# Supplementary Information (SI) for Materials Advances.
# 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_kv_pn_achiral_zn
_database_code_depnum_ccdc_archive 'CCDC 2519213'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;National Institute of Science Education and Research (NISER)
India
;
_audit_update_record             
;
2025-12-29 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-03-25
_audit_creation_method           
;
Olex2 1.5-ac5-021
(compiled 2022.02.15 svn.rf212a0ae for Rigaku Oxford Diffraction, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        PN_ACHIRAL_ZN
_chemical_formula_moiety         'C68 H64 B2 N6 O3 S Zn'
_chemical_formula_sum            'C68 H64 B2 N6 O3 S Zn'
_chemical_formula_weight         1132.30
_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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5921(5)
_cell_length_b                   25.3125(8)
_cell_length_c                   23.2577(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.528(4)
_cell_angle_gamma                90
_cell_volume                     6206.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11624
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.0240
_cell_measurement_theta_min      3.5050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull greenish green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2376
_exptl_crystal_preparation       DMSO/DCM/Methanol
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58661
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.220
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00   7.00   0.50  119.17    --    1.16 -19.00 -94.00  148
  2  ω     -4.00  64.00   0.50  119.17    --    1.16  19.00  73.00  136
  3  ω      2.00  67.00   0.50  119.17    --    1.16  37.00  90.00  130
  4  ω    -42.00  -7.00   0.50  119.17    --   -1.86 -77.00   0.00   70
  5  ω    -20.00   9.00   0.50  119.17    --   -1.86  77.00 150.00   58
  6  ω    -24.00   3.00   0.50  119.17    --   -1.86  77.00  90.00   54
  7  ω    -15.00  34.00   0.50  119.17    --   -1.86 -99.00  60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8041
_reflns_number_total             10910
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-ac5-021 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-021 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         10910
_refine_ls_number_restraints     837
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0857
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0591P)²+21.1639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.2035
_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
 O3-S1A
 1.51 with sigma of 0.002
 O3-S1B
 1.51 with sigma of 0.002
 S1B-C68B
 1.76 with sigma of 0.002
 S1A-C68A
 1.76 with sigma of 0.002
 S1A-C67B
 1.76 with sigma of 0.002
 S1B-C67A
 1.76 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
O3: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
1.7A
4. Rigid body (RIGU) restrains
 O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C64A)=Sof(H64A)=Sof(H64B)=1-FVAR(1)
 Sof(C64B)=Sof(H64C)=Sof(H64D)=FVAR(1)
 Fixed Sof: C65B(0.6) H65A(0.6) H65B(0.6) C62A(0.6) H62A(0.6) H62B(0.6)
 C66A(0.6) H66A(0.6) C61B(0.6) H61B(0.6) C63B(0.6) H63A(0.6) H63B(0.6)
 C61A(0.4) H61A(0.4) C66B(0.4) H66B(0.4) C63A(0.4) H63C(0.4) H63D(0.4)
 C65A(0.4) H65C(0.4) H65D(0.4) C62B(0.4) H62C(0.4) H62D(0.4) S1A(0.55)
 C68B(0.35) H68A(0.35) H68B(0.35) H68C(0.35) C67A(0.55) H67A(0.55) H67B(0.55)
 H67C(0.55) S1B(0.45) C67B(0.45) H67D(0.45) H67E(0.45) H67F(0.45) C68A(0.65)
 H68D(0.65) H68E(0.65) H68F(0.65)
6.a Ternary CH refined with riding coordinates:
 C66A(H66A), C61B(H61B), C61A(H61A), C66B(H66B)
6.b Secondary CH2 refined with riding coordinates:
 C65B(H65A,H65B), C62A(H62A,H62B), C64A(H64A,H64B), C63B(H63A,H63B), C63A(H63C,
 H63D), C64B(H64C,H64D), C65A(H65C,H65D), C62B(H62C,H62D)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C39(H39), C9(H9), C47(H47), C13(H13), C10(H10), C17(H17), C1(H1),
 C37(H37), C5(H5), C43(H43), C30(H30), C6(H6), C50(H50), C42(H42), C24(H24),
 C60(H60), C26(H26), C20(H20), C31(H31), C54(H54), C23(H23), C29(H29), C59(H59),
  C58(H58), C56(H56), C35(H35), C28(H28), C27(H27), C34(H34), C51(H51),
 C21(H21), C22(H22), C57(H57), C53(H53), C52(H52)
6.d Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C44(H44A,H44B,
 H44C), C68B(H68A,H68B,H68C), C67A(H67A,H67B,H67C), C67B(H67D,H67E,H67F),
 C68A(H68D,H68E,H68F)
;
_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 0.39347(6) 0.35555(2) 0.55618(2) 0.04070(19) Uani 1 1 d . U . . .
O2 O 0.3688(4) 0.29562(13) 0.60865(15) 0.0531(10) Uani 1 1 d . U . . .
N5 N 0.0778(4) -0.07073(14) 0.56343(16) 0.0322(8) Uani 1 1 d . U . . .
N6 N -0.0060(4) -0.07640(15) 0.60353(16) 0.0336(8) Uani 1 1 d . U . . .
O1 O 0.5188(4) 0.39011(16) 0.61171(15) 0.0654(12) Uani 1 1 d . U . . .
N1 N 1.1969(4) 0.67937(15) 0.63676(19) 0.0407(9) Uani 1 1 d . U . . .
N2 N 1.1581(4) 0.66551(15) 0.58141(18) 0.0401(9) Uani 1 1 d . U . . .
N4 N 0.3427(5) 0.30677(16) 0.48583(18) 0.0474(11) Uani 1 1 d . U . . .
O3 O 0.2444(4) 0.39840(16) 0.57464(13) 0.0752(12) Uani 1 1 d D U . . .
N3 N 0.4718(5) 0.39549(19) 0.49012(19) 0.0561(12) Uani 1 1 d . U . . .
C3 C 0.2499(4) 0.17658(18) 0.5329(2) 0.0354(10) Uani 1 1 d . U . . .
H3 H 0.2329 0.1635 0.4946 0.042 Uiso 1 1 calc R U . . .
C46 C 1.2587(5) 0.72549(18) 0.6335(2) 0.0428(11) Uani 1 1 d . U . . .
C4 C 0.2292(4) 0.14339(19) 0.5781(2) 0.0369(10) Uani 1 1 d . U . . .
C2 C 0.2946(5) 0.22856(18) 0.5402(2) 0.0363(10) Uani 1 1 d . U . . .
C18 C -0.0365(5) -0.12835(18) 0.6047(2) 0.0369(10) Uani 1 1 d . U . . .
C39 C 0.9676(5) 0.56399(18) 0.6378(2) 0.0421(11) Uani 1 1 d . U . . .
H39 H 0.9490 0.5524 0.6749 0.051 Uiso 1 1 calc R U . . .
C49 C 1.1560(5) 0.70036(18) 0.4807(2) 0.0422(11) Uani 1 1 d . U . . .
C40 C 1.0534(5) 0.60523(18) 0.6338(2) 0.0398(11) Uani 1 1 d . U . . .
C11 C 0.1192(4) -0.01674(18) 0.56002(19) 0.0330(9) Uani 1 1 d . U . . .
C25 C 0.1970(5) -0.12709(18) 0.4978(2) 0.0410(11) Uani 1 1 d . U . . .
C12 C 0.0729(4) 0.01188(19) 0.6040(2) 0.0356(10) Uani 1 1 d . U . . .
C16 C 0.1014(4) -0.11795(18) 0.5388(2) 0.0358(10) Uani 1 1 d . U . . .
C9 C 0.2229(5) 0.05700(18) 0.5251(2) 0.0365(10) Uani 1 1 d . U . . .
H9 H 0.2722 0.0726 0.4976 0.044 Uiso 1 1 calc R U . . .
C47 C 1.2597(5) 0.74015(19) 0.5761(2) 0.0436(11) Uani 1 1 d . U . . .
H47 H 1.2988 0.7707 0.5621 0.052 Uiso 1 1 calc R U . . .
C13 C 0.1066(5) 0.06544(19) 0.6080(2) 0.0378(11) Uani 1 1 d . U . . .
H13 H 0.0755 0.0868 0.6371 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1903(4) 0.00374(18) 0.5196(2) 0.0355(10) Uani 1 1 d . U . . .
H10 H 0.2164 -0.0173 0.4890 0.043 Uiso 1 1 calc R U . . .
C17 C 0.0279(5) -0.15439(19) 0.5644(2) 0.0408(11) Uani 1 1 d . U . . .
H17 H 0.0225 -0.1910 0.5557 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3237(5) 0.24892(19) 0.5968(2) 0.0413(11) Uani 1 1 d . U . . .
C32 C 0.6295(5) 0.4456(2) 0.5492(2) 0.0448(12) Uani 1 1 d . U . . .
C1 C 0.3114(6) 0.2577(2) 0.4886(2) 0.0487(13) Uani 1 1 d . U . . .
H1 H 0.2982 0.2391 0.4531 0.058 Uiso 1 1 calc R U . . .
C38 C 0.9084(5) 0.53918(19) 0.5889(2) 0.0434(11) Uani 1 1 d . U . . .
C48 C 1.1932(5) 0.70219(18) 0.5431(2) 0.0397(10) Uani 1 1 d . U . . .
C37 C 0.7282(5) 0.48229(19) 0.5462(2) 0.0447(12) Uani 1 1 d . U . . .
H37 H 0.7407 0.4967 0.5095 0.054 Uiso 1 1 calc R U . . .
C19 C -0.1254(5) -0.14870(19) 0.6440(2) 0.0413(10) Uani 1 1 d . U . . .
C36 C 0.8079(5) 0.49866(19) 0.5931(2) 0.0440(11) Uani 1 1 d . U . . .
C55 C 1.3108(5) 0.7554(2) 0.6844(3) 0.0479(12) Uani 1 1 d . U . . .
C8 C 0.1851(4) 0.08777(19) 0.5698(2) 0.0367(10) Uani 1 1 d . U . . .
C41 C 1.0765(5) 0.62029(18) 0.5780(2) 0.0409(11) Uani 1 1 d . U . . .
C5 C 0.2553(5) 0.16414(19) 0.6340(2) 0.0430(12) Uani 1 1 d . U . . .
H5 H 0.2410 0.1428 0.6664 0.052 Uiso 1 1 calc R U . . .
C43 C 0.9440(6) 0.5544(2) 0.5351(2) 0.0486(13) Uani 1 1 d . U . . .
H43 H 0.9092 0.5360 0.5016 0.058 Uiso 1 1 calc R U . . .
C30 C 0.1615(6) -0.1515(2) 0.4455(2) 0.0520(13) Uani 1 1 d . U . . .
H30 H 0.0748 -0.1591 0.4344 0.062 Uiso 1 1 calc R U . . .
C6 C 0.3010(5) 0.2147(2) 0.6429(2) 0.0468(13) Uani 1 1 d . U . . .
H6 H 0.3179 0.2271 0.6814 0.056 Uiso 1 1 calc R U . . .
C45 C 1.2392(6) 0.6023(2) 0.7187(3) 0.0565(14) Uani 1 1 d . U . . .
H45A H 1.3003 0.5899 0.6926 0.085 Uiso 1 1 calc R U . . .
H45B H 1.1977 0.5719 0.7349 0.085 Uiso 1 1 calc R U . . .
H45C H 1.2836 0.6230 0.7500 0.085 Uiso 1 1 calc R U . . .
C50 C 1.0342(6) 0.7123(2) 0.4590(3) 0.0572(14) Uani 1 1 d . U . . .
H50 H 0.9719 0.7200 0.4845 0.069 Uiso 1 1 calc R U . . .
C14 C -0.1535(5) -0.0018(2) 0.6465(3) 0.0521(13) Uani 1 1 d . U . . .
H14A H -0.1986 -0.0024 0.6077 0.078 Uiso 1 1 calc R U . . .
H14B H -0.1507 0.0345 0.6612 0.078 Uiso 1 1 calc R U . . .
H14C H -0.1977 -0.0244 0.6722 0.078 Uiso 1 1 calc R U . . .
C42 C 1.0282(6) 0.5953(2) 0.5287(2) 0.0500(13) Uani 1 1 d . U . . .
H42 H 1.0512 0.6055 0.4918 0.060 Uiso 1 1 calc R U . . .
C24 C -0.0837(6) -0.1880(2) 0.6842(2) 0.0502(13) Uani 1 1 d . U . . .
H24 H 0.0009 -0.2009 0.6860 0.060 Uiso 1 1 calc R U . . .
C60 C 1.3595(5) 0.7318(2) 0.7353(3) 0.0537(13) Uani 1 1 d . U . . .
H60 H 1.3574 0.6944 0.7389 0.064 Uiso 1 1 calc R U . . .
C26 C 0.3241(5) -0.1172(2) 0.5138(3) 0.0571(14) Uani 1 1 d . U . . .
H26 H 0.3492 -0.1005 0.5496 0.069 Uiso 1 1 calc R U . . .
C15 C 0.0597(6) -0.0368(2) 0.7059(2) 0.0582(15) Uani 1 1 d . U . . .
H15A H 0.0125 -0.0641 0.7246 0.087 Uiso 1 1 calc R U . . .
H15B H 0.0651 -0.0049 0.7300 0.087 Uiso 1 1 calc R U . . .
H15C H 0.1454 -0.0496 0.7012 0.087 Uiso 1 1 calc R U . . .
C20 C -0.2496(5) -0.1315(2) 0.6404(3) 0.0539(14) Uani 1 1 d . U . . .
H20 H -0.2775 -0.1051 0.6131 0.065 Uiso 1 1 calc R U . . .
C31 C 0.5630(6) 0.4294(2) 0.4961(2) 0.0589(16) Uani 1 1 d . U . . .
H31 H 0.5881 0.4449 0.4618 0.071 Uiso 1 1 calc R U . . .
C54 C 1.2450(7) 0.6898(3) 0.4433(3) 0.0686(17) Uani 1 1 d . U . . .
H54 H 1.3302 0.6822 0.4576 0.082 Uiso 1 1 calc R U . . .
C23 C -0.1675(6) -0.2078(2) 0.7213(3) 0.0629(16) Uani 1 1 d . U . . .
H23 H -0.1396 -0.2333 0.7496 0.076 Uiso 1 1 calc R U . . .
C29 C 0.2540(7) -0.1650(3) 0.4094(3) 0.0727(17) Uani 1 1 d . U . . .
H29 H 0.2303 -0.1809 0.3729 0.087 Uiso 1 1 calc R U . . .
C59 C 1.4116(6) 0.7623(3) 0.7813(3) 0.0619(15) Uani 1 1 d . U . . .
H59 H 1.4458 0.7458 0.8161 0.074 Uiso 1 1 calc R U . . .
C58 C 1.4135(6) 0.8166(3) 0.7764(3) 0.0650(15) Uani 1 1 d . U . . .
H58 H 1.4501 0.8376 0.8075 0.078 Uiso 1 1 calc R U . . .
