 0.087558 0.842925 0.068 Uiso 1 1 calc R U . . .
H76B H 0.747124 0.107564 0.931130 0.068 Uiso 1 1 calc R U . . .
H76C H 0.628850 0.105184 0.906245 0.068 Uiso 1 1 calc R U . . .
C77 C 0.6000(2) 0.41390(18) 0.96273(19) 0.0523(7) Uani 1 1 d . . . . .
H77A H 0.533254 0.390092 0.967978 0.063 Uiso 1 1 calc R U . . .
H77B H 0.596115 0.461699 0.918943 0.063 Uiso 1 1 calc R U . . .
H77C H 0.607173 0.436211 1.012847 0.063 Uiso 1 1 calc R U . . .
C78 C 0.8035(2) 0.56096(19) 0.48585(17) 0.0530(7) Uani 1 1 d . . . . .
H78A H 0.770354 0.607177 0.446030 0.064 Uiso 1 1 calc R U . . .
H78B H 0.791442 0.504311 0.474778 0.064 Uiso 1 1 calc R U . . .
H78C H 0.882157 0.559387 0.483129 0.064 Uiso 1 1 calc R U . . .
C79 C 1.0881(3) 0.1709(2) 0.82806(19) 0.0611(8) Uani 1 1 d . . . . .
H79 H 1.120048 0.159381 0.877604 0.073 Uiso 1 1 calc R U . . .
C80 C 0.6827(2) -0.0319(2) 1.01579(16) 0.0519(6) Uani 1 1 d . . . . .
H80A H 0.602917 -0.013315 1.021275 0.062 Uiso 1 1 calc R U . . .
H80B H 0.715078 0.002963 1.046707 0.062 Uiso 1 1 calc R U . . .
H80C H 0.702928 -0.093991 1.035938 0.062 Uiso 1 1 calc R U . . .
C81 C 0.9188(2) 0.60854(17) 0.77409(19) 0.0548(7) Uani 1 1 d . . . . .
H81A H 0.957692 0.622762 0.816016 0.066 Uiso 1 1 calc R U . . .
H81B H 0.839868 0.623533 0.788447 0.066 Uiso 1 1 calc R U . . .
H81C H 0.937176 0.642090 0.723118 0.066 Uiso 1 1 calc R U . . .
C82 C 0.7645(3) 0.6689(2) 0.58719(19) 0.0584(7) Uani 1 1 d . . . . .
H82A H 0.732514 0.678499 0.641659 0.070 Uiso 1 1 calc R U . . .
H82B H 0.726905 0.714562 0.548888 0.070 Uiso 1 1 calc R U . . .
H82C H 0.842246 0.671064 0.582688 0.070 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C10 1.978(2) . ?
Zn1 C21 1.984(2) . ?
Zn1 C8 1.987(2) . ?
Zn2 C51 1.985(2) . ?
Zn2 C28 1.987(2) . ?
Zn2 C5 1.998(2) . ?
N1 C5 1.352(3) . ?
N1 C7 1.375(3) . ?
N1 C16 1.445(3) . ?
N2 C8 1.348(3) . ?
N2 C12 1.380(3) . ?
N2 C14 1.437(3) . ?
N3 C5 1.352(3) . ?
N3 C6 1.374(3) . ?
N3 C19 1.441(3) . ?
N4 C8 1.348(3) . ?
N4 C9 1.383(3) . ?
N4 C24 1.437(3) . ?
C6 C7 1.342(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C12 1.343(3) . ?
C9 H9 0.9500 . ?
C10 C50 1.386(3) . ?
C10 C15 1.415(3) . ?
C11 C36 1.393(3) . ?
C11 C28 1.405(3) . ?
C11 C20 1.497(3) . ?
C12 H12 0.9500 . ?
C13 C53 1.387(3) . ?
C13 C21 1.408(3) . ?
C13 C15 1.494(3) . ?
C14 C27 1.387(3) . ?
C14 C25 1.394(3) . ?
C15 C43 1.393(3) . ?
C16 C18 1.385(3) . ?
C16 C17 1.390(3) . ?
C17 C23 1.391(3) . ?
C17 C45 1.511(3) . ?
C18 C26 1.392(3) . ?
C18 C42 1.510(3) . ?
C19 C30 1.386(3) . ?
C19 C44 1.393(3) . ?
C20 C31 1.389(3) . ?
C20 C51 1.407(3) . ?
C21 C40 1.395(3) . ?
C22 C26 1.368(3) . ?
C22 C23 1.376(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C49 1.388(3) . ?
C24 C33 1.389(3) . ?
C25 C38 1.385(3) . ?
C25 C29 1.513(3) . ?
C26 H26 0.9500 . ?
C27 C58 1.386(3) . ?
C27 C34 1.510(3) . ?
C28 C48 1.382(3) . ?
C29 C77 1.510(3) . ?
C29 C72 1.520(3) . ?
C29 H29 1.0000 . ?
C30 C32 1.392(3) . ?
C30 C41 1.509(3) . ?
C31 C70 1.372(4) . ?
C31 H31 0.9500 . ?
C32 C46 1.368(3) . ?
C32 H32 0.9500 . ?
C33 C35 1.385(3) . ?
C33 C56 1.508(3) . ?
C34 C81 1.523(4) . ?
C34 C71 1.524(3) . ?
C34 H34 1.0000 . ?
C35 C37 1.373(4) . ?
C35 H35 0.9500 . ?
C36 C60 1.380(4) . ?
C36 H36 0.9500 . ?
C37 C52 1.374(4) . ?
C37 H37 0.9500 . ?
C38 C59 1.376(4) . ?
C38 H38 0.9500 . ?
C39 C60 1.370(4) . ?
C39 C48 1.392(3) . ?
C39 H39 0.9500 . ?
C40 C65 1.379(3) . ?
C40 H40 0.9500 . ?
C41 C62 1.518(3) . ?
C41 C64 1.525(3) . ?
C41 H41 1.0000 . ?
C42 C73 1.521(3) . ?
C42 C66 1.522(3) . ?
C42 H42 1.0000 . ?
C43 C57 1.380(3) . ?
C43 H43 0.9500 . ?
C44 C47 1.390(3) . ?
C44 C68 1.511(3) . ?
C45 C67 1.515(3) . ?
C45 C55 1.530(3) . ?
C45 H45 1.0000 . ?
C46 C47 1.373(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C52 1.388(3) . ?
C49 C61 1.509(3) . ?
C50 C54 1.382(3) . ?
C50 H50 0.9500 . ?
C51 C74 1.388(3) . ?
C52 H52 0.9500 . ?
C53 C63 1.378(4) . ?
C53 H53 0.9500 . ?
C54 C57 1.372(4) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C82 1.521(4) . ?
C56 C78 1.521(4) . ?
C56 H56 1.0000 . ?
C57 H57 0.9500 . ?
C58 C59 1.366(3) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C69 1.520(3) . ?
C61 C75 1.521(4) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C65 1.377(4) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C80 1.516(4) . ?
C68 C76 1.524(4) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C79 1.380(4) . ?
C70 H70 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C79 1.386(4) . ?
C74 H74 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Zn1 C21 90.52(9) . . ?
C10 Zn1 C8 135.16(9) . . ?
C21 Zn1 C8 134.20(9) . . ?
C51 Zn2 C28 90.10(10) . . ?
C51 Zn2 C5 137.21(9) . . ?
C28 Zn2 C5 132.58(9) . . ?
C5 N1 C7 111.58(17) . . ?
C5 N1 C16 124.92(17) . . ?
C7 N1 C16 123.43(18) . . ?
C8 N2 C12 111.52(18) . . ?
C8 N2 C14 126.22(18) . . ?
C12 N2 C14 121.98(18) . . ?
C5 N3 C6 111.60(18) . . ?
C5 N3 C19 124.59(18) . . ?
C6 N3 C19 123.69(17) . . ?
C8 N4 C9 111.53(17) . . ?
C8 N4 C24 125.41(18) . . ?
C9 N4 C24 122.96(18) . . ?
N3 C5 N1 103.66(17) . . ?
N3 C5 Zn2 128.44(16) . . ?
N1 C5 Zn2 127.90(15) . . ?
C7 C6 N3 106.63(18) . . ?
C7 C6 H6 126.7 . . ?
N3 C6 H6 126.7 . . ?
C6 C7 N1 106.52(19) . . ?
C6 C7 H7 126.7 . . ?
N1 C7 H7 126.7 . . ?
N2 C8 N4 104.04(18) . . ?
N2 C8 Zn1 126.98(16) . . ?
N4 C8 Zn1 128.93(15) . . ?
C12 C9 N4 106.31(19) . . ?
C12 C9 H9 126.8 . . ?
N4 C9 H9 126.8 . . ?
C50 C10 C15 117.7(2) . . ?
C50 C10 Zn1 135.56(17) . . ?
C15 C10 Zn1 106.70(16) . . ?
C36 C11 C28 119.9(2) . . ?
C36 C11 C20 122.0(2) . . ?
C28 C11 C20 118.06(19) . . ?
C9 C12 N2 106.59(18) . . ?
C9 C12 H12 126.7 . . ?
N2 C12 H12 126.7 . . ?
C53 C13 C21 119.9(2) . . ?
C53 C13 C15 122.3(2) . . ?
C21 C13 C15 117.7(2) . . ?
C27 C14 C25 123.7(2) . . ?
C27 C14 N2 117.98(19) . . ?
C25 C14 N2 118.17(19) . . ?
C43 C15 C10 119.6(2) . . ?
C43 C15 C13 122.3(2) . . ?
C10 C15 C13 118.06(19) . . ?
C18 C16 C17 123.9(2) . . ?
C18 C16 N1 117.89(19) . . ?
C17 C16 N1 118.23(19) . . ?
C16 C17 C23 116.8(2) . . ?
C16 C17 C45 121.98(19) . . ?
C23 C17 C45 121.2(2) . . ?
C16 C18 C26 116.6(2) . . ?
C16 C18 C42 123.9(2) . . ?
C26 C18 C42 119.6(2) . . ?
C30 C19 C44 123.5(2) . . ?
C30 C19 N3 119.2(2) . . ?
C44 C19 N3 117.3(2) . . ?
C31 C20 C51 120.6(2) . . ?
C31 C20 C11 121.7(2) . . ?
C51 C20 C11 117.7(2) . . ?
C40 C21 C13 117.4(2) . . ?
C40 C21 Zn1 135.61(17) . . ?
C13 C21 Zn1 106.94(16) . . ?
C26 C22 C23 120.3(2) . . ?
C26 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C17 121.0(2) . . ?
C22 C23 H23 119.5 . . ?
C17 C23 H23 119.5 . . ?
C49 C24 C33 123.4(2) . . ?
C49 C24 N4 118.73(19) . . ?
C33 C24 N4 117.8(2) . . ?
C38 C25 C14 116.8(2) . . ?
C38 C25 C29 121.7(2) . . ?
C14 C25 C29 121.5(2) . . ?
C22 C26 C18 121.4(2) . . ?
C22 C26 H26 119.3 . . ?
C18 C26 H26 119.3 . . ?
C58 C27 C14 116.7(2) . . ?
C58 C27 C34 120.8(2) . . ?
C14 C27 C34 122.4(2) . . ?
C48 C28 C11 117.8(2) . . ?
C48 C28 Zn2 135.32(18) . . ?
C11 C28 Zn2 106.89(16) . . ?
C77 C29 C25 111.6(2) . . ?
C77 C29 C72 109.4(2) . . ?
C25 C29 C72 112.8(2) . . ?
C77 C29 H29 107.6 . . ?
C25 C29 H29 107.6 . . ?
C72 C29 H29 107.6 . . ?
C19 C30 C32 117.2(2) . . ?
C19 C30 C41 122.8(2) . . ?
C32 C30 C41 120.0(2) . . ?
C70 C31 C20 120.8(2) . . ?
C70 C31 H31 119.6 . . ?
C20 C31 H31 119.6 . . ?
C46 C32 C30 120.7(2) . . ?
C46 C32 H32 119.7 . . ?
C30 C32 H32 119.7 . . ?
C35 C33 C24 117.0(2) . . ?
C35 C33 C56 120.5(2) . . ?
C24 C33 C56 122.5(2) . . ?
C27 C34 C81 110.2(2) . . ?
C27 C34 C71 112.9(2) . . ?
C81 C34 C71 109.2(2) . . ?
C27 C34 H34 108.1 . . ?
C81 C34 H34 108.1 . . ?
C71 C34 H34 108.1 . . ?
C37 C35 C33 121.3(2) . . ?
C37 C35 H35 119.3 . . ?
C33 C35 H35 119.3 . . ?
C60 C36 C11 120.6(2) . . ?
C60 C36 H36 119.7 . . ?
C11 C36 H36 119.7 . . ?
C35 C37 C52 120.2(2) . . ?
C35 C37 H37 119.9 . . ?
C52 C37 H37 119.9 . . ?
C59 C38 C25 120.8(2) . . ?
C59 C38 H38 119.6 . . ?
C25 C38 H38 119.6 . . ?
C60 C39 C48 119.1(2) . . ?
C60 C39 H39 120.5 . . ?
C48 C39 H39 120.5 . . ?
C65 C40 C21 122.3(2) . . ?
C65 C40 H40 118.9 . . ?
C21 C40 H40 118.9 . . ?
C30 C41 C62 111.0(2) . . ?
C30 C41 C64 111.66(19) . . ?
C62 C41 C64 109.9(2) . . ?
C30 C41 H41 108.0 . . ?
C62 C41 H41 108.0 . . ?
C64 C41 H41 108.0 . . ?
C18 C42 C73 111.6(2) . . ?
C18 C42 C66 110.32(19) . . ?
C73 C42 C66 110.7(2) . . ?
C18 C42 H42 108.0 . . ?
C73 C42 H42 108.0 . . ?
C66 C42 H42 108.0 . . ?
C57 C43 C15 120.7(2) . . ?
C57 C43 H43 119.6 . . ?
C15 C43 H43 119.6 . . ?
C47 C44 C19 116.6(2) . . ?
C47 C44 C68 120.7(2) . . ?
C19 C44 C68 122.6(2) . . ?
C17 C45 C67 113.60(19) . . ?
C17 C45 C55 110.45(19) . . ?
C67 C45 C55 109.43(19) . . ?
C17 C45 H45 107.7 . . ?
C67 C45 H45 107.7 . . ?
C55 C45 H45 107.7 . . ?
C32 C46 C47 120.9(2) . . ?
C32 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C44 121.1(2) . . ?
C46 C47 H47 119.5 . . ?
C44 C47 H47 119.5 . . ?
C28 C48 C39 122.3(2) . . ?
C28 C48 H48 118.8 . . ?
C39 C48 H48 118.8 . . ?
C52 C49 C24 116.9(2) . . ?
C52 C49 C61 120.9(2) . . ?
C24 C49 C61 122.2(2) . . ?
C54 C50 C10 122.2(2) . . ?
C54 C50 H50 118.9 . . ?
C10 C50 H50 118.9 . . ?
C74 C51 C20 117.1(2) . . ?
C74 C51 Zn2 135.85(18) . . ?
C20 C51 Zn2 107.04(16) . . ?
C37 C52 C49 121.1(2) . . ?
C37 C52 H52 119.4 . . ?
C49 C52 H52 119.4 . . ?
C63 C53 C13 121.0(2) . . ?
C63 C53 H53 119.5 . . ?
C13 C53 H53 119.5 . . ?
C57 C54 C50 119.6(2) . . ?
C57 C54 H54 120.2 . . ?
C50 C54 H54 120.2 . . ?
C45 C55 H55A 109.5 . . ?
C45 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C45 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C33 C56 C82 110.3(2) . . ?
C33 C56 C78 112.2(2) . . ?
C82 C56 C78 111.1(2) . . ?
C33 C56 H56 107.7 . . ?
C82 C56 H56 107.7 . . ?
C78 C56 H56 107.7 . . ?
C54 C57 C43 120.1(2) . . ?
C54 C57 H57 119.9 . . ?
C43 C57 H57 119.9 . . ?
C59 C58 C27 121.1(2) . . ?
C59 C58 H58 119.4 . . ?
C27 C58 H58 119.4 . . ?
C58 C59 C38 120.9(2) . . ?
C58 C59 H59 119.6 . . ?
C38 C59 H59 119.6 . . ?
C39 C60 C36 120.3(2) . . ?
C39 C60 H60 119.8 . . ?
C36 C60 H60 119.8 . . ?
C49 C61 C69 112.3(2) . . ?
C49 C61 C75 110.4(2) . . ?
C69 C61 C75 110.3(2) . . ?
C49 C61 H61 107.9 . . ?
C69 C61 H61 107.9 . . ?
C75 C61 H61 107.9 . . ?
C41 C62 H62A 109.5 . . ?
C41 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C41 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C63 C53 120.0(2) . . ?
C65 C63 H63 120.0 . . ?
C53 C63 H63 120.0 . . ?
C41 C64 H64A 109.5 . . ?
C41 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C41 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 C40 119.4(2) . . ?
C63 C65 H65 120.3 . . ?
C40 C65 H65 120.3 . . ?
C42 C66 H66A 109.5 . . ?
C42 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C42 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C45 C67 H67A 109.5 . . ?
C45 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C45 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C44 C68 C80 113.3(2) . . ?
C44 C68 C76 109.9(2) . . ?
C80 C68 C76 109.8(2) . . ?
C44 C68 H68 107.9 . . ?
C80 C68 H68 107.9 . . ?
C76 C68 H68 107.9 . . ?
C61 C69 H69A 109.5 . . ?
C61 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C61 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C31 C70 C79 119.8(2) . . ?
C31 C70 H70 120.1 . . ?
