# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_20220331fl_0m
_database_code_depnum_ccdc_archive 'CCDC 2300136'
loop_
_audit_author_name
_audit_author_address
'jiaxiang Liu'
;Xijing University
China
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;
_audit_creation_date             2023-10-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H40 N6 O4 Zn, C H4 O'
_chemical_formula_sum            'C41 H44 N6 O5 Zn'
_chemical_formula_weight         766.19
_chemical_absolute_configuration .
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.4625(6)
_cell_length_b                   13.1925(7)
_cell_length_c                   14.4678(7)
_cell_angle_alpha                67.905(2)
_cell_angle_beta                 83.474(2)
_cell_angle_gamma                70.309(2)
_cell_volume                     1908.38(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      55.146
_cell_measurement_theta_min      3.563
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1277 before and 0.0794 after correction.
The Ratio of minimum to maximum transmission is 0.8130.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish yellow'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49066
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.197
_diffrn_reflns_theta_min         3.563
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.85
_diffrn_source_power             0.199101
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.968
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                12053
_reflns_number_total             14292
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         14292
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.073
_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)+(0.0498P)²+0.1417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1016
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.95(3)
 0.05(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C44(H44), C45(H45)
3.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C1(H1C,H1D), N2(H2A,H2B), C2(H2C,H2D), C5(H5A,H5B), C6(H6A,H6B),
 N7(H7A,H7B), N8(H8B,H8A), C42(H42A,H42B), C43(H43A,H43B), C46(H46A,H46B),
 C47(H47A,H47B)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C36(H36),
  C37(H37), C38(H38), C39(H39), C40(H40), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65),
  C66(H66), C67(H67), C68(H68), C69(H69), C77(H77), C78(H78), C79(H79),
 C80(H80), C81(H81)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C33(H33A,H33B,H33C), C57(H57A,H57B,H57C), C74(H74A,H74B,
 H74C), C41(H41A,H41B,H41C), C82(H82A,H82B,H82C)
3.e Idealised tetrahedral OH refined as rotating group:
 O5(H5), O10(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.79722(4) 0.48940(4) 0.42919(3) 0.02740(19) Uani 1 1 d . . . . .
O1 O 0.8126(4) 0.4318(4) 0.3105(3) 0.0345(10) Uani 1 1 d . . . . .
N1 N 0.9424(4) 0.3379(4) 0.5081(4) 0.0325(12) Uani 1 1 d . . . . .
H1A H 1.013664 0.332360 0.472647 0.039 Uiso 1 1 calc R U . . .
H1B H 0.956939 0.337961 0.568583 0.039 Uiso 1 1 calc R U . . .
C1 C 0.9261(5) 0.0285(4) 0.5944(4) 0.0559(14) Uani 1 1 d . . . . .
H1C H 0.924225 0.023739 0.527930 0.067 Uiso 1 1 calc R U . . .
H1D H 0.980792 -0.046365 0.638915 0.067 Uiso 1 1 calc R U . . .
O2 O 0.9133(4) 0.5899(4) 0.3464(3) 0.0312(9) Uani 1 1 d . . . . .
N2 N 0.6870(4) 0.3831(4) 0.5009(3) 0.0310(12) Uani 1 1 d . . . . .
H2A H 0.631175 0.414972 0.540316 0.037 Uiso 1 1 calc R U . . .
H2B H 0.644302 0.378117 0.454322 0.037 Uiso 1 1 calc R U . . .
C2 C 0.9775(6) 0.1243(6) 0.5852(5) 0.0443(17) Uani 1 1 d . . . . .
H2C H 0.984949 0.125063 0.652431 0.053 Uiso 1 1 calc R U . . .
H2D H 1.061451 0.108484 0.556541 0.053 Uiso 1 1 calc R U . . .
O3 O 0.6453(4) 0.6330(3) 0.3590(3) 0.0315(10) Uani 1 1 d . . . . .
N3 N 0.8166(5) 0.4750(5) 0.1393(3) 0.0343(12) Uani 1 1 d . . . . .
C3 C 0.8951(4) 0.2418(4) 0.5196(3) 0.0329(9) Uani 1 1 d . . . . .
H3 H 0.889562 0.239738 0.451927 0.039 Uiso 1 1 calc R U . . .
O4 O 0.7834(4) 0.5576(4) 0.5423(3) 0.0315(9) Uani 1 1 d . . . . .
N4 N 0.8488(5) 0.5543(5) 0.0520(3) 0.0349(12) Uani 1 1 d . . . . .
C4 C 0.7648(4) 0.2664(4) 0.5623(3) 0.0317(10) Uani 1 1 d . . . . .
H4 H 0.771474 0.266071 0.630752 0.038 Uiso 1 1 calc R U . . .
N5 N 0.5858(4) 0.8335(4) 0.2964(3) 0.0278(10) Uani 1 1 d . . . . .
C5 C 0.7105(7) 0.1718(6) 0.5725(5) 0.0478(18) Uani 1 1 d . . . . .
H5A H 0.699141 0.172494 0.505413 0.057 Uiso 1 1 calc R U . . .
H5B H 0.628202 0.187325 0.603831 0.057 Uiso 1 1 calc R U . . .
N6 N 0.5912(4) 0.9240(4) 0.3227(4) 0.0335(11) Uani 1 1 d . . . . .
C6 C 0.7959(6) 0.0519(5) 0.6362(4) 0.0512(15) Uani 1 1 d . . . . .
H6A H 0.799214 0.047961 0.705636 0.061 Uiso 1 1 calc R U . . .
H6B H 0.761616 -0.008165 0.637468 0.061 Uiso 1 1 calc R U . . .
C7 C 0.7898(7) 0.2860(6) 0.2064(5) 0.0501(18) Uani 1 1 d . . . . .
H7 H 0.837019 0.266253 0.264105 0.060 Uiso 1 1 calc R U . . .
C8 C 0.7413(9) 0.2079(8) 0.1959(6) 0.072(3) Uani 1 1 d . . . . .
H8 H 0.753013 0.134871 0.248001 0.086 Uiso 1 1 calc R U . . .
C9 C 0.6769(8) 0.2344(8) 0.1119(7) 0.068(2) Uani 1 1 d . . . . .
H9 H 0.644357 0.179886 0.105692 0.081 Uiso 1 1 calc R U . . .
C10 C 0.6594(8) 0.3364(9) 0.0385(6) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.614827 0.353595 -0.019903 0.084 Uiso 1 1 calc R U . . .
C11 C 0.7052(7) 0.4184(8) 0.0458(5) 0.0544(18) Uani 1 1 d . . . . .
H11 H 0.692927 0.490559 -0.007400 0.065 Uiso 1 1 calc R U . . .
C12 C 0.7683(6) 0.3937(6) 0.1310(5) 0.0370(16) Uani 1 1 d . . . . .
C13 C 0.8373(5) 0.4919(5) 0.2232(4) 0.0251(12) Uani 1 1 d . . . . .