C56 C 1.3121(5) 0.8109(2) 0.6802(3) 0.0551(14) Uani 1 1 d . U . . .
H56 H 1.2785 0.8280 0.6457 0.066 Uiso 1 1 calc R U . . .
C35 C 0.7852(7) 0.4762(2) 0.6461(2) 0.0634(18) Uani 1 1 d . U . . .
H35 H 0.8387 0.4856 0.6797 0.076 Uiso 1 1 calc R U . . .
C28 C 0.3795(7) -0.1553(3) 0.4264(4) 0.0780(18) Uani 1 1 d . U . . .
H28 H 0.4427 -0.1653 0.4022 0.094 Uiso 1 1 calc R U . . .
C27 C 0.4135(7) -0.1313(2) 0.4782(3) 0.0734(18) Uani 1 1 d . U . . .
H27 H 0.5004 -0.1243 0.4896 0.088 Uiso 1 1 calc R U . . .
C34 C 0.6889(7) 0.4414(2) 0.6512(3) 0.0694(19) Uani 1 1 d . U . . .
H34 H 0.6769 0.4281 0.6884 0.083 Uiso 1 1 calc R U . . .
B2 B 1.1343(6) 0.6388(2) 0.6833(3) 0.0448(12) Uani 1 1 d . U . . .
C51 C 1.0021(7) 0.7132(3) 0.4001(3) 0.0713(17) Uani 1 1 d . U . . .
H51 H 0.9178 0.7217 0.3854 0.086 Uiso 1 1 calc R U . . .
B1 B -0.0123(6) -0.0230(2) 0.6437(2) 0.0416(12) Uani 1 1 d . U . . .
C21 C -0.3331(6) -0.1524(2) 0.6761(3) 0.0698(18) Uani 1 1 d . U . . .
H21 H -0.4189 -0.1410 0.6731 0.084 Uiso 1 1 calc R U . . .
C22 C -0.2907(7) -0.1904(2) 0.7169(3) 0.0723(18) Uani 1 1 d . U . . .
H22 H -0.3479 -0.2044 0.7420 0.087 Uiso 1 1 calc R U . . .
C57 C 1.3627(6) 0.8400(3) 0.7267(3) 0.0662(16) Uani 1 1 d . U . . .
H57 H 1.3621 0.8775 0.7242 0.079 Uiso 1 1 calc R U . . .
C53 C 1.2097(7) 0.6902(3) 0.3844(3) 0.082(2) Uani 1 1 d . U . . .
H53 H 1.2711 0.6820 0.3586 0.099 Uiso 1 1 calc R U . . .
C52 C 1.0904(8) 0.7021(3) 0.3628(3) 0.080(2) Uani 1 1 d . U . . .
H52 H 1.0681 0.7026 0.3223 0.096 Uiso 1 1 calc R U . . .
C33 C 0.6066(6) 0.4241(2) 0.6040(2) 0.0529(14) Uani 1 1 d . U . . .
C65B C 0.301(3) 0.3111(12) 0.3772(15) 0.049(5) Uani 0.6 1 d . U P A 2
H65A H 0.2969 0.2721 0.3742 0.059 Uiso 0.6 1 calc R U P A 2
H65B H 0.2144 0.3243 0.3815 0.059 Uiso 0.6 1 calc R U P A 2
C62A C 0.4391(10) 0.4111(5) 0.3814(5) 0.035(2) Uani 0.6 1 d . U P A 1
H62A H 0.5158 0.4335 0.3817 0.042 Uiso 0.6 1 calc R U P A 1
H62B H 0.3636 0.4335 0.3847 0.042 Uiso 0.6 1 calc R U P A 1
C66A C 0.3885(11) 0.3264(4) 0.4302(4) 0.041(2) Uani 0.6 1 d . U P A 2
H66A H 0.4756 0.3124 0.4264 0.049 Uiso 0.6 1 calc R U P A 2
C61B C 0.3934(10) 0.3876(3) 0.4356(4) 0.0402(17) Uani 0.6 1 d . U P A 2
H61B H 0.3084 0.4050 0.4337 0.048 Uiso 0.6 1 calc R U P A 2
C64A C 0.297(3) 0.3468(14) 0.3223(8) 0.049(5) Uani 0.39(5) 1 d . U P A 1
H64A H 0.2804 0.3259 0.2863 0.059 Uiso 0.39(5) 1 calc R U P A 1
H64B H 0.2313 0.3748 0.3219 0.059 Uiso 0.39(5) 1 calc R U P A 1
C63B C 0.3581(12) 0.3933(4) 0.3267(4) 0.053(2) Uani 0.6 1 d . U P A 2
H63A H 0.2790 0.4101 0.3371 0.063 Uiso 0.6 1 calc R U P A 2
H63B H 0.3813 0.4084 0.2899 0.063 Uiso 0.6 1 calc R U P A 2
C61A C 0.4546(15) 0.3643(6) 0.4321(5) 0.044(2) Uani 0.4 1 d . U P A 1
H61A H 0.5242 0.3385 0.4271 0.053 Uiso 0.4 1 calc R U P A 1
C66B C 0.3266(16) 0.3398(6) 0.4313(6) 0.044(3) Uani 0.4 1 d . U P A 1
H66B H 0.2627 0.3681 0.4362 0.053 Uiso 0.4 1 calc R U P A 1
C63A C 0.4215(16) 0.3712(7) 0.3237(6) 0.051(3) Uani 0.4 1 d . U P A 1
H63C H 0.4285 0.3917 0.2879 0.061 Uiso 0.4 1 calc R U P A 1
H63D H 0.4883 0.3437 0.3267 0.061 Uiso 0.4 1 calc R U P A 1
C64B C 0.346(3) 0.3332(7) 0.3233(5) 0.054(4) Uani 0.61(5) 1 d . U P A 2
H64C H 0.2847 0.3236 0.2900 0.064 Uiso 0.61(5) 1 calc R U P A 2
H64D H 0.4288 0.3176 0.3171 0.064 Uiso 0.61(5) 1 calc R U P A 2
C65A C 0.287(4) 0.3094(17) 0.376(2) 0.041(5) Uani 0.4 1 d . U P A 1
H65C H 0.1984 0.2968 0.3771 0.049 Uiso 0.4 1 calc R U P A 1
H65D H 0.3424 0.2783 0.3738 0.049 Uiso 0.4 1 calc R U P A 1
C62B C 0.474(2) 0.3997(8) 0.3788(9) 0.047(4) Uani 0.4 1 d . U P A 2
H62C H 0.5106 0.4357 0.3800 0.057 Uiso 0.4 1 calc R U P A 2
H62D H 0.5423 0.3734 0.3754 0.057 Uiso 0.4 1 calc R U P A 2
C44 C 1.0503(6) 0.6728(2) 0.7238(3) 0.0535(14) Uani 1 1 d . U . . .
H44A H 1.0067 0.6490 0.7486 0.080 Uiso 1 1 calc R U . . .
H44B H 0.9875 0.6935 0.6996 0.080 Uiso 1 1 calc R U . . .
H44C H 1.1055 0.6968 0.7479 0.080 Uiso 1 1 calc R U . . .
S1A S 0.1604(3) 0.42300(12) 0.61538(14) 0.0709(8) Uani 0.55 1 d D U P B 2
C68B C 0.330(2) 0.4542(9) 0.6764(12) 0.123(8) Uani 0.35 1 d D U P B 1
H68A H 0.4118 0.4397 0.6927 0.185 Uiso 0.35 1 calc R U P B 1
H68B H 0.2842 0.4684 0.7075 0.185 Uiso 0.35 1 calc R U P B 1
H68C H 0.3455 0.4826 0.6492 0.185 Uiso 0.35 1 calc R U P B 1
C67A C 0.0853(7) 0.4268(7) 0.6469(5) 0.102(5) Uani 0.55 1 d D U P B 1
H67A H 0.0809 0.4648 0.6392 0.153 Uiso 0.55 1 calc R U P B 1
H67B H 0.0636 0.4199 0.6862 0.153 Uiso 0.55 1 calc R U P B 1
H67C H 0.0253 0.4083 0.6191 0.153 Uiso 0.55 1 calc R U P B 1
S1B S 0.2402(4) 0.40403(17) 0.63986(12) 0.0681(11) Uani 0.45 1 d D U P B 1
C67B C 0.2331(13) 0.3894(5) 0.6760(4) 0.062(3) Uani 0.45 1 d D U P B 2
H67D H 0.2083 0.3521 0.6740 0.093 Uiso 0.45 1 calc R U P B 2
H67E H 0.2061 0.4052 0.7113 0.093 Uiso 0.45 1 calc R U P B 2
H67F H 0.3255 0.3922 0.6764 0.093 Uiso 0.45 1 calc R U P B 2
C68A C 0.2528(9) 0.4803(3) 0.6284(5) 0.077(3) Uani 0.65 1 d D U P B 2
H68D H 0.3426 0.4705 0.6344 0.116 Uiso 0.65 1 calc R U P B 2
H68E H 0.2279 0.4982 0.6629 0.116 Uiso 0.65 1 calc R U P B 2
H68F H 0.2393 0.5040 0.5950 0.116 Uiso 0.65 1 calc R U P B 2


_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 O2 1.980(3) . ?
Zn1 O1 1.966(4) . ?
Zn1 N4 2.079(4) . ?
Zn1 O3 1.996(3) . ?
Zn1 N3 2.078(4) . ?
O2 C7 1.295(6) . ?
N5 N6 1.356(5) . ?
N5 C11 1.440(6) . ?
N5 C16 1.359(6) . ?
N6 C18 1.355(6) . ?
N6 B1 1.647(7) . ?
O1 C33 1.292(6) . ?
N1 N2 1.359(6) . ?
N1 C46 1.344(6) . ?
N1 B2 1.676(7) . ?
N2 C48 1.363(6) . ?
N2 C41 1.431(6) . ?
N4 C1 1.289(6) . ?
N4 C66A 1.510(10) . ?
N4 C66B 1.515(14) . ?
O3 S1A 1.4964(19) . ?
O3 S1B 1.5284(19) . ?
N3 C31 1.289(7) . ?
N3 C61B 1.461(10) . ?
N3 C61A 1.558(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(7) . ?
C3 C2 1.403(7) . ?
C46 C47 1.386(7) . ?
C46 C55 1.468(8) . ?
C4 C8 1.490(7) . ?
C4 C5 1.405(7) . ?
C2 C7 1.419(7) . ?
C2 C1 1.435(7) . ?
C18 C17 1.380(7) . ?
C18 C19 1.468(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.393(7) . ?
C39 C38 1.394(7) . ?
C49 C48 1.467(7) . ?
C49 C50 1.374(8) . ?
C49 C54 1.370(8) . ?
C40 C41 1.397(7) . ?
C40 B2 1.610(8) . ?
C11 C12 1.381(6) . ?
C11 C10 1.363(6) . ?
C25 C16 1.476(7) . ?
C25 C30 1.383(8) . ?
C25 C26 1.385(8) . ?
C12 C13 1.403(7) . ?
C12 B1 1.615(7) . ?
C16 C17 1.378(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(7) . ?
C9 C8 1.388(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(7) . ?
C13 H13 0.9500 . ?
C13 C8 1.394(7) . ?
C10 H10 0.9500 . ?
C17 H17 0.9500 . ?
C7 C6 1.417(7) . ?
C32 C37 1.405(7) . ?
C32 C31 1.424(8) . ?
C32 C33 1.428(7) . ?
C1 H1 0.9500 . ?
C38 C36 1.489(7) . ?
C38 C43 1.395(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.378(7) . ?
C19 C24 1.408(7) . ?
C19 C20 1.379(8) . ?
C36 C35 1.399(7) . ?
C55 C60 1.381(8) . ?
C55 C56 1.407(8) . ?
C41 C42 1.365(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(7) . ?
C43 H43 0.9500 . ?
C43 C42 1.384(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.393(8) . ?
C6 H6 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 B2 1.608(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.378(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 B1 1.597(8) . ?
C42 H42 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.389(7) . ?
C60 H60 0.9500 . ?
C60 C59 1.391(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.363(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 B1 1.608(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(8) . ?
C31 H31 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.384(9) . ?
C23 H23 0.9500 . ?
C23 C22 1.371(9) . ?
C29 H29 0.9500 . ?
C29 C28 1.371(10) . ?
C59 H59 0.9500 . ?
C59 C58 1.380(9) . ?
C58 H58 0.9500 . ?
C58 C57 1.362(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.375(8) . ?
C35 H35 0.9500 . ?
C35 C34 1.362(8) . ?
C28 H28 0.9500 . ?
C28 C27 1.366(10) . ?
C27 H27 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.403(8) . ?
B2 C44 1.606(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.365(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(9) . ?
C22 H22 0.9500 . ?
C57 H57 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.348(10) . ?
C52 H52 0.9500 . ?
C65B H65A 0.9900 . ?
C65B H65B 0.9900 . ?
C65B C66A 1.52(3) . ?
C65B C64B 1.49(3) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C62A C61A 1.668(18) . ?
C62A C63A 1.68(2) . ?
C66A H66A 1.0000 . ?
C66A C61B 1.556(12) . ?
C61B H61B 1.0000 . ?
C61B C62B 1.67(2) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C64A C63A 1.45(3) . ?
C64A C65A 1.59(5) . ?
C63B H63A 0.9900 . ?
C63B H63B 0.9900 . ?
C63B C64B 1.53(2) . ?
C63B C62B 1.65(3) . ?
C61A H61A 1.0000 . ?
C61A C66B 1.49(2) . ?
C66B H66B 1.0000 . ?
C66B C65A 1.51(5) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
S1A C67B 1.758(2) . ?
S1A C68A 1.759(2) . ?
C68B H68A 0.9800 . ?
C68B H68B 0.9800 . ?
C68B H68C 0.9800 . ?
C68B S1B 1.759(2) . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C67A S1B 1.761(2) . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 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
O2 Zn1 N4 89.46(15) . . ?
O2 Zn1 O3 97.45(17) . . ?
O2 Zn1 N3 156.12(19) . . ?
O1 Zn1 O2 93.25(15) . . ?
O1 Zn1 N4 152.7(2) . . ?
O1 Zn1 O3 96.6(2) . . ?
O1 Zn1 N3 88.68(16) . . ?
O3 Zn1 N4 110.00(19) . . ?
O3 Zn1 N3 105.97(19) . . ?
N3 Zn1 N4 78.36(17) . . ?
C7 O2 Zn1 129.5(3) . . ?
N6 N5 C11 111.2(4) . . ?
N6 N5 C16 110.8(4) . . ?
C16 N5 C11 137.9(4) . . ?
N5 N6 B1 111.6(3) . . ?
C18 N6 N5 106.9(4) . . ?
C18 N6 B1 139.6(4) . . ?
C33 O1 Zn1 130.9(3) . . ?
N2 N1 B2 110.6(4) . . ?
C46 N1 N2 106.0(4) . . ?
C46 N1 B2 142.6(5) . . ?