C79 C70 H70 120.1 . . ?
C34 C71 H71A 109.5 . . ?
C34 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C34 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C29 C72 H72A 109.5 . . ?
C29 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C29 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C42 C73 H73A 109.5 . . ?
C42 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C42 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C79 C74 C51 122.2(2) . . ?
C79 C74 H74 118.9 . . ?
C51 C74 H74 118.9 . . ?
C61 C75 H75A 109.5 . . ?
C61 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C61 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C68 C76 H76A 109.5 . . ?
C68 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C68 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C29 C77 H77A 109.5 . . ?
C29 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C29 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C56 C78 H78A 109.5 . . ?
C56 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C56 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C70 C79 C74 119.6(3) . . ?
C70 C79 H79 120.2 . . ?
C74 C79 H79 120.2 . . ?
C68 C80 H80A 109.5 . . ?
C68 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C68 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C34 C81 H81A 109.5 . . ?
C34 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C34 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C56 C82 H82A 109.5 . . ?
C56 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C56 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N3 C5 N1 -0.1(2) . . . . ?
C19 N3 C5 N1 -176.29(19) . . . . ?
C6 N3 C5 Zn2 -179.55(16) . . . . ?
C19 N3 C5 Zn2 4.3(3) . . . . ?
C7 N1 C5 N3 0.6(2) . . . . ?
C16 N1 C5 N3 177.72(19) . . . . ?
C7 N1 C5 Zn2 179.98(16) . . . . ?
C16 N1 C5 Zn2 -2.9(3) . . . . ?
C5 N3 C6 C7 -0.3(3) . . . . ?
C19 N3 C6 C7 175.86(19) . . . . ?
N3 C6 C7 N1 0.7(2) . . . . ?
C5 N1 C7 C6 -0.8(2) . . . . ?
C16 N1 C7 C6 -177.99(19) . . . . ?
C12 N2 C8 N4 0.3(2) . . . . ?
C14 N2 C8 N4 174.31(18) . . . . ?
C12 N2 C8 Zn1 178.00(15) . . . . ?
C14 N2 C8 Zn1 -8.0(3) . . . . ?
C9 N4 C8 N2 -0.5(2) . . . . ?
C24 N4 C8 N2 -177.02(18) . . . . ?
C9 N4 C8 Zn1 -178.10(15) . . . . ?
C24 N4 C8 Zn1 5.4(3) . . . . ?
C8 N4 C9 C12 0.5(2) . . . . ?
C24 N4 C9 C12 177.10(19) . . . . ?
N4 C9 C12 N2 -0.2(2) . . . . ?
C8 N2 C12 C9 -0.1(2) . . . . ?
C14 N2 C12 C9 -174.33(18) . . . . ?
C8 N2 C14 C27 -80.7(3) . . . . ?
C12 N2 C14 C27 92.7(2) . . . . ?
C8 N2 C14 C25 103.8(2) . . . . ?
C12 N2 C14 C25 -82.8(3) . . . . ?
C50 C10 C15 C43 -0.3(3) . . . . ?
Zn1 C10 C15 C43 -177.77(17) . . . . ?
C50 C10 C15 C13 178.7(2) . . . . ?
Zn1 C10 C15 C13 1.3(2) . . . . ?
C53 C13 C15 C43 0.7(3) . . . . ?
C21 C13 C15 C43 179.5(2) . . . . ?
C53 C13 C15 C10 -178.3(2) . . . . ?
C21 C13 C15 C10 0.5(3) . . . . ?
C5 N1 C16 C18 -78.8(3) . . . . ?
C7 N1 C16 C18 98.1(2) . . . . ?
C5 N1 C16 C17 102.8(2) . . . . ?
C7 N1 C16 C17 -80.3(3) . . . . ?
C18 C16 C17 C23 -0.7(3) . . . . ?
N1 C16 C17 C23 177.60(19) . . . . ?
C18 C16 C17 C45 177.6(2) . . . . ?
N1 C16 C17 C45 -4.2(3) . . . . ?
C17 C16 C18 C26 -0.8(3) . . . . ?
N1 C16 C18 C26 -179.03(19) . . . . ?
C17 C16 C18 C42 179.3(2) . . . . ?
N1 C16 C18 C42 1.0(3) . . . . ?
C5 N3 C19 C30 -87.6(3) . . . . ?
C6 N3 C19 C30 96.7(3) . . . . ?
C5 N3 C19 C44 94.0(3) . . . . ?
C6 N3 C19 C44 -81.7(3) . . . . ?
C36 C11 C20 C31 1.1(3) . . . . ?
C28 C11 C20 C31 -178.0(2) . . . . ?
C36 C11 C20 C51 178.8(2) . . . . ?
C28 C11 C20 C51 -0.4(3) . . . . ?
C53 C13 C21 C40 -1.0(3) . . . . ?
C15 C13 C21 C40 -179.8(2) . . . . ?
C53 C13 C21 Zn1 176.90(18) . . . . ?
C15 C13 C21 Zn1 -2.0(2) . . . . ?
C26 C22 C23 C17 -0.7(4) . . . . ?
C16 C17 C23 C22 1.4(3) . . . . ?
C45 C17 C23 C22 -176.8(2) . . . . ?
C8 N4 C24 C49 -91.8(3) . . . . ?
C9 N4 C24 C49 92.0(3) . . . . ?
C8 N4 C24 C33 89.5(3) . . . . ?
C9 N4 C24 C33 -86.7(3) . . . . ?
C27 C14 C25 C38 -2.1(3) . . . . ?
N2 C14 C25 C38 173.1(2) . . . . ?
C27 C14 C25 C29 177.2(2) . . . . ?
N2 C14 C25 C29 -7.6(3) . . . . ?
C23 C22 C26 C18 -0.8(4) . . . . ?
C16 C18 C26 C22 1.5(3) . . . . ?
C42 C18 C26 C22 -178.6(2) . . . . ?
C25 C14 C27 C58 1.7(3) . . . . ?
N2 C14 C27 C58 -173.5(2) . . . . ?
C25 C14 C27 C34 -176.4(2) . . . . ?
N2 C14 C27 C34 8.4(3) . . . . ?
C36 C11 C28 C48 -0.7(3) . . . . ?
C20 C11 C28 C48 178.4(2) . . . . ?
C36 C11 C28 Zn2 177.66(17) . . . . ?
C20 C11 C28 Zn2 -3.2(2) . . . . ?
C38 C25 C29 C77 99.4(3) . . . . ?
C14 C25 C29 C77 -79.8(3) . . . . ?
C38 C25 C29 C72 -24.3(3) . . . . ?
C14 C25 C29 C72 156.5(2) . . . . ?
C44 C19 C30 C32 -1.0(3) . . . . ?
N3 C19 C30 C32 -179.30(19) . . . . ?
C44 C19 C30 C41 178.9(2) . . . . ?
N3 C19 C30 C41 0.5(3) . . . . ?
C51 C20 C31 C70 -1.0(4) . . . . ?
C11 C20 C31 C70 176.5(2) . . . . ?
C19 C30 C32 C46 1.1(3) . . . . ?
C41 C30 C32 C46 -178.7(2) . . . . ?
C49 C24 C33 C35 -1.2(3) . . . . ?
N4 C24 C33 C35 177.4(2) . . . . ?
C49 C24 C33 C56 176.4(2) . . . . ?
N4 C24 C33 C56 -4.9(3) . . . . ?
C58 C27 C34 C81 -78.6(3) . . . . ?
C14 C27 C34 C81 99.5(3) . . . . ?
C58 C27 C34 C71 43.9(3) . . . . ?
C14 C27 C34 C71 -138.1(2) . . . . ?
C24 C33 C35 C37 0.3(4) . . . . ?
C56 C33 C35 C37 -177.4(2) . . . . ?
C28 C11 C36 C60 -0.4(3) . . . . ?
C20 C11 C36 C60 -179.5(2) . . . . ?
C33 C35 C37 C52 0.6(4) . . . . ?
C14 C25 C38 C59 0.4(4) . . . . ?
C29 C25 C38 C59 -178.9(2) . . . . ?
C13 C21 C40 C65 1.4(4) . . . . ?
Zn1 C21 C40 C65 -175.7(2) . . . . ?
C19 C30 C41 C62 98.3(3) . . . . ?
C32 C30 C41 C62 -81.8(3) . . . . ?
C19 C30 C41 C64 -138.6(2) . . . . ?
C32 C30 C41 C64 41.2(3) . . . . ?
C16 C18 C42 C73 -125.9(2) . . . . ?
C26 C18 C42 C73 54.1(3) . . . . ?
C16 C18 C42 C66 110.6(2) . . . . ?
C26 C18 C42 C66 -69.3(3) . . . . ?
C10 C15 C43 C57 1.3(3) . . . . ?
C13 C15 C43 C57 -177.7(2) . . . . ?
C30 C19 C44 C47 0.4(3) . . . . ?
N3 C19 C44 C47 178.77(19) . . . . ?
C30 C19 C44 C68 178.7(2) . . . . ?
N3 C19 C44 C68 -2.9(3) . . . . ?
C16 C17 C45 C67 156.5(2) . . . . ?
C23 C17 C45 C67 -25.3(3) . . . . ?
C16 C17 C45 C55 -80.1(3) . . . . ?
C23 C17 C45 C55 98.1(2) . . . . ?
C30 C32 C46 C47 -0.7(4) . . . . ?
C32 C46 C47 C44 0.1(4) . . . . ?
C19 C44 C47 C46 0.0(4) . . . . ?
C68 C44 C47 C46 -178.3(2) . . . . ?
C11 C28 C48 C39 0.6(4) . . . . ?
Zn2 C28 C48 C39 -177.22(19) . . . . ?
C60 C39 C48 C28 0.7(4) . . . . ?
C33 C24 C49 C52 1.3(3) . . . . ?
N4 C24 C49 C52 -177.3(2) . . . . ?
C33 C24 C49 C61 -177.2(2) . . . . ?
N4 C24 C49 C61 4.2(3) . . . . ?
C15 C10 C50 C54 -0.7(3) . . . . ?
Zn1 C10 C50 C54 175.83(18) . . . . ?
C31 C20 C51 C74 0.9(4) . . . . ?
C11 C20 C51 C74 -176.8(2) . . . . ?
C31 C20 C51 Zn2 -178.61(18) . . . . ?
C11 C20 C51 Zn2 3.7(2) . . . . ?
C35 C37 C52 C49 -0.5(4) . . . . ?
C24 C49 C52 C37 -0.4(4) . . . . ?
C61 C49 C52 C37 178.1(2) . . . . ?
C21 C13 C53 C63 -0.4(4) . . . . ?
C15 C13 C53 C63 178.5(2) . . . . ?
C10 C50 C54 C57 0.7(4) . . . . ?
C35 C33 C56 C82 70.2(3) . . . . ?
C24 C33 C56 C82 -107.3(3) . . . . ?
C35 C33 C56 C78 -54.2(3) . . . . ?
C24 C33 C56 C78 128.3(2) . . . . ?
C50 C54 C57 C43 0.3(4) . . . . ?
C15 C43 C57 C54 -1.3(4) . . . . ?
C14 C27 C58 C59 0.4(4) . . . . ?
C34 C27 C58 C59 178.6(2) . . . . ?
C27 C58 C59 C38 -2.1(4) . . . . ?
C25 C38 C59 C58 1.7(4) . . . . ?
C48 C39 C60 C36 -1.9(4) . . . . ?
C11 C36 C60 C39 1.8(4) . . . . ?
C52 C49 C61 C69 51.8(3) . . . . ?
C24 C49 C61 C69 -129.7(2) . . . . ?
C52 C49 C61 C75 -71.8(3) . . . . ?
C24 C49 C61 C75 106.7(3) . . . . ?
C13 C53 C63 C65 1.4(4) . . . . ?
C53 C63 C65 C40 -1.0(4) . . . . ?
C21 C40 C65 C63 -0.4(4) . . . . ?
C47 C44 C68 C80 -31.5(3) . . . . ?
C19 C44 C68 C80 150.2(2) . . . . ?
C47 C44 C68 C76 91.7(3) . . . . ?
C19 C44 C68 C76 -86.6(3) . . . . ?
C20 C31 C70 C79 0.3(4) . . . . ?
C20 C51 C74 C79 -0.1(4) . . . . ?
Zn2 C51 C74 C79 179.3(3) . . . . ?
C31 C70 C79 C74 0.6(5) . . . . ?
C51 C74 C79 C70 -0.7(5) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_C49H59NZn
_database_code_depnum_ccdc_archive 'CCDC 2492344'
loop_
_audit_author_name
_audit_author_address
'Yoshimasa Wada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2025-09-30 deposited with the CCDC.	2026-01-15 downloaded from the CCDC.
;
_audit_creation_date             2025-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        C49H59NZn
_chemical_formula_moiety         'C35 H43 N Zn, 2(C7 H8)'
_chemical_formula_sum            'C49 H59 N Zn'
_chemical_formula_weight         727.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn N C44 H50'
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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.0503(4)
_cell_length_b                   18.7163(5)
_cell_length_c                   26.6927(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8018.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    32530
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.5770
_cell_measurement_theta_min      2.6150
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.564
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            103801
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.987
_diffrn_reflns_theta_min         2.632
_diffrn_ambient_temperature      173
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  28.00   0.50   41.53    --    3.94  78.00  31.00   52
  2  ω    -73.00   4.00   0.50   41.53    --   -2.84 -38.00 -60.00  154
  3  ω    -66.00 -17.00   0.50   41.53    --    3.94 -38.00-120.00   98
  4  ω    -52.00 -27.00   0.50   41.53    --   -2.69 -78.00 -92.00   50
  5  ω    -11.00  14.00   0.50   41.53    --    3.94 -99.00 150.00   50
  6  ω    -67.00  12.00   0.50   41.53    --    3.94 -38.00  30.00  158
  7  ω    -52.00 -27.00   0.50   41.53    --   -2.69 -78.00 -92.00   50
  8  ω    -56.00 -31.00   0.50   41.53    --   -2.69 -55.00 122.00   50
  9  ω      5.00  30.00   0.50   41.53    --    3.94  78.00  31.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0321280000
_diffrn_orient_matrix_UB_12      0.0090140000
_diffrn_orient_matrix_UB_13      0.0171105000
_diffrn_orient_matrix_UB_21      -0.0190082000
_diffrn_orient_matrix_UB_22      0.0336902000
_diffrn_orient_matrix_UB_23      0.0041889000
_diffrn_orient_matrix_UB_31      -0.0236299000
_diffrn_orient_matrix_UB_32      -0.0148455000
_diffrn_orient_matrix_UB_33      0.0199013000
_diffrn_oxdiff_ac3_digest_hkl    41e2730cf24e6fc712178c6b12cfc444685bc0
_diffrn_oxdiff_digest_hkl        
;
43ed099d18558a4a43648ce04f1188d4ab232d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8322
_reflns_number_total             11104
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         11104
_refine_ls_number_restraints     352
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.189
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1626
_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
 C17-C56 \\sim C56-C51 \\sim C51-C53 \\sim C53-C54 \\sim C54-C55 \\sim C55-C17
 with sigma of 0.02
 C17-C54 \\sim C17-C51 \\sim C55-C53 \\sim C56-C55 \\sim C51-C54 \\sim C56-C53
 with sigma of 0.04
 C52-C55 \\sim C52-C56
 with sigma of 0.04
 C52-C17 \\sim C44-C45
 with sigma of 0.02
 C17-C56 \\sim C45-C50
 with sigma of 0.02
 C17-C55 \\sim C45-C46
 with sigma of 0.02
 C56-C51 \\sim C50-C49
 with sigma of 0.02
 C51-C53 \\sim C49-C48
 with sigma of 0.02
 C53-C54 \\sim C48-C47
 with sigma of 0.02
 C54-C55 \\sim C47-C46
 with sigma of 0.02
 C52-C56 \\sim C44-C50
 with sigma of 0.04
 C52-C55 \\sim C44-C46
 with sigma of 0.04
 C17-C51 \\sim C45-C49
 with sigma of 0.04
 C17-C54 \\sim C45-C47
 with sigma of 0.04
 C56-C53 \\sim C50-C48
 with sigma of 0.04
 C56-C55 \\sim C50-C46
 with sigma of 0.04
 C51-C54 \\sim C49-C47
 with sigma of 0.04
 C53-C55 \\sim C48-C46
 with sigma of 0.04
 C38-C39 \\sim C39-C40 \\sim C40-C41 \\sim C41-C42 \\sim C42-C43 \\sim C43-C38
 with sigma of 0.02
 C38-C42 \\sim C38-C40 \\sim C43-C41 \\sim C39-C43 \\sim C40-C42 \\sim C39-C41
 with sigma of 0.04
 C37-C43 \\sim C37-C39
 with sigma of 0.04
3. Restrained planarity
 C52, C17, C56, C51, C53, C54, C55
 with sigma of 0.1
 C37, C38, C39, C40, C41, C42, C43
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C52 \\sim C17 \\sim C56 \\sim C51 \\sim C53 \\sim C54 \\sim C55: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C52, C17, C56, C51, C53, C54, C55
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37, C38, C39, C40, C41, C42, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45)=Sof(C50)=Sof(H50)=Sof(C49)=
 Sof(H49)=Sof(C48)=Sof(H48)=Sof(C47)=Sof(H47)=Sof(C46)=Sof(H46)=1-FVAR(1)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C17)=Sof(C56)=Sof(H56)=Sof(C51)=
 Sof(H51)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(H55)=FVAR(1)
7.a Free rotating group:
 C52(C17,C56,C51,C53,C54,C55), C44(C45,C50,C49,C48,C47,C46), C37(C38,C39,C40,
 C41,C42,C43)
7.b Ternary CH refined with riding coordinates:
 C31(H31), C34(H34)
7.c Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C24(H24A,H24B), C20(H20A,H20B), C23(H23A,H23B), C21(H21A,
 H21B), C22(H22A,H22B)
7.d Aromatic/amide H refined with riding coordinates:
 C29(H29), C13(H13), C4(H4), C27(H27), C28(H28), C12(H12), C7(H7), C10(H10),
 C11(H11), C5(H5), C6(H6), C56(H56), C51(H51), C53(H53), C54(H54), C55(H55),
 C50(H50), C49(H49), C48(H48), C47(H47), C46(H46), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43)
7.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C35(H35A,H35B,H35C), C33(H33A,H33B,H33C), C19(H19A,H19B,
 H19C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C52(H52A,H52B,H52C), C44(H44A,
 H44B,H44C), C37(H37A,H37B,H37C)
;
_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
Zn1 Zn 0.35857(2) 0.23091(2) 0.51259(2) 0.02718(9) Uani 1 1 d . . . . .