C14 C 0.8876(5) 0.5851(5) 0.1890(4) 0.0273(12) Uani 1 1 d . . . . .
C15 C 0.8919(5) 0.6175(6) 0.0815(4) 0.0323(13) Uani 1 1 d . . . . .
C16 C 0.9390(7) 0.7074(7) 0.0036(4) 0.0459(17) Uani 1 1 d . . . . .
H16A H 1.028508 0.686746 0.013044 0.069 Uiso 1 1 calc R U . . .
H16B H 0.897013 0.782630 0.009850 0.069 Uiso 1 1 calc R U . . .
H16C H 0.922295 0.711510 -0.062865 0.069 Uiso 1 1 calc R U . . .
C17 C 0.9225(5) 0.6284(5) 0.2521(4) 0.0264(12) Uani 1 1 d . . . . .
C18 C 0.9746(6) 0.7259(6) 0.2069(4) 0.0321(13) Uani 1 1 d . . . . .
C19 C 1.0992(6) 0.7046(6) 0.1853(5) 0.0443(15) Uani 1 1 d . . . . .
H19 H 1.152717 0.627309 0.201518 0.053 Uiso 1 1 calc R U . . .
C20 C 1.1465(7) 0.7944(7) 0.1407(5) 0.0513(17) Uani 1 1 d . . . . .
H20 H 1.232316 0.779024 0.126531 0.062 Uiso 1 1 calc R U . . .
C21 C 1.0705(7) 0.9045(7) 0.1170(5) 0.0530(18) Uani 1 1 d . . . . .
H21 H 1.103511 0.966200 0.085668 0.064 Uiso 1 1 calc R U . . .
C22 C 0.9452(8) 0.9286(6) 0.1377(5) 0.0562(19) Uani 1 1 d . . . . .
H22 H 0.892400 1.006295 0.120604 0.067 Uiso 1 1 calc R U . . .
C23 C 0.8978(6) 0.8378(6) 0.1840(5) 0.0428(16) Uani 1 1 d . . . . .
H23 H 0.812336 0.853084 0.199628 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5587(6) 0.7868(6) 0.1534(4) 0.0356(14) Uani 1 1 d . . . . .
H24 H 0.628023 0.718555 0.175208 0.043 Uiso 1 1 calc R U . . .
C25 C 0.4942(6) 0.8144(6) 0.0682(4) 0.0385(15) Uani 1 1 d . . . . .
H25 H 0.520047 0.765207 0.030636 0.046 Uiso 1 1 calc R U . . .
C26 C 0.3911(7) 0.9138(7) 0.0359(5) 0.0497(18) Uani 1 1 d . . . . .
H26 H 0.346081 0.931742 -0.022520 0.060 Uiso 1 1 calc R U . . .
C27 C 0.3555(6) 0.9857(6) 0.0906(5) 0.0435(16) Uani 1 1 d . . . . .
H27 H 0.286322 1.053979 0.068457 0.052 Uiso 1 1 calc R U . . .
C28 C 0.4188(6) 0.9598(6) 0.1767(5) 0.0395(15) Uani 1 1 d . . . . .
H28 H 0.392880 1.009012 0.214201 0.047 Uiso 1 1 calc R U . . .
C29 C 0.5214(5) 0.8602(5) 0.2075(4) 0.0300(13) Uani 1 1 d . . . . .
C30 C 0.6392(5) 0.7285(5) 0.3673(4) 0.0275(13) Uani 1 1 d . . . . .
C31 C 0.6762(5) 0.7496(5) 0.4461(4) 0.0284(13) Uani 1 1 d . . . . .
C32 C 0.6444(5) 0.8742(5) 0.4120(4) 0.0321(13) Uani 1 1 d . . . . .
C33 C 0.6728(6) 0.9472(5) 0.4577(4) 0.0398(14) Uani 1 1 d . . . . .
H33A H 0.623290 0.945705 0.517755 0.060 Uiso 1 1 calc R U . . .
H33B H 0.652669 1.026703 0.409832 0.060 Uiso 1 1 calc R U . . .
H33C H 0.761059 0.917175 0.475575 0.060 Uiso 1 1 calc R U . . .
C34 C 0.7314(5) 0.6598(5) 0.5356(4) 0.0267(12) Uani 1 1 d . . . . .
C35 C 0.7273(5) 0.6830(5) 0.6303(4) 0.0293(13) Uani 1 1 d . . . . .
C36 C 0.6178(6) 0.7566(6) 0.6566(4) 0.0376(15) Uani 1 1 d . . . . .
H36 H 0.549315 0.798161 0.611318 0.045 Uiso 1 1 calc R U . . .
C37 C 0.6112(6) 0.7675(6) 0.7481(5) 0.0425(16) Uani 1 1 d . . . . .
H37 H 0.537394 0.815590 0.766339 0.051 Uiso 1 1 calc R U . . .
C38 C 0.7099(7) 0.7097(6) 0.8129(5) 0.0476(18) Uani 1 1 d . . . . .
H38 H 0.705815 0.720614 0.874597 0.057 Uiso 1 1 calc R U . . .
C39 C 0.8167(6) 0.6346(6) 0.7888(5) 0.0436(16) Uani 1 1 d . . . . .
H39 H 0.883764 0.591850 0.835359 0.052 Uiso 1 1 calc R U . . .
C40 C 0.8250(6) 0.6226(6) 0.6982(4) 0.0339(14) Uani 1 1 d . . . . .
H40 H 0.898493 0.572372 0.681711 0.041 Uiso 1 1 calc R U . . .
Zn2 Zn 0.19650(4) 0.49438(4) 0.57007(3) 0.02704(18) Uani 1 1 d . . . . .
O6 O 0.0793(3) 0.3924(3) 0.6508(2) 0.0295(9) Uani 1 1 d . . . . .
O7 O 0.1742(4) 0.5513(3) 0.6900(3) 0.0303(9) Uani 1 1 d . . . . .
N7 N 0.0571(4) 0.6445(4) 0.4857(3) 0.0288(11) Uani 1 1 d . . . . .
H7A H 0.019696 0.628192 0.443293 0.035 Uiso 1 1 calc R U . . .
H7B H -0.001415 0.669711 0.527139 0.035 Uiso 1 1 calc R U . . .
O8 O 0.3473(4) 0.3505(3) 0.6453(3) 0.0314(9) Uani 1 1 d . . . . .
N8 N 0.3105(5) 0.5997(5) 0.5027(4) 0.0347(12) Uani 1 1 d . . . . .
H8B H 0.373280 0.582754 0.544826 0.042 Uiso 1 1 calc R U . . .
H8A H 0.343502 0.589531 0.445319 0.042 Uiso 1 1 calc R U . . .
O9 O 0.2157(4) 0.4234(4) 0.4595(3) 0.0340(10) Uani 1 1 d . . . . .
N9 N 0.1741(4) 0.5029(5) 0.8620(3) 0.0330(11) Uani 1 1 d . . . . .