N1 N2 C48 111.5(4) . . ?
N1 N2 C41 112.7(4) . . ?
C48 N2 C41 135.1(5) . . ?
C1 N4 Zn1 125.6(4) . . ?
C1 N4 C66A 117.7(5) . . ?
C1 N4 C66B 124.3(7) . . ?
C66A N4 Zn1 113.6(4) . . ?
C66B N4 Zn1 109.3(6) . . ?
S1A O3 Zn1 153.3(3) . . ?
S1B O3 Zn1 111.3(3) . . ?
C31 N3 Zn1 126.4(4) . . ?
C31 N3 C61B 122.7(5) . . ?
C31 N3 C61A 117.0(6) . . ?
C61B N3 Zn1 110.0(4) . . ?
C61A N3 Zn1 111.9(5) . . ?
C4 C3 H3 118.2 . . ?
C4 C3 C2 123.7(5) . . ?
C2 C3 H3 118.2 . . ?
N1 C46 C47 109.6(5) . . ?
N1 C46 C55 123.4(5) . . ?
C47 C46 C55 127.0(5) . . ?
C3 C4 C8 123.2(4) . . ?
C3 C4 C5 116.5(4) . . ?
C5 C4 C8 120.3(4) . . ?
C3 C2 C7 119.6(4) . . ?
C3 C2 C1 116.6(4) . . ?
C7 C2 C1 123.8(4) . . ?
N6 C18 C17 108.4(4) . . ?
N6 C18 C19 121.5(4) . . ?
C17 C18 C19 130.2(4) . . ?
C40 C39 H39 119.1 . . ?
C40 C39 C38 121.9(5) . . ?
C38 C39 H39 119.1 . . ?
C50 C49 C48 120.7(5) . . ?
C54 C49 C48 119.9(5) . . ?
C54 C49 C50 119.3(6) . . ?
C39 C40 C41 116.1(5) . . ?
C39 C40 B2 130.7(5) . . ?
C41 C40 B2 113.1(4) . . ?
C12 C11 N5 109.0(4) . . ?
C10 C11 N5 126.2(4) . . ?
C10 C11 C12 124.8(4) . . ?
C30 C25 C16 119.6(5) . . ?
C30 C25 C26 119.5(5) . . ?
C26 C25 C16 120.5(5) . . ?
C11 C12 C13 116.8(4) . . ?
C11 C12 B1 113.2(4) . . ?
C13 C12 B1 130.0(4) . . ?
N5 C16 C25 125.2(4) . . ?
N5 C16 C17 105.8(4) . . ?
C17 C16 C25 128.7(4) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.7(4) . . ?
C46 C47 H47 126.3 . . ?
C48 C47 C46 107.4(4) . . ?
C48 C47 H47 126.3 . . ?
C12 C13 H13 119.6 . . ?
C8 C13 C12 120.9(5) . . ?
C8 C13 H13 119.6 . . ?
C11 C10 C9 116.9(4) . . ?
C11 C10 H10 121.5 . . ?
C9 C10 H10 121.5 . . ?
C18 C17 H17 126.0 . . ?
C16 C17 C18 108.1(4) . . ?
C16 C17 H17 126.0 . . ?
O2 C7 C2 124.9(4) . . ?
O2 C7 C6 118.9(4) . . ?
C6 C7 C2 116.2(4) . . ?
C37 C32 C31 117.1(5) . . ?
C37 C32 C33 119.2(5) . . ?
C31 C32 C33 123.5(5) . . ?
N4 C1 C2 126.1(5) . . ?
N4 C1 H1 116.9 . . ?
C2 C1 H1 116.9 . . ?
C39 C38 C36 121.7(5) . . ?
C39 C38 C43 117.9(5) . . ?
C43 C38 C36 120.4(5) . . ?
N2 C48 C49 124.1(4) . . ?
N2 C48 C47 105.5(5) . . ?
C47 C48 C49 130.3(4) . . ?
C32 C37 H37 117.9 . . ?
C36 C37 C32 124.1(5) . . ?
C36 C37 H37 117.9 . . ?
C24 C19 C18 118.8(5) . . ?
C20 C19 C18 121.1(5) . . ?
C20 C19 C24 120.0(5) . . ?
C37 C36 C38 122.8(5) . . ?
C37 C36 C35 115.6(5) . . ?
C35 C36 C38 121.5(5) . . ?
C60 C55 C46 123.2(5) . . ?
C60 C55 C56 119.2(5) . . ?
C56 C55 C46 117.7(5) . . ?
C9 C8 C4 121.2(4) . . ?
C9 C8 C13 118.8(4) . . ?
C13 C8 C4 120.0(4) . . ?
C40 C41 N2 109.0(4) . . ?
C42 C41 N2 126.4(5) . . ?
C42 C41 C40 124.6(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C38 C43 H43 118.8 . . ?
C42 C43 C38 122.3(5) . . ?
C42 C43 H43 118.8 . . ?
C25 C30 H30 120.3 . . ?
C25 C30 C29 119.5(6) . . ?
C29 C30 H30 120.3 . . ?
C7 C6 H6 118.7 . . ?
C5 C6 C7 122.6(5) . . ?
C5 C6 H6 118.7 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
B2 C45 H45A 109.5 . . ?
B2 C45 H45B 109.5 . . ?
B2 C45 H45C 109.5 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.1(6) . . ?
C51 C50 H50 119.9 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
B1 C14 H14A 109.5 . . ?
B1 C14 H14B 109.5 . . ?
B1 C14 H14C 109.5 . . ?
C41 C42 C43 116.8(5) . . ?
C41 C42 H42 121.6 . . ?
C43 C42 H42 121.6 . . ?
C19 C24 H24 120.4 . . ?
C23 C24 C19 119.2(6) . . ?
C23 C24 H24 120.4 . . ?
C55 C60 H60 119.8 . . ?
C55 C60 C59 120.4(6) . . ?
C59 C60 H60 119.8 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(6) . . ?
C27 C26 H26 119.9 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
B1 C15 H15A 109.5 . . ?
B1 C15 H15B 109.5 . . ?
B1 C15 H15C 109.5 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(6) . . ?
C21 C20 H20 119.8 . . ?
N3 C31 C32 126.0(5) . . ?
N3 C31 H31 117.0 . . ?
C32 C31 H31 117.0 . . ?
C49 C54 H54 120.3 . . ?
C49 C54 C53 119.3(6) . . ?
C53 C54 H54 120.3 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 119.9(6) . . ?
C22 C23 H23 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0(7) . . ?
C28 C29 H29 120.0 . . ?
C60 C59 H59 120.1 . . ?
C58 C59 C60 119.8(7) . . ?
C58 C59 H59 120.1 . . ?
C59 C58 H58 120.1 . . ?
C57 C58 C59 119.8(6) . . ?
C57 C58 H58 120.1 . . ?
C55 C56 H56 120.5 . . ?
C57 C56 C55 119.0(6) . . ?
C57 C56 H56 120.5 . . ?
C36 C35 H35 118.9 . . ?
C34 C35 C36 122.2(5) . . ?
C34 C35 H35 118.9 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0(6) . . ?
C27 C28 H28 120.0 . . ?
C26 C27 C28 120.8(7) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C35 C34 H34 118.4 . . ?
C35 C34 C33 123.3(5) . . ?
C33 C34 H34 118.4 . . ?
C40 B2 N1 94.4(4) . . ?
C45 B2 N1 112.6(5) . . ?
C45 B2 C40 110.9(4) . . ?
C44 B2 N1 109.0(4) . . ?
C44 B2 C40 114.6(5) . . ?
C44 B2 C45 113.8(5) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.6(7) . . ?
C52 C51 H51 119.7 . . ?
C12 B1 N6 94.0(4) . . ?
C14 B1 N6 112.8(4) . . ?
C14 B1 C12 114.6(5) . . ?
C14 B1 C15 113.6(5) . . ?
C15 B1 N6 107.0(4) . . ?
C15 B1 C12 113.0(5) . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(6) . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 120.9(6) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C58 C57 C56 121.8(6) . . ?
C58 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C54 C53 H53 119.2 . . ?
C52 C53 C54 121.7(7) . . ?
C52 C53 H53 119.2 . . ?
C51 C52 H52 120.5 . . ?
C53 C52 C51 118.9(7) . . ?
C53 C52 H52 120.5 . . ?
O1 C33 C32 124.3(5) . . ?
O1 C33 C34 120.0(5) . . ?
C34 C33 C32 115.6(5) . . ?
H65A C65B H65B 108.0 . . ?
C66A C65B H65A 109.3 . . ?
C66A C65B H65B 109.3 . . ?
C64B C65B H65A 109.3 . . ?
C64B C65B H65B 109.3 . . ?
C64B C65B C66A 112(2) . . ?
H62A C62A H62B 109.8 . . ?
C61A C62A H62A 112.2 . . ?
C61A C62A H62B 112.2 . . ?
C61A C62A C63A 97.7(11) . . ?
C63A C62A H62A 112.2 . . ?
C63A C62A H62B 112.2 . . ?
N4 C66A C65B 113.0(14) . . ?
N4 C66A H66A 109.6 . . ?
N4 C66A C61B 105.6(7) . . ?
C65B C66A H66A 109.6 . . ?
C65B C66A C61B 109.5(14) . . ?
C61B C66A H66A 109.6 . . ?
N3 C61B C66A 102.6(7) . . ?
N3 C61B H61B 114.4 . . ?
N3 C61B C62B 111.8(11) . . ?
C66A C61B H61B 114.4 . . ?
C66A C61B C62B 97.7(9) . . ?
C62B C61B H61B 114.4 . . ?
H64A C64A H64B 108.0 . . ?
C63A C64A H64A 109.4 . . ?
C63A C64A H64B 109.4 . . ?
C63A C64A C65A 111(3) . . ?
C65A C64A H64A 109.4 . . ?
C65A C64A H64B 109.4 . . ?
H63A C63B H63B 109.4 . . ?
C64B C63B H63A 111.6 . . ?
C64B C63B H63B 111.6 . . ?
C64B C63B C62B 101.0(13) . . ?
C62B C63B H63A 111.6 . . ?
C62B C63B H63B 111.6 . . ?
N3 C61A C62A 104.3(10) . . ?
N3 C61A H61A 113.9 . . ?
C62A C61A H61A 113.9 . . ?
C66B C61A N3 104.6(11) . . ?
C66B C61A C62A 105.0(11) . . ?
C66B C61A H61A 113.9 . . ?
N4 C66B H66B 108.9 . . ?
C61A C66B N4 100.9(11) . . ?
C61A C66B H66B 108.9 . . ?
C61A C66B C65A 114(2) . . ?
C65A C66B N4 115(2) . . ?
C65A C66B H66B 108.9 . . ?
C62A C63A H63C 110.2 . . ?
C62A C63A H63D 110.2 . . ?
C64A C63A C62A 107.8(16) . . ?
C64A C63A H63C 110.2 . . ?
C64A C63A H63D 110.2 . . ?
H63C C63A H63D 108.5 . . ?
C65B C64B C63B 111.3(16) . . ?
C65B C64B H64C 109.4 . . ?
C65B C64B H64D 109.4 . . ?
C63B C64B H64C 109.4 . . ?
C63B C64B H64D 109.4 . . ?
H64C C64B H64D 108.0 . . ?
C64A C65A H65C 109.8 . . ?
C64A C65A H65D 109.8 . . ?
C66B C65A C64A 109(3) . . ?
C66B C65A H65C 109.8 . . ?
C66B C65A H65D 109.8 . . ?
H65C C65A H65D 108.3 . . ?
C61B C62B H62C 111.9 . . ?
C61B C62B H62D 111.9 . . ?
C63B C62B C61B 99.3(14) . . ?
C63B C62B H62C 111.9 . . ?
C63B C62B H62D 111.9 . . ?
H62C C62B H62D 109.6 . . ?
B2 C44 H44A 109.5 . . ?
B2 C44 H44B 109.5 . . ?
B2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O3 S1A C67B 93.7(5) . . ?
O3 S1A C68A 95.5(4) . . ?
C67B S1A C68A 93.9(6) . . ?
H68A C68B H68B 109.5 . . ?
H68A C68B H68C 109.5 . . ?
H68B C68B H68C 109.5 . . ?
S1B C68B H68A 109.5 . . ?
S1B C68B H68B 109.5 . . ?
S1B C68B H68C 109.5 . . ?
H67A C67A H67B 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
S1B C67A H67A 109.5 . . ?
S1B C67A H67B 109.5 . . ?
S1B C67A H67C 109.5 . . ?
O3 S1B C68B 118.7(10) . . ?
O3 S1B C67A 103.8(5) . . ?
C68B S1B C67A 100.8(10) . . ?
S1A C67B H67D 109.5 . . ?
S1A C67B H67E 109.5 . . ?
S1A C67B H67F 109.5 . . ?
H67D C67B H67E 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
S1A C68A H68D 109.5 . . ?
S1A C68A H68E 109.5 . . ?
S1A C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 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
Zn1 O2 C7 C2 7.8(8) . . . . ?
Zn1 O2 C7 C6 -172.4(4) . . . . ?
Zn1 O1 C33 C32 1.5(10) . . . . ?
Zn1 O1 C33 C34 -177.2(5) . . . . ?
Zn1 N4 C1 C2 5.9(9) . . . . ?
Zn1 N4 C66A C65B -149.2(16) . . . . ?
Zn1 N4 C66A C61B -29.6(9) . . . . ?
Zn1 N4 C66B C61A 58.3(12) . . . . ?
Zn1 N4 C66B C65A -179(2) . . . . ?
Zn1 O3 S1A C67B -9.4(9) . . . . ?
Zn1 O3 S1A C68A 84.8(8) . . . . ?
Zn1 O3 S1B C68B 84.2(11) . . . . ?
Zn1 O3 S1B C67A -165.1(7) . . . . ?
Zn1 N3 C31 C32 1.0(10) . . . . ?
Zn1 N3 C61B C66A -56.1(8) . . . . ?
Zn1 N3 C61B C62B -159.7(8) . . . . ?
Zn1 N3 C61A C62A 147.3(7) . . . . ?
Zn1 N3 C61A C66B 37.3(12) . . . . ?
O2 C7 C6 C5 -178.8(5) . . . . ?
N5 N6 C18 C17 -0.9(5) . . . . ?
N5 N6 C18 C19 179.6(4) . . . . ?
N5 N6 B1 C12 9.2(5) . . . . ?
N5 N6 B1 C14 128.0(4) . . . . ?
N5 N6 B1 C15 -106.3(4) . . . . ?
N5 C11 C12 C13 178.6(4) . . . . ?
N5 C11 C12 B1 -0.8(6) . . . . ?
N5 C11 C10 C9 -178.3(4) . . . . ?
N5 C16 C17 C18 -1.2(6) . . . . ?
N6 N5 C11 C12 7.5(5) . . . . ?
N6 N5 C11 C10 -171.2(4) . . . . ?
N6 N5 C16 C25 -173.8(4) . . . . ?