N1 N 0.39234(9) 0.26650(7) 0.40356(5) 0.0238(3) Uani 1 1 d . . . . .
C1 C 0.34219(10) 0.26354(8) 0.44180(6) 0.0236(3) Uani 1 1 d . . . . .
C3 C 0.33347(11) 0.14043(10) 0.54939(7) 0.0305(4) Uani 1 1 d . . . . .
C14 C 0.25679(10) 0.29037(9) 0.42663(6) 0.0246(3) Uani 1 1 d . . . . .
C30 C 0.53752(11) 0.30418(10) 0.41554(6) 0.0299(4) Uani 1 1 d . . . . .
C25 C 0.48062(10) 0.24826(10) 0.40599(6) 0.0256(3) Uani 1 1 d . . . . .
C2 C 0.37137(11) 0.28206(10) 0.57829(7) 0.0286(4) Uani 1 1 d . . . . .
C15 C 0.26947(11) 0.32011(11) 0.37313(7) 0.0330(4) Uani 1 1 d . . . . .
H15A H 0.223372 0.304673 0.350995 0.040 Uiso 1 1 calc R U . . .
H15B H 0.270886 0.372987 0.373737 0.040 Uiso 1 1 calc R U . . .
C9 C 0.34229(10) 0.15477(10) 0.60137(7) 0.0304(4) Uani 1 1 d . . . . .
C29 C 0.62253(12) 0.28794(12) 0.41309(8) 0.0371(4) Uani 1 1 d . . . . .
H29 H 0.662348 0.324571 0.418901 0.045 Uiso 1 1 calc R U . . .
C26 C 0.50695(10) 0.17790(10) 0.39799(7) 0.0308(4) Uani 1 1 d . . . . .
C24 C 0.19390(11) 0.22805(9) 0.42890(8) 0.0318(4) Uani 1 1 d . . . . .
H24A H 0.209602 0.191467 0.403827 0.038 Uiso 1 1 calc R U . . .
H24B H 0.196396 0.205608 0.462449 0.038 Uiso 1 1 calc R U . . .
C20 C 0.22837(11) 0.34830(10) 0.46399(7) 0.0312(4) Uani 1 1 d . . . . .
H20A H 0.231134 0.328903 0.498454 0.037 Uiso 1 1 calc R U . . .
H20B H 0.266796 0.389580 0.462009 0.037 Uiso 1 1 calc R U . . .
C31 C 0.51112(12) 0.37838(10) 0.43255(7) 0.0350(4) Uani 1 1 d . . . . .
H31 H 0.450078 0.383721 0.426050 0.042 Uiso 1 1 calc R U . . .
C16 C 0.35278(11) 0.29039(12) 0.35410(7) 0.0306(4) Uani 1 1 d . . . . .
C8 C 0.35927(10) 0.23077(10) 0.61665(7) 0.0299(4) Uani 1 1 d . . . . .
C13 C 0.30914(12) 0.07090(10) 0.53571(8) 0.0383(4) Uani 1 1 d . . . . .
H13 H 0.302119 0.060130 0.501192 0.046 Uiso 1 1 calc R U . . .
C4 C 0.37771(12) 0.35379(11) 0.59249(7) 0.0346(4) Uani 1 1 d . . . . .
H4 H 0.385320 0.388960 0.567237 0.041 Uiso 1 1 calc R U . . .
C27 C 0.59293(11) 0.16533(11) 0.39597(8) 0.0379(4) Uani 1 1 d . . . . .
H27 H 0.612546 0.118196 0.390019 0.045 Uiso 1 1 calc R U . . .
C34 C 0.44952(12) 0.11323(10) 0.39618(9) 0.0411(5) Uani 1 1 d . . . . .
H34 H 0.390494 0.130298 0.396927 0.049 Uiso 1 1 calc R U . . .
C28 C 0.64952(12) 0.21962(13) 0.40239(9) 0.0409(5) Uani 1 1 d . . . . .
H28 H 0.707452 0.210104 0.399457 0.049 Uiso 1 1 calc R U . . .
C23 C 0.10473(12) 0.25318(13) 0.41865(8) 0.0409(5) Uani 1 1 d . . . . .
H23A H 0.100848 0.270973 0.383805 0.049 Uiso 1 1 calc R U . . .
H23B H 0.066163 0.212190 0.422077 0.049 Uiso 1 1 calc R U . . .
C12 C 0.29503(13) 0.01757(11) 0.57065(9) 0.0444(5) Uani 1 1 d . . . . .
H12 H 0.277658 -0.028529 0.560037 0.053 Uiso 1 1 calc R U . . .
C7 C 0.35658(13) 0.25292(14) 0.66674(8) 0.0413(5) Uani 1 1 d . . . . .
H7 H 0.349961 0.218351 0.692500 0.050 Uiso 1 1 calc R U . . .
C21 C 0.13968(12) 0.37350(12) 0.45324(9) 0.0414(5) Uani 1 1 d . . . . .
H21A H 0.123187 0.409494 0.478542 0.050 Uiso 1 1 calc R U . . .
H21B H 0.137868 0.396589 0.419886 0.050 Uiso 1 1 calc R U . . .
C10 C 0.32972(13) 0.09996(11) 0.63620(8) 0.0406(4) Uani 1 1 d . . . . .
H10 H 0.337285 0.109429 0.670873 0.049 Uiso 1 1 calc R U . . .
C22 C 0.07848(11) 0.31186(13) 0.45437(8) 0.0440(5) Uani 1 1 d . . . . .
H22A H 0.075230 0.292416 0.488803 0.053 Uiso 1 1 calc R U . . .
H22B H 0.022417 0.329338 0.444941 0.053 Uiso 1 1 calc R U . . .
C11 C 0.30627(14) 0.03163(11) 0.62083(9) 0.0466(5) Uani 1 1 d . . . . .
H11 H 0.298073 -0.005095 0.644901 0.056 Uiso 1 1 calc R U . . .
C5 C 0.37328(14) 0.37543(13) 0.64215(9) 0.0447(5) Uani 1 1 d . . . . .
H5 H 0.376956 0.424646 0.650566 0.054 Uiso 1 1 calc R U . . .
C18 C 0.40448(13) 0.34627(13) 0.32707(8) 0.0444(5) Uani 1 1 d . . . . .
H18A H 0.410340 0.388588 0.348403 0.067 Uiso 1 1 calc R U . . .
H18B H 0.376751 0.359628 0.295732 0.067 Uiso 1 1 calc R U . . .
H18C H 0.459734 0.326679 0.319628 0.067 Uiso 1 1 calc R U . . .
C6 C 0.36344(14) 0.32450(14) 0.67927(8) 0.0488(6) Uani 1 1 d . . . . .
H6 H 0.361394 0.338669 0.713426 0.059 Uiso 1 1 calc R U . . .
C35 C 0.46517(15) 0.06685(12) 0.44275(10) 0.0532(6) Uani 1 1 d . . . . .
H35A H 0.522412 0.048656 0.442016 0.080 Uiso 1 1 calc R U . . .
H35B H 0.426085 0.026619 0.442926 0.080 Uiso 1 1 calc R U . . .
H35C H 0.456989 0.095683 0.472995 0.080 Uiso 1 1 calc R U . . .
C33 C 0.52566(17) 0.38517(12) 0.48890(8) 0.0472(5) Uani 1 1 d . . . . .
H33A H 0.494509 0.347742 0.506452 0.071 Uiso 1 1 calc R U . . .
H33B H 0.506579 0.432167 0.500324 0.071 Uiso 1 1 calc R U . . .
H33C H 0.585236 0.379971 0.496076 0.071 Uiso 1 1 calc R U . . .
C19 C 0.34166(17) 0.22544(13) 0.32021(9) 0.0499(6) Uani 1 1 d . . . . .
H19A H 0.396443 0.206312 0.311091 0.075 Uiso 1 1 calc R U . . .
H19B H 0.311694 0.239582 0.289798 0.075 Uiso 1 1 calc R U . . .
H19C H 0.309714 0.188706 0.337969 0.075 Uiso 1 1 calc R U . . .
C32 C 0.55698(16) 0.43828(12) 0.40454(9) 0.0519(6) Uani 1 1 d . . . . .
H32A H 0.616832 0.435022 0.411421 0.078 Uiso 1 1 calc R U . . .
H32B H 0.536050 0.484738 0.415871 0.078 Uiso 1 1 calc R U . . .
H32C H 0.547314 0.433302 0.368459 0.078 Uiso 1 1 calc R U . . .
C36 C 0.46230(16) 0.06875(14) 0.34913(11) 0.0626(7) Uani 1 1 d . . . . .
H36A H 0.454649 0.098986 0.319508 0.094 Uiso 1 1 calc R U . . .
H36B H 0.421683 0.029673 0.348483 0.094 Uiso 1 1 calc R U . . .
H36C H 0.518821 0.048938 0.349072 0.094 Uiso 1 1 calc R U . . .
C52 C 0.3331(4) 0.5356(4) 0.24558(11) 0.130(4) Uani 0.565(5) 1 d DG U P A 1
H52A H 0.299278 0.495047 0.234426 0.195 Uiso 0.565(5) 1 calc R U P A 1
H52B H 0.390323 0.529878 0.233457 0.195 Uiso 0.565(5) 1 calc R U P A 1
H52C H 0.309597 0.580031 0.232166 0.195 Uiso 0.565(5) 1 calc R U P A 1
C17 C 0.3332(2) 0.5387(2) 0.30195(11) 0.0781(17) Uani 0.565(5) 1 d DG U P A 1
C56 C 0.26321(18) 0.5191(2) 0.32950(14) 0.0620(17) Uani 0.565(5) 1 d DG U P A 1
H56 H 0.214772 0.503195 0.312333 0.074 Uiso 0.565(5) 1 calc R U P A 1
C51 C 0.26250(17) 0.52207(19) 0.38106(14) 0.0560(13) Uani 0.565(5) 1 d DG U P A
1
H51 H 0.214036 0.508446 0.399123 0.067 Uiso 0.565(5) 1 calc R U P A 1
C53 C 0.3331(2) 0.54515(19) 0.40650(11) 0.0543(14) Uani 0.565(5) 1 d DG U P A 1
H53 H 0.333127 0.547513 0.442051 0.065 Uiso 0.565(5) 1 calc R U P A 1
C54 C 0.40324(17) 0.5646(2) 0.37975(13) 0.0622(14) Uani 0.565(5) 1 d DG U P A 1
H54 H 0.451692 0.580157 0.397058 0.075 Uiso 0.565(5) 1 calc R U P A 1
C55 C 0.40341(18) 0.5618(2) 0.32812(13) 0.070(2) Uani 0.565(5) 1 d DG U P A 1
H55 H 0.451905 0.575632 0.310184 0.083 Uiso 0.565(5) 1 calc R U P A 1
C44 C 0.3136(5) 0.5278(4) 0.40839(19) 0.120(6) Uani 0.435(5) 1 d DG . P A 2
H44A H 0.265883 0.555686 0.420297 0.180 Uiso 0.435(5) 1 calc R U P A 2
H44B H 0.363054 0.540103 0.428115 0.180 Uiso 0.435(5) 1 calc R U P A 2
H44C H 0.301631 0.476717 0.412146 0.180 Uiso 0.435(5) 1 calc R U P A 2
C45 C 0.3293(3) 0.5444(2) 0.35399(18) 0.070(2) Uani 0.435(5) 1 d DG . P A 2
C50 C 0.2716(3) 0.5263(4) 0.3172(2) 0.086(4) Uani 0.435(5) 1 d DG . P A 2
H50 H 0.221267 0.503278 0.326789 0.104 Uiso 0.435(5) 1 calc R U P A 2
C49 C 0.2856(4) 0.5409(5) 0.2673(2) 0.124(4) Uani 0.435(5) 1 d DG . P A 2
H49 H 0.245267 0.528125 0.242823 0.148 Uiso 0.435(5) 1 calc R U P A 2
C48 C 0.3590(5) 0.5745(4) 0.25306(18) 0.119(4) Uani 0.435(5) 1 d DG . P A 2
H48 H 0.369339 0.584712 0.218743 0.143 Uiso 0.435(5) 1 calc R U P A 2
C47 C 0.4171(4) 0.5931(4) 0.2890(2) 0.115(4) Uani 0.435(5) 1 d DG . P A 2
H47 H 0.467177 0.616353 0.279319 0.138 Uiso 0.435(5) 1 calc R U P A 2
C46 C 0.4027(3) 0.5781(4) 0.3389(2) 0.072(3) Uani 0.435(5) 1 d DG . P A 2
H46 H 0.443186 0.590950 0.363242 0.087 Uiso 0.435(5) 1 calc R U P A 2
C37 C 0.6323(3) 0.20326(14) 0.2558(2) 0.452(12) Uani 1 1 d DG U . . .
H37A H 0.603288 0.183139 0.284834 0.679 Uiso 1 1 calc R U . . .
H37B H 0.692500 0.196636 0.259787 0.679 Uiso 1 1 calc R U . . .
H37C H 0.613638 0.178880 0.225278 0.679 Uiso 1 1 calc R U . . .
C38 C 0.61306(17) 0.28180(14) 0.25180(11) 0.1115(15) Uani 1 1 d DG U . . .
C39 C 0.55525(15) 0.3072(2) 0.21724(8) 0.146(2) Uani 1 1 d DG U . . .
H39 H 0.527345 0.274256 0.196004 0.175 Uiso 1 1 calc R U . . .
C40 C 0.53752(13) 0.3790(3) 0.21308(8) 0.170(3) Uani 1 1 d DG U . . .
H40 H 0.497815 0.395169 0.189247 0.204 Uiso 1 1 calc R U . . .
C41 C 0.57808(17) 0.42757(16) 0.24396(12) 0.140(2) Uani 1 1 d DG U . . .
H41 H 0.566398 0.477179 0.241281 0.168 Uiso 1 1 calc R U . . .
C42 C 0.63549(15) 0.40337(15) 0.27859(9) 0.0907(11) Uani 1 1 d DG U . . .
H42 H 0.663050 0.436486 0.299870 0.109 Uiso 1 1 calc R U . . .
C43 C 0.65306(12) 0.33142(16) 0.28248(8) 0.0847(10) Uani 1 1 d DG U . . .
H43 H 0.692865 0.315489 0.306337 0.102 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C1 2.0032(17) . ?
Zn1 C3 1.9987(18) . ?
Zn1 C2 2.009(2) . ?
N1 C1 1.301(2) . ?
N1 C25 1.459(2) . ?
N1 C16 1.532(2) . ?
C1 C14 1.515(2) . ?
C3 C9 1.420(3) . ?
C3 C13 1.407(3) . ?
C14 C15 1.546(2) . ?
C14 C24 1.544(2) . ?
C14 C20 1.542(2) . ?
C30 C25 1.412(2) . ?
C30 C29 1.399(3) . ?
C30 C31 1.521(3) . ?
C25 C26 1.400(3) . ?
C2 C8 1.417(3) . ?
C2 C4 1.399(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.535(2) . ?
C9 C8 1.505(3) . ?
C9 C10 1.399(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.380(3) . ?
C26 C27 1.401(2) . ?
C26 C34 1.522(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.531(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.527(2) . ?
C31 H31 1.0000 . ?
C31 C33 1.527(3) . ?
C31 C32 1.535(3) . ?
C16 C18 1.517(3) . ?
C16 C19 1.526(3) . ?
C8 C7 1.401(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(3) . ?
C34 H34 1.0000 . ?
C34 C35 1.537(3) . ?
C34 C36 1.521(3) . ?
C28 H28 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.514(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.377(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.385(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.515(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C11 H11 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.384(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C6 H6 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C17 1.5057 . ?
C17 C56 1.3915 . ?
C17 C55 1.3949 . ?
C56 H56 0.9500 . ?
C56 C51 1.3775 . ?
C51 H51 0.9500 . ?
C51 C53 1.3897 . ?
C53 H53 0.9500 . ?
C53 C54 1.3823 . ?
C54 H54 0.9500 . ?
C54 C55 1.3792 . ?
C55 H55 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C45 1.5065 . ?
C45 C50 1.3919 . ?
C45 C46 1.3948 . ?
C50 H50 0.9500 . ?
C50 C49 1.3793 . ?
C49 H49 0.9500 . ?
C49 C48 1.3899 . ?
C48 H48 0.9500 . ?
C48 C47 1.3815 . ?
C47 H47 0.9500 . ?
C47 C46 1.3806 . ?
C46 H46 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.5058 . ?
C38 C39 1.3922 . ?
C38 C43 1.3948 . ?
C39 H39 0.9500 . ?
C39 C40 1.3777 . ?
C40 H40 0.9500 . ?
C40 C41 1.3891 . ?
C41 H41 0.9500 . ?