N10 N 0.1428(5) 0.4219(5) 0.9479(3) 0.0419(13) Uani 1 1 d . . . . .
N11 N 0.4117(5) 0.1494(5) 0.7075(4) 0.0342(12) Uani 1 1 d . . . . .
N12 N 0.4125(5) 0.0589(5) 0.6785(4) 0.0359(12) Uani 1 1 d . . . . .
C42 C 0.0839(6) 0.9509(4) 0.3486(4) 0.0564(13) Uani 1 1 d . . . . .
H42A H 0.106638 0.948193 0.281316 0.068 Uiso 1 1 calc R U . . .
H42B H 0.025026 1.028488 0.340671 0.068 Uiso 1 1 calc R U . . .
C43 C 0.0210(6) 0.8581(6) 0.4062(5) 0.0464(17) Uani 1 1 d . . . . .
H43A H -0.011423 0.867416 0.469983 0.056 Uiso 1 1 calc R U . . .
H43B H -0.049793 0.868783 0.366293 0.056 Uiso 1 1 calc R U . . .
C44 C 0.1133(4) 0.7367(3) 0.4274(3) 0.0320(9) Uani 1 1 d . . . . .
H44 H 0.139978 0.727769 0.361880 0.038 Uiso 1 1 calc R U . . .
C45 C 0.2269(4) 0.7192(4) 0.4817(3) 0.0325(10) Uani 1 1 d . . . . .
H45 H 0.200140 0.728498 0.547073 0.039 Uiso 1 1 calc R U . . .
C46 C 0.2890(7) 0.8108(6) 0.4231(5) 0.0418(16) Uani 1 1 d . . . . .
H46A H 0.361546 0.799400 0.461483 0.050 Uiso 1 1 calc R U . . .
H46B H 0.318663 0.802048 0.358730 0.050 Uiso 1 1 calc R U . . .
C47 C 0.1992(6) 0.9305(5) 0.4041(4) 0.0513(15) Uani 1 1 d . . . . .
H47A H 0.240298 0.988070 0.364375 0.062 Uiso 1 1 calc R U . . .
H47B H 0.175168 0.941218 0.468528 0.062 Uiso 1 1 calc R U . . .
C48 C 0.2055(7) 0.6901(6) 0.7967(5) 0.0504(18) Uani 1 1 d . . . . .
H48 H 0.158362 0.710304 0.738782 0.060 Uiso 1 1 calc R U . . .
C49 C 0.2561(8) 0.7689(8) 0.8061(6) 0.066(2) Uani 1 1 d . . . . .
H49 H 0.242205 0.843094 0.755452 0.079 Uiso 1 1 calc R U . . .
C50 C 0.3272(9) 0.7367(10) 0.8910(7) 0.080(3) Uani 1 1 d . . . . .
H50 H 0.365117 0.787886 0.897008 0.096 Uiso 1 1 calc R U . . .
C51 C 0.3424(8) 0.6298(9) 0.9665(6) 0.070(2) Uani 1 1 d . . . . .
H51 H 0.386670 0.609886 1.025772 0.084 Uiso 1 1 calc R U . . .
C52 C 0.2936(7) 0.5525(8) 0.9560(5) 0.0538(19) Uani 1 1 d . . . . .
H52 H 0.307397 0.478142 1.006370 0.065 Uiso 1 1 calc R U . . .
C53 C 0.2240(6) 0.5841(6) 0.8708(4) 0.0376(16) Uani 1 1 d . . . . .
C54 C 0.1522(5) 0.4894(5) 0.7767(4) 0.0303(13) Uani 1 1 d . . . . .
C55 C 0.1047(5) 0.3953(5) 0.8095(4) 0.0280(13) Uani 1 1 d . . . . .
C56 C 0.1014(6) 0.3605(6) 0.9164(4) 0.0345(14) Uani 1 1 d . . . . .
C57 C 0.0534(6) 0.2689(6) 0.9920(4) 0.0446(16) Uani 1 1 d . . . . .
H57A H 0.073626 0.259418 1.059374 0.067 Uiso 1 1 calc R U . . .
H57B H 0.092185 0.195653 0.981478 0.067 Uiso 1 1 calc R U . . .
H57C H -0.036653 0.292218 0.984096 0.067 Uiso 1 1 calc R U . . .
C58 C 0.0707(5) 0.3516(5) 0.7449(4) 0.0270(13) Uani 1 1 d . . . . .
C59 C 0.0219(5) 0.2517(5) 0.7875(4) 0.0308(13) Uani 1 1 d . . . . .
C60 C -0.1048(6) 0.2709(6) 0.7998(4) 0.0434(15) Uani 1 1 d . . . . .
H60 H -0.160566 0.347553 0.780445 0.052 Uiso 1 1 calc R U . . .
C61 C -0.1497(7) 0.1780(7) 0.8405(5) 0.0525(17) Uani 1 1 d . . . . .
H61 H -0.236358 0.191175 0.848591 0.063 Uiso 1 1 calc R U . . .
C62 C -0.0682(8) 0.0661(7) 0.8693(5) 0.0541(18) Uani 1 1 d . . . . .
H62 H -0.098939 0.002629 0.898839 0.065 Uiso 1 1 calc R U . . .
C63 C 0.0559(7) 0.0468(7) 0.8554(5) 0.0514(18) Uani 1 1 d . . . . .
H63 H 0.111207 -0.030055 0.874338 0.062 Uiso 1 1 calc R U . . .
C64 C 0.1021(7) 0.1395(6) 0.8133(5) 0.0423(16) Uani 1 1 d . . . . .
H64 H 0.188437 0.125728 0.802471 0.051 Uiso 1 1 calc R U . . .
C65 C 0.4367(6) 0.1960(6) 0.8500(4) 0.0357(14) Uani 1 1 d . . . . .
H65 H 0.366230 0.263236 0.828963 0.043 Uiso 1 1 calc R U . . .
C66 C 0.5028(7) 0.1681(7) 0.9374(5) 0.0455(17) Uani 1 1 d . . . . .
H66 H 0.479131 0.217891 0.974360 0.055 Uiso 1 1 calc R U . . .
C67 C 0.6009(6) 0.0690(6) 0.9683(4) 0.0420(16) Uani 1 1 d . . . . .
H67 H 0.645319 0.050083 1.027280 0.050 Uiso 1 1 calc R U . . .
C68 C 0.6360(6) -0.0023(7) 0.9169(5) 0.0455(17) Uani 1 1 d . . . . .
H68 H 0.703413 -0.071808 0.940963 0.055 Uiso 1 1 calc R U . . .
C69 C 0.5746(6) 0.0243(6) 0.8287(4) 0.0361(14) Uani 1 1 d . . . . .
H69 H 0.600480 -0.025780 0.792027 0.043 Uiso 1 1 calc R U . . .
C70 C 0.4752(5) 0.1252(6) 0.7955(4) 0.0329(14) Uani 1 1 d . . . . .
C71 C 0.3582(5) 0.2554(5) 0.6355(4) 0.0284(13) Uani 1 1 d . . . . .