N6 N5 C16 C17 0.7(5) . . . . ?
N6 C18 C17 C16 1.3(6) . . . . ?
N6 C18 C19 C24 -121.3(5) . . . . ?
N6 C18 C19 C20 61.5(7) . . . . ?
N1 N2 C48 C49 -174.8(4) . . . . ?
N1 N2 C48 C47 1.4(5) . . . . ?
N1 N2 C41 C40 3.9(6) . . . . ?
N1 N2 C41 C42 -176.1(5) . . . . ?
N1 C46 C47 C48 1.5(6) . . . . ?
N1 C46 C55 C60 33.5(8) . . . . ?
N1 C46 C55 C56 -147.4(5) . . . . ?
N2 N1 C46 C47 -0.6(5) . . . . ?
N2 N1 C46 C55 176.9(5) . . . . ?
N2 N1 B2 C40 -2.2(5) . . . . ?
N2 N1 B2 C45 112.6(5) . . . . ?
N2 N1 B2 C44 -120.1(5) . . . . ?
N2 C41 C42 C43 -175.6(5) . . . . ?
N4 C66A C61B N3 53.7(9) . . . . ?
N4 C66A C61B C62B 168.2(10) . . . . ?
N4 C66B C65A C64A -170(2) . . . . ?
N3 C61B C62B C63B -174.6(8) . . . . ?
N3 C61A C66B N4 -59.1(13) . . . . ?
N3 C61A C66B C65A 177(2) . . . . ?
C3 C4 C8 C9 34.4(7) . . . . ?
C3 C4 C8 C13 -146.9(5) . . . . ?
C3 C4 C5 C6 -1.0(8) . . . . ?
C3 C2 C7 O2 178.0(5) . . . . ?
C3 C2 C7 C6 -1.9(7) . . . . ?
C3 C2 C1 N4 174.8(6) . . . . ?
C46 N1 N2 C48 -0.5(5) . . . . ?
C46 N1 N2 C41 -172.6(4) . . . . ?
C46 N1 B2 C40 164.9(6) . . . . ?
C46 N1 B2 C45 -80.2(8) . . . . ?
C46 N1 B2 C44 47.0(9) . . . . ?
C46 C47 C48 N2 -1.7(5) . . . . ?
C46 C47 C48 C49 174.2(5) . . . . ?
C46 C55 C60 C59 177.7(5) . . . . ?
C46 C55 C56 C57 -178.7(5) . . . . ?
C4 C3 C2 C7 1.4(8) . . . . ?
C4 C3 C2 C1 179.8(5) . . . . ?
C4 C5 C6 C7 0.5(9) . . . . ?
C2 C3 C4 C8 -178.2(5) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C2 C7 C6 C5 1.0(8) . . . . ?
C18 N6 B1 C12 170.3(5) . . . . ?
C18 N6 B1 C14 -70.9(8) . . . . ?
C18 N6 B1 C15 54.8(8) . . . . ?
C18 C19 C24 C23 -179.5(5) . . . . ?
C18 C19 C20 C21 177.6(5) . . . . ?
C39 C40 C41 N2 175.4(4) . . . . ?
C39 C40 C41 C42 -4.7(8) . . . . ?
C39 C40 B2 N1 -176.5(5) . . . . ?
C39 C40 B2 C45 67.3(7) . . . . ?
C39 C40 B2 C44 -63.3(7) . . . . ?
C39 C38 C36 C37 164.8(5) . . . . ?
C39 C38 C36 C35 -12.5(8) . . . . ?
C39 C38 C43 C42 -4.7(8) . . . . ?
C49 C50 C51 C52 0.3(10) . . . . ?
C49 C54 C53 C52 1.6(12) . . . . ?
C40 C39 C38 C36 -174.1(5) . . . . ?
C40 C39 C38 C43 4.3(8) . . . . ?
C40 C41 C42 C43 4.4(9) . . . . ?
C11 N5 N6 C18 -178.4(4) . . . . ?
C11 N5 N6 B1 -11.0(5) . . . . ?
C11 N5 C16 C25 4.1(9) . . . . ?
C11 N5 C16 C17 178.6(5) . . . . ?
C11 C12 C13 C8 -1.2(7) . . . . ?
C11 C12 B1 N6 -4.7(5) . . . . ?
C11 C12 B1 C14 -122.0(5) . . . . ?
C11 C12 B1 C15 105.7(5) . . . . ?
C25 C16 C17 C18 173.0(5) . . . . ?
C25 C30 C29 C28 1.8(9) . . . . ?
C25 C26 C27 C28 0.0(10) . . . . ?
C12 C11 C10 C9 3.1(7) . . . . ?
C12 C13 C8 C4 -174.5(4) . . . . ?
C12 C13 C8 C9 4.2(7) . . . . ?
C16 N5 N6 C18 0.1(5) . . . . ?
C16 N5 N6 B1 167.5(4) . . . . ?
C16 N5 C11 C12 -170.3(5) . . . . ?
C16 N5 C11 C10 10.9(9) . . . . ?
C16 C25 C30 C29 -173.5(5) . . . . ?
C16 C25 C26 C27 172.5(5) . . . . ?
C47 C46 C55 C60 -149.3(5) . . . . ?
C47 C46 C55 C56 29.7(8) . . . . ?
C13 C12 B1 N6 176.0(5) . . . . ?
C13 C12 B1 C14 58.6(7) . . . . ?
C13 C12 B1 C15 -73.7(7) . . . . ?
C10 C11 C12 C13 -2.6(7) . . . . ?
C10 C11 C12 B1 178.0(5) . . . . ?
C10 C9 C8 C4 175.0(4) . . . . ?
C10 C9 C8 C13 -3.7(7) . . . . ?
C17 C18 C19 C24 59.3(8) . . . . ?
C17 C18 C19 C20 -118.0(6) . . . . ?
C7 C2 C1 N4 -7.0(9) . . . . ?
C32 C37 C36 C38 -177.6(5) . . . . ?
C32 C37 C36 C35 -0.1(8) . . . . ?
C1 N4 C66A C65B 49.7(18) . . . . ?
C1 N4 C66A C61B 169.3(7) . . . . ?
C1 N4 C66B C61A -131.0(10) . . . . ?
C1 N4 C66B C65A -8(3) . . . . ?
C1 C2 C7 O2 -0.3(9) . . . . ?
C1 C2 C7 C6 179.9(5) . . . . ?
C38 C39 C40 C41 0.1(7) . . . . ?
C38 C39 C40 B2 -178.8(5) . . . . ?
C38 C36 C35 C34 176.2(6) . . . . ?
C38 C43 C42 C41 0.5(9) . . . . ?
C48 N2 C41 C40 -165.7(5) . . . . ?
C48 N2 C41 C42 14.3(9) . . . . ?
C48 C49 C50 C51 176.5(5) . . . . ?
C48 C49 C54 C53 -177.5(6) . . . . ?
C37 C32 C31 N3 178.7(6) . . . . ?
C37 C32 C33 O1 -179.9(6) . . . . ?
C37 C32 C33 C34 -1.2(9) . . . . ?
C37 C36 C35 C34 -1.4(10) . . . . ?
C19 C18 C17 C16 -179.2(5) . . . . ?
C19 C24 C23 C22 2.5(9) . . . . ?
C19 C20 C21 C22 1.2(10) . . . . ?
C36 C38 C43 C42 173.8(5) . . . . ?
C36 C35 C34 C33 1.5(12) . . . . ?
C55 C46 C47 C48 -176.0(5) . . . . ?
C55 C60 C59 C58 0.7(9) . . . . ?
C55 C56 C57 C58 1.2(9) . . . . ?
C8 C4 C5 C6 177.3(5) . . . . ?
C8 C9 C10 C11 0.2(7) . . . . ?
C41 N2 C48 C49 -5.2(9) . . . . ?
C41 N2 C48 C47 171.0(5) . . . . ?
C41 C40 B2 N1 4.6(5) . . . . ?
C41 C40 B2 C45 -111.6(5) . . . . ?
C41 C40 B2 C44 117.8(5) . . . . ?
C5 C4 C8 C9 -143.9(5) . . . . ?
C5 C4 C8 C13 34.8(7) . . . . ?
C43 C38 C36 C37 -13.6(8) . . . . ?
C43 C38 C36 C35 169.0(6) . . . . ?
C30 C25 C16 N5 -127.6(5) . . . . ?
C30 C25 C16 C17 59.3(8) . . . . ?
C30 C25 C26 C27 0.2(8) . . . . ?
C30 C29 C28 C27 -1.6(10) . . . . ?
C50 C49 C48 N2 73.6(7) . . . . ?
C50 C49 C48 C47 -101.6(7) . . . . ?
C50 C49 C54 C53 -1.4(9) . . . . ?
C50 C51 C52 C53 -0.1(12) . . . . ?
C24 C19 C20 C21 0.4(8) . . . . ?
C24 C23 C22 C21 -0.9(10) . . . . ?
C60 C55 C56 C57 0.4(8) . . . . ?
C60 C59 C58 C57 0.9(9) . . . . ?
C26 C25 C16 N5 60.1(7) . . . . ?
C26 C25 C16 C17 -113.0(6) . . . . ?
C26 C25 C30 C29 -1.1(8) . . . . ?
C20 C19 C24 C23 -2.2(8) . . . . ?
C20 C21 C22 C23 -1.0(11) . . . . ?
C31 N3 C61B C66A 134.2(7) . . . . ?
C31 N3 C61B C62B 30.5(12) . . . . ?
C31 N3 C61A C62A -55.7(11) . . . . ?
C31 N3 C61A C66B -165.7(9) . . . . ?
C31 C32 C37 C36 -174.6(6) . . . . ?
C31 C32 C33 O1 -4.2(10) . . . . ?
C31 C32 C33 C34 174.5(6) . . . . ?
C54 C49 C48 N2 -110.4(6) . . . . ?
C54 C49 C48 C47 74.4(7) . . . . ?
C54 C49 C50 C51 0.5(9) . . . . ?
C54 C53 C52 C51 -0.8(13) . . . . ?
C29 C28 C27 C26 0.7(11) . . . . ?
C59 C58 C57 C56 -1.9(10) . . . . ?
C56 C55 C60 C59 -1.4(8) . . . . ?
C35 C34 C33 O1 178.6(7) . . . . ?
C35 C34 C33 C32 -0.1(11) . . . . ?
B2 N1 N2 C48 171.5(4) . . . . ?
B2 N1 N2 C41 -0.7(5) . . . . ?
B2 N1 C46 C47 -168.1(6) . . . . ?
B2 N1 C46 C55 9.4(10) . . . . ?
B2 C40 C41 N2 -5.6(6) . . . . ?
B2 C40 C41 C42 174.4(5) . . . . ?
B1 N6 C18 C17 -162.6(6) . . . . ?
B1 N6 C18 C19 17.9(9) . . . . ?
B1 C12 C13 C8 178.1(5) . . . . ?
C33 C32 C37 C36 1.4(9) . . . . ?
C33 C32 C31 N3 2.9(11) . . . . ?
C65B C66A C61B N3 175.6(16) . . . . ?
C65B C66A C61B C62B -69.9(18) . . . . ?
C62A C61A C66B N4 -168.7(10) . . . . ?
C62A C61A C66B C65A 67(3) . . . . ?
C66A N4 C1 C2 164.4(7) . . . . ?
C66A C65B C64B C63B -57(3) . . . . ?
C66A C61B C62B C63B 78.5(11) . . . . ?
C61B N3 C31 C32 169.0(7) . . . . ?
C61A N3 C31 C32 -152.3(9) . . . . ?
C61A C62A C63A C64A 71.6(19) . . . . ?
C61A C66B C65A C64A -54(4) . . . . ?
C66B N4 C1 C2 -163.2(9) . . . . ?
C63A C62A C61A N3 -179.8(10) . . . . ?
C63A C62A C61A C66B -70.0(13) . . . . ?
C63A C64A C65A C66B 53(4) . . . . ?
C64B C65B C66A N4 177.3(19) . . . . ?
C64B C65B C66A C61B 60(3) . . . . ?
C64B C63B C62B C61B -76.9(14) . . . . ?
C65A C64A C63A C62A -65(3) . . . . ?
C62B C63B C64B C65B 66(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.050 0.229 0.910 7.4 0.0 ?
2 0.050 0.271 0.410 7.4 0.0 ?
3 -0.050 0.729 0.590 7.4 0.0 ?
4 -0.050 0.771 0.090 7.4 0.0 ?
5 0.500 0.000 0.500 349.9 80.5 ?