C41 C42 1.3816 . ?
C42 H42 0.9500 . ?
C42 C43 1.3798 . ?
C43 H43 0.9500 . ?

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
C1 Zn1 C2 133.77(7) . . ?
C3 Zn1 C1 134.06(7) . . ?
C3 Zn1 C2 89.74(8) . . ?
C1 N1 C25 123.78(14) . . ?
C1 N1 C16 115.61(14) . . ?
C25 N1 C16 120.61(13) . . ?
N1 C1 Zn1 132.21(13) . . ?
N1 C1 C14 109.63(14) . . ?
C14 C1 Zn1 118.16(12) . . ?
C9 C3 Zn1 107.45(13) . . ?
C13 C3 Zn1 135.41(15) . . ?
C13 C3 C9 117.13(17) . . ?
C1 C14 C15 104.31(13) . . ?
C1 C14 C24 109.31(14) . . ?
C1 C14 C20 109.14(13) . . ?
C24 C14 C15 113.22(14) . . ?
C20 C14 C15 112.52(14) . . ?
C20 C14 C24 108.20(14) . . ?
C25 C30 C31 123.39(16) . . ?
C29 C30 C25 117.46(17) . . ?
C29 C30 C31 118.93(16) . . ?
C30 C25 N1 117.56(16) . . ?
C26 C25 N1 120.44(15) . . ?
C26 C25 C30 121.98(16) . . ?
C8 C2 Zn1 107.10(14) . . ?
C4 C2 Zn1 134.55(15) . . ?
C4 C2 C8 117.68(18) . . ?
C14 C15 H15A 110.4 . . ?
C14 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C16 C15 C14 106.85(14) . . ?
C16 C15 H15A 110.4 . . ?
C16 C15 H15B 110.4 . . ?
C3 C9 C8 117.48(16) . . ?
C10 C9 C3 119.75(18) . . ?
C10 C9 C8 122.63(18) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.13(18) . . ?
C28 C29 H29 119.4 . . ?
C25 C26 C27 117.47(17) . . ?
C25 C26 C34 124.77(15) . . ?
C27 C26 C34 117.51(17) . . ?
C14 C24 H24A 109.2 . . ?
C14 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C23 C24 C14 111.85(15) . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C14 C20 H20A 109.3 . . ?
C14 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 C14 111.81(15) . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C30 C31 H31 108.2 . . ?
C30 C31 C33 109.11(17) . . ?
C30 C31 C32 112.81(17) . . ?
C33 C31 H31 108.2 . . ?
C33 C31 C32 110.21(17) . . ?
C32 C31 H31 108.2 . . ?
N1 C16 C15 100.46(13) . . ?
C18 C16 N1 112.60(15) . . ?
C18 C16 C15 112.57(17) . . ?
C18 C16 C19 109.34(18) . . ?
C19 C16 N1 109.09(17) . . ?
C19 C16 C15 112.53(17) . . ?
C2 C8 C9 118.00(17) . . ?
C7 C8 C2 119.58(19) . . ?
C7 C8 C9 122.20(18) . . ?
C3 C13 H13 118.7 . . ?
C12 C13 C3 122.5(2) . . ?
C12 C13 H13 118.7 . . ?
C2 C4 H4 118.8 . . ?
C5 C4 C2 122.4(2) . . ?
C5 C4 H4 118.8 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.49(19) . . ?
C28 C27 H27 119.3 . . ?
C26 C34 H34 108.6 . . ?
C26 C34 C35 108.94(17) . . ?
C35 C34 H34 108.6 . . ?
C36 C34 C26 112.32(18) . . ?
C36 C34 H34 108.6 . . ?
C36 C34 C35 109.68(19) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.25(18) . . ?
C27 C28 H28 119.9 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C22 C23 C24 111.75(16) . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.7(2) . . ?
C11 C12 H12 120.1 . . ?
C8 C7 H7 119.5 . . ?
C6 C7 C8 120.9(2) . . ?
C6 C7 H7 119.5 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C20 111.43(17) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C23 C22 C21 111.06(17) . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C12 C11 C10 119.78(19) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 H5 120.4 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C17 C52 H52A 109.5 . . ?
C17 C52 H52B 109.5 . . ?
C17 C52 H52C 109.5 . . ?
C56 C17 C52 121.2 . . ?
C56 C17 C55 118.0 . . ?
C55 C17 C52 120.9 . . ?
C17 C56 H56 119.2 . . ?
C51 C56 C17 121.6 . . ?
C51 C56 H56 119.2 . . ?
C56 C51 H51 120.2 . . ?
C56 C51 C53 119.6 . . ?
C53 C51 H51 120.2 . . ?
C51 C53 H53 120.2 . . ?
C54 C53 C51 119.6 . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.5 . . ?
C55 C54 H54 119.8 . . ?
C17 C55 H55 119.6 . . ?
C54 C55 C17 120.7 . . ?
C54 C55 H55 119.6 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
C50 C45 C44 121.1 . . ?
C50 C45 C46 118.0 . . ?
C46 C45 C44 120.9 . . ?
C45 C50 H50 119.2 . . ?
C49 C50 C45 121.6 . . ?
C49 C50 H50 119.2 . . ?
C50 C49 H49 120.3 . . ?
C50 C49 C48 119.5 . . ?
C48 C49 H49 120.3 . . ?
C49 C48 H48 120.1 . . ?
C47 C48 C49 119.7 . . ?
C47 C48 H48 120.1 . . ?
C48 C47 H47 119.8 . . ?
C46 C47 C48 120.4 . . ?
C46 C47 H47 119.8 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8 . . ?
C47 C46 H46 119.6 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
C39 C38 C37 121.1 . . ?
C39 C38 C43 117.9 . . ?
C43 C38 C37 121.0 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.6 . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.7 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4 . . ?
C43 C42 H42 119.8 . . ?
C38 C43 H43 119.6 . . ?
C42 C43 C38 120.8 . . ?
C42 C43 H43 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 C1 C14 C15 172.57(11) . . . . ?
Zn1 C1 C14 C24 -66.06(16) . . . . ?
Zn1 C1 C14 C20 52.10(16) . . . . ?
Zn1 C3 C9 C8 5.31(18) . . . . ?
Zn1 C3 C9 C10 -178.84(14) . . . . ?
Zn1 C3 C13 C12 -179.31(16) . . . . ?
Zn1 C2 C8 C9 0.99(18) . . . . ?
Zn1 C2 C8 C7 -173.79(14) . . . . ?
Zn1 C2 C4 C5 169.72(16) . . . . ?
N1 C1 C14 C15 -7.73(18) . . . . ?
N1 C1 C14 C24 113.64(15) . . . . ?
N1 C1 C14 C20 -128.20(15) . . . . ?
N1 C25 C26 C27 173.87(16) . . . . ?
N1 C25 C26 C34 -12.1(3) . . . . ?
C1 N1 C25 C30 -92.5(2) . . . . ?
C1 N1 C25 C26 88.8(2) . . . . ?
C1 N1 C16 C15 13.7(2) . . . . ?
C1 N1 C16 C18 133.63(17) . . . . ?
C1 N1 C16 C19 -104.78(18) . . . . ?
C1 C14 C15 C16 15.96(18) . . . . ?
C1 C14 C24 C23 174.73(15) . . . . ?
C1 C14 C20 C21 -175.50(15) . . . . ?
C3 C9 C8 C2 -4.5(2) . . . . ?
C3 C9 C8 C7 170.15(17) . . . . ?
C3 C9 C10 C11 -1.8(3) . . . . ?
C3 C13 C12 C11 -1.2(3) . . . . ?
C14 C15 C16 N1 -17.15(18) . . . . ?
C14 C15 C16 C18 -137.15(16) . . . . ?
C14 C15 C16 C19 98.74(19) . . . . ?
C14 C24 C23 C22 -56.2(2) . . . . ?
C14 C20 C21 C22 57.3(2) . . . . ?
C30 C25 C26 C27 -4.7(3) . . . . ?
C30 C25 C26 C34 169.27(18) . . . . ?
C30 C29 C28 C27 -2.7(3) . . . . ?
C25 N1 C1 Zn1 -3.8(2) . . . . ?
C25 N1 C1 C14 176.51(14) . . . . ?
C25 N1 C16 C15 -166.74(14) . . . . ?
C25 N1 C16 C18 -46.8(2) . . . . ?
C25 N1 C16 C19 74.8(2) . . . . ?
C25 C30 C29 C28 -0.8(3) . . . . ?
C25 C30 C31 C33 101.6(2) . . . . ?
C25 C30 C31 C32 -135.60(19) . . . . ?
C25 C26 C27 C28 1.1(3) . . . . ?
C25 C26 C34 C35 -110.5(2) . . . . ?
C25 C26 C34 C36 127.8(2) . . . . ?
C2 C8 C7 C6 1.7(3) . . . . ?
C2 C4 C5 C6 1.0(3) . . . . ?
C15 C14 C24 C23 -69.46(19) . . . . ?
C15 C14 C20 C21 69.21(19) . . . . ?
C9 C3 C13 C12 -0.8(3) . . . . ?
C9 C8 C7 C6 -172.88(18) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C29 C30 C25 N1 -174.02(15) . . . . ?
C29 C30 C25 C26 4.6(3) . . . . ?
C29 C30 C31 C33 -72.9(2) . . . . ?
C29 C30 C31 C32 50.0(2) . . . . ?
C26 C27 C28 C29 2.6(3) . . . . ?
C24 C14 C15 C16 -102.77(17) . . . . ?
C24 C14 C20 C21 -56.65(19) . . . . ?
C24 C23 C22 C21 54.6(2) . . . . ?
C20 C14 C15 C16 134.14(15) . . . . ?
C20 C14 C24 C23 55.98(19) . . . . ?
C20 C21 C22 C23 -55.1(2) . . . . ?
C31 C30 C25 N1 11.5(2) . . . . ?
C31 C30 C25 C26 -169.88(17) . . . . ?
C31 C30 C29 C28 173.95(19) . . . . ?
C16 N1 C1 Zn1 175.75(13) . . . . ?
C16 N1 C1 C14 -3.9(2) . . . . ?
C16 N1 C25 C30 87.88(19) . . . . ?
C16 N1 C25 C26 -90.8(2) . . . . ?
C8 C2 C4 C5 0.6(3) . . . . ?
C8 C9 C10 C11 173.79(18) . . . . ?
C8 C7 C6 C5 -0.1(3) . . . . ?
C13 C3 C9 C8 -173.61(15) . . . . ?
C13 C3 C9 C10 2.2(3) . . . . ?
C13 C12 C11 C10 1.6(3) . . . . ?
C4 C2 C8 C9 172.92(15) . . . . ?
C4 C2 C8 C7 -1.9(3) . . . . ?
C4 C5 C6 C7 -1.2(3) . . . . ?
C27 C26 C34 C35 63.5(2) . . . . ?
C27 C26 C34 C36 -58.2(3) . . . . ?
C34 C26 C27 C28 -173.4(2) . . . . ?
C10 C9 C8 C2 179.78(17) . . . . ?
C10 C9 C8 C7 -5.6(3) . . . . ?
C52 C17 C56 C51 -179.6 . . . . ?
C52 C17 C55 C54 179.8 . . . . ?
C17 C56 C51 C53 -0.1 . . . . ?
C56 C17 C55 C54 0.2 . . . . ?
C56 C51 C53 C54 -0.2 . . . . ?
C51 C53 C54 C55 0.4 . . . . ?
C53 C54 C55 C17 -0.4 . . . . ?
C55 C17 C56 C51 0.0 . . . . ?
C44 C45 C50 C49 -179.6 . . . . ?
C44 C45 C46 C47 179.8 . . . . ?
C45 C50 C49 C48 0.1 . . . . ?
C50 C45 C46 C47 0.2 . . . . ?
C50 C49 C48 C47 -0.2 . . . . ?
C49 C48 C47 C46 0.4 . . . . ?
C48 C47 C46 C45 -0.4 . . . . ?
C46 C45 C50 C49 0.0 . . . . ?
C37 C38 C39 C40 -179.6 . . . . ?
C37 C38 C43 C42 179.7 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C38 C43 C42 0.1 . . . . ?
C39 C40 C41 C42 -0.2 . . . . ?
C40 C41 C42 C43 0.4 . . . . ?
C41 C42 C43 C38 -0.3 . . . . ?
C43 C38 C39 C40 0.0 . . . . ?

_olex2_submission_original_sample_id C49H59NZn
_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 1.803
_oxdiff_exptl_absorpt_empirical_full_min 0.413
####################################################################### 
# 
# 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_C37H48NOZn
_database_code_depnum_ccdc_archive 'CCDC 2492350'
loop_
_audit_author_name
_audit_author_address
'Yoshimasa Wada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2025-09-30 deposited with the CCDC.	2026-01-15 downloaded from the CCDC.
;
_audit_creation_date             2025-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            C37H48NOZn
_chemical_name_systematic        C37H48NOZn
_chemical_formula_moiety         'C35 H43 N Zn, C2 H5 O'
_chemical_formula_sum            'C37 H48 N O Zn'
_chemical_formula_weight         588.13
_chemical_melting_point          ?
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8577(4)
_cell_length_b                   16.6434(4)
_cell_length_c                   14.0019(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.432(3)
_cell_angle_gamma                90
_cell_volume                     3226.48(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12365
_cell_measurement_temperature    173
_cell_measurement_theta_max      31.2400
_cell_measurement_theta_min      2.8400
_cell_oxdiff_angle_alpha         89.9876(17)
_cell_oxdiff_angle_beta          92.4205(17)
_cell_oxdiff_angle_gamma         90.0124(16)
_cell_oxdiff_length_a            13.8610(3)
_cell_oxdiff_length_b            16.6380(3)
_cell_oxdiff_length_c            14.0030(3)
_cell_oxdiff_measurement_reflns_used 12365
_cell_oxdiff_volume              3226.48(11)
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.694
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31163
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.097
_diffrn_reflns_theta_min         2.848
_diffrn_ambient_temperature      173
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  30.00   0.50    0.77    --    4.25 -99.00 150.00   80
  2  ω     -8.00  18.00   0.50    0.77    --    4.25 -99.00  30.00   52
  3  ω    -11.00  35.00   0.50    0.77    --    4.25 -99.00 -90.00   92
  4  ω    -25.00  17.00   0.50    0.77    --    4.25 -64.00 -64.00   84
  5  ω    -67.00 -42.00   0.50    0.77    --    4.25 -64.00 -64.00   50
  6  ω    -11.00  70.00   0.50    0.77    --    4.25  64.00  71.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0326850000
_diffrn_orient_matrix_UB_12      -0.0316802000
_diffrn_orient_matrix_UB_13      -0.0115805000
_diffrn_orient_matrix_UB_21      -0.0128437000
_diffrn_orient_matrix_UB_22      -0.0020161000
_diffrn_orient_matrix_UB_23      0.0484402000
_diffrn_orient_matrix_UB_31      -0.0372829000
_diffrn_orient_matrix_UB_32      0.0284557000
_diffrn_orient_matrix_UB_33      -0.0094764000
_diffrn_oxdiff_digest_hkl        
;
43899eb017a7e84084477a17113fef510dc175
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6608
_reflns_number_total             8305
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         8305
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      0.950
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1289
_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. Rigid bond restraints
 C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(C10)
Uanis(C8) = Uanis(C9)
4.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33)
4.b Secondary CH2 refined with riding coordinates:
 C23(H23a,H23b), C5(H5a,H5b), C19(H19a,H19b), C20(H20a,H20b), C22(H22a,H22b),
 C21(H21a,H21b), C37(H37a,H37b)
4.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C28(H28), C27(H27), C13(H13), C7(H7), C8(H8), C16(H16), C15(H15),
 C14(H14), C9(H9), C10(H10)
4.d Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C31(H31a,H31b,H31c), C32(H32a,H32b,
 H32c), C36(H36a,H36b,H36c), C35(H35a,H35b,H35c), C34(H34a,H34b,H34c)
;
_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
Zn1 Zn 0.31640(2) 0.27284(2) 0.35666(2) 0.03347(9) Uani 1 1 d . . . . .
N1 N 0.17247(9) 0.40546(7) 0.33021(9) 0.0242(3) Uani 1 1 d . . . . .
O1 O 0.41894(11) 0.57435(9) 0.45046(11) 0.0518(4) Uani 1 1 d . . . . .
C1 C 0.24699(11) 0.36910(9) 0.29856(11) 0.0260(3) Uani 1 1 d . . . . .
C24 C 0.11587(11) 0.37431(9) 0.40768(11) 0.0268(3) Uani 1 1 d . . . . .
C6 C 0.14409(11) 0.48355(8) 0.27736(11) 0.0261(3) Uani 1 1 d . . . . .
C25 C 0.13951(11) 0.39522(9) 0.50289(12) 0.0284(3) Uani 1 1 d . . . . .
C23 C 0.38173(12) 0.44886(10) 0.23304(12) 0.0306(3) Uani 1 1 d . . . . .
H23A H 0.375189 0.493532 0.279000 0.037 Uiso 1 1 calc R U . . .
H23B H 0.424625 0.407864 0.263585 0.037 Uiso 1 1 calc R U . . .
C12 C 0.38710(14) 0.14705(9) 0.46674(12) 0.0365(4) Uani 1 1 d . . . . .
C26 C 0.07895(13) 0.36668(10) 0.57279(13) 0.0358(4) Uani 1 1 d . . . . .
H26 H 0.092350 0.380497 0.637832 0.043 Uiso 1 1 calc R U . . .
C4 C 0.28101(11) 0.41124(9) 0.21078(11) 0.0258(3) Uani 1 1 d . . . . .