C72 C 0.3255(5) 0.2323(5) 0.5549(4) 0.0304(13) Uani 1 1 d . . . . .
C73 C 0.3615(5) 0.1096(5) 0.5888(4) 0.0301(13) Uani 1 1 d . . . . .
C74 C 0.3382(6) 0.0332(6) 0.5427(5) 0.0415(15) Uani 1 1 d . . . . .
H74A H 0.265490 0.076624 0.498131 0.062 Uiso 1 1 calc R U . . .
H74B H 0.323143 -0.033893 0.595387 0.062 Uiso 1 1 calc R U . . .
H74C H 0.410677 0.007213 0.504470 0.062 Uiso 1 1 calc R U . . .
C75 C 0.2692(5) 0.3209(5) 0.4646(4) 0.0313(13) Uani 1 1 d . . . . .
C76 C 0.2753(5) 0.2983(5) 0.3700(4) 0.0284(12) Uani 1 1 d . . . . .
C77 C 0.3809(6) 0.2272(5) 0.3448(4) 0.0370(15) Uani 1 1 d . . . . .
H77 H 0.450139 0.188594 0.389410 0.044 Uiso 1 1 calc R U . . .
C78 C 0.3878(6) 0.2108(6) 0.2537(5) 0.0442(17) Uani 1 1 d . . . . .
H78 H 0.460221 0.159406 0.237288 0.053 Uiso 1 1 calc R U . . .
C79 C 0.2874(7) 0.2708(6) 0.1878(5) 0.0475(18) Uani 1 1 d . . . . .
H79 H 0.292602 0.262918 0.124697 0.057 Uiso 1 1 calc R U . . .
C80 C 0.1807(7) 0.3414(6) 0.2130(4) 0.0462(17) Uani 1 1 d . . . . .
H80 H 0.110877 0.379282 0.169052 0.055 Uiso 1 1 calc R U . . .
C81 C 0.1755(6) 0.3574(6) 0.3041(4) 0.0374(15) Uani 1 1 d . . . . .
H81 H 0.103166 0.408816 0.320649 0.045 Uiso 1 1 calc R U . . .
O5 O 0.4633(5) 0.5505(6) 0.3350(4) 0.0768(18) Uani 1 1 d . . . . .
H5 H 0.522112 0.576697 0.330005 0.115 Uiso 1 1 calc R U . . .
C41 C 0.4658(8) 0.5150(8) 0.2563(6) 0.066(2) Uani 1 1 d . . . . .
H41A H 0.425559 0.581775 0.197678 0.098 Uiso 1 1 calc R U . . .
H41B H 0.421708 0.458384 0.274343 0.098 Uiso 1 1 calc R U . . .
H41C H 0.552000 0.479740 0.240834 0.098 Uiso 1 1 calc R U . . .
O10 O 0.5222(4) 0.4450(5) 0.6607(3) 0.0534(12) Uani 1 1 d . . . . .
H10A H 0.487423 0.394298 0.675364 0.080 Uiso 1 1 calc R U . . .
C82 C 0.5318(8) 0.4678(8) 0.7448(5) 0.064(2) Uani 1 1 d . . . . .
H82A H 0.612644 0.477305 0.746211 0.096 Uiso 1 1 calc R U . . .
H82B H 0.523624 0.403335 0.804508 0.096 Uiso 1 1 calc R U . . .
H82C H 0.465863 0.538776 0.743285 0.096 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 O1 2.093(3) . ?
Zn1 N1 2.130(5) . ?
Zn1 O2 2.144(4) . ?
Zn1 N2 2.107(5) . ?
Zn1 O3 2.093(4) . ?
Zn1 O4 2.113(3) . ?
O1 C13 1.273(6) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C3 1.487(6) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C1 C2 1.523(8) . ?
C1 C6 1.522(8) . ?
O2 C17 1.270(6) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C4 1.477(7) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C2 C3 1.519(8) . ?
O3 C30 1.287(7) . ?
N3 N4 1.409(7) . ?
N3 C12 1.409(8) . ?
N3 C13 1.373(6) . ?
C3 H3 1.0000 . ?
C3 C4 1.528(6) . ?
O4 C34 1.248(7) . ?
N4 C15 1.309(8) . ?
C4 H4 1.0000 . ?
C4 C5 1.527(8) . ?
N5 N6 1.404(6) . ?
N5 C29 1.423(7) . ?
N5 C30 1.359(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.541(9) . ?
N6 C32 1.321(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.385(10) . ?
C7 C12 1.389(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.361(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.330(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(9) . ?
C13 C14 1.430(8) . ?
C14 C15 1.450(7) . ?
C14 C17 1.395(8) . ?
C15 C16 1.502(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.494(9) . ?
C18 C19 1.383(8) . ?
C18 C23 1.373(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.352(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(10) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.374(8) . ?
C24 C29 1.395(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.399(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(9) . ?
C30 C31 1.410(7) . ?
C31 C32 1.451(8) . ?
C31 C34 1.418(8) . ?
C32 C33 1.485(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.504(7) . ?
C35 C36 1.418(8) . ?
C35 C40 1.384(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.364(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.396(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.368(8) . ?
C40 H40 0.9500 . ?
Zn2 O6 2.158(4) . ?
Zn2 O7 2.095(3) . ?
Zn2 N7 2.112(5) . ?
Zn2 O8 2.106(4) . ?
Zn2 N8 2.122(5) . ?
Zn2 O9 2.095(3) . ?
O6 C58 1.268(6) . ?
O7 C54 1.265(6) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 C44 1.496(6) . ?
O8 C71 1.279(7) . ?
N8 H8B 0.9100 . ?
N8 H8A 0.9100 . ?
N8 C45 1.478(7) . ?
O9 C75 1.260(7) . ?
N9 N10 1.405(7) . ?
N9 C53 1.422(8) . ?
N9 C54 1.372(6) . ?
N10 C56 1.294(8) . ?
N11 N12 1.404(6) . ?
N11 C70 1.414(7) . ?
N11 C71 1.373(8) . ?
N12 C73 1.314(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.551(9) . ?
C42 C47 1.517(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.531(8) . ?
C44 H44 1.0000 . ?
C44 C45 1.503(6) . ?
C45 H45 1.0000 . ?
C45 C46 1.535(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.506(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48 0.9500 . ?
C48 C49 1.401(10) . ?
C48 C53 1.369(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.399(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.390(13) . ?
C51 H51 0.9500 . ?
C51 C52 1.377(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.393(8) . ?
C54 C55 1.420(9) . ?
C55 C56 1.439(7) . ?
C55 C58 1.413(8) . ?
C56 C57 1.508(9) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.496(9) . ?
C59 C60 1.389(8) . ?
C59 C64 1.386(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.388(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.387(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.363(10) . ?
C63 H63 0.9500 . ?
C63 C64 1.397(10) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.409(8) . ?
C65 C70 1.373(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.363(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.343(9) . ?
C68 H68 0.9500 . ?