6 0.500 0.500 0.000 349.9 80.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
####################################################################### 
# 
# 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_kv_pn_zn_nic_auto
_database_code_depnum_ccdc_archive 'CCDC 2519214'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;National Institute of Science Education and Research (NISER)
India
;
_audit_update_record             
;
2025-12-29 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-03-27
_audit_creation_method           
;
Olex2 1.5-ac5-021
(compiled 2022.02.15 svn.rf212a0ae for Rigaku Oxford Diffraction, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        PN_ZN_NIC
_chemical_formula_moiety         'C76 H71 B2 N8 O2 Zn'
_chemical_formula_sum            'C76 H71 B2 N8 O2 Zn'
_chemical_formula_weight         1215.39
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.9589(4)
_cell_length_b                   14.4323(4)
_cell_length_c                   19.4451(5)
_cell_angle_alpha                98.237(2)
_cell_angle_beta                 107.421(2)
_cell_angle_gamma                109.381(3)
_cell_volume                     3152.14(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19403
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.3920
_cell_measurement_theta_min      3.4720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1278
_exptl_crystal_preparation       CHCl3/MeOH
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49792
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.386
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  47.00   0.50   72.51    --    3.35-112.00-179.00  104
  2  ω    -63.00   7.00   0.50   72.51    --    3.35 -37.00   0.00  140
  3  ω     -8.00  66.00   0.50   72.51    --    3.35  57.00 150.00  148
  4  ω    -42.00  19.00   0.50   72.51    --    3.35 -77.00   0.00  122
  5  ω    -40.00  15.00   0.50   72.51    --   -3.98 -77.00 -30.00  110
  6  ω    -37.00  19.00   0.50   72.51    --   -3.98 -77.00-150.00  112
  7  ω     -5.00  62.00   0.50   72.51    --   -3.98  37.00 -30.00  134
  8  ω     -2.00  31.00   0.50   72.51    --   -3.98 -99.00  60.00   66
  9  ω    -66.00   5.00   0.50   72.51    --   -3.98 -57.00-180.00  142
 10  ω    -15.00  30.00   0.50   72.51    --   -3.98 -99.00   0.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9615
_reflns_number_total             11072
_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 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-021 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-021 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         11072
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0764
_refine_ls_restrained_S_all      1.075
_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)+(0.0697P)²+11.0931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.1920
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H75A,H75B} of C75A, {H74A,H74B} of C74A, {H74C,H74D} of
  C74B, {H75C,H75D} of C75B, {H73A,H73B} of C73A, {H73C,H73D} of C73B, {H62A,
  H62B} of C62, {H64A,H64B} of C64, {H65A,H65B} of C65, {H63A,H63B} of C63
 At 1.5 times of:
  All C(H,H,H) groups, {H53A,H53B} of C53
2. Restrained distances
 C74A-C73A
 1.54 with sigma of 0.002
 C72B-C73A
 1.54 with sigma of 0.002
 N8A-C72B
 1.46 with sigma of 0.002
 C74B-C73A
 1.54 with sigma of 0.002
 C75A-C74A
 1.54 with sigma of 0.002
 C73A-C72B
 1.54 with sigma of 0.002
 C72B-N8B
 1.46 with sigma of 0.002
 C73B-C74B
 1.54 with sigma of 0.002
 C72A-C73B
 1.56 with sigma of 0.002
 C72A-N8A
 1.48 with sigma of 0.002
 C72B-C73B
 1.54 with sigma of 0.002
 N8A-C76A
 1.45 with sigma of 0.002
 N8B-C75A
 1.49 with sigma of 0.002
 C75B-C74B
 1.54 with sigma of 0.002
 C74B-C73B
 1.54 with sigma of 0.002
 C72B-N8A
 1.46 with sigma of 0.002
 C72A-N8B
 1.46 with sigma of 0.002
 N8A-C75B
 1.49 with sigma of 0.002
 N8B-C76B
 1.45 with sigma of 0.002
 C70-C72B
 1.48 with sigma of 0.002
 C70-C72A
 1.48 with sigma of 0.002
 C72A-C73A
 1.54 with sigma of 0.002
 C73A-C74A
 1.54 with sigma of 0.002
 C74A-C75A
 1.54 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C73A) \\sim Ueq, Uanis(C74B) \\sim Ueq, Uanis(C75B) \\sim Ueq, Uanis(N8A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(C76B) \\sim Ueq, Uanis(N8B) \\sim Ueq, Uanis(C73A) \\sim Ueq, Uanis(C75A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(C73B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(N8A) \\sim Ueq, Uanis(C73B) \\sim Ueq, Uanis(C74B) \\sim Ueq, Uanis(C75B)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(C72B) \\sim Ueq, Uanis(N8B) \\sim Ueq, Uanis(C76B) \\sim Ueq, Uanis(C75A)
\\sim Ueq, Uanis(C74A) \\sim Ueq, Uanis(C73A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.002
Uanis(C72B) \\sim Ueq, Uanis(C73A) \\sim Ueq, Uanis(C74A) \\sim Ueq,
Uanis(C75A) \\sim Ueq, Uanis(N8B) \\sim Ueq, Uanis(C76B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.002
Uanis(C72A) \\sim Ueq, Uanis(C73B) \\sim Ueq, Uanis(C74B) \\sim Ueq,
Uanis(C75B) \\sim Ueq, Uanis(N8A) \\sim Ueq, Uanis(C76A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.002
Uanis(C72A) \\sim Ueq, Uanis(C73A) \\sim Ueq, Uanis(C74A) \\sim Ueq,
Uanis(C75A) \\sim Ueq, Uanis(N8B) \\sim Ueq, Uanis(C76B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.002
Uanis(C72B) \\sim Ueq, Uanis(C73B) \\sim Ueq, Uanis(C74B) \\sim Ueq,
Uanis(C75B) \\sim Ueq, Uanis(N8A) \\sim Ueq, Uanis(C76A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 N8A, C73A, C74B, C75B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C72B, N8B, C76B, C75A, C74A, C73A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C76B, N8B, C75A, C74A, C73A, C72B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C73B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C73B, C74B, C75B, N8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C76B, N8B, C72B, C73A, C74A, C75A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C72A, C73B, C74B, C75B, N8A, C76A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C72B, C73A, C74A, C75A, N8B, C76B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C72B, C73B, C74B, C75B, N8A, C76A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C72A, C73A, C74A, C75A, N8B, C76B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C72B(0.1) H72B(0.1) C76B(0.2) H76A(0.2) H76B(0.2) H76C(0.2)
 C73A(0.8) H73A(0.8) H73B(0.8) N8B(0.7) C75A(0.7) H75A(0.7) H75B(0.7)
 C74A(0.65) H74A(0.65) H74B(0.65) N8A(0.3) C75B(0.3) H75C(0.3) H75D(0.3)
 C74B(0.35) H74C(0.35) H74D(0.35) C73B(0.2) H73C(0.2) H73D(0.2) C72A(0.9)
 H72A(0.9) C76A(0.8) H76D(0.8) H76E(0.8) H76F(0.8)
6.a Ternary CH refined with riding coordinates:
 C66(H66), C61(H61), C72B(H72B), C72A(H72A)
6.b Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C73A(H73A,
 H73B), C75A(H75A,H75B), C74A(H74A,H74B), C75B(H75C,H75D), C74B(H74C,H74D),
 C73B(H73C,H73D)
6.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C9(H9), C71(H71), C7(H7), C5(H5), C43(H43), C13(H13), C31(H31),
 C39(H39), C4(H4), C12(H12), C40(H40), C15(H15), C22(H22), C36(H36), C69(H69),
 C67(H67), C68(H68), C18(H18), C1(H1), C21(H21), C20(H20), C45(H45), C19(H19),
 C60(H60), C28(H28), C52(H52), C26(H26), C27(H27), C56(H56), C48(H48), C51(H51),
  C58(H58), C57(H57), C59(H59), C24(H24), C25(H25), C50(H50), C49(H49)
6.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C54(H54A,H54B,H54C), C76B(H76A,H76B,
 H76C), C76A(H76D,H76E,H76F)
;
_atom_sites_solution_hydrogens   mixed
_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 0.42832(4) 0.65367(3) 0.58119(3) 0.02660(15) Uani 1 1 d . . . . .
O1 O 0.3613(3) 0.5108(2) 0.58542(16) 0.0338(7) Uani 1 1 d . . . . .
O2 O 0.5406(3) 0.7126(2) 0.68578(16) 0.0370(7) Uani 1 1 d . . . . .
N7 N 0.2770(3) 0.6847(2) 0.57467(19) 0.0272(7) Uani 1 1 d . . . . .
N3 N 0.0331(3) -0.1595(2) 0.22463(18) 0.0268(7) Uani 1 1 d . . . . .
N4 N 0.0447(3) -0.2202(3) 0.27174(18) 0.0283(7) Uani 1 1 d . . . . .
N1 N 0.4190(4) 0.6002(3) 0.4718(2) 0.0379(9) Uani 1 1 d . . . . .
N2 N 0.5135(3) 0.7900(3) 0.5576(2) 0.0348(8) Uani 1 1 d . . . . .
N6 N 0.6594(3) 1.3878(3) 1.0117(2) 0.0378(9) Uani 1 1 d . . . . .
C33 C 0.6307(4) 0.9907(3) 0.7278(2) 0.0293(9) Uani 1 1 d . . . . .
H33 H 0.6427 1.0437 0.7034 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2019(3) 0.2354(3) 0.4187(2) 0.0265(8) Uani 1 1 d . . . . .
C14 C 0.0066(4) -0.3155(3) 0.2297(2) 0.0281(9) Uani 1 1 d . . . . .
C9 C 0.1426(3) 0.0467(3) 0.3901(2) 0.0256(8) Uani 1 1 d . . . . .
H9 H 0.1630 0.0533 0.4422 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3181(4) 0.4201(3) 0.4589(2) 0.0270(8) Uani 1 1 d . . . . .
C3 C 0.3093(4) 0.4277(3) 0.5310(2) 0.0260(8) Uani 1 1 d . . . . .
C8 C 0.1549(3) 0.1343(3) 0.3644(2) 0.0256(8) Uani 1 1 d . . . . .
C34 C 0.6497(4) 1.0163(3) 0.8030(2) 0.0299(9) Uani 1 1 d . . . . .
C37 C 0.5788(4) 0.8090(3) 0.7209(2) 0.0328(9) Uani 1 1 d . . . . .
C71 C 0.2808(4) 0.7653(3) 0.6197(2) 0.0335(10) Uani 1 1 d . . . . .
H71 H 0.3545 0.8113 0.6567 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2662(4) 0.3240(3) 0.4060(2) 0.0275(9) Uani 1 1 d . . . . .
H7 H 0.2761 0.3203 0.3594 0.033 Uiso 1 1 calc R U . . .
C5 C 0.1892(4) 0.2450(3) 0.4888(2) 0.0290(9) Uani 1 1 d . . . . .
H5 H 0.1437 0.1860 0.4993 0.035 Uiso 1 1 calc R U . . .
C32 C 0.5947(4) 0.8904(3) 0.6854(2) 0.0297(9) Uani 1 1 d . . . . .
C30 C 0.2058(4) -0.1619(3) 0.4106(2) 0.0299(9) Uani 1 1 d . . . . .
H30A H 0.1904 -0.2308 0.4168 0.045 Uiso 1 1 calc R U . . .
H30B H 0.2368 -0.1131 0.4598 0.045 Uiso 1 1 calc R U . . .
H30C H 0.2637 -0.1443 0.3867 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1015(3) -0.0496(3) 0.3415(2) 0.0245(8) Uani 1 1 d . . . . .
C43 C 0.6356(4) 1.1359(3) 0.9041(2) 0.0342(10) Uani 1 1 d . . . . .
H43 H 0.6008 1.0789 0.9207 0.041 Uiso 1 1 calc R U . . .
C16 C -0.0125(3) -0.2165(3) 0.1524(2) 0.0283(9) Uani 1 1 d . . . . .
C38 C 0.6718(4) 1.1202(3) 0.8438(2) 0.0307(9) Uani 1 1 d . . . . .
C17 C -0.0426(4) -0.1768(3) 0.0866(2) 0.0298(9) Uani 1 1 d . . . . .
C13 C 0.1230(4) 0.1223(3) 0.2872(2) 0.0295(9) Uani 1 1 d . . . . .
H13 H 0.1297 0.1807 0.2688 0.035 Uiso 1 1 calc R U . . .
C31 C 0.5714(4) 0.8757(3) 0.6062(2) 0.0330(9) Uani 1 1 d . . . . .
H31 H 0.6015 0.9341 0.5895 0.040 Uiso 1 1 calc R U . . .
C41 C 0.7011(4) 1.3130(3) 0.9146(2) 0.0347(10) Uani 1 1 d . . . . .
C11 C 0.0717(3) -0.0557(3) 0.2658(2) 0.0263(8) Uani 1 1 d . . . . .
C39 C 0.7252(4) 1.2063(3) 0.8219(2) 0.0338(10) Uani 1 1 d . . . . .
H39 H 0.7526 1.1981 0.7822 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2405(4) 0.3366(3) 0.5423(2) 0.0299(9) Uani 1 1 d . . . . .
H4 H 0.2292 0.3389 0.5885 0.036 Uiso 1 1 calc R U . . .
C12 C 0.0820(4) 0.0280(3) 0.2368(2) 0.0296(9) Uani 1 1 d . . . . .
H12 H 0.0617 0.0209 0.1846 0.035 Uiso 1 1 calc R U . . .
C23 C 0.0054(4) -0.4011(3) 0.2639(2) 0.0333(10) Uani 1 1 d . . . . .
C40 C 0.7392(4) 1.3027(3) 0.8561(2) 0.0353(10) Uani 1 1 d . . . . .
H40 H 0.7740 1.3601 0.8398 0.042 Uiso 1 1 calc R U . . .
C15 C -0.0290(4) -0.3157(3) 0.1548(2) 0.0317(9) Uani 1 1 d . . . . .
H15 H -0.0591 -0.3731 0.1130 0.038 Uiso 1 1 calc R U . . .
C42 C 0.6488(4) 1.2311(3) 0.9402(2) 0.0343(10) Uani 1 1 d . . . . .
C70 C 0.1800(5) 0.7849(3) 0.6147(2) 0.0435(12) Uani 1 1 d D . . . .
C22 C -0.1315(4) -0.1405(4) 0.0725(3) 0.0388(11) Uani 1 1 d . . . . .
H22 H -0.1680 -0.1352 0.1077 0.047 Uiso 1 1 calc R U . . .
C29 C -0.0254(4) -0.2033(3) 0.3847(2) 0.0341(10) Uani 1 1 d . . . . .
H29A H -0.0969 -0.2050 0.3475 0.051 Uiso 1 1 calc R U . . .
H29B H -0.0096 -0.1598 0.4334 0.051 Uiso 1 1 calc R U . . .
H29C H -0.0365 -0.2726 0.3888 0.051 Uiso 1 1 calc R U . . .
C36 C 0.6076(4) 0.8377(3) 0.7986(2) 0.0389(11) Uani 1 1 d . . . . .
H36 H 0.6053 0.7871 0.8250 0.047 Uiso 1 1 calc R U . . .
C69 C 0.0750(4) 0.7182(4) 0.5587(3) 0.0442(12) Uani 1 1 d . . . . .
H69 H 0.0049 0.7292 0.5529 0.053 Uiso 1 1 calc R U . . .
C67 C 0.1729(4) 0.6207(3) 0.5220(3) 0.0351(10) Uani 1 1 d . . . . .
H67 H 0.1691 0.5619 0.4905 0.042 Uiso 1 1 calc R U . . .
C68 C 0.0719(4) 0.6371(4) 0.5120(3) 0.0440(12) Uani 1 1 d . . . . .
H68 H 0.0003 0.5921 0.4726 0.053 Uiso 1 1 calc R U . . .
C35 C 0.6392(4) 0.9366(4) 0.8379(3) 0.0384(11) Uani 1 1 d . . . . .
C18 C 0.0105(4) -0.1838(3) 0.0351(2) 0.0380(10) Uani 1 1 d . . . . .
H18 H 0.0713 -0.2087 0.0444 0.046 Uiso 1 1 calc R U . . .
C1 C 0.3788(4) 0.5063(3) 0.4360(2) 0.0342(10) Uani 1 1 d . . . . .
H1 H 0.3898 0.4920 0.3901 0.041 Uiso 1 1 calc R U . . .
C21 C -0.1670(4) -0.1122(4) 0.0070(3) 0.0471(12) Uani 1 1 d . . . . .
H21 H -0.2283 -0.0880 -0.0028 0.057 Uiso 1 1 calc R U . . .
C65 C 0.5434(4) 0.8678(3) 0.4520(3) 0.0355(10) Uani 1 1 d . . . . .
H65A H 0.6298 0.8915 0.4769 0.043 Uiso 1 1 calc R U . . .
H65B H 0.5206 0.9240 0.4677 0.043 Uiso 1 1 calc R U . . .
C62 C 0.4477(5) 0.6567(4) 0.3587(3) 0.0429(12) Uani 1 1 d . . . . .
H62A H 0.3615 0.6350 0.3339 0.051 Uiso 1 1 calc R U . . .
H62B H 0.4681 0.5991 0.3426 0.051 Uiso 1 1 calc R U . . .
C20 C -0.1136(5) -0.1192(4) -0.0433(3) 0.0500(13) Uani 1 1 d . . . . .