C3 C 0.29678(14) 0.18719(10) 0.45262(14) 0.0386(4) Uani 1 1 d . . . . .
C5 C 0.20077(12) 0.47339(9) 0.18662(12) 0.0293(3) Uani 1 1 d . . . . .
H5A H 0.229361 0.525255 0.167824 0.035 Uiso 1 1 calc R U . . .
H5B H 0.157836 0.453887 0.133250 0.035 Uiso 1 1 calc R U . . .
C17 C 0.03567(12) 0.48964(10) 0.25847(14) 0.0359(4) Uani 1 1 d . . . . .
H17A H 0.013103 0.443465 0.220258 0.054 Uiso 1 1 calc R U . . .
H17B H 0.020484 0.539390 0.223543 0.054 Uiso 1 1 calc R U . . .
H17C H 0.003411 0.489987 0.319417 0.054 Uiso 1 1 calc R U . . .
C29 C 0.03888(12) 0.32202(9) 0.38224(13) 0.0321(3) Uani 1 1 d . . . . .
C19 C 0.28904(12) 0.34766(9) 0.13111(12) 0.0308(3) Uani 1 1 d . . . . .
H19A H 0.329831 0.302593 0.155231 0.037 Uiso 1 1 calc R U . . .
H19B H 0.224009 0.326076 0.114031 0.037 Uiso 1 1 calc R U . . .
C28 C -0.01845(13) 0.29656(11) 0.45565(15) 0.0389(4) Uani 1 1 d . . . . .
H28 H -0.072150 0.262684 0.440681 0.047 Uiso 1 1 calc R U . . .
C27 C 0.00017(13) 0.31888(11) 0.54917(15) 0.0403(4) Uani 1 1 d . . . . .
H27 H -0.041163 0.301421 0.597451 0.048 Uiso 1 1 calc R U . . .
C20 C 0.33246(14) 0.38281(10) 0.04244(12) 0.0373(4) Uani 1 1 d . . . . .
H20A H 0.336562 0.340523 -0.006946 0.045 Uiso 1 1 calc R U . . .
H20B H 0.290093 0.426121 0.016278 0.045 Uiso 1 1 calc R U . . .
C22 C 0.42806(14) 0.48061(11) 0.14330(14) 0.0393(4) Uani 1 1 d . . . . .
H22A H 0.390291 0.527019 0.118037 0.047 Uiso 1 1 calc R U . . .
H22B H 0.494266 0.499607 0.160365 0.047 Uiso 1 1 calc R U . . .
C30 C 0.23016(12) 0.44116(10) 0.53594(12) 0.0326(3) Uani 1 1 d . . . . .
H30 H 0.263840 0.459786 0.478186 0.039 Uiso 1 1 calc R U . . .
C11 C 0.47025(13) 0.17400(10) 0.40999(13) 0.0361(4) Uani 1 1 d . . . . .
C21 C 0.43263(14) 0.41646(11) 0.06581(14) 0.0415(4) Uani 1 1 d . . . . .
H21A H 0.459056 0.440127 0.007549 0.050 Uiso 1 1 calc R U . . .
H21B H 0.476227 0.372559 0.088092 0.050 Uiso 1 1 calc R U . . .
C37 C 0.48499(15) 0.54053(12) 0.51863(14) 0.0434(4) Uani 1 1 d . . . . .
H37A H 0.454250 0.534322 0.580752 0.052 Uiso 1 1 calc R U . . .
H37B H 0.542116 0.575825 0.528003 0.052 Uiso 1 1 calc R U . . .
C2 C 0.45404(15) 0.23647(10) 0.34224(13) 0.0380(4) Uani 1 1 d . . . . .
C18 C 0.17897(13) 0.55510(9) 0.33784(13) 0.0339(4) Uani 1 1 d . . . . .
H18A H 0.145185 0.555788 0.397915 0.051 Uiso 1 1 calc R U . . .
H18B H 0.165457 0.605038 0.302672 0.051 Uiso 1 1 calc R U . . .
H18C H 0.248652 0.550381 0.351717 0.051 Uiso 1 1 calc R U . . .
C31 C 0.29813(14) 0.38435(12) 0.59331(14) 0.0432(4) Uani 1 1 d . . . . .
H31A H 0.266515 0.366202 0.650776 0.065 Uiso 1 1 calc R U . . .
H31B H 0.357893 0.412852 0.611901 0.065 Uiso 1 1 calc R U . . .
H31C H 0.313313 0.337776 0.553846 0.065 Uiso 1 1 calc R U . . .
C13 C 0.39493(16) 0.08375(10) 0.53325(14) 0.0435(5) Uani 1 1 d . . . . .
H13 H 0.454800 0.056470 0.542635 0.052 Uiso 1 1 calc R U . . .
C7 C 0.53137(15) 0.26033(13) 0.28877(14) 0.0436(4) Uani 1 1 d . . . . .
H7 H 0.521406 0.301921 0.242934 0.052 Uiso 1 1 calc R U . . .
C8 C 0.62361(16) 0.22558(11) 0.29963(17) 0.0481(3) Uani 1 1 d . . . . .
H8 H 0.674923 0.242942 0.261742 0.058 Uiso 1 1 calc R U . . .
C33 C 0.02037(15) 0.28731(11) 0.28293(15) 0.0407(4) Uani 1 1 d . . . . .
H33 H 0.058191 0.319144 0.236873 0.049 Uiso 1 1 calc R U . . .
C16 C 0.22026(16) 0.16254(11) 0.50692(16) 0.0466(5) Uani 1 1 d . . . . .
H16 H 0.159851 0.189203 0.498857 0.056 Uiso 1 1 calc R U . . .
C32 C 0.20697(16) 0.51481(12) 0.59670(15) 0.0456(4) Uani 1 1 d . . . . .
H32A H 0.159197 0.548394 0.561924 0.068 Uiso 1 1 calc R U . . .
H32B H 0.266081 0.545931 0.609826 0.068 Uiso 1 1 calc R U . . .
H32C H 0.180808 0.497152 0.657153 0.068 Uiso 1 1 calc R U . . .
C15 C 0.22969(17) 0.09981(11) 0.57286(16) 0.0493(5) Uani 1 1 d . . . . .
H15 H 0.176485 0.084064 0.609162 0.059 Uiso 1 1 calc R U . . .
C14 C 0.31778(17) 0.06084(11) 0.58459(15) 0.0483(5) Uani 1 1 d . . . . .
H14 H 0.324647 0.017714 0.628805 0.058 Uiso 1 1 calc R U . . .
C36 C 0.3917(2) 0.65384(14) 0.47559(19) 0.0640(6) Uani 1 1 d . . . . .
H36A H 0.338800 0.672046 0.432259 0.096 Uiso 1 1 calc R U . . .
H36B H 0.447205 0.689871 0.470338 0.096 Uiso 1 1 calc R U . . .
H36C H 0.370513 0.654325 0.541462 0.096 Uiso 1 1 calc R U . . .
C35 C -0.08675(17) 0.29019(14) 0.25005(19) 0.0562(6) Uani 1 1 d . . . . .
H35A H -0.122847 0.250458 0.285870 0.084 Uiso 1 1 calc R U . . .
H35B H -0.093186 0.277992 0.181608 0.084 Uiso 1 1 calc R U . . .
H35C H -0.112547 0.343968 0.261707 0.084 Uiso 1 1 calc R U . . .
C34 C 0.0567(2) 0.19943(13) 0.28211(18) 0.0588(6) Uani 1 1 d . . . . .
H34A H 0.125960 0.198209 0.299426 0.088 Uiso 1 1 calc R U . . .
H34B H 0.045543 0.176671 0.218044 0.088 Uiso 1 1 calc R U . . .
H34C H 0.021638 0.167730 0.328357 0.088 Uiso 1 1 calc R U . . .
C9 C 0.63763(15) 0.16571(12) 0.36661(15) 0.0481(3) Uani 1 1 d . U . . .
H9 H 0.699541 0.141623 0.375254 0.058 Uiso 1 1 calc R U . . .
C10 C 0.56305(15) 0.14016(12) 0.42139(16) 0.0481(3) Uani 1 1 d . U . . .
H10 H 0.574564 0.099060 0.467555 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C1 2.0217(14) . ?
Zn1 C3 1.9856(18) . ?
Zn1 C2 2.0194(19) . ?
N1 C1 1.292(2) . ?
N1 C24 1.4604(19) . ?
N1 C6 1.5384(17) . ?
O1 C37 1.411(3) . ?
O1 C36 1.424(3) . ?
C1 C4 1.508(2) . ?
C24 C25 1.403(2) . ?
C24 C29 1.411(2) . ?
C6 C5 1.531(2) . ?
C6 C17 1.518(2) . ?
C6 C18 1.528(2) . ?
C25 C26 1.399(2) . ?
C25 C30 1.526(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C4 1.549(2) . ?
C23 C22 1.529(2) . ?
C12 C3 1.425(2) . ?
C12 C11 1.496(3) . ?
C12 C13 1.407(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(3) . ?
C4 C5 1.546(2) . ?
C4 C19 1.545(2) . ?
C3 C16 1.392(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C29 C28 1.392(3) . ?
C29 C33 1.517(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.520(2) . ?
C28 H28 0.9500 . ?
C28 C27 1.375(3) . ?
C27 H27 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.520(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.525(3) . ?
C30 H30 1.0000 . ?
C30 C31 1.537(2) . ?
C30 C32 1.534(2) . ?
C11 C2 1.419(2) . ?
C11 C10 1.407(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C37 C37 1.511(4) 3_666 ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C2 C7 1.391(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.368(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.405(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(3) . ?
C33 H33 1.0000 . ?
C33 C35 1.536(3) . ?
C33 C34 1.547(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.396(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.386(3) . ?
C14 H14 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?

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
C3 Zn1 C1 139.89(7) . . ?
C3 Zn1 C2 90.54(8) . . ?
C2 Zn1 C1 129.24(7) . . ?
C1 N1 C24 123.44(12) . . ?
C1 N1 C6 115.00(12) . . ?
C24 N1 C6 121.52(12) . . ?
C37 O1 C36 111.98(16) . . ?
N1 C1 Zn1 127.36(11) . . ?
N1 C1 C4 110.12(12) . . ?
C4 C1 Zn1 122.46(11) . . ?
C25 C24 N1 120.43(14) . . ?
C25 C24 C29 122.45(14) . . ?
C29 C24 N1 117.11(14) . . ?
C5 C6 N1 100.15(11) . . ?
C17 C6 N1 111.79(12) . . ?
C17 C6 C5 113.68(14) . . ?
C17 C6 C18 109.40(13) . . ?
C18 C6 N1 108.87(12) . . ?
C18 C6 C5 112.61(13) . . ?
C24 C25 C30 124.65(14) . . ?
C26 C25 C24 117.23(15) . . ?
C26 C25 C30 117.94(15) . . ?
H23A C23 H23B 107.9 . . ?
C4 C23 H23A 109.1 . . ?
C4 C23 H23B 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C22 C23 C4 112.35(14) . . ?
C3 C12 C11 118.52(15) . . ?
C13 C12 C3 119.04(19) . . ?
C13 C12 C11 122.44(16) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.34(18) . . ?
C27 C26 H26 119.3 . . ?
C1 C4 C23 109.51(13) . . ?
C1 C4 C5 104.05(12) . . ?
C1 C4 C19 107.73(12) . . ?
C5 C4 C23 114.03(12) . . ?
C19 C4 C23 109.28(13) . . ?
C19 C4 C5 111.94(13) . . ?
C12 C3 Zn1 106.61(14) . . ?
C16 C3 Zn1 135.26(14) . . ?
C16 C3 C12 118.09(16) . . ?
C6 C5 C4 106.37(12) . . ?
C6 C5 H5A 110.5 . . ?
C6 C5 H5B 110.5 . . ?
C4 C5 H5A 110.5 . . ?
C4 C5 H5B 110.5 . . ?
H5A C5 H5B 108.6 . . ?
C6 C17 H17A 109.5 . . ?
C6 C17 H17B 109.5 . . ?
C6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C29 C33 124.25(16) . . ?
C28 C29 C24 116.78(17) . . ?
C28 C29 C33 118.78(16) . . ?
C4 C19 H19A 109.3 . . ?
C4 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C4 111.68(13) . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C29 C28 H28 119.0 . . ?
C27 C28 C29 122.09(17) . . ?
C27 C28 H28 119.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.91(16) . . ?
C28 C27 H27 120.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 C19 110.83(14) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C21 C22 C23 111.97(14) . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C25 C30 H30 108.5 . . ?
C25 C30 C31 109.19(14) . . ?
C25 C30 C32 112.31(15) . . ?
C31 C30 H30 108.5 . . ?
C32 C30 H30 108.5 . . ?
C32 C30 C31 109.87(15) . . ?
C2 C11 C12 118.11(15) . . ?
C10 C11 C12 122.73(17) . . ?
C10 C11 C2 119.2(2) . . ?
C20 C21 C22 110.24(15) . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
O1 C37 C37 107.62(19) . 3_666 ?
O1 C37 H37A 110.2 . . ?
O1 C37 H37B 110.2 . . ?
C37 C37 H37A 110.2 3_666 . ?
C37 C37 H37B 110.2 3_666 . ?
H37A C37 H37B 108.5 . . ?
C11 C2 Zn1 106.04(14) . . ?
C7 C2 Zn1 136.12(14) . . ?
C7 C2 C11 117.73(17) . . ?
C6 C18 H18A 109.5 . . ?
C6 C18 H18B 109.5 . . ?
C6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.10(18) . . ?
C14 C13 H13 119.5 . . ?
C2 C7 H7 118.6 . . ?
C2 C7 C8 122.8(2) . . ?
C8 C7 H7 118.6 . . ?
C7 C8 H8 120.9 . . ?
C9 C8 C7 118.2(2) . . ?
C9 C8 H8 120.9 . . ?
C29 C33 H33 108.4 . . ?
C29 C33 C35 112.73(19) . . ?
C29 C33 C34 108.92(16) . . ?
C35 C33 H33 108.4 . . ?
C35 C33 C34 109.75(17) . . ?
C34 C33 H33 108.4 . . ?
C3 C16 H16 119.0 . . ?
C3 C16 C15 121.96(19) . . ?
C15 C16 H16 119.0 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 C15 H15 120.5 . . ?
C14 C15 C16 119.1(2) . . ?
C14 C15 H15 120.5 . . ?
C13 C14 C15 120.76(18) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.95(19) . . ?
C10 C9 H9 119.5 . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.1(2) . . ?
C9 C10 H10 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 C1 C4 C23 -63.96(15) . . . . ?
Zn1 C1 C4 C5 173.77(10) . . . . ?
Zn1 C1 C4 C19 54.80(16) . . . . ?
Zn1 C3 C16 C15 -177.76(16) . . . . ?
Zn1 C2 C7 C8 175.15(15) . . . . ?
N1 C1 C4 C23 113.53(14) . . . . ?
N1 C1 C4 C5 -8.74(17) . . . . ?
N1 C1 C4 C19 -127.71(14) . . . . ?
N1 C24 C25 C26 176.60(13) . . . . ?
N1 C24 C25 C30 -8.3(2) . . . . ?
N1 C24 C29 C28 -176.11(14) . . . . ?
N1 C24 C29 C33 9.0(2) . . . . ?
N1 C6 C5 C4 -20.05(15) . . . . ?
C1 N1 C24 C25 90.42(19) . . . . ?
C1 N1 C24 C29 -88.48(18) . . . . ?
C1 N1 C6 C5 16.19(16) . . . . ?
C1 N1 C6 C17 136.91(15) . . . . ?
C1 N1 C6 C18 -102.11(16) . . . . ?
C1 C4 C5 C6 18.52(16) . . . . ?
C1 C4 C19 C20 -174.34(13) . . . . ?
C24 N1 C1 Zn1 -9.9(2) . . . . ?
C24 N1 C1 C4 172.74(13) . . . . ?
C24 N1 C6 C5 -161.47(13) . . . . ?
C24 N1 C6 C17 -40.74(19) . . . . ?
C24 N1 C6 C18 80.24(17) . . . . ?
C24 C25 C26 C27 1.0(2) . . . . ?
C24 C25 C30 C31 -110.37(17) . . . . ?
C24 C25 C30 C32 127.50(17) . . . . ?
C24 C29 C28 C27 -2.0(3) . . . . ?
C24 C29 C33 C35 -136.14(17) . . . . ?
C24 C29 C33 C34 101.8(2) . . . . ?
C6 N1 C1 Zn1 172.47(10) . . . . ?
C6 N1 C1 C4 -4.86(18) . . . . ?
C6 N1 C24 C25 -92.13(17) . . . . ?
C6 N1 C24 C29 88.97(17) . . . . ?
C25 C24 C29 C28 5.0(2) . . . . ?
C25 C24 C29 C33 -169.87(15) . . . . ?
C25 C26 C27 C28 1.9(3) . . . . ?
C23 C4 C5 C6 -100.73(15) . . . . ?
C23 C4 C19 C20 -55.43(17) . . . . ?
C23 C22 C21 C20 55.6(2) . . . . ?
C12 C3 C16 C15 -0.8(3) . . . . ?
C12 C11 C2 Zn1 4.22(18) . . . . ?
C12 C11 C2 C7 -179.06(16) . . . . ?
C12 C11 C10 C9 178.93(17) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C26 C25 C30 C31 64.75(19) . . . . ?
C26 C25 C30 C32 -57.38(19) . . . . ?
C4 C23 C22 C21 -54.0(2) . . . . ?
C4 C19 C20 C21 59.09(18) . . . . ?
C3 C12 C11 C2 -2.2(2) . . . . ?
C3 C12 C11 C10 177.60(16) . . . . ?