C68 C69 1.396(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.386(9) . ?
C71 C72 1.428(7) . ?
C72 C73 1.424(8) . ?
C72 C75 1.423(8) . ?
C73 C74 1.504(8) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.495(7) . ?
C76 C77 1.367(8) . ?
C76 C81 1.383(8) . ?
C77 H77 0.9500 . ?
C77 C78 1.404(8) . ?
C78 H78 0.9500 . ?
C78 C79 1.388(9) . ?
C79 H79 0.9500 . ?
C79 C80 1.372(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.403(8) . ?
C81 H81 0.9500 . ?
O5 H5 0.8400 . ?
O5 C41 1.379(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O10 H10A 0.8400 . ?
O10 C82 1.381(8) . ?
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
O1 Zn1 N1 90.37(17) . . ?
O1 Zn1 O2 87.14(14) . . ?
O1 Zn1 N2 87.68(16) . . ?
O1 Zn1 O3 90.78(16) . . ?
O1 Zn1 O4 176.28(17) . . ?
N1 Zn1 O2 96.78(17) . . ?
N2 Zn1 N1 82.33(19) . . ?
N2 Zn1 O2 174.73(16) . . ?
N2 Zn1 O4 95.64(17) . . ?
O3 Zn1 N1 175.73(18) . . ?
O3 Zn1 O2 87.38(15) . . ?
O3 Zn1 N2 93.61(17) . . ?
O3 Zn1 O4 87.32(15) . . ?
O4 Zn1 N1 91.75(17) . . ?
O4 Zn1 O2 89.58(14) . . ?
C13 O1 Zn1 120.7(3) . . ?
Zn1 N1 H1A 110.9 . . ?
Zn1 N1 H1B 110.9 . . ?
H1A N1 H1B 109.0 . . ?
C3 N1 Zn1 104.0(3) . . ?
C3 N1 H1A 110.9 . . ?
C3 N1 H1B 110.9 . . ?
H1C C1 H1D 108.1 . . ?
C2 C1 H1C 109.6 . . ?
C2 C1 H1D 109.6 . . ?
C6 C1 H1C 109.6 . . ?
C6 C1 H1D 109.6 . . ?
C6 C1 C2 110.5(4) . . ?
C17 O2 Zn1 125.8(3) . . ?
Zn1 N2 H2A 109.5 . . ?
Zn1 N2 H2B 109.5 . . ?
H2A N2 H2B 108.1 . . ?
C4 N2 Zn1 110.7(3) . . ?
C4 N2 H2A 109.5 . . ?
C4 N2 H2B 109.5 . . ?
C1 C2 H2C 109.3 . . ?
C1 C2 H2D 109.3 . . ?
H2C C2 H2D 107.9 . . ?
C3 C2 C1 111.7(5) . . ?
C3 C2 H2C 109.3 . . ?
C3 C2 H2D 109.3 . . ?
C30 O3 Zn1 116.3(3) . . ?
C12 N3 N4 119.1(4) . . ?
C13 N3 N4 111.7(5) . . ?
C13 N3 C12 129.2(5) . . ?
N1 C3 C2 113.5(4) . . ?
N1 C3 H3 108.1 . . ?
N1 C3 C4 109.0(3) . . ?
C2 C3 H3 108.1 . . ?
C2 C3 C4 109.7(4) . . ?
C4 C3 H3 108.1 . . ?
C34 O4 Zn1 127.0(3) . . ?
C15 N4 N3 106.1(4) . . ?
N2 C4 C3 109.3(3) . . ?
N2 C4 H4 107.6 . . ?
N2 C4 C5 113.4(5) . . ?
C3 C4 H4 107.6 . . ?
C5 C4 C3 111.0(4) . . ?
C5 C4 H4 107.6 . . ?
N6 N5 C29 119.1(5) . . ?
C30 N5 N6 112.0(4) . . ?
C30 N5 C29 128.8(5) . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C4 C5 C6 111.2(5) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C32 N6 N5 105.6(5) . . ?
C1 C6 C5 110.9(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 H7 120.6 . . ?
C8 C7 C12 118.9(7) . . ?
C12 C7 H7 120.6 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.7(8) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(8) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(8) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.3(8) . . ?
C12 C11 H11 120.4 . . ?
C7 C12 N3 120.3(6) . . ?
C11 C12 N3 120.1(6) . . ?
C11 C12 C7 119.6(6) . . ?
O1 C13 N3 122.7(5) . . ?
O1 C13 C14 131.4(5) . . ?
N3 C13 C14 105.9(5) . . ?
C13 C14 C15 104.6(5) . . ?
C17 C14 C13 123.8(5) . . ?
C17 C14 C15 131.6(6) . . ?
N4 C15 C14 111.7(5) . . ?
N4 C15 C16 118.0(5) . . ?
C14 C15 C16 130.2(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C14 124.1(5) . . ?
O2 C17 C18 117.2(5) . . ?
C14 C17 C18 118.6(5) . . ?
C19 C18 C17 120.5(6) . . ?
C23 C18 C17 120.0(5) . . ?
C23 C18 C19 119.5(6) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(7) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(7) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(6) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.1(7) . . ?
C23 C22 H22 120.4 . . ?
C18 C23 C22 120.0(6) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 H24 120.4 . . ?
C25 C24 C29 119.3(6) . . ?
C29 C24 H24 120.4 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(6) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 118.9(6) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(7) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.8(6) . . ?
C29 C28 H28 120.6 . . ?
C24 C29 N5 120.6(5) . . ?
C28 C29 N5 118.6(5) . . ?
C28 C29 C24 120.8(5) . . ?
O3 C30 N5 122.9(5) . . ?
O3 C30 C31 130.6(5) . . ?
N5 C30 C31 106.5(5) . . ?
C30 C31 C32 104.9(5) . . ?
C30 C31 C34 122.6(5) . . ?
C34 C31 C32 132.5(5) . . ?
N6 C32 C31 111.0(5) . . ?
N6 C32 C33 118.8(5) . . ?
C31 C32 C33 130.0(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 C31 123.2(5) . . ?
O4 C34 C35 115.8(5) . . ?
C31 C34 C35 120.9(5) . . ?
C36 C35 C34 120.4(5) . . ?
C40 C35 C34 120.2(5) . . ?
C40 C35 C36 118.9(5) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(6) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(6) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(5) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.1(6) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 119.7 . . ?
C39 C40 C35 120.6(6) . . ?
C39 C40 H40 119.7 . . ?
O7 Zn2 O6 86.35(14) . . ?
O7 Zn2 N7 91.68(16) . . ?
O7 Zn2 O8 89.99(15) . . ?
O7 Zn2 N8 88.11(17) . . ?
O7 Zn2 O9 174.62(16) . . ?
N7 Zn2 O6 98.26(17) . . ?
N7 Zn2 N8 82.2(2) . . ?
O8 Zn2 O6 86.76(15) . . ?
O8 Zn2 N7 174.80(18) . . ?