H20 H -0.1380 -0.0995 -0.0880 0.060 Uiso 1 1 calc R U . . .
C44 C 0.7305(4) 1.5025(3) 0.9529(3) 0.0395(11) Uani 1 1 d . . . . .
C45 C 0.7015(4) 1.5485(4) 1.0064(3) 0.0415(11) Uani 1 1 d . . . . .
H45 H 0.7095 1.6175 1.0170 0.050 Uiso 1 1 calc R U . . .
C46 C 0.6580(4) 1.4767(4) 1.0431(3) 0.0411(11) Uani 1 1 d . . . . .
C19 C -0.0250(5) -0.1546(4) -0.0299(3) 0.0503(13) Uani 1 1 d . . . . .
H19 H 0.0118 -0.1590 -0.0652 0.060 Uiso 1 1 calc R U . . .
C47 C 0.6267(5) 1.4967(4) 1.1084(3) 0.0472(12) Uani 1 1 d . . . . .
C66 C 0.4829(7) 0.7763(4) 0.4759(3) 0.0659(19) Uani 1 1 d . . . . .
H66 H 0.3982 0.7665 0.4568 0.079 Uiso 1 1 calc R U . . .
C55 C 0.7818(5) 1.5480(4) 0.9012(3) 0.0484(13) Uani 1 1 d . . . . .
B1 B 0.0851(4) -0.1579(3) 0.3591(2) 0.0267(10) Uani 1 1 d . . . . .
C60 C 0.7192(6) 1.5912(4) 0.8530(3) 0.0555(14) Uani 1 1 d . . . . .
H60 H 0.6459 1.5890 0.8546 0.067 Uiso 1 1 calc R U . . .
C61 C 0.4810(7) 0.6824(4) 0.4426(3) 0.072(2) Uani 1 1 d . . . . .
H61 H 0.5651 0.6907 0.4629 0.087 Uiso 1 1 calc R U . . .
C54 C 0.4723(5) 1.2178(4) 0.9880(3) 0.0566(14) Uani 1 1 d . . . . .
H54A H 0.4535 1.2504 1.0277 0.085 Uiso 1 1 calc R U . . .
H54B H 0.4442 1.1442 0.9827 0.085 Uiso 1 1 calc R U . . .
H54C H 0.4338 1.2301 0.9407 0.085 Uiso 1 1 calc R U . . .
C53 C 0.6890(7) 1.2435(5) 1.0839(3) 0.0563(15) Uani 1 1 d . . . . .
H53A H 0.770(7) 1.279(6) 1.100(4) 0.085 Uiso 1 1 d . U . . .
H53B H 0.662(7) 1.252(6) 1.115(4) 0.085 Uiso 1 1 d . U . . .
C63 C 0.5112(8) 0.7479(4) 0.3344(3) 0.082(2) Uani 1 1 d . . . . .
H63A H 0.5943 0.7564 0.3470 0.099 Uiso 1 1 calc R U . . .
H63B H 0.4747 0.7329 0.2793 0.099 Uiso 1 1 calc R U . . .
C28 C 0.1066(5) -0.4112(4) 0.2991(3) 0.0555(14) Uani 1 1 d . . . . .
H28 H 0.1797 -0.3618 0.3031 0.067 Uiso 1 1 calc R U . . .
C52 C 0.6017(5) 1.4268(4) 1.1500(3) 0.0532(13) Uani 1 1 d . . . . .
H52 H 0.5943 1.3593 1.1317 0.064 Uiso 1 1 calc R U . . .
C26 C 0.0033(6) -0.5631(4) 0.3243(3) 0.0530(14) Uani 1 1 d . . . . .
H26 H 0.0024 -0.6201 0.3436 0.064 Uiso 1 1 calc R U . . .
C27 C 0.1054(6) -0.4924(5) 0.3293(4) 0.0618(16) Uani 1 1 d . . . . .
H27 H 0.1774 -0.4982 0.3538 0.074 Uiso 1 1 calc R U . . .
C56 C 0.8892(6) 1.5546(4) 0.9016(4) 0.0618(16) Uani 1 1 d . . . . .
H56 H 0.9337 1.5273 0.9348 0.074 Uiso 1 1 calc R U . . .
B2 B 0.6127(5) 1.2645(4) 1.0095(3) 0.0400(12) Uani 1 1 d . . . . .
C48 C 0.6295(8) 1.5913(5) 1.1340(4) 0.083(2) Uani 1 1 d . . . . .
H48 H 0.6427 1.6398 1.1060 0.100 Uiso 1 1 calc R U . . .
C64 C 0.5094(7) 0.8408(4) 0.3672(3) 0.0666(18) Uani 1 1 d . . . . .
H64A H 0.4291 0.8385 0.3438 0.080 Uiso 1 1 calc R U . . .
H64B H 0.5638 0.8965 0.3548 0.080 Uiso 1 1 calc R U . . .
C51 C 0.5873(6) 1.4523(5) 1.2172(3) 0.0626(16) Uani 1 1 d . . . . .
H51 H 0.5715 1.4035 1.2447 0.075 Uiso 1 1 calc R U . . .
C58 C 0.8676(7) 1.6414(5) 0.8047(4) 0.077(2) Uani 1 1 d . . . . .
H58 H 0.8976 1.6729 0.7711 0.092 Uiso 1 1 calc R U . . .
C57 C 0.9346(7) 1.6033(5) 0.8512(4) 0.0730(19) Uani 1 1 d . . . . .
H57 H 1.0093 1.6088 0.8503 0.088 Uiso 1 1 calc R U . . .
C59 C 0.7606(8) 1.6368(5) 0.8034(4) 0.075(2) Uani 1 1 d . . . . .
H59 H 0.7162 1.6637 0.7699 0.090 Uiso 1 1 calc R U . . .
C24 C -0.0984(5) -0.4712(5) 0.2599(4) 0.0704(19) Uani 1 1 d . . . . .
H24 H -0.1705 -0.4653 0.2359 0.084 Uiso 1 1 calc R U . . .
C25 C -0.0972(6) -0.5525(5) 0.2919(4) 0.079(2) Uani 1 1 d . . . . .
H25 H -0.1692 -0.6007 0.2904 0.094 Uiso 1 1 calc R U . . .
C50 C 0.5963(7) 1.5482(5) 1.2427(4) 0.086(2) Uani 1 1 d . . . . .
H50 H 0.5910 1.5681 1.2898 0.104 Uiso 1 1 calc R U . . .
C49 C 0.6132(10) 1.6171(6) 1.2003(5) 0.118(4) Uani 1 1 d . . . . .
H49 H 0.6138 1.6825 1.2168 0.141 Uiso 1 1 calc R U . . .
C72B C 0.1793(6) 0.8654(4) 0.6713(3) 0.061(7) Uani 0.1 1 d D U P A 2
H72B H 0.1272 0.8270 0.6955 0.073 Uiso 0.1 1 calc R U P A 2
H35 H 0.651(4) 0.947(4) 0.889(3) 0.039(13) Uiso 1 1 d . . . . .
C76B C 0.141(3) 0.969(4) 0.608(2) 0.082(7) Uani 0.2 1 d D U P A 1
H76A H 0.1501 0.9610 0.5598 0.123 Uiso 0.2 1 calc R U P A 1
H76B H 0.1344 1.0338 0.6227 0.123 Uiso 0.2 1 calc R U P A 1
H76C H 0.0688 0.9126 0.6040 0.123 Uiso 0.2 1 calc R U P A 1
C73A C 0.2389(7) 0.8714(5) 0.7542(3) 0.0650(19) Uani 0.8 1 d D U P A 1
H73A H 0.1785 0.8372 0.7739 0.078 Uiso 0.8 1 calc R U P A 1
H73B H 0.2936 0.8363 0.7593 0.078 Uiso 0.8 1 calc R U P A 1
N8B N 0.2416(7) 0.9658(4) 0.6644(4) 0.072(2) Uani 0.7 1 d D U P A 1
C75A C 0.2695(9) 1.0355(6) 0.7379(4) 0.066(2) Uani 0.7 1 d D U P A 1
H75A H 0.1993 1.0482 0.7386 0.080 Uiso 0.7 1 calc R U P A 1
H75B H 0.3339 1.1016 0.7462 0.080 Uiso 0.7 1 calc R U P A 1
C74A C 0.3074(13) 0.9841(5) 0.7994(5) 0.109(4) Uani 0.65 1 d D U P A 1
H74A H 0.3936 1.0030 0.8189 0.131 Uiso 0.65 1 calc R U P A 1
H74B H 0.2823 1.0004 0.8414 0.131 Uiso 0.65 1 calc R U P A 1
N8A N 0.1473(13) 0.9522(8) 0.6623(6) 0.067(4) Uani 0.3 1 d D U P A 2
C75B C 0.201(2) 1.0337(12) 0.7340(7) 0.075(5) Uani 0.3 1 d D U P A 2
H75C H 0.1447 1.0619 0.7426 0.090 Uiso 0.3 1 calc R U P A 2
H75D H 0.2729 1.0897 0.7367 0.090 Uiso 0.3 1 calc R U P A 2
C74B C 0.2301(19) 0.9702(10) 0.7885(9) 0.085(5) Uani 0.35 1 d D U P A 2
H74C H 0.1608 0.9131 0.7875 0.102 Uiso 0.35 1 calc R U P A 2
H74D H 0.2836 1.0107 0.8402 0.102 Uiso 0.35 1 calc R U P A 2
C73B C 0.2917(8) 0.9410(14) 0.7375(7) 0.050(5) Uani 0.2 1 d D U P A 2
H73C H 0.3438 0.9077 0.7602 0.060 Uiso 0.2 1 calc R U P A 2
H73D H 0.3365 1.0002 0.7232 0.060 Uiso 0.2 1 calc R U P A 2
C72A C 0.1791(6) 0.8646(4) 0.6710(3) 0.070(2) Uani 0.9 1 d D U P A 1
H72A H 0.0953 0.8547 0.6612 0.083 Uiso 0.9 1 calc R U P A 1
C76A C 0.1743(8) 0.9862(8) 0.6008(5) 0.065(2) Uani 0.8 1 d D U P A 2
H76D H 0.1067 0.9953 0.5678 0.097 Uiso 0.8 1 calc R U P A 2
H76E H 0.1912 0.9350 0.5725 0.097 Uiso 0.8 1 calc R U P A 2
H76F H 0.2432 1.0511 0.6205 0.097 Uiso 0.8 1 calc R U P A 2
N5 N 0.7050(3) 1.4048(3) 0.9570(2) 0.0367(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.979(3) . ?
Zn1 O2 1.972(3) . ?
Zn1 N7 2.124(3) . ?
Zn1 N1 2.109(4) . ?
Zn1 N2 2.103(4) . ?
O1 C3 1.298(5) . ?
O2 C37 1.311(5) . ?
N7 C71 1.329(5) . ?
N7 C67 1.341(6) . ?
N3 N4 1.365(4) . ?
N3 C16 1.359(5) . ?
N3 C11 1.433(5) . ?
N4 C14 1.338(5) . ?
N4 B1 1.638(5) . ?
N1 C1 1.280(6) . ?
N1 C61 1.486(6) . ?
N2 C31 1.270(6) . ?
N2 C66 1.483(6) . ?
N6 C46 1.349(6) . ?
N6 B2 1.667(7) . ?
N6 N5 1.376(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(6) . ?
C33 C32 1.404(6) . ?
C6 C8 1.483(6) . ?
C6 C7 1.377(6) . ?
C6 C5 1.415(6) . ?
C14 C23 1.482(6) . ?
C14 C15 1.390(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.402(5) . ?
C9 C10 1.392(6) . ?
C2 C3 1.433(6) . ?
C2 C7 1.411(6) . ?
C2 C1 1.443(6) . ?
C3 C4 1.411(6) . ?
C8 C13 1.401(6) . ?
C34 C38 1.482(6) . ?
C34 C35 1.407(6) . ?
C37 C32 1.435(6) . ?
C37 C36 1.403(6) . ?
C71 H71 0.9500 . ?
C71 C70 1.405(6) . ?
C7 H7 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.371(6) . ?
C32 C31 1.445(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 B1 1.611(6) . ?
C10 C11 1.386(5) . ?
C10 B1 1.607(6) . ?
C43 H43 0.9500 . ?
C43 C38 1.404(6) . ?
C43 C42 1.380(6) . ?
C16 C17 1.476(6) . ?
C16 C15 1.384(6) . ?
C38 C39 1.401(6) . ?
C17 C22 1.390(6) . ?
C17 C18 1.383(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.386(6) . ?
C31 H31 0.9500 . ?
C41 C40 1.378(6) . ?
C41 C42 1.395(6) . ?
C41 N5 1.433(6) . ?
C11 C12 1.389(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(6) . ?
C4 H4 0.9500 . ?
C12 H12 0.9500 . ?
C23 C28 1.352(7) . ?
C23 C24 1.360(7) . ?
C40 H40 0.9500 . ?
C15 H15 0.9500 . ?
C42 B2 1.614(7) . ?
C70 C69 1.381(7) . ?
C70 C72B 1.4850(19) . ?
C70 C72A 1.4746(18) . ?
C22 H22 0.9500 . ?
C22 C21 1.387(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 B1 1.621(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.378(6) . ?
C69 H69 0.9500 . ?
C69 C68 1.356(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.368(7) . ?
C68 H68 0.9500 . ?
C35 H35 0.93(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(7) . ?
C1 H1 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.368(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.510(6) . ?
C65 C64 1.528(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C61 1.512(7) . ?
C62 C63 1.524(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.378(8) . ?
C44 C45 1.367(7) . ?
C44 C55 1.478(7) . ?
C44 N5 1.357(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.401(7) . ?
C46 C47 1.464(7) . ?
C19 H19 0.9500 . ?
C47 C52 1.397(8) . ?
C47 C48 1.368(8) . ?
C66 H66 1.0000 . ?
C66 C61 1.405(8) . ?
C55 C60 1.404(8) . ?
C55 C56 1.360(8) . ?
C60 H60 0.9500 . ?
C60 C59 1.382(8) . ?
C61 H61 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 B2 1.609(8) . ?
C53 H53A 0.93(8) . ?
C53 H53B 0.80(7) . ?
C53 B2 1.623(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.410(9) . ?
C28 H28 0.9500 . ?
C28 C27 1.382(7) . ?
C52 H52 0.9500 . ?
C52 C51 1.390(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.341(8) . ?
C26 C25 1.336(9) . ?
C27 H27 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.439(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C51 H51 0.9500 . ?
C51 C50 1.355(9) . ?
C58 H58 0.9500 . ?
C58 C57 1.365(10) . ?
C58 C59 1.359(10) . ?
C57 H57 0.9500 . ?
C59 H59 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.407(8) . ?
C25 H25 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.382(11) . ?
C49 H49 0.9500 . ?
C72B H72B 1.0000 . ?
C72B N8A 1.4631(14) . ?
C72B C73B 1.5454(19) . ?
C76B H76A 0.9800 . ?