C3 C12 C13 C14 -0.5(3) . . . . ?
C3 C16 C15 C14 -0.1(3) . . . . ?
C5 C4 C19 C20 71.86(17) . . . . ?
C17 C6 C5 C4 -139.40(13) . . . . ?
C29 C24 C25 C26 -4.6(2) . . . . ?
C29 C24 C25 C30 170.58(14) . . . . ?
C29 C28 C27 C26 -1.3(3) . . . . ?
C19 C4 C5 C6 134.57(13) . . . . ?
C19 C20 C21 C22 -58.0(2) . . . . ?
C28 C29 C33 C35 49.1(2) . . . . ?
C28 C29 C33 C34 -73.0(2) . . . . ?
C22 C23 C4 C1 170.60(13) . . . . ?
C22 C23 C4 C5 -73.30(17) . . . . ?
C22 C23 C4 C19 52.81(17) . . . . ?
C30 C25 C26 C27 -174.45(15) . . . . ?
C11 C12 C3 Zn1 -1.19(19) . . . . ?
C11 C12 C3 C16 -178.96(17) . . . . ?
C11 C12 C13 C14 179.53(17) . . . . ?
C11 C2 C7 C8 -0.3(3) . . . . ?
C2 C11 C10 C9 -1.2(3) . . . . ?
C2 C7 C8 C9 -0.4(3) . . . . ?
C18 C6 C5 C4 95.46(14) . . . . ?
C13 C12 C3 Zn1 178.82(12) . . . . ?
C13 C12 C3 C16 1.0(3) . . . . ?
C13 C12 C11 C2 177.77(15) . . . . ?
C13 C12 C11 C10 -2.4(2) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C33 C29 C28 C27 173.21(17) . . . . ?
C16 C15 C14 C13 0.7(3) . . . . ?
C36 O1 C37 C37 -175.5(2) . . . 3_666 ?
C10 C11 C2 Zn1 -175.61(13) . . . . ?
C10 C11 C2 C7 1.1(3) . . . . ?

_olex2_submission_original_sample_id C37H48NOZn
_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 1.353
_oxdiff_exptl_absorpt_empirical_full_min 0.756
####################################################################### 
# 
# 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_C39H46N2Zn
_database_code_depnum_ccdc_archive 'CCDC 2382271'
loop_
_audit_author_name
_audit_author_address
'Yoshimasa Wada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2026-01-15 downloaded from the CCDC.
;
_audit_creation_date             2024-09-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        C39H46N2Zn
_chemical_formula_moiety         'C39 H46 N2 Zn'
_chemical_formula_sum            'C39 H46 N2 Zn'
_chemical_formula_weight         608.15
_chemical_melting_point          ?
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'
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                   12.64660(10)
_cell_length_b                   15.99050(10)
_cell_length_c                   17.01430(10)
_cell_angle_alpha                83.5030(10)
_cell_angle_beta                 84.1410(10)
_cell_angle_gamma                78.0220(10)
_cell_volume                     3333.24(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    126080
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.6880
_cell_measurement_theta_min      2.5580
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.131a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            368151
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.099
_diffrn_reflns_theta_min         2.380
_diffrn_ambient_temperature      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  61.00   0.50   11.77    --    3.78  76.00 -57.00  142
  2  ω    -67.00  23.00   0.50   11.77    --    3.78 -76.00 176.00  180
  3  ω    -72.00 -16.00   0.50   11.77    --   -3.00 -77.00  90.00  112
  4  ω    -12.00  14.00   0.50   11.77    --   -3.00 -77.00  90.00   52
  5  ω    -11.00  27.00   0.50   11.77    --    3.78 -99.00-120.00   76
  6  ω     -9.00  26.00   0.50   11.77    --    3.78 -99.00  60.00   70
  7  ω    -11.00  34.00   0.50   11.77    --    3.78 -99.00 -60.00   90
  8  ω    -11.00  21.00   0.50   11.77    --    3.78 -99.00  90.00   64
  9  ω     -2.00  37.00   0.50   11.77    --    3.78  38.00-180.00   78
 10  ω      1.00  34.00   0.50   11.77    --    3.78 -99.00   0.00   66
 11  ω     44.00  69.00   0.50   11.77    --   -2.84  76.00 -57.00   50
 12  ω      7.00  33.00   0.50   11.77    --    3.78 -99.00-150.00   52
 13  ω    -10.00  71.00   0.50   11.77    --   -2.84  19.00  30.00  162
 14  ω    -10.00  71.00   0.50   11.77    --   -2.84  19.00 -90.00  162
 15  ω    -10.00  71.00   0.50   11.77    --   -2.84  19.00  60.00  162
 16  ω    -68.00  52.00   0.50   11.77    --    3.78   0.00-180.00  240
 17  ω    -70.00  11.00   0.50   11.77    --    3.78 -19.00  90.00  162
 18  ω    -69.00  13.00   0.50   11.77    --    3.78 -22.00 158.24  164
 19  ω    -69.00  12.00   0.50   11.77    --    3.78 -15.00-146.47  162
 20  ω    -70.00  12.00   0.50   11.77    --    3.78 -21.00   1.01  164
 21  ω    -69.00  13.00   0.50   11.77    --    3.78 -22.00 -28.70  164
 22  ω     -4.00  75.00   0.50   11.77    --    3.78  38.00-120.00  158
 23  ω    -69.00  13.00   0.50   11.77    --    3.78 -22.00-101.06  164
 24  ω    -70.00  12.00   0.50   11.77    --    3.78 -21.00 -50.20  164
 25  ω    -11.00  34.00   0.50   11.77    --    3.78 -99.00-180.00   90
 26  ω     15.00  45.00   0.50   11.77    --    3.78-120.00 -55.11   60
 27  ω     23.00  55.00   0.50   11.77    --    3.78-135.00 108.20   64
 28  ω    -68.00  25.00   0.50   11.77    --    3.78 -77.00 -30.00  186
 29  ω    -70.00  12.00   0.50   11.77    --    3.78 -23.00 120.04  164
 30  ω    -69.00  13.00   0.50   11.77    --    3.78 -22.00  73.62  164
 31  ω    -70.00  12.00   0.50   11.77    --    3.78 -16.00  32.41  164
 32  ω    -11.00  34.00   0.50   11.77    --    3.78 -99.00 120.00   90
 33  ω    -10.00  71.00   0.50   11.77    --   -2.84  19.00  90.00  162
 34  ω    -70.00  11.00   0.50   11.77    --    3.78 -19.00-120.00  162
 35  ω    -69.00  12.00   0.50   11.77    --    3.78 -14.00 -77.69  162
 36  ω    -70.00  12.00   0.50   11.77    --    3.78 -18.00  57.27  164
 37  ω     -4.00  77.00   0.50   11.77    --    3.78  19.00 -30.00  162
 38  ω    -70.00  11.00   0.50   11.77    --    3.78 -19.00-180.00  162
 39  ω    -68.00  11.00   0.50   11.77    --    3.78 -12.00-170.07  158
 40  ω    -70.00  12.00   0.50   11.77    --    3.78 -16.00 -17.76  164
 41  ω    -70.00  12.00   0.50   11.77    --    3.78 -21.00  43.84  164
 42  ω      9.00  40.00   0.50   11.77    --    3.78-113.00-100.88   62
 43  ω    -70.00  12.00   0.50   11.77    --    3.78 -18.00 -37.44  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0269563000
_diffrn_orient_matrix_UB_12      -0.0399783000
_diffrn_orient_matrix_UB_13      0.0177663000
_diffrn_orient_matrix_UB_21      0.0149087000
_diffrn_orient_matrix_UB_22      0.0212548000
_diffrn_orient_matrix_UB_23      0.0303088000
_diffrn_orient_matrix_UB_31      -0.0485796000
_diffrn_orient_matrix_UB_32      -0.0049660000
_diffrn_orient_matrix_UB_33      0.0231904000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16473
_reflns_number_total             19244
_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 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         19244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.249
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1645
_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.a Ternary CH refined with riding coordinates:
 C43(H43), C76(H76), C73(H73), C46(H46), C49(H49), C67(H67), C70(H70), C52(H52)
2.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C28(H28A,H28B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C65(H65), C63(H63), C64(H64), C11(H11), C39(H39), C13(H13), C26(H26),
 C16(H16), C41(H41), C33(H33), C23(H23), C35(H35), C24(H24), C59(H59), C18(H18),
  C14(H14), C58(H58), C8(H8), C40(H40), C57(H57), C10(H10), C25(H25), C15(H15),
 C34(H34), C9(H9), C19(H19), C21(H21), C20(H20)
2.d Idealised Me refined as rotating group:
 C77(H77A,H77B,H77C), C68(H68A,H68B,H68C), C74(H74A,H74B,H74C), C69(H69A,H69B,
 H69C), C45(H45A,H45B,H45C), C53(H53A,H53B,H53C), C78(H78A,H78B,H78C), C48(H48A,
 H48B,H48C), C54(H54A,H54B,H54C), C47(H47A,H47B,H47C), C75(H75A,H75B,H75C),
 C72(H72A,H72B,H72C), C51(H51A,H51B,H51C), C71(H71A,H71B,H71C), C44(H44A,H44B,
 H44C), C50(H50A,H50B,H50C)
;
_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
Zn1 Zn 0.35791(2) 0.39323(2) 0.18563(2) 0.01556(7) Uani 1 1 d . . . . .
Zn2 Zn 0.13859(2) 0.91710(2) 0.30507(2) 0.01667(7) Uani 1 1 d . . . . .
N5 N 0.28640(12) 1.03868(10) 0.32232(9) 0.0129(3) Uani 1 1 d . . . . .
N4 N 0.23542(12) 0.57213(10) 0.20717(9) 0.0142(3) Uani 1 1 d . . . . .
N6 N 0.18673(13) 1.08506(10) 0.22409(10) 0.0160(3) Uani 1 1 d . . . . .
N3 N 0.33538(13) 0.52329(10) 0.30474(9) 0.0149(3) Uani 1 1 d . . . . .
C1 C 0.30510(14) 0.50418(12) 0.23697(11) 0.0133(3) Uani 1 1 d . . . . .
C2 C 0.20992(14) 1.02126(12) 0.28203(11) 0.0138(3) Uani 1 1 d . . . . .
C4 C 0.33798(16) 0.35256(13) 0.08237(12) 0.0183(4) Uani 1 1 d . . . . .
C29 C 0.32955(15) 1.11504(12) 0.28628(11) 0.0154(4) Uani 1 1 d . . . . .
H29A H 0.402942 1.098289 0.259416 0.019 Uiso 1 1 calc R U . . .
H29B H 0.332002 1.154617 0.326497 0.019 Uiso 1 1 calc R U . . .
C5 C 0.14096(15) 0.82688(13) 0.39662(12) 0.0181(4) Uani 1 1 d . . . . .
C61 C 0.33998(14) 0.98375(12) 0.38547(11) 0.0142(3) Uani 1 1 d . . . . .
C37 C 0.40999(15) 0.46965(12) 0.35588(11) 0.0161(4) Uani 1 1 d . . . . .
C7 C 0.40839(15) 0.27139(13) 0.07743(12) 0.0178(4) Uani 1 1 d . . . . .
C65 C 0.36846(17) 0.95539(14) 0.52374(12) 0.0224(4) Uani 1 1 d . . . . .
H65 H 0.352020 0.969540 0.576956 0.027 Uiso 1 1 calc R U . . .
C12 C 0.47520(15) 0.23564(12) 0.14654(12) 0.0173(4) Uani 1 1 d . . . . .
C3 C 0.46207(15) 0.28385(12) 0.21301(12) 0.0181(4) Uani 1 1 d . . . . .
C30 C 0.24660(15) 1.15517(12) 0.22687(12) 0.0173(4) Uani 1 1 d . . . . .
H30A H 0.197929 1.207145 0.245711 0.021 Uiso 1 1 calc R U . . .
H30B H 0.282441 1.170254 0.174206 0.021 Uiso 1 1 calc R U . . .
C31 C 0.17005(15) 0.57587(12) 0.14185(11) 0.0155(4) Uani 1 1 d . . . . .
C28 C 0.20655(16) 0.64206(13) 0.26091(12) 0.0185(4) Uani 1 1 d . . . . .
H28A H 0.131166 0.646756 0.285008 0.022 Uiso 1 1 calc R U . . .
H28B H 0.215241 0.698044 0.232441 0.022 Uiso 1 1 calc R U . . .
C66 C 0.31162(15) 1.00623(13) 0.46333(11) 0.0163(4) Uani 1 1 d . . . . .
C22 C 0.06239(15) 0.77843(12) 0.38569(11) 0.0168(4) Uani 1 1 d . . . . .
C36 C 0.07546(16) 0.54126(13) 0.15513(13) 0.0208(4) Uani 1 1 d . . . . .
C32 C 0.19772(16) 0.62018(13) 0.06986(12) 0.0193(4) Uani 1 1 d . . . . .
C17 C 0.00463(15) 0.80012(12) 0.31099(12) 0.0177(4) Uani 1 1 d . . . . .
C63 C 0.47437(16) 0.86411(14) 0.42959(13) 0.0235(4) Uani 1 1 d . . . . .
H63 H 0.528952 0.815257 0.418900 0.028 Uiso 1 1 calc R U . . .
C64 C 0.44866(17) 0.88447(15) 0.50717(13) 0.0260(5) Uani 1 1 d . . . . .
H64 H 0.485803 0.849989 0.548977 0.031 Uiso 1 1 calc R U . . .
C43 C 0.30297(17) 0.65426(14) 0.05706(12) 0.0223(4) Uani 1 1 d . . . . .
H43 H 0.314636 0.675402 0.107986 0.027 Uiso 1 1 calc R U . . .
C38 C 0.52059(16) 0.47151(14) 0.34276(12) 0.0214(4) Uani 1 1 d . . . . .
C60 C 0.00295(17) 1.12885(14) 0.18024(12) 0.0213(4) Uani 1 1 d . . . . .
C55 C 0.11168(15) 1.09030(12) 0.16498(11) 0.0169(4) Uani 1 1 d . . . . .
C62 C 0.42207(15) 0.91359(12) 0.36708(12) 0.0173(4) Uani 1 1 d . . . . .
C76 C 0.21996(15) 1.08134(13) 0.48108(12) 0.0179(4) Uani 1 1 d . . . . .
H76 H 0.221667 1.126779 0.435730 0.022 Uiso 1 1 calc R U . . .
C73 C 0.45511(17) 0.89065(13) 0.28219(13) 0.0217(4) Uani 1 1 d . . . . .
H73 H 0.412825 0.935760 0.245598 0.026 Uiso 1 1 calc R U . . .
C27 C 0.28795(16) 0.61259(12) 0.32308(12) 0.0178(4) Uani 1 1 d . . . . .
H27A H 0.343888 0.648438 0.317306 0.021 Uiso 1 1 calc R U . . .
H27B H 0.251740 0.613933 0.377456 0.021 Uiso 1 1 calc R U . . .
C11 C 0.27671(17) 0.38568(14) 0.01793(13) 0.0243(4) Uani 1 1 d . . . . .
H11 H 0.228909 0.439848 0.020106 0.029 Uiso 1 1 calc R U . . .
C42 C 0.36810(17) 0.42018(13) 0.42065(12) 0.0208(4) Uani 1 1 d . . . . .
C39 C 0.58922(18) 0.42316(16) 0.39755(14) 0.0296(5) Uani 1 1 d . . . . .
H39 H 0.664659 0.423360 0.390243 0.035 Uiso 1 1 calc R U . . .
C6 C 0.03135(18) 0.86689(14) 0.25603(14) 0.0257(4) Uani 1 1 d . . . . .
C13 C 0.55088(17) 0.15769(13) 0.14549(13) 0.0229(4) Uani 1 1 d . . . . .
H13 H 0.558560 0.125031 0.101218 0.027 Uiso 1 1 calc R U . . .
C26 C 0.19621(17) 0.80510(14) 0.46543(13) 0.0236(4) Uani 1 1 d . . . . .
H26 H 0.249546 0.836425 0.473821 0.028 Uiso 1 1 calc R U . . .
C16 C 0.52633(17) 0.25090(13) 0.27588(13) 0.0217(4) Uani 1 1 d . . . . .
H16 H 0.517861 0.281833 0.321358 0.026 Uiso 1 1 calc R U . . .
C41 C 0.4408(2) 0.37333(15) 0.47334(13) 0.0290(5) Uani 1 1 d . . . . .
H41 H 0.414639 0.339607 0.517762 0.035 Uiso 1 1 calc R U . . .
C33 C 0.12659(19) 0.63197(15) 0.01042(13) 0.0272(5) Uani 1 1 d . . . . .
H33 H 0.143205 0.662273 -0.039091 0.033 Uiso 1 1 calc R U . . .
C46 C 0.04872(17) 0.48897(15) 0.23267(14) 0.0261(5) Uani 1 1 d . . . . .
H46 H 0.094772 0.499905 0.273313 0.031 Uiso 1 1 calc R U . . .
C23 C 0.04208(17) 0.71236(13) 0.44278(13) 0.0233(4) Uani 1 1 d . . . . .
H23 H -0.010602 0.680221 0.434828 0.028 Uiso 1 1 calc R U . . .
C35 C 0.00778(18) 0.55416(15) 0.09378(15) 0.0282(5) Uani 1 1 d . . . . .
H35 H -0.056344 0.531082 0.100681 0.034 Uiso 1 1 calc R U . . .
C24 C 0.09774(19) 0.69291(14) 0.51104(14) 0.0275(5) Uani 1 1 d . . . . .
H24 H 0.082440 0.648397 0.549735 0.033 Uiso 1 1 calc R U . . .