O8 Zn2 N8 92.96(18) . . ?
N8 Zn2 O6 174.46(16) . . ?
O9 Zn2 O6 88.82(15) . . ?
O9 Zn2 N7 91.36(16) . . ?
O9 Zn2 O8 87.37(15) . . ?
O9 Zn2 N8 96.70(17) . . ?
C58 O6 Zn2 125.5(3) . . ?
C54 O7 Zn2 121.1(3) . . ?
Zn2 N7 H7A 109.7 . . ?
Zn2 N7 H7B 109.7 . . ?
H7A N7 H7B 108.2 . . ?
C44 N7 Zn2 109.6(3) . . ?
C44 N7 H7A 109.7 . . ?
C44 N7 H7B 109.7 . . ?
C71 O8 Zn2 116.7(3) . . ?
Zn2 N8 H8B 110.8 . . ?
Zn2 N8 H8A 110.8 . . ?
H8B N8 H8A 108.9 . . ?
C45 N8 Zn2 104.8(3) . . ?
C45 N8 H8B 110.8 . . ?
C45 N8 H8A 110.8 . . ?
C75 O9 Zn2 129.2(4) . . ?
N10 N9 C53 120.1(4) . . ?
C54 N9 N10 111.7(5) . . ?
C54 N9 C53 128.2(5) . . ?
C56 N10 N9 105.8(4) . . ?
N12 N11 C70 120.0(5) . . ?
C71 N11 N12 111.6(5) . . ?
C71 N11 C70 127.8(5) . . ?
C73 N12 N11 105.1(5) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C47 C42 H42A 109.5 . . ?
C47 C42 H42B 109.5 . . ?
C47 C42 C43 110.7(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 C42 110.7(5) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
N7 C44 C43 112.3(4) . . ?
N7 C44 H44 107.8 . . ?
N7 C44 C45 109.3(4) . . ?
C43 C44 H44 107.8 . . ?
C45 C44 C43 111.5(4) . . ?
C45 C44 H44 107.8 . . ?
N8 C45 C44 109.0(4) . . ?
N8 C45 H45 107.8 . . ?
N8 C45 C46 113.3(4) . . ?
C44 C45 H45 107.8 . . ?
C44 C45 C46 111.0(4) . . ?
C46 C45 H45 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 C45 110.7(5) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C42 C47 H47A 109.3 . . ?
C42 C47 H47B 109.3 . . ?
C46 C47 C42 111.6(5) . . ?
C46 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C49 C48 H48 120.0 . . ?
C53 C48 H48 120.0 . . ?
C53 C48 C49 120.1(7) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 C48 119.1(8) . . ?
C50 C49 H49 120.4 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.9(8) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.5(8) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.5(8) . . ?
C53 C52 H52 120.2 . . ?
C48 C53 N9 120.7(5) . . ?
C48 C53 C52 120.8(6) . . ?
C52 C53 N9 118.4(6) . . ?
O7 C54 N9 123.6(5) . . ?
O7 C54 C55 131.0(5) . . ?
N9 C54 C55 105.4(5) . . ?
C54 C55 C56 104.8(5) . . ?
C58 C55 C54 124.1(5) . . ?
C58 C55 C56 131.2(6) . . ?
N10 C56 C55 112.3(6) . . ?
N10 C56 C57 118.4(5) . . ?
C55 C56 C57 129.3(6) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O6 C58 C55 123.5(5) . . ?
O6 C58 C59 116.9(5) . . ?
C55 C58 C59 119.6(5) . . ?
C60 C59 C58 120.1(6) . . ?
C64 C59 C58 120.4(5) . . ?
C64 C59 C60 119.5(6) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0(7) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0(7) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.2(6) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.3(7) . . ?
C64 C63 H63 119.8 . . ?
C59 C64 C63 120.0(7) . . ?
C59 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 H65 120.3 . . ?
C70 C65 H65 120.3 . . ?
C70 C65 C66 119.5(7) . . ?
C65 C66 H66 120.3 . . ?
C67 C66 C65 119.3(7) . . ?
C67 C66 H66 120.3 . . ?
C66 C67 H67 119.4 . . ?
C68 C67 C66 121.2(6) . . ?
C68 C67 H67 119.4 . . ?
C67 C68 H68 119.6 . . ?
C67 C68 C69 120.8(7) . . ?
C69 C68 H68 119.6 . . ?
C68 C69 H69 120.6 . . ?
C70 C69 C68 118.9(6) . . ?
C70 C69 H69 120.6 . . ?
C65 C70 N11 121.5(6) . . ?
C65 C70 C69 120.2(6) . . ?
C69 C70 N11 118.2(5) . . ?
O8 C71 N11 122.9(5) . . ?
O8 C71 C72 131.2(5) . . ?
N11 C71 C72 105.9(5) . . ?
C73 C72 C71 104.4(5) . . ?
C75 C72 C71 123.0(5) . . ?
C75 C72 C73 132.6(5) . . ?
N12 C73 C72 112.9(5) . . ?
N12 C73 C74 116.9(5) . . ?
C72 C73 C74 129.8(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 . . ?
O9 C75 C72 121.5(5) . . ?
O9 C75 C76 116.7(5) . . ?
C72 C75 C76 121.8(5) . . ?
C77 C76 C75 120.9(5) . . ?
C77 C76 C81 119.9(5) . . ?
C81 C76 C75 119.0(5) . . ?
C76 C77 H77 119.7 . . ?
C76 C77 C78 120.6(6) . . ?
C78 C77 H77 119.7 . . ?
C77 C78 H78 120.4 . . ?
C79 C78 C77 119.1(6) . . ?
C79 C78 H78 120.4 . . ?
C78 C79 H79 119.7 . . ?
C80 C79 C78 120.6(6) . . ?
C80 C79 H79 119.7 . . ?
C79 C80 H80 120.2 . . ?
C79 C80 C81 119.6(6) . . ?
C81 C80 H80 120.2 . . ?
C76 C81 C80 120.1(6) . . ?
C76 C81 H81 119.9 . . ?
C80 C81 H81 119.9 . . ?
C41 O5 H5 109.5 . . ?
O5 C41 H41A 109.5 . . ?
O5 C41 H41B 109.5 . . ?
O5 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C82 O10 H10A 109.5 . . ?
O10 C82 H82A 109.5 . . ?
O10 C82 H82B 109.5 . . ?
O10 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2A O10 0.91 2.11 2.996(6) 164.7 . yes
N8 H8A O5 0.91 2.08 2.971(7) 164.6 . yes
O5 H5 O3 0.84 1.95 2.763(6) 163.0 . yes
O10 H10A O8 0.84 2.02 2.760(6) 146.8 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C13 N3 -162.3(4) . . . . ?
Zn1 O1 C13 C14 17.4(8) . . . . ?
Zn1 N1 C3 C2 -173.1(4) . . . . ?
Zn1 N1 C3 C4 -50.5(4) . . . . ?
Zn1 O2 C17 C14 -19.4(8) . . . . ?