C76B H76B 0.9800 . ?
C76B H76C 0.9800 . ?
C76B N8B 1.450(2) . ?
C73A H73A 0.9900 . ?
C73A H73B 0.9900 . ?
C73A C74A 1.5392(15) . ?
C73A C72A 1.5440(18) . ?
N8B C75A 1.490(2) . ?
N8B C72A 1.4610(19) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C75A C74A 1.5392(15) . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
N8A C75B 1.489(2) . ?
N8A C76A 1.448(2) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C75B C74B 1.540(2) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C74B C73B 1.5408(15) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C72A H72A 1.0000 . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 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 N7 96.45(13) . . ?
O1 Zn1 N1 89.36(13) . . ?
O1 Zn1 N2 165.97(13) . . ?
O2 Zn1 O1 97.72(12) . . ?
O2 Zn1 N7 107.51(13) . . ?
O2 Zn1 N1 141.76(16) . . ?
O2 Zn1 N2 88.70(14) . . ?
N1 Zn1 N7 108.94(15) . . ?
N2 Zn1 N7 93.46(14) . . ?
N2 Zn1 N1 78.02(14) . . ?
C3 O1 Zn1 128.8(3) . . ?
C37 O2 Zn1 122.6(3) . . ?
C71 N7 Zn1 123.2(3) . . ?
C71 N7 C67 118.4(4) . . ?
C67 N7 Zn1 118.5(3) . . ?
N4 N3 C11 111.0(3) . . ?
C16 N3 N4 109.8(3) . . ?
C16 N3 C11 139.2(3) . . ?
N3 N4 B1 111.8(3) . . ?
C14 N4 N3 107.8(3) . . ?
C14 N4 B1 140.0(3) . . ?
C1 N1 Zn1 125.2(3) . . ?
C1 N1 C61 120.9(4) . . ?
C61 N1 Zn1 113.3(3) . . ?
C31 N2 Zn1 123.9(3) . . ?
C31 N2 C66 124.1(4) . . ?
C66 N2 Zn1 111.4(3) . . ?
C46 N6 B2 142.2(4) . . ?
C46 N6 N5 106.8(4) . . ?
N5 N6 B2 110.5(3) . . ?
C34 C33 H33 118.2 . . ?
C34 C33 C32 123.5(4) . . ?
C32 C33 H33 118.2 . . ?
C7 C6 C8 122.3(4) . . ?
C7 C6 C5 116.2(4) . . ?
C5 C6 C8 121.3(4) . . ?
N4 C14 C23 121.5(4) . . ?
N4 C14 C15 108.7(3) . . ?
C15 C14 C23 129.8(4) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C10 C9 C8 122.0(4) . . ?
C3 C2 C1 123.8(4) . . ?
C7 C2 C3 119.7(4) . . ?
C7 C2 C1 116.6(4) . . ?
O1 C3 C2 124.5(4) . . ?
O1 C3 C4 119.3(4) . . ?
C4 C3 C2 116.1(4) . . ?
C9 C8 C6 119.9(4) . . ?
C13 C8 C6 122.3(4) . . ?
C13 C8 C9 117.8(4) . . ?
C33 C34 C38 122.2(4) . . ?
C33 C34 C35 116.2(4) . . ?
C35 C34 C38 121.5(4) . . ?
O2 C37 C32 124.3(4) . . ?
O2 C37 C36 119.7(4) . . ?
C36 C37 C32 116.0(4) . . ?
N7 C71 H71 118.7 . . ?
N7 C71 C70 122.6(4) . . ?
C70 C71 H71 118.7 . . ?
C6 C7 C2 123.3(4) . . ?
C6 C7 H7 118.3 . . ?
C2 C7 H7 118.3 . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.2(4) . . ?
C4 C5 H5 118.9 . . ?
C33 C32 C37 119.6(4) . . ?
C33 C32 C31 116.5(4) . . ?
C37 C32 C31 123.9(4) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
B1 C30 H30A 109.5 . . ?
B1 C30 H30B 109.5 . . ?
B1 C30 H30C 109.5 . . ?
C9 C10 B1 130.0(3) . . ?
C11 C10 C9 117.1(4) . . ?
C11 C10 B1 112.9(3) . . ?
C38 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
C42 C43 C38 122.5(4) . . ?
N3 C16 C17 124.5(4) . . ?
N3 C16 C15 106.5(3) . . ?
C15 C16 C17 128.9(4) . . ?
C43 C38 C34 121.3(4) . . ?
C39 C38 C34 121.5(4) . . ?
C39 C38 C43 117.1(4) . . ?
C22 C17 C16 120.2(4) . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 C22 119.6(4) . . ?
C8 C13 H13 119.0 . . ?
C12 C13 C8 122.1(4) . . ?
C12 C13 H13 119.0 . . ?
N2 C31 C32 124.3(4) . . ?
N2 C31 H31 117.8 . . ?
C32 C31 H31 117.8 . . ?
C40 C41 C42 123.3(4) . . ?
C40 C41 N5 127.2(4) . . ?
C42 C41 N5 109.5(4) . . ?
C10 C11 N3 109.4(3) . . ?
C10 C11 C12 123.8(4) . . ?
C12 C11 N3 126.8(4) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 C38 122.2(4) . . ?
C40 C39 H39 118.9 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.3(4) . . ?
C5 C4 H4 118.8 . . ?
C13 C12 C11 117.3(4) . . ?
C13 C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
C28 C23 C14 120.9(4) . . ?
C28 C23 C24 118.9(5) . . ?
C24 C23 C14 120.1(4) . . ?
C41 C40 C39 117.8(4) . . ?
C41 C40 H40 121.1 . . ?
C39 C40 H40 121.1 . . ?
C14 C15 H15 126.4 . . ?
C16 C15 C14 107.2(4) . . ?
C16 C15 H15 126.4 . . ?
C43 C42 C41 117.0(4) . . ?
C43 C42 B2 130.0(4) . . ?
C41 C42 B2 113.0(4) . . ?
C71 C70 C72B 123.1(5) . . ?
C71 C70 C72A 123.2(5) . . ?
C69 C70 C71 117.1(4) . . ?
C69 C70 C72B 119.3(5) . . ?
C69 C70 C72A 119.2(5) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0(5) . . ?
C21 C22 H22 120.0 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
B1 C29 H29A 109.5 . . ?
B1 C29 H29B 109.5 . . ?
B1 C29 H29C 109.5 . . ?
C37 C36 H36 118.7 . . ?
C35 C36 C37 122.5(4) . . ?
C35 C36 H36 118.7 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 C70 120.1(4) . . ?
C68 C69 H69 120.0 . . ?
N7 C67 H67 118.9 . . ?
N7 C67 C68 122.3(4) . . ?
C68 C67 H67 118.9 . . ?
C69 C68 C67 119.5(5) . . ?
C69 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
C34 C35 H35 123(3) . . ?
C36 C35 C34 121.8(4) . . ?
C36 C35 H35 116(3) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
N1 C1 C2 126.0(4) . . ?
N1 C1 H1 117.0 . . ?
C2 C1 H1 117.0 . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.9(5) . . ?
C20 C21 H21 120.1 . . ?
H65A C65 H65B 108.1 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C66 C65 C64 110.7(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H62A C62 H62B 108.0 . . ?
C61 C62 H62A 109.3 . . ?
C61 C62 H62B 109.4 . . ?
C61 C62 C63 111.4(4) . . ?
C63 C62 H62A 109.3 . . ?
C63 C62 H62B 109.4 . . ?
C21 C20 H20 119.6 . . ?
C21 C20 C19 120.7(4) . . ?
C19 C20 H20 119.6 . . ?
C45 C44 C55 128.1(4) . . ?
N5 C44 C45 106.2(4) . . ?
N5 C44 C55 125.6(4) . . ?
C44 C45 H45 125.8 . . ?
C44 C45 C46 108.3(4) . . ?
C46 C45 H45 125.8 . . ?
N6 C46 C45 108.0(4) . . ?
N6 C46 C47 125.7(5) . . ?
C45 C46 C47 126.1(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
C52 C47 C46 123.6(5) . . ?
C48 C47 C46 118.9(5) . . ?
C48 C47 C52 117.3(5) . . ?
N2 C66 C65 116.4(4) . . ?
N2 C66 H66 103.8 . . ?
C65 C66 H66 103.8 . . ?
C61 C66 N2 109.9(5) . . ?
C61 C66 C65 117.0(5) . . ?
C61 C66 H66 103.8 . . ?
C60 C55 C44 117.9(5) . . ?
C56 C55 C44 122.6(5) . . ?
C56 C55 C60 119.4(5) . . ?
C30 B1 N4 111.0(3) . . ?
C30 B1 C29 114.7(3) . . ?
C10 B1 N4 94.6(3) . . ?
C10 B1 C30 113.7(3) . . ?
C10 B1 C29 113.4(4) . . ?
C29 B1 N4 107.4(3) . . ?
C55 C60 H60 118.9 . . ?
C59 C60 C55 122.3(6) . . ?
C59 C60 H60 118.9 . . ?
N1 C61 C62 115.7(4) . . ?
N1 C61 H61 104.3 . . ?
C62 C61 H61 104.3 . . ?
C66 C61 N1 110.7(5) . . ?
C66 C61 C62 115.8(5) . . ?
C66 C61 H61 104.3 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
B2 C54 H54A 109.5 . . ?
B2 C54 H54B 109.5 . . ?
B2 C54 H54C 109.5 . . ?
H53A C53 H53B 114(7) . . ?
B2 C53 H53A 115(5) . . ?
B2 C53 H53B 108(5) . . ?
C62 C63 H63A 108.6 . . ?
C62 C63 H63B 108.6 . . ?
H63A C63 H63B 107.5 . . ?
C64 C63 C62 114.8(6) . . ?
C64 C63 H63A 108.6 . . ?
C64 C63 H63B 108.6 . . ?
C23 C28 H28 119.5 . . ?
C23 C28 C27 121.0(5) . . ?
C27 C28 H28 119.5 . . ?
C47 C52 H52 118.8 . . ?
C51 C52 C47 122.3(6) . . ?
C51 C52 H52 118.8 . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.3(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.5(6) . . ?
C26 C27 H27 119.7 . . ?
C55 C56 H56 120.5 . . ?
C55 C56 C57 119.1(6) . . ?
C57 C56 H56 120.5 . . ?
C42 B2 N6 94.9(4) . . ?
C42 B2 C53 110.0(4) . . ?
C54 B2 N6 109.6(4) . . ?
C54 B2 C42 112.2(4) . . ?
C54 B2 C53 115.5(5) . . ?
C53 B2 N6 112.7(4) . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.7(7) . . ?
C49 C48 H48 119.6 . . ?
C65 C64 H64A 108.3 . . ?
C65 C64 H64B 108.3 . . ?
C63 C64 C65 116.0(5) . . ?
C63 C64 H64A 108.3 . . ?
C63 C64 H64B 108.3 . . ?
H64A C64 H64B 107.4 . . ?
C52 C51 H51 120.6 . . ?
C50 C51 C52 118.7(6) . . ?
C50 C51 H51 120.6 . . ?
C57 C58 H58 118.0 . . ?
C59 C58 H58 118.0 . . ?
C59 C58 C57 123.9(7) . . ?
C56 C57 H57 120.8 . . ?
C58 C57 C56 118.4(7) . . ?
C58 C57 H57 120.8 . . ?
C60 C59 H59 121.5 . . ?
C58 C59 C60 117.0(7) . . ?
C58 C59 H59 121.5 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.0(6) . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 121.2(6) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C51 C50 H50 119.9 . . ?
C51 C50 C49 120.2(6) . . ?
C49 C50 H50 119.9 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.5(7) . . ?
C50 C49 H49 119.8 . . ?
C70 C72B H72B 104.5 . . ?
C70 C72B C73B 123.0(8) . . ?
N8A C72B C70 130.1(6) . . ?
N8A C72B H72B 104.5 . . ?
N8A C72B C73B 87.0(11) . . ?
C73B C72B H72B 104.5 . . ?
H76A C76B H76B 109.5 . . ?
H76A C76B H76C 109.5 . . ?
H76B C76B H76C 109.5 . . ?
N8B C76B H76A 109.5 . . ?
N8B C76B H76B 109.5 . . ?
N8B C76B H76C 109.5 . . ?
H73A C73A H73B 108.2 . . ?
C74A C73A H73A 109.7 . . ?
C74A C73A H73B 109.7 . . ?
C74A C73A C72A 109.7(6) . . ?
C72A C73A H73A 109.7 . . ?
C72A C73A H73B 109.7 . . ?
C76B N8B C75A 110(2) . . ?
C76B N8B C72A 96(2) . . ?
C72A N8B C75A 103.9(5) . . ?
N8B C75A H75A 110.1 . . ?
N8B C75A H75B 110.1 . . ?
N8B C75A C74A 107.9(7) . . ?
H75A C75A H75B 108.4 . . ?
C74A C75A H75A 110.1 . . ?
C74A C75A H75B 110.1 . . ?
C73A C74A C75A 99.7(6) . . ?
C73A C74A H74A 111.8 . . ?
C73A C74A H74B 111.8 . . ?
C75A C74A H74A 111.8 . . ?
C75A C74A H74B 111.8 . . ?
H74A C74A H74B 109.6 . . ?
C72B N8A C75B 111.6(10) . . ?
C76A N8A C72B 109.2(7) . . ?
C76A N8A C75B 114.4(12) . . ?
N8A C75B H75C 112.0 . . ?
N8A C75B H75D 112.0 . . ?
N8A C75B C74B 98.9(11) . . ?
H75C C75B H75D 109.7 . . ?
C74B C75B H75C 112.0 . . ?
C74B C75B H75D 112.0 . . ?
C75B C74B H74C 114.8 . . ?
C75B C74B H74D 114.8 . . ?
C75B C74B C73B 83.3(14) . . ?
H74C C74B H74D 111.8 . . ?
C73B C74B H74C 114.8 . . ?
C73B C74B H74D 114.8 . . ?
C72B C73B H73C 112.3 . . ?
C72B C73B H73D 112.3 . . ?
C74B C73B C72B 97.3(8) . . ?
C74B C73B H73C 112.3 . . ?
C74B C73B H73D 112.3 . . ?
H73C C73B H73D 109.9 . . ?
C70 C72A C73A 117.4(4) . . ?
C70 C72A H72A 108.3 . . ?
C73A C72A H72A 108.3 . . ?
N8B C72A C70 110.5(4) . . ?
N8B C72A C73A 103.7(5) . . ?
N8B C72A H72A 108.3 . . ?
N8A C76A H76D 109.5 . . ?
N8A C76A H76E 109.5 . . ?
N8A C76A H76F 109.5 . . ?
H76D C76A H76E 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
N6 N5 C41 112.1(4) . . ?
C44 N5 N6 110.6(4) . . ?
C44 N5 C41 136.8(4) . . ?

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 C3 C2 18.2(6) . . . . ?
Zn1 O1 C3 C4 -163.0(3) . . . . ?