C49 C 0.24892(18) 0.41546(15) 0.43185(14) 0.0268(5) Uani 1 1 d . . . . .
H49 H 0.209698 0.460530 0.393611 0.032 Uiso 1 1 calc R U . . .
C56 C 0.15326(17) 1.05981(14) 0.09135(13) 0.0222(4) Uani 1 1 d . . . . .
C59 C -0.06637(18) 1.13528(16) 0.11984(14) 0.0279(5) Uani 1 1 d . . . . .
H59 H -0.140960 1.160537 0.128797 0.034 Uiso 1 1 calc R U . . .
C18 C -0.07286(17) 0.75420(14) 0.29445(13) 0.0233(4) Uani 1 1 d . . . . .
H18 H -0.091680 0.710216 0.332342 0.028 Uiso 1 1 calc R U . . .
C67 C -0.04116(17) 1.16276(16) 0.25979(13) 0.0259(5) Uani 1 1 d . . . . .
H67 H 0.021261 1.172588 0.286751 0.031 Uiso 1 1 calc R U . . .
C14 C 0.61465(17) 0.12796(14) 0.20876(14) 0.0255(5) Uani 1 1 d . . . . .
H14 H 0.666642 0.075817 0.207031 0.031 Uiso 1 1 calc R U . . .
C58 C -0.02742(19) 1.10529(16) 0.04743(14) 0.0308(5) Uani 1 1 d . . . . .
H58 H -0.075346 1.110203 0.006893 0.037 Uiso 1 1 calc R U . . .
C8 C 0.41442(18) 0.22755(14) 0.01003(13) 0.0260(5) Uani 1 1 d . . . . .
H8 H 0.461065 0.172930 0.007370 0.031 Uiso 1 1 calc R U . . .
C40 C 0.54976(19) 0.37485(16) 0.46243(14) 0.0311(5) Uani 1 1 d . . . . .
H40 H 0.597832 0.342810 0.499349 0.037 Uiso 1 1 calc R U . . .
C57 C 0.08079(19) 1.06813(16) 0.03335(13) 0.0293(5) Uani 1 1 d . . . . .
H57 H 0.106171 1.047880 -0.016911 0.035 Uiso 1 1 calc R U . . .
C70 C 0.27153(19) 1.01744(17) 0.07620(14) 0.0317(5) Uani 1 1 d . . . . .
H70 H 0.315124 1.042492 0.109839 0.038 Uiso 1 1 calc R U . . .
C10 C 0.2833(2) 0.34201(16) -0.04950(14) 0.0307(5) Uani 1 1 d . . . . .
H10 H 0.240515 0.366171 -0.092318 0.037 Uiso 1 1 calc R U . . .
C77 C 0.11012(16) 1.05418(15) 0.48546(14) 0.0262(5) Uani 1 1 d . . . . .
H77A H 0.105513 1.010144 0.529983 0.039 Uiso 1 1 calc R U . . .
H77B H 0.102825 1.030864 0.435875 0.039 Uiso 1 1 calc R U . . .
H77C H 0.051740 1.104138 0.493306 0.039 Uiso 1 1 calc R U . . .
C25 C 0.17592(18) 0.73909(15) 0.52219(13) 0.0256(4) Uani 1 1 d . . . . .
H25 H 0.215249 0.725775 0.568167 0.031 Uiso 1 1 calc R U . . .
C68 C -0.1224(2) 1.24895(16) 0.24941(15) 0.0332(5) Uani 1 1 d . . . . .
H68A H -0.092440 1.287418 0.208126 0.050 Uiso 1 1 calc R U . . .
H68B H -0.135627 1.275425 0.299626 0.050 Uiso 1 1 calc R U . . .
H68C H -0.190878 1.238752 0.233892 0.050 Uiso 1 1 calc R U . . .
C74 C 0.4273(2) 0.80418(15) 0.27107(16) 0.0313(5) Uani 1 1 d . . . . .
H74A H 0.469121 0.758781 0.305677 0.047 Uiso 1 1 calc R U . . .
H74B H 0.445452 0.791853 0.215631 0.047 Uiso 1 1 calc R U . . .
H74C H 0.349670 0.806566 0.284802 0.047 Uiso 1 1 calc R U . . .
C15 C 0.60240(17) 0.17422(14) 0.27411(13) 0.0242(4) Uani 1 1 d . . . . .
H15 H 0.645531 0.153894 0.317498 0.029 Uiso 1 1 calc R U . . .
C34 C 0.0323(2) 0.60013(16) 0.02267(15) 0.0326(5) Uani 1 1 d . . . . .
H34 H -0.016275 0.609812 -0.018006 0.039 Uiso 1 1 calc R U . . .
C69 C -0.0942(2) 1.09674(17) 0.31293(15) 0.0351(6) Uani 1 1 d . . . . .
H69A H -0.152647 1.083162 0.286064 0.053 Uiso 1 1 calc R U . . .
H69B H -0.124126 1.120380 0.363031 0.053 Uiso 1 1 calc R U . . .
H69C H -0.039852 1.044339 0.323775 0.053 Uiso 1 1 calc R U . . .
C52 C 0.56566(17) 0.52251(16) 0.27085(14) 0.0273(5) Uani 1 1 d . . . . .
H52 H 0.502887 0.557319 0.242898 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3528(2) 0.26312(17) -0.05325(14) 0.0321(5) Uani 1 1 d . . . . .
H9 H 0.358439 0.233145 -0.099105 0.039 Uiso 1 1 calc R U . . .
C45 C 0.2993(2) 0.72941(17) -0.00739(16) 0.0361(6) Uani 1 1 d . . . . .
H45A H 0.362117 0.756006 -0.005747 0.054 Uiso 1 1 calc R U . . .
H45B H 0.232459 0.771974 0.001774 0.054 Uiso 1 1 calc R U . . .
H45C H 0.300954 0.708406 -0.059518 0.054 Uiso 1 1 calc R U . . .
C53 C 0.6310(2) 0.58461(16) 0.29505(17) 0.0347(5) Uani 1 1 d . . . . .
H53A H 0.587098 0.620090 0.334524 0.052 Uiso 1 1 calc R U . . .
H53B H 0.650669 0.621615 0.248244 0.052 Uiso 1 1 calc R U . . .
H53C H 0.696989 0.551903 0.317874 0.052 Uiso 1 1 calc R U . . .
C78 C 0.23005(19) 1.12136(17) 0.55660(14) 0.0319(5) Uani 1 1 d . . . . .
H78A H 0.174400 1.173760 0.560630 0.048 Uiso 1 1 calc R U . . .
H78B H 0.302058 1.135561 0.554789 0.048 Uiso 1 1 calc R U . . .
H78C H 0.220155 1.080456 0.602862 0.048 Uiso 1 1 calc R U . . .
C19 C -0.1219(2) 0.77213(17) 0.22402(17) 0.0375(6) Uani 1 1 d . . . . .
H19 H -0.174139 0.740690 0.213627 0.045 Uiso 1 1 calc R U . . .
C48 C 0.0772(2) 0.39315(17) 0.22147(19) 0.0412(7) Uani 1 1 d . . . . .
H48A H 0.066573 0.359870 0.272650 0.062 Uiso 1 1 calc R U . . .
H48B H 0.153116 0.377879 0.200587 0.062 Uiso 1 1 calc R U . . .
H48C H 0.030166 0.380281 0.184009 0.062 Uiso 1 1 calc R U . . .
C21 C -0.0199(3) 0.88324(19) 0.18529(17) 0.0474(8) Uani 1 1 d . . . . .
H21 H -0.003131 0.927943 0.147380 0.057 Uiso 1 1 calc R U . . .
C54 C 0.6342(2) 0.46247(19) 0.21292(16) 0.0419(7) Uani 1 1 d . . . . .
H54A H 0.696449 0.427519 0.238932 0.063 Uiso 1 1 calc R U . . .
H54B H 0.660045 0.496572 0.166138 0.063 Uiso 1 1 calc R U . . .
H54C H 0.590037 0.424844 0.196577 0.063 Uiso 1 1 calc R U . . .
C47 C -0.0698(2) 0.51401(17) 0.26412(17) 0.0385(6) Uani 1 1 d . . . . .
H47A H -0.116608 0.503393 0.225390 0.058 Uiso 1 1 calc R U . . .
H47B H -0.086581 0.575075 0.272797 0.058 Uiso 1 1 calc R U . . .
H47C H -0.082299 0.479654 0.314390 0.058 Uiso 1 1 calc R U . . .
C75 C 0.5760(2) 0.88926(18) 0.26036(16) 0.0356(6) Uani 1 1 d . . . . .
H75A H 0.593824 0.942451 0.273763 0.053 Uiso 1 1 calc R U . . .
H75B H 0.592416 0.884427 0.203309 0.053 Uiso 1 1 calc R U . . .
H75C H 0.619081 0.839994 0.290041 0.053 Uiso 1 1 calc R U . . .
C72 C 0.2872(2) 0.92081(19) 0.10097(18) 0.0458(7) Uani 1 1 d . . . . .
H72A H 0.247143 0.894510 0.067470 0.069 Uiso 1 1 calc R U . . .
H72B H 0.260025 0.911343 0.156625 0.069 Uiso 1 1 calc R U . . .
H72C H 0.364521 0.894765 0.094677 0.069 Uiso 1 1 calc R U . . .
C51 C 0.1987(2) 0.43303(19) 0.51557(17) 0.0417(6) Uani 1 1 d . . . . .
H51A H 0.230176 0.386210 0.553763 0.062 Uiso 1 1 calc R U . . .
H51B H 0.120117 0.436814 0.517789 0.062 Uiso 1 1 calc R U . . .
H51C H 0.213624 0.487322 0.528752 0.062 Uiso 1 1 calc R U . . .
C71 C 0.3152(2) 1.0323(2) -0.01065(17) 0.0428(7) Uani 1 1 d . . . . .
H71A H 0.394286 1.013783 -0.015087 0.064 Uiso 1 1 calc R U . . .
H71B H 0.295947 1.093549 -0.028745 0.064 Uiso 1 1 calc R U . . .
H71C H 0.283282 0.999189 -0.043597 0.064 Uiso 1 1 calc R U . . .
C44 C 0.4003(2) 0.58342(17) 0.03726(18) 0.0388(6) Uani 1 1 d . . . . .
H44A H 0.392174 0.562518 -0.013328 0.058 Uiso 1 1 calc R U . . .
H44B H 0.404201 0.535945 0.079358 0.058 Uiso 1 1 calc R U . . .
H44C H 0.466969 0.606350 0.033041 0.058 Uiso 1 1 calc R U . . .
C50 C 0.2334(3) 0.3282(2) 0.41179(19) 0.0451(7) Uani 1 1 d . . . . .
H50A H 0.264883 0.318514 0.357737 0.068 Uiso 1 1 calc R U . . .
H50B H 0.155803 0.327350 0.415449 0.068 Uiso 1 1 calc R U . . .
H50C H 0.269600 0.282883 0.449338 0.068 Uiso 1 1 calc R U . . .
C20 C -0.0947(3) 0.8361(2) 0.1685(2) 0.0570(9) Uani 1 1 d . . . . .
H20 H -0.126858 0.847804 0.119332 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C1 2.0241(18) . ?
Zn1 C4 1.997(2) . ?
Zn1 C3 1.999(2) . ?
Zn2 C2 2.0360(18) . ?
Zn2 C5 1.998(2) . ?
Zn2 C6 2.004(2) . ?
N5 C2 1.332(2) . ?
N5 C29 1.484(2) . ?
N5 C61 1.440(2) . ?
N4 C1 1.335(2) . ?
N4 C31 1.440(2) . ?
N4 C28 1.488(2) . ?
N6 C2 1.344(2) . ?
N6 C30 1.485(2) . ?
N6 C55 1.436(2) . ?
N3 C1 1.337(2) . ?
N3 C37 1.430(2) . ?
N3 C27 1.484(2) . ?
C4 C7 1.419(3) . ?
C4 C11 1.398(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.525(3) . ?
C5 C22 1.418(3) . ?
C5 C26 1.398(3) . ?
C61 C66 1.404(3) . ?
C61 C62 1.401(3) . ?
C37 C38 1.400(3) . ?
C37 C42 1.407(3) . ?
C7 C12 1.508(3) . ?
C7 C8 1.398(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.398(3) . ?
C65 C64 1.390(3) . ?
C12 C3 1.417(3) . ?
C12 C13 1.406(3) . ?
C3 C16 1.398(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.407(3) . ?
C31 C32 1.394(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.519(3) . ?
C66 C76 1.520(3) . ?
C22 C17 1.501(3) . ?
C22 C23 1.398(3) . ?
C36 C46 1.527(3) . ?
C36 C35 1.387(3) . ?
C32 C43 1.527(3) . ?
C32 C33 1.393(3) . ?
C17 C6 1.410(3) . ?
C17 C18 1.407(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.386(3) . ?
C63 C62 1.389(3) . ?
C64 H64 0.9500 . ?
C43 H43 1.0000 . ?
C43 C45 1.529(3) . ?
C43 C44 1.528(3) . ?
C38 C39 1.394(3) . ?
C38 C52 1.520(3) . ?
C60 C55 1.396(3) . ?
C60 C59 1.399(3) . ?
C60 C67 1.524(3) . ?
C55 C56 1.407(3) . ?
C62 C73 1.526(3) . ?
C76 H76 1.0000 . ?
C76 C77 1.532(3) . ?
C76 C78 1.526(3) . ?
C73 H73 1.0000 . ?
C73 C74 1.531(3) . ?
C73 C75 1.532(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C10 1.396(3) . ?
C42 C41 1.393(3) . ?
C42 C49 1.516(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(3) . ?
C6 C21 1.398(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.394(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.394(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.376(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(3) . ?
C46 H46 1.0000 . ?
C46 C48 1.529(3) . ?
C46 C47 1.526(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.385(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(3) . ?
C49 H49 1.0000 . ?
C49 C51 1.531(3) . ?
C49 C50 1.528(3) . ?
C56 C57 1.391(3) . ?
C56 C70 1.518(3) . ?
C59 H59 0.9500 . ?
C59 C58 1.379(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(3) . ?
C67 H67 1.0000 . ?
C67 C68 1.543(3) . ?
C67 C69 1.528(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(3) . ?
C58 H58 0.9500 . ?
C58 C57 1.382(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(3) . ?
C40 H40 0.9500 . ?
C57 H57 0.9500 . ?
C70 H70 1.0000 . ?
C70 C72 1.532(4) . ?
C70 C71 1.534(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(3) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C25 H25 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C15 H15 0.9500 . ?
C34 H34 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.530(3) . ?
C52 C54 1.529(4) . ?
C9 H9 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.385(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C20 1.395(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C20 H20 0.9500 . ?

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
C4 Zn1 C1 134.67(8) . . ?
C4 Zn1 C3 90.49(8) . . ?
C3 Zn1 C1 134.62(8) . . ?
C5 Zn2 C2 132.47(8) . . ?
C5 Zn2 C6 90.06(9) . . ?
C6 Zn2 C2 137.28(8) . . ?
C2 N5 C29 113.15(15) . . ?
C2 N5 C61 126.09(15) . . ?
C61 N5 C29 119.81(14) . . ?
C1 N4 C31 127.18(16) . . ?
C1 N4 C28 112.84(15) . . ?
C31 N4 C28 118.25(15) . . ?
C2 N6 C30 112.71(15) . . ?
C2 N6 C55 126.55(16) . . ?
C55 N6 C30 120.73(15) . . ?
C1 N3 C37 127.24(16) . . ?
C1 N3 C27 113.16(15) . . ?
C37 N3 C27 119.51(15) . . ?
N4 C1 Zn1 125.25(14) . . ?
N4 C1 N3 108.24(16) . . ?
N3 C1 Zn1 126.49(14) . . ?
N5 C2 Zn2 126.04(14) . . ?
N5 C2 N6 108.14(16) . . ?
N6 C2 Zn2 125.81(14) . . ?
C7 C4 Zn1 106.85(14) . . ?
C11 C4 Zn1 135.64(15) . . ?
C11 C4 C7 117.48(18) . . ?
N5 C29 H29A 111.4 . . ?
N5 C29 H29B 111.4 . . ?
N5 C29 C30 101.80(14) . . ?
H29A C29 H29B 109.3 . . ?
C30 C29 H29A 111.4 . . ?
C30 C29 H29B 111.4 . . ?
C22 C5 Zn2 106.95(14) . . ?
C26 C5 Zn2 135.67(15) . . ?
C26 C5 C22 117.32(18) . . ?
C66 C61 N5 117.88(16) . . ?
C62 C61 N5 119.46(17) . . ?
C62 C61 C66 122.54(17) . . ?
C38 C37 N3 119.45(17) . . ?
C38 C37 C42 122.24(18) . . ?
C42 C37 N3 118.21(17) . . ?
C4 C7 C12 117.69(17) . . ?
C8 C7 C4 120.1(2) . . ?
C8 C7 C12 122.23(18) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 121.01(19) . . ?
C3 C12 C7 118.24(17) . . ?
C13 C12 C7 121.78(18) . . ?
C13 C12 C3 119.96(19) . . ?
C12 C3 Zn1 106.58(14) . . ?
C16 C3 Zn1 135.53(16) . . ?
C16 C3 C12 117.63(18) . . ?
N6 C30 C29 102.09(14) . . ?
N6 C30 H30A 111.4 . . ?
N6 C30 H30B 111.4 . . ?
C29 C30 H30A 111.4 . . ?
C29 C30 H30B 111.4 . . ?
H30A C30 H30B 109.2 . . ?
C36 C31 N4 118.68(17) . . ?
C32 C31 N4 118.67(17) . . ?
C32 C31 C36 122.40(18) . . ?