Zn1 O2 C17 C18 160.8(4) . . . . ?
Zn1 N2 C4 C3 -26.0(4) . . . . ?
Zn1 N2 C4 C5 -150.5(4) . . . . ?
Zn1 O3 C30 N5 150.1(4) . . . . ?
Zn1 O3 C30 C31 -33.4(7) . . . . ?
Zn1 O4 C34 C31 -2.8(8) . . . . ?
Zn1 O4 C34 C35 175.7(3) . . . . ?
O1 C13 C14 C15 -179.4(6) . . . . ?
O1 C13 C14 C17 0.9(10) . . . . ?
N1 C3 C4 N2 52.3(5) . . . . ?
N1 C3 C4 C5 178.2(4) . . . . ?
C1 C2 C3 N1 -179.6(4) . . . . ?
C1 C2 C3 C4 58.1(6) . . . . ?
O2 C17 C18 C19 95.1(7) . . . . ?
O2 C17 C18 C23 -86.8(7) . . . . ?
N2 C4 C5 C6 179.4(4) . . . . ?
C2 C1 C6 C5 55.3(7) . . . . ?
C2 C3 C4 N2 177.3(4) . . . . ?
C2 C3 C4 C5 -56.9(5) . . . . ?
O3 C30 C31 C32 -179.4(5) . . . . ?
O3 C30 C31 C34 0.4(9) . . . . ?
N3 N4 C15 C14 -1.4(6) . . . . ?
N3 N4 C15 C16 177.5(5) . . . . ?
N3 C13 C14 C15 0.3(6) . . . . ?
N3 C13 C14 C17 -179.4(5) . . . . ?
C3 C4 C5 C6 55.8(6) . . . . ?
O4 C34 C35 C36 -137.4(6) . . . . ?
O4 C34 C35 C40 35.1(8) . . . . ?
N4 N3 C12 C7 149.2(6) . . . . ?
N4 N3 C12 C11 -27.3(9) . . . . ?
N4 N3 C13 O1 178.6(5) . . . . ?
N4 N3 C13 C14 -1.2(6) . . . . ?
C4 C5 C6 C1 -55.0(6) . . . . ?
N5 N6 C32 C31 0.4(6) . . . . ?
N5 N6 C32 C33 175.2(5) . . . . ?
N5 C30 C31 C32 -2.4(6) . . . . ?
N5 C30 C31 C34 177.4(5) . . . . ?
N6 N5 C29 C24 149.3(5) . . . . ?
N6 N5 C29 C28 -32.0(7) . . . . ?
N6 N5 C30 O3 -179.8(5) . . . . ?
N6 N5 C30 C31 2.9(6) . . . . ?
C6 C1 C2 C3 -57.8(6) . . . . ?
C7 C8 C9 C10 -0.2(13) . . . . ?
C8 C7 C12 N3 -179.9(6) . . . . ?
C8 C7 C12 C11 -3.3(10) . . . . ?
C8 C9 C10 C11 -0.5(14) . . . . ?
C9 C10 C11 C12 -0.8(12) . . . . ?
C10 C11 C12 N3 179.2(7) . . . . ?
C10 C11 C12 C7 2.7(10) . . . . ?
C12 N3 N4 C15 -179.2(5) . . . . ?
C12 N3 C13 O1 -0.4(9) . . . . ?
C12 N3 C13 C14 179.8(6) . . . . ?
C12 C7 C8 C9 2.1(12) . . . . ?
C13 N3 N4 C15 1.6(7) . . . . ?
C13 N3 C12 C7 -31.9(9) . . . . ?
C13 N3 C12 C11 151.6(6) . . . . ?
C13 C14 C15 N4 0.7(7) . . . . ?
C13 C14 C15 C16 -178.0(6) . . . . ?
C13 C14 C17 O2 0.0(9) . . . . ?
C13 C14 C17 C18 179.7(5) . . . . ?
C14 C17 C18 C19 -84.7(7) . . . . ?
C14 C17 C18 C23 93.5(7) . . . . ?
C15 C14 C17 O2 -179.7(5) . . . . ?
C15 C14 C17 C18 0.1(10) . . . . ?
C17 C14 C15 N4 -179.6(6) . . . . ?
C17 C14 C15 C16 1.7(11) . . . . ?
C17 C18 C19 C20 177.7(6) . . . . ?
C17 C18 C23 C22 -177.0(6) . . . . ?
C18 C19 C20 C21 -0.4(10) . . . . ?
C19 C18 C23 C22 1.1(9) . . . . ?
C19 C20 C21 C22 0.5(11) . . . . ?
C20 C21 C22 C23 0.2(11) . . . . ?
C21 C22 C23 C18 -1.1(10) . . . . ?
C23 C18 C19 C20 -0.4(9) . . . . ?
C24 C25 C26 C27 1.0(10) . . . . ?
C25 C24 C29 N5 179.5(5) . . . . ?
C25 C24 C29 C28 0.8(9) . . . . ?
C25 C26 C27 C28 -1.0(10) . . . . ?
C26 C27 C28 C29 1.0(9) . . . . ?
C27 C28 C29 N5 -179.6(5) . . . . ?
C27 C28 C29 C24 -0.9(9) . . . . ?
C29 N5 N6 C32 173.7(5) . . . . ?
C29 N5 C30 O3 4.9(9) . . . . ?
C29 N5 C30 C31 -172.4(5) . . . . ?
C29 C24 C25 C26 -0.9(9) . . . . ?
C30 N5 N6 C32 -2.1(6) . . . . ?
C30 N5 C29 C24 -35.7(8) . . . . ?
C30 N5 C29 C28 143.0(6) . . . . ?
C30 C31 C32 N6 1.2(6) . . . . ?
C30 C31 C32 C33 -172.8(6) . . . . ?
C30 C31 C34 O4 21.1(8) . . . . ?
C30 C31 C34 C35 -157.3(5) . . . . ?
C31 C34 C35 C36 41.1(8) . . . . ?
C31 C34 C35 C40 -146.4(6) . . . . ?
C32 C31 C34 O4 -159.1(6) . . . . ?
C32 C31 C34 C35 22.5(9) . . . . ?
C34 C31 C32 N6 -178.6(6) . . . . ?
C34 C31 C32 C33 7.4(10) . . . . ?
C34 C35 C36 C37 173.3(6) . . . . ?
C34 C35 C40 C39 -173.3(6) . . . . ?
C35 C36 C37 C38 1.2(10) . . . . ?
C36 C35 C40 C39 -0.7(9) . . . . ?
C36 C37 C38 C39 -3.0(11) . . . . ?
C37 C38 C39 C40 2.9(11) . . . . ?
C38 C39 C40 C35 -1.0(10) . . . . ?
C40 C35 C36 C37 0.7(9) . . . . ?
Zn2 O6 C58 C55 20.9(7) . . . . ?
Zn2 O6 C58 C59 -159.0(4) . . . . ?
Zn2 O7 C54 N9 159.1(4) . . . . ?