Zn1 O2 C37 C32 -31.7(6) . . . . ?
Zn1 O2 C37 C36 148.8(3) . . . . ?
Zn1 N7 C71 C70 179.9(3) . . . . ?
Zn1 N7 C67 C68 -177.4(3) . . . . ?
Zn1 N1 C1 C2 9.0(7) . . . . ?
Zn1 N1 C61 C62 -162.0(5) . . . . ?
Zn1 N1 C61 C66 -27.7(7) . . . . ?
Zn1 N2 C31 C32 5.0(6) . . . . ?
Zn1 N2 C66 C65 -177.1(4) . . . . ?
Zn1 N2 C66 C61 -41.0(7) . . . . ?
O1 C3 C4 C5 -175.9(4) . . . . ?
O2 C37 C32 C33 177.0(4) . . . . ?
O2 C37 C32 C31 -0.5(7) . . . . ?
O2 C37 C36 C35 -174.8(4) . . . . ?
N7 C71 C70 C69 -2.1(6) . . . . ?
N7 C71 C70 C72B 170.7(4) . . . . ?
N7 C71 C70 C72A 170.5(4) . . . . ?
N7 C67 C68 C69 -3.0(7) . . . . ?
N3 N4 C14 C23 -178.9(4) . . . . ?
N3 N4 C14 C15 0.4(5) . . . . ?
N3 N4 B1 C30 -122.7(4) . . . . ?
N3 N4 B1 C10 -5.1(4) . . . . ?
N3 N4 B1 C29 111.1(4) . . . . ?
N3 C16 C17 C22 -64.6(6) . . . . ?
N3 C16 C17 C18 121.0(5) . . . . ?
N3 C16 C15 C14 0.6(5) . . . . ?
N3 C11 C12 C13 -179.1(4) . . . . ?
N4 N3 C16 C17 176.6(4) . . . . ?
N4 N3 C16 C15 -0.4(5) . . . . ?
N4 N3 C11 C10 -4.3(4) . . . . ?
N4 N3 C11 C12 174.1(4) . . . . ?
N4 C14 C23 C28 -73.4(6) . . . . ?
N4 C14 C23 C24 106.8(6) . . . . ?
N4 C14 C15 C16 -0.6(5) . . . . ?
N2 C66 C61 N1 44.1(8) . . . . ?
N2 C66 C61 C62 178.4(5) . . . . ?
N6 C46 C47 C52 4.6(8) . . . . ?
N6 C46 C47 C48 179.9(6) . . . . ?
C33 C34 C38 C43 148.6(4) . . . . ?
C33 C34 C38 C39 -28.7(6) . . . . ?
C33 C34 C35 C36 -2.3(7) . . . . ?
C33 C32 C31 N2 -163.1(4) . . . . ?
C6 C8 C13 C12 178.3(4) . . . . ?
C6 C5 C4 C3 0.0(6) . . . . ?
C14 N4 B1 C30 67.0(6) . . . . ?
C14 N4 B1 C10 -175.4(5) . . . . ?
C14 N4 B1 C29 -59.2(6) . . . . ?
C14 C23 C28 C27 -178.4(5) . . . . ?
C14 C23 C24 C25 179.2(6) . . . . ?
C9 C8 C13 C12 -0.9(6) . . . . ?
C9 C10 C11 N3 179.2(3) . . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
C9 C10 B1 N4 -175.8(4) . . . . ?
C9 C10 B1 C30 -60.4(6) . . . . ?
C9 C10 B1 C29 73.0(5) . . . . ?
C2 C3 C4 C5 3.0(6) . . . . ?
C3 C2 C7 C6 2.8(6) . . . . ?
C3 C2 C1 N1 -9.3(7) . . . . ?
C8 C6 C7 C2 -175.8(4) . . . . ?
C8 C6 C5 C4 174.4(4) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C8 C9 C10 B1 177.7(4) . . . . ?
C8 C13 C12 C11 1.0(6) . . . . ?
C34 C33 C32 C37 -1.6(6) . . . . ?
C34 C33 C32 C31 176.1(4) . . . . ?
C34 C38 C39 C40 175.5(4) . . . . ?
C37 C32 C31 N2 14.5(7) . . . . ?
C37 C36 C35 C34 -2.9(8) . . . . ?
C71 N7 C67 C68 1.8(6) . . . . ?
C71 C70 C69 C68 0.8(7) . . . . ?
C71 C70 C72B N8A 123.1(10) . . . . ?
C71 C70 C72B C73B 5.3(13) . . . . ?
C71 C70 C72A C73A -45.6(8) . . . . ?
C71 C70 C72A N8B 73.1(6) . . . . ?
C7 C6 C8 C9 149.0(4) . . . . ?
C7 C6 C8 C13 -30.1(6) . . . . ?
C7 C6 C5 C4 -1.7(6) . . . . ?
C7 C2 C3 O1 174.5(4) . . . . ?
C7 C2 C3 C4 -4.3(6) . . . . ?
C7 C2 C1 N1 171.1(4) . . . . ?
C5 C6 C8 C9 -26.9(6) . . . . ?
C5 C6 C8 C13 153.9(4) . . . . ?
C5 C6 C7 C2 0.3(6) . . . . ?
C32 C33 C34 C38 -171.5(4) . . . . ?
C32 C33 C34 C35 4.5(6) . . . . ?
C32 C37 C36 C35 5.7(7) . . . . ?
C10 C9 C8 C6 -178.5(4) . . . . ?
C10 C9 C8 C13 0.7(6) . . . . ?
C10 C11 C12 C13 -0.9(6) . . . . ?
C43 C38 C39 C40 -1.9(6) . . . . ?
C43 C42 B2 N6 -179.2(4) . . . . ?
C43 C42 B2 C54 -65.7(7) . . . . ?
C43 C42 B2 C53 64.5(7) . . . . ?
C16 N3 N4 C14 0.0(4) . . . . ?
C16 N3 N4 B1 -173.5(3) . . . . ?
C16 N3 C11 C10 175.2(5) . . . . ?
C16 N3 C11 C12 -6.3(8) . . . . ?
C16 C17 C22 C21 -174.0(4) . . . . ?
C16 C17 C18 C19 174.5(4) . . . . ?
C38 C34 C35 C36 173.7(4) . . . . ?
C38 C43 C42 C41 -0.5(7) . . . . ?
C38 C43 C42 B2 179.6(4) . . . . ?
C38 C39 C40 C41 1.4(7) . . . . ?
C17 C16 C15 C14 -176.2(4) . . . . ?
C17 C22 C21 C20 -0.6(7) . . . . ?
C17 C18 C19 C20 -0.4(7) . . . . ?
C31 N2 C66 C65 11.2(9) . . . . ?
C31 N2 C66 C61 147.2(6) . . . . ?
C41 C42 B2 N6 0.9(5) . . . . ?
C41 C42 B2 C54 114.4(5) . . . . ?
C41 C42 B2 C53 -115.4(5) . . . . ?
C11 N3 N4 C14 179.7(3) . . . . ?
C11 N3 N4 B1 6.2(4) . . . . ?
C11 N3 C16 C17 -2.9(8) . . . . ?
C11 N3 C16 C15 -179.9(5) . . . . ?
C11 C10 B1 N4 2.5(4) . . . . ?
C11 C10 B1 C30 117.9(4) . . . . ?
C11 C10 B1 C29 -108.7(4) . . . . ?
C23 C14 C15 C16 178.7(4) . . . . ?
C23 C28 C27 C26 0.0(10) . . . . ?
C23 C24 C25 C26 -1.6(12) . . . . ?
C40 C41 C42 C43 0.0(7) . . . . ?
C40 C41 C42 B2 179.9(4) . . . . ?
C40 C41 N5 N6 -180.0(4) . . . . ?
C40 C41 N5 C44 8.5(9) . . . . ?
C15 C14 C23 C28 107.3(6) . . . . ?
C15 C14 C23 C24 -72.5(7) . . . . ?
C15 C16 C17 C22 111.7(5) . . . . ?
C15 C16 C17 C18 -62.7(6) . . . . ?
C42 C43 C38 C34 -176.0(4) . . . . ?
C42 C43 C38 C39 1.4(6) . . . . ?
C42 C41 C40 C39 -0.4(7) . . . . ?
C42 C41 N5 N6 1.4(5) . . . . ?
C42 C41 N5 C44 -170.0(5) . . . . ?
C70 C69 C68 C67 1.6(7) . . . . ?
C70 C72B N8A C75B -158.1(13) . . . . ?
C70 C72B N8A C76A -30.7(16) . . . . ?
C70 C72B C73B C74B -158.6(9) . . . . ?
C22 C17 C18 C19 0.1(7) . . . . ?
C22 C21 C20 C19 0.3(8) . . . . ?
C36 C37 C32 C33 -3.5(6) . . . . ?
C36 C37 C32 C31 179.0(4) . . . . ?
C69 C70 C72B N8A -64.3(11) . . . . ?
C69 C70 C72B C73B 177.9(11) . . . . ?
C69 C70 C72A C73A 126.9(6) . . . . ?
C69 C70 C72A N8B -114.5(6) . . . . ?
C67 N7 C71 C70 0.8(6) . . . . ?
C35 C34 C38 C43 -27.1(6) . . . . ?
C35 C34 C38 C39 155.6(4) . . . . ?
C18 C17 C22 C21 0.4(7) . . . . ?
C1 N1 C61 C62 26.4(9) . . . . ?
C1 N1 C61 C66 160.7(6) . . . . ?
C1 C2 C3 O1 -5.1(6) . . . . ?
C1 C2 C3 C4 176.2(4) . . . . ?
C1 C2 C7 C6 -177.6(4) . . . . ?
C21 C20 C19 C18 0.2(8) . . . . ?
C65 C66 C61 N1 179.9(5) . . . . ?
C65 C66 C61 C62 -45.8(9) . . . . ?
C62 C63 C64 C65 48.5(9) . . . . ?
C44 C45 C46 N6 -0.6(6) . . . . ?
C44 C45 C46 C47 174.2(5) . . . . ?
C44 C55 C60 C59 179.1(5) . . . . ?
C44 C55 C56 C57 -177.8(5) . . . . ?
C45 C44 C55 C60 -58.4(7) . . . . ?
C45 C44 C55 C56 117.8(6) . . . . ?
C45 C44 N5 N6 0.5(5) . . . . ?
C45 C44 N5 C41 172.1(5) . . . . ?
C45 C46 C47 C52 -169.3(5) . . . . ?
C45 C46 C47 C48 6.0(9) . . . . ?
C46 N6 B2 C42 170.3(6) . . . . ?
C46 N6 B2 C54 54.6(8) . . . . ?
C46 N6 B2 C53 -75.6(8) . . . . ?
C46 N6 N5 C41 -174.7(4) . . . . ?
C46 N6 N5 C44 -0.9(5) . . . . ?
C46 C47 C52 C51 171.5(5) . . . . ?
C46 C47 C48 C49 -172.8(8) . . . . ?
C47 C52 C51 C50 0.9(10) . . . . ?
C47 C48 C49 C50 1.3(16) . . . . ?
C66 N2 C31 C32 175.7(5) . . . . ?
C66 C65 C64 C63 -45.1(8) . . . . ?
C55 C44 C45 C46 -178.7(5) . . . . ?
C55 C44 N5 N6 179.3(5) . . . . ?
C55 C44 N5 C41 -9.1(9) . . . . ?
C55 C60 C59 C58 -2.2(9) . . . . ?
C55 C56 C57 C58 0.1(9) . . . . ?
B1 N4 C14 C23 -8.4(8) . . . . ?
B1 N4 C14 C15 171.0(5) . . . . ?
B1 C10 C11 N3 0.6(5) . . . . ?
B1 C10 C11 C12 -177.9(4) . . . . ?
C60 C55 C56 C57 -1.7(8) . . . . ?
C61 N1 C1 C2 179.5(5) . . . . ?
C61 C62 C63 C64 -46.4(9) . . . . ?
C63 C62 C61 N1 176.8(6) . . . . ?
C63 C62 C61 C66 44.9(9) . . . . ?
C28 C23 C24 C25 -0.6(10) . . . . ?
C52 C47 C48 C49 2.8(12) . . . . ?
C52 C51 C50 C49 3.4(12) . . . . ?
C27 C26 C25 C24 3.0(11) . . . . ?
C56 C55 C60 C59 2.8(8) . . . . ?
B2 N6 C46 C45 -169.7(5) . . . . ?
B2 N6 C46 C47 15.5(9) . . . . ?
B2 N6 N5 C41 -0.8(5) . . . . ?
B2 N6 N5 C44 173.0(4) . . . . ?
C48 C47 C52 C51 -4.0(9) . . . . ?
C64 C65 C66 N2 176.5(5) . . . . ?
C64 C65 C66 C61 43.6(8) . . . . ?
C51 C50 C49 C48 -4.6(16) . . . . ?
C57 C58 C59 C60 0.5(11) . . . . ?
C59 C58 C57 C56 0.5(11) . . . . ?
C24 C23 C28 C27 1.4(9) . . . . ?
C25 C26 C27 C28 -2.2(10) . . . . ?
C72B C70 C69 C68 -172.2(4) . . . . ?
C72B N8A C75B C74B -18.5(19) . . . . ?
C76B N8B C75A C74A 142(2) . . . . ?
C76B N8B C72A C70 87(2) . . . . ?
C76B N8B C72A C73A -146(2) . . . . ?
N8B C75A C74A C73A -27.7(12) . . . . ?
C75A N8B C72A C70 -161.0(6) . . . . ?
C75A N8B C72A C73A -34.4(8) . . . . ?
C74A C73A C72A C70 139.8(9) . . . . ?
C74A C73A C72A N8B 17.6(10) . . . . ?
N8A C72B C73B C74B 64.1(12) . . . . ?
N8A C75B C74B C73B 52.6(15) . . . . ?
C75B C74B C73B C72B -75.8(14) . . . . ?
C73B C72B N8A C75B -26.1(14) . . . . ?
C73B C72B N8A C76A 101.3(12) . . . . ?
C72A C70 C69 C68 -172.1(4) . . . . ?
C72A C73A C74A C75A 5.9(12) . . . . ?
C72A N8B C75A C74A 40.6(10) . . . . ?
C76A N8A C75B C74B -143.1(13) . . . . ?
N5 N6 C46 C45 0.9(5) . . . . ?
N5 N6 C46 C47 -174.0(5) . . . . ?
N5 N6 B2 C42 0.0(4) . . . . ?
N5 N6 B2 C54 -115.7(4) . . . . ?
N5 N6 B2 C53 114.1(5) . . . . ?
N5 C41 C40 C39 -178.8(4) . . . . ?
N5 C41 C42 C43 178.6(4) . . . . ?
N5 C41 C42 B2 -1.5(5) . . . . ?
N5 C44 C45 C46 0.0(5) . . . . ?
N5 C44 C55 C60 123.1(5) . . . . ?
N5 C44 C55 C56 -60.7(7) . . . . ?

_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
;