N4 C28 H28A 111.3 . . ?
N4 C28 H28B 111.3 . . ?
N4 C28 C27 102.28(15) . . ?
H28A C28 H28B 109.2 . . ?
C27 C28 H28A 111.3 . . ?
C27 C28 H28B 111.3 . . ?
C61 C66 C76 120.91(17) . . ?
C65 C66 C61 117.49(18) . . ?
C65 C66 C76 121.57(18) . . ?
C5 C22 C17 117.59(17) . . ?
C23 C22 C5 120.13(19) . . ?
C23 C22 C17 122.27(18) . . ?
C31 C36 C46 122.03(18) . . ?
C35 C36 C31 117.4(2) . . ?
C35 C36 C46 120.51(19) . . ?
C31 C32 C43 120.71(18) . . ?
C33 C32 C31 117.88(19) . . ?
C33 C32 C43 121.42(19) . . ?
C6 C17 C22 118.50(17) . . ?
C18 C17 C22 121.45(18) . . ?
C18 C17 C6 120.04(19) . . ?
C64 C63 H63 119.3 . . ?
C64 C63 C62 121.44(19) . . ?
C62 C63 H63 119.3 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 C65 119.90(19) . . ?
C63 C64 H64 120.0 . . ?
C32 C43 H43 107.6 . . ?
C32 C43 C45 113.03(18) . . ?
C32 C43 C44 111.49(19) . . ?
C45 C43 H43 107.6 . . ?
C44 C43 H43 107.6 . . ?
C44 C43 C45 109.31(19) . . ?
C37 C38 C52 121.83(18) . . ?
C39 C38 C37 117.47(19) . . ?
C39 C38 C52 120.69(19) . . ?
C55 C60 C59 117.86(19) . . ?
C55 C60 C67 122.14(18) . . ?
C59 C60 C67 120.00(19) . . ?
C60 C55 N6 119.87(17) . . ?
C60 C55 C56 122.44(18) . . ?
C56 C55 N6 117.60(17) . . ?
C61 C62 C73 122.56(17) . . ?
C63 C62 C61 117.58(18) . . ?
C63 C62 C73 119.86(18) . . ?
C66 C76 H76 107.5 . . ?
C66 C76 C77 110.43(17) . . ?
C66 C76 C78 113.77(17) . . ?
C77 C76 H76 107.5 . . ?
C78 C76 H76 107.5 . . ?
C78 C76 C77 109.87(17) . . ?
C62 C73 H73 108.1 . . ?
C62 C73 C74 110.49(18) . . ?
C62 C73 C75 111.13(19) . . ?
C74 C73 H73 108.1 . . ?
C74 C73 C75 110.73(18) . . ?
C75 C73 H73 108.1 . . ?
N3 C27 C28 102.14(15) . . ?
N3 C27 H27A 111.3 . . ?
N3 C27 H27B 111.3 . . ?
C28 C27 H27A 111.3 . . ?
C28 C27 H27B 111.3 . . ?
H27A C27 H27B 109.2 . . ?
C4 C11 H11 118.8 . . ?
C10 C11 C4 122.4(2) . . ?
C10 C11 H11 118.8 . . ?
C37 C42 C49 121.60(18) . . ?
C41 C42 C37 117.53(19) . . ?
C41 C42 C49 120.84(19) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(2) . . ?
C40 C39 H39 119.3 . . ?
C17 C6 Zn2 106.61(15) . . ?
C21 C6 Zn2 135.96(17) . . ?
C21 C6 C17 117.4(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C5 C26 H26 118.8 . . ?
C25 C26 C5 122.4(2) . . ?
C25 C26 H26 118.8 . . ?
C3 C16 H16 118.9 . . ?
C15 C16 C3 122.2(2) . . ?
C15 C16 H16 118.9 . . ?
C42 C41 H41 119.3 . . ?
C40 C41 C42 121.4(2) . . ?
C40 C41 H41 119.3 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 119.6 . . ?
C36 C46 H46 108.0 . . ?
C36 C46 C48 110.0(2) . . ?
C48 C46 H46 108.0 . . ?
C47 C46 C36 112.7(2) . . ?
C47 C46 H46 108.0 . . ?
C47 C46 C48 110.10(19) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.1(2) . . ?
C24 C23 H23 119.5 . . ?
C36 C35 H35 119.5 . . ?
C34 C35 C36 121.0(2) . . ?
C34 C35 H35 119.5 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.49(19) . . ?
C25 C24 H24 120.3 . . ?
C42 C49 H49 107.8 . . ?
C42 C49 C51 112.6(2) . . ?
C42 C49 C50 110.1(2) . . ?
C51 C49 H49 107.8 . . ?
C50 C49 H49 107.8 . . ?
C50 C49 C51 110.6(2) . . ?
C55 C56 C70 121.61(19) . . ?
C57 C56 C55 117.25(19) . . ?
C57 C56 C70 121.1(2) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 C60 120.6(2) . . ?
C58 C59 H59 119.7 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C60 C67 H67 108.0 . . ?
C60 C67 C68 111.83(19) . . ?
C60 C67 C69 110.7(2) . . ?
C68 C67 H67 108.0 . . ?
C69 C67 H67 108.0 . . ?
C69 C67 C68 110.15(18) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.08(19) . . ?
C15 C14 H14 120.0 . . ?
C59 C58 H58 119.7 . . ?
C59 C58 C57 120.5(2) . . ?
C57 C58 H58 119.7 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.7 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 119.9(2) . . ?
C41 C40 H40 120.0 . . ?
C56 C57 H57 119.4 . . ?
C58 C57 C56 121.3(2) . . ?
C58 C57 H57 119.4 . . ?
C56 C70 H70 108.0 . . ?
C56 C70 C72 110.1(2) . . ?
C56 C70 C71 113.0(2) . . ?
C72 C70 H70 108.0 . . ?
C72 C70 C71 109.5(2) . . ?
C71 C70 H70 108.0 . . ?
C11 C10 H10 120.4 . . ?
C9 C10 C11 119.2(2) . . ?
C9 C10 H10 120.4 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C26 C25 H25 120.2 . . ?
C24 C25 C26 119.5(2) . . ?
C24 C25 H25 120.2 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.5(2) . . ?
C14 C15 H15 120.2 . . ?
C33 C34 C35 120.5(2) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C38 C52 H52 107.8 . . ?
C38 C52 C53 111.6(2) . . ?
C38 C52 C54 110.8(2) . . ?
C53 C52 H52 107.8 . . ?
C54 C52 H52 107.8 . . ?
C54 C52 C53 110.81(19) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C6 C21 H21 118.9 . . ?
C20 C21 C6 122.2(2) . . ?
C20 C21 H21 118.9 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 C4 C7 C12 1.4(2) . . . . ?
Zn1 C4 C7 C8 -178.35(16) . . . . ?
Zn1 C4 C11 C10 177.35(18) . . . . ?
Zn1 C3 C16 C15 -172.23(16) . . . . ?
Zn2 C5 C22 C17 3.7(2) . . . . ?
Zn2 C5 C22 C23 -177.21(15) . . . . ?
Zn2 C5 C26 C25 176.47(17) . . . . ?
Zn2 C6 C21 C20 -178.8(3) . . . . ?
N5 C29 C30 N6 -13.59(18) . . . . ?
N5 C61 C66 C65 -176.38(16) . . . . ?
N5 C61 C66 C76 5.6(3) . . . . ?
N5 C61 C62 C63 177.69(17) . . . . ?
N5 C61 C62 C73 -2.2(3) . . . . ?
N4 C31 C36 C46 -8.9(3) . . . . ?
N4 C31 C36 C35 173.01(18) . . . . ?
N4 C31 C32 C43 7.7(3) . . . . ?
N4 C31 C32 C33 -172.48(18) . . . . ?
N4 C28 C27 N3 -10.83(18) . . . . ?
N6 C55 C56 C57 -177.59(19) . . . . ?
N6 C55 C56 C70 4.0(3) . . . . ?
N3 C37 C38 C39 175.24(19) . . . . ?
N3 C37 C38 C52 -6.0(3) . . . . ?
N3 C37 C42 C41 -175.22(19) . . . . ?
N3 C37 C42 C49 6.6(3) . . . . ?
C1 N4 C31 C36 78.0(2) . . . . ?
C1 N4 C31 C32 -107.6(2) . . . . ?
C1 N4 C28 C27 10.6(2) . . . . ?
C1 N3 C37 C38 88.8(2) . . . . ?
C1 N3 C37 C42 -94.7(2) . . . . ?
C1 N3 C27 C28 9.1(2) . . . . ?
C2 N5 C29 C30 13.2(2) . . . . ?
C2 N5 C61 C66 -106.2(2) . . . . ?
C2 N5 C61 C62 77.5(2) . . . . ?
C2 N6 C30 C29 11.5(2) . . . . ?
C2 N6 C55 C60 89.3(2) . . . . ?
C2 N6 C55 C56 -94.1(2) . . . . ?
C4 C7 C12 C3 1.5(3) . . . . ?
C4 C7 C12 C13 -176.97(18) . . . . ?
C4 C7 C8 C9 0.8(3) . . . . ?
C4 C11 C10 C9 -0.1(4) . . . . ?
C29 N5 C2 Zn2 174.46(12) . . . . ?
C29 N5 C2 N6 -6.4(2) . . . . ?
C29 N5 C61 C66 85.7(2) . . . . ?
C29 N5 C61 C62 -90.5(2) . . . . ?
C5 C22 C17 C6 0.1(3) . . . . ?
C5 C22 C17 C18 178.64(18) . . . . ?
C5 C22 C23 C24 0.1(3) . . . . ?
C5 C26 C25 C24 -0.3(3) . . . . ?
C61 N5 C2 Zn2 5.7(3) . . . . ?
C61 N5 C2 N6 -175.15(16) . . . . ?
C61 N5 C29 C30 -177.32(16) . . . . ?
C61 C66 C76 C77 81.0(2) . . . . ?
C61 C66 C76 C78 -154.88(19) . . . . ?
C61 C62 C73 C74 -114.0(2) . . . . ?
C61 C62 C73 C75 122.7(2) . . . . ?
C37 N3 C1 Zn1 -0.9(3) . . . . ?
C37 N3 C1 N4 -179.23(16) . . . . ?
C37 N3 C27 C28 -174.14(16) . . . . ?
C37 C38 C39 C40 0.2(3) . . . . ?
C37 C38 C52 C53 125.7(2) . . . . ?
C37 C38 C52 C54 -110.3(2) . . . . ?
C37 C42 C41 C40 -0.3(3) . . . . ?
C37 C42 C49 C51 -129.8(2) . . . . ?
C37 C42 C49 C50 106.3(2) . . . . ?
C7 C4 C11 C10 -0.2(3) . . . . ?
C7 C12 C3 Zn1 -3.5(2) . . . . ?
C7 C12 C3 C16 -178.56(17) . . . . ?
C7 C12 C13 C14 177.35(18) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C65 C66 C76 C77 -96.9(2) . . . . ?
C65 C66 C76 C78 27.2(3) . . . . ?
C12 C7 C8 C9 -179.0(2) . . . . ?
C12 C3 C16 C15 1.0(3) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C3 C12 C13 C14 -1.1(3) . . . . ?
C3 C16 C15 C14 -0.8(3) . . . . ?
C30 N6 C2 Zn2 175.39(13) . . . . ?
C30 N6 C2 N5 -3.7(2) . . . . ?
C30 N6 C55 C60 -89.4(2) . . . . ?
C30 N6 C55 C56 87.2(2) . . . . ?
C31 N4 C1 Zn1 11.7(3) . . . . ?
C31 N4 C1 N3 -169.89(16) . . . . ?
C31 N4 C28 C27 176.70(16) . . . . ?
C31 C36 C46 C48 -101.0(2) . . . . ?
C31 C36 C46 C47 135.7(2) . . . . ?
C31 C36 C35 C34 -0.7(3) . . . . ?
C31 C32 C43 C45 -156.3(2) . . . . ?
C31 C32 C43 C44 80.0(2) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C28 N4 C1 Zn1 176.31(13) . . . . ?
C28 N4 C1 N3 -5.3(2) . . . . ?
C28 N4 C31 C36 -85.9(2) . . . . ?
C28 N4 C31 C32 88.6(2) . . . . ?
C66 C61 C62 C63 1.6(3) . . . . ?
C66 C61 C62 C73 -178.22(18) . . . . ?
C66 C65 C64 C63 1.0(3) . . . . ?
C22 C5 C26 C25 -0.4(3) . . . . ?
C22 C17 C6 Zn2 -3.7(2) . . . . ?
C22 C17 C6 C21 177.1(2) . . . . ?
C22 C17 C18 C19 -177.1(2) . . . . ?
C22 C23 C24 C25 -0.9(3) . . . . ?
C36 C31 C32 C43 -178.06(19) . . . . ?
C36 C31 C32 C33 1.8(3) . . . . ?
C36 C35 C34 C33 2.0(4) . . . . ?
C32 C31 C36 C46 176.85(19) . . . . ?
C32 C31 C36 C35 -1.3(3) . . . . ?
C32 C33 C34 C35 -1.4(4) . . . . ?
C17 C22 C23 C24 179.19(18) . . . . ?
C17 C6 C21 C20 0.0(5) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C63 C62 C73 C74 66.2(2) . . . . ?
C63 C62 C73 C75 -57.2(3) . . . . ?
C64 C65 C66 C61 -1.1(3) . . . . ?
C64 C65 C66 C76 176.95(19) . . . . ?
C64 C63 C62 C61 -1.7(3) . . . . ?
C64 C63 C62 C73 178.13(19) . . . . ?
C43 C32 C33 C34 179.4(2) . . . . ?
C38 C37 C42 C41 1.2(3) . . . . ?
C38 C37 C42 C49 -177.0(2) . . . . ?
C38 C39 C40 C41 0.6(4) . . . . ?
C60 C55 C56 C57 -1.1(3) . . . . ?
C60 C55 C56 C70 -179.5(2) . . . . ?
C60 C59 C58 C57 0.2(4) . . . . ?
C55 N6 C2 Zn2 -3.3(3) . . . . ?
C55 N6 C2 N5 177.53(17) . . . . ?
C55 N6 C30 C29 -169.64(16) . . . . ?
C55 C60 C59 C58 -0.8(3) . . . . ?
C55 C60 C67 C68 139.7(2) . . . . ?
C55 C60 C67 C69 -97.1(2) . . . . ?
C55 C56 C57 C58 0.4(3) . . . . ?
C55 C56 C70 C72 88.2(3) . . . . ?
C55 C56 C70 C71 -149.0(2) . . . . ?
C62 C61 C66 C65 -0.2(3) . . . . ?
C62 C61 C66 C76 -178.29(17) . . . . ?
C62 C63 C64 C65 0.5(3) . . . . ?
C27 N3 C1 Zn1 175.61(13) . . . . ?
C27 N3 C1 N4 -2.8(2) . . . . ?
C27 N3 C37 C38 -87.4(2) . . . . ?
C27 N3 C37 C42 89.1(2) . . . . ?
C11 C4 C7 C12 179.60(18) . . . . ?
C11 C4 C7 C8 -0.2(3) . . . . ?
C11 C10 C9 C8 0.7(4) . . . . ?
C42 C37 C38 C39 -1.1(3) . . . . ?
C42 C37 C38 C52 177.6(2) . . . . ?
C42 C41 C40 C39 -0.6(4) . . . . ?
C39 C38 C52 C53 -55.6(3) . . . . ?
C39 C38 C52 C54 68.4(3) . . . . ?
C6 C17 C18 C19 1.5(3) . . . . ?
C6 C21 C20 C19 1.6(6) . . . . ?
C13 C12 C3 Zn1 175.01(15) . . . . ?
C13 C12 C3 C16 -0.1(3) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C26 C5 C22 C17 -178.58(17) . . . . ?
C26 C5 C22 C23 0.5(3) . . . . ?
C41 C42 C49 C51 52.1(3) . . . . ?
C41 C42 C49 C50 -71.8(3) . . . . ?
C33 C32 C43 C45 23.8(3) . . . . ?
C33 C32 C43 C44 -99.8(2) . . . . ?
C46 C36 C35 C34 -178.8(2) . . . . ?
C23 C22 C17 C6 -179.03(19) . . . . ?
C23 C22 C17 C18 -0.4(3) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C35 C36 C46 C48 77.0(3) . . . . ?
C35 C36 C46 C47 -46.2(3) . . . . ?
C49 C42 C41 C40 177.9(2) . . . . ?
C59 C60 C55 N6 177.73(19) . . . . ?
C59 C60 C55 C56 1.3(3) . . . . ?
C59 C60 C67 C68 -40.8(3) . . . . ?
C59 C60 C67 C69 82.4(3) . . . . ?
C59 C58 C57 C56 0.1(4) . . . . ?
C18 C17 C6 Zn2 177.65(15) . . . . ?
C18 C17 C6 C21 -1.5(3) . . . . ?
C18 C19 C20 C21 -1.6(5) . . . . ?
C67 C60 C55 N6 -2.7(3) . . . . ?
C67 C60 C55 C56 -179.2(2) . . . . ?
C67 C60 C59 C58 179.6(2) . . . . ?
C8 C7 C12 C3 -178.75(19) . . . . ?
C8 C7 C12 C13 2.8(3) . . . . ?
C57 C56 C70 C72 -90.2(3) . . . . ?
C57 C56 C70 C71 32.6(3) . . . . ?
C70 C56 C57 C58 178.8(2) . . . . ?
C52 C38 C39 C40 -178.6(2) . . . . ?

_olex2_submission_original_sample_id C39H46N2Zn
_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 1.168
_oxdiff_exptl_absorpt_empirical_full_min 0.850