Zn2 O7 C54 C55 -19.9(8) . . . . ?
Zn2 N7 C44 C43 -152.4(4) . . . . ?
Zn2 N7 C44 C45 -28.1(4) . . . . ?
Zn2 O8 C71 N11 -151.0(4) . . . . ?
Zn2 O8 C71 C72 30.9(7) . . . . ?
Zn2 N8 C45 C44 -50.4(4) . . . . ?
Zn2 N8 C45 C46 -174.5(3) . . . . ?
Zn2 O9 C75 C72 1.9(8) . . . . ?
Zn2 O9 C75 C76 -175.7(3) . . . . ?
O6 C58 C59 C60 -88.8(7) . . . . ?
O6 C58 C59 C64 90.0(7) . . . . ?
O7 C54 C55 C56 179.7(6) . . . . ?
O7 C54 C55 C58 -0.3(10) . . . . ?
N7 C44 C45 N8 53.5(5) . . . . ?
N7 C44 C45 C46 178.9(4) . . . . ?
O8 C71 C72 C73 179.6(6) . . . . ?
O8 C71 C72 C75 -0.5(9) . . . . ?
N8 C45 C46 C47 180.0(5) . . . . ?
O9 C75 C76 C77 138.3(6) . . . . ?
O9 C75 C76 C81 -36.8(8) . . . . ?
N9 N10 C56 C55 1.0(7) . . . . ?
N9 N10 C56 C57 -176.8(5) . . . . ?
N9 C54 C55 C56 0.6(6) . . . . ?
N9 C54 C55 C58 -179.4(5) . . . . ?
N10 N9 C53 C48 -151.1(6) . . . . ?
N10 N9 C53 C52 29.8(8) . . . . ?
N10 N9 C54 O7 -179.3(5) . . . . ?
N10 N9 C54 C55 -0.1(6) . . . . ?
N11 N12 C73 C72 0.0(6) . . . . ?
N11 N12 C73 C74 -174.0(5) . . . . ?
N11 C71 C72 C73 1.3(6) . . . . ?
N11 C71 C72 C75 -178.8(5) . . . . ?
N12 N11 C70 C65 -151.1(5) . . . . ?
N12 N11 C70 C69 25.8(7) . . . . ?
N12 N11 C71 O8 -179.9(5) . . . . ?
N12 N11 C71 C72 -1.4(6) . . . . ?
C42 C43 C44 N7 178.3(4) . . . . ?
C42 C43 C44 C45 55.1(6) . . . . ?
C43 C42 C47 C46 56.0(7) . . . . ?
C43 C44 C45 N8 178.3(4) . . . . ?
C43 C44 C45 C46 -56.3(5) . . . . ?
C44 C45 C46 C47 57.0(6) . . . . ?
C45 C46 C47 C42 -57.1(6) . . . . ?
C47 C42 C43 C44 -54.4(6) . . . . ?
C48 C49 C50 C51 -2.8(13) . . . . ?
C49 C48 C53 N9 -179.5(6) . . . . ?
C49 C48 C53 C52 -0.5(10) . . . . ?
C49 C50 C51 C52 3.6(14) . . . . ?
C50 C51 C52 C53 -2.9(12) . . . . ?
C51 C52 C53 N9 -179.7(6) . . . . ?
C51 C52 C53 C48 1.3(10) . . . . ?
C53 N9 N10 C56 -179.5(5) . . . . ?
C53 N9 C54 O7 -0.4(9) . . . . ?
C53 N9 C54 C55 178.8(6) . . . . ?
C53 C48 C49 C50 1.2(11) . . . . ?
C54 N9 N10 C56 -0.6(7) . . . . ?
C54 N9 C53 C48 30.1(9) . . . . ?
C54 N9 C53 C52 -149.0(6) . . . . ?
C54 C55 C56 N10 -1.0(7) . . . . ?
C54 C55 C56 C57 176.5(6) . . . . ?
C54 C55 C58 O6 0.0(9) . . . . ?
C54 C55 C58 C59 179.9(5) . . . . ?
C55 C58 C59 C60 91.3(7) . . . . ?
C55 C58 C59 C64 -89.9(7) . . . . ?
C56 C55 C58 O6 180.0(5) . . . . ?
C56 C55 C58 C59 -0.1(10) . . . . ?
C58 C55 C56 N10 179.0(6) . . . . ?
C58 C55 C56 C57 -3.5(10) . . . . ?
C58 C59 C60 C61 -179.2(5) . . . . ?
C58 C59 C64 C63 178.4(6) . . . . ?
C59 C60 C61 C62 0.3(9) . . . . ?
C60 C59 C64 C63 -2.7(9) . . . . ?
C60 C61 C62 C63 -1.8(10) . . . . ?
C61 C62 C63 C64 0.9(10) . . . . ?
C62 C63 C64 C59 1.3(10) . . . . ?
C64 C59 C60 C61 1.9(9) . . . . ?
C65 C66 C67 C68 0.2(10) . . . . ?
C66 C65 C70 N11 179.9(5) . . . . ?
C66 C65 C70 C69 3.0(9) . . . . ?
C66 C67 C68 C69 1.5(10) . . . . ?
C67 C68 C69 C70 -1.0(9) . . . . ?
C68 C69 C70 N11 -178.3(5) . . . . ?
C68 C69 C70 C65 -1.3(9) . . . . ?
C70 N11 N12 C73 -171.6(5) . . . . ?
C70 N11 C71 O8 -8.1(9) . . . . ?
C70 N11 C71 C72 170.3(5) . . . . ?
C70 C65 C66 C67 -2.4(9) . . . . ?
C71 N11 N12 C73 0.9(6) . . . . ?
C71 N11 C70 C65 37.7(9) . . . . ?
C71 N11 C70 C69 -145.3(6) . . . . ?
C71 C72 C73 N12 -0.8(6) . . . . ?
C71 C72 C73 C74 172.2(6) . . . . ?
C71 C72 C75 O9 -19.0(9) . . . . ?
C71 C72 C75 C76 158.4(5) . . . . ?
C72 C75 C76 C77 -39.2(8) . . . . ?
C72 C75 C76 C81 145.7(6) . . . . ?
C73 C72 C75 O9 160.9(6) . . . . ?
C73 C72 C75 C76 -21.7(10) . . . . ?
C75 C72 C73 N12 179.3(6) . . . . ?
C75 C72 C73 C74 -7.7(10) . . . . ?
C75 C76 C77 C78 -176.9(6) . . . . ?
C75 C76 C81 C80 177.3(6) . . . . ?
C76 C77 C78 C79 2.1(10) . . . . ?
C77 C76 C81 C80 2.2(9) . . . . ?
C77 C78 C79 C80 -2.8(10) . . . . ?
C78 C79 C80 C81 3.1(11) . . . . ?
C79 C80 C81 C76 -2.8(10) . . . . ?
C81 C76 C77 C78 -1.9(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.95(3)
2 0.05(3)

_exptl_crystal_preparation       Luminescent
