# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mr_1
_database_code_depnum_ccdc_archive 'CCDC 2033102'
loop_
_audit_author_name
_audit_author_address
'Arpan Das'
;Senior Research Fellow, Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2021-03-31 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_audit_creation_date             2021-03-23
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.03.16 svn.rd6aaa9fc for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H66 Cl4 N2 Zn2, 1.5[C7H8]'
_chemical_formula_sum            'C54.50 H78 Cl4 N2 Zn2'
_chemical_formula_weight         1033.72
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.6552(7)
_cell_length_b                   17.3124(13)
_cell_length_c                   15.8733(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.979(7)
_cell_angle_gamma                90
_cell_volume                     2613.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3654
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      25.0730
_cell_measurement_theta_min      2.0940
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.654
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14705
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         1.755
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00  121.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       26.7184  178.0000  -60.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega  -29.00  108.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       26.7184   38.0000    0.0000 137

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00  121.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       26.7184  178.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega  -11.00   14.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       26.7184   57.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega  -11.00  103.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       26.7184   57.0000  120.0000 114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_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                3421
_reflns_number_total             4614
_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, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4614
_refine_ls_number_restraints     274
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.033
_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)+(0.0679P)²+0.0802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1447
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(1)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(1)
 Sof(C2B)=Sof(C3B)=Sof(H3B)=Sof(H4BC)=Sof(H4BD)=Sof(H7BC)=Sof(H7BD)=Sof(C8B)=
 Sof(H8BA)=Sof(H8BB)=Sof(C10B)=Sof(H10A)=Sof(H10B)=Sof(H10C)=1-FVAR(2)
 Sof(H4AA)=Sof(H4AB)=Sof(H7AA)=Sof(H7AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C2A)=
 Sof(C8A)=Sof(H8A)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C3B(H3B), C17(H17), C20(H20), C8A(H8A)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4BC,H4BD), C4(H4AA,H4AB), C7(H7BC,H7BD), C7(H7AA,H7AB), C8B(H8BA,H8BB),
 C3A(H3AA,H3AB)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15)
4.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C10B(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C10A(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.97409(4) 0.04844(2) 0.90560(3) 0.04624(18) Uani 1 1 d . . . . .
Cl1 Cl 0.86374(9) 0.04358(5) 1.03075(6) 0.0538(3) Uani 1 1 d . . . . .
Cl2 Cl 0.83636(10) -0.00748(6) 0.79382(6) 0.0666(3) Uani 1 1 d . . . . .
N1 N 1.1407(3) 0.18297(14) 0.85529(17) 0.0406(6) Uani 1 1 d . . . . .
C1 C 1.0198(3) 0.15820(19) 0.8712(2) 0.0449(7) Uani 1 1 d . . . . .
C2B C 0.9011(17) 0.2154(9) 0.8400(10) 0.0545(17) Uani 0.44(2) 1 d . . P A 2
C3B C 0.9349(19) 0.2876(9) 0.8907(12) 0.063(2) Uani 0.44(2) 1 d . . P A 2
H3B H 0.867847 0.327853 0.867278 0.076 Uiso 0.44(2) 1 calc R U P A 2
C4 C 1.1009(4) 0.3187(2) 0.8864(3) 0.0655(10) Uani 1 1 d . . . . .
H4BC H 1.100288 0.371976 0.867299 0.079 Uiso 0.44(2) 1 calc R U P A 2
H4BD H 1.161055 0.314449 0.941826 0.079 Uiso 0.44(2) 1 calc R U P A 2
H4AA H 1.178825 0.326757 0.933008 0.079 Uiso 0.56(2) 1 calc R U P A 1
H4AB H 1.078328 0.368344 0.859020 0.079 Uiso 0.56(2) 1 calc R U P A 1
C5 C 1.1496(4) 0.26468(19) 0.8216(2) 0.0498(7) Uani 1 1 d . . . . .
C6 C 1.2955(4) 0.2854(2) 0.8077(2) 0.0548(9) Uani 1 1 d . . . . .
H6A H 1.358214 0.286300 0.861670 0.082 Uiso 1 1 calc R U . . .
H6B H 1.293936 0.335425 0.781407 0.082 Uiso 1 1 calc R U . . .
H6C H 1.327433 0.247685 0.771017 0.082 Uiso 1 1 calc R U . . .
C7 C 1.0404(4) 0.2678(2) 0.7402(3) 0.0611(9) Uani 1 1 d . . . . .
H7BC H 1.028028 0.321490 0.723005 0.073 Uiso 0.44(2) 1 calc R U P A 2
H7BD H 1.078628 0.241087 0.695670 0.073 Uiso 0.44(2) 1 calc R U P A 2
H7AA H 1.056672 0.227310 0.700863 0.073 Uiso 0.56(2) 1 calc R U P A 1
H7AB H 1.042700 0.317411 0.712046 0.073 Uiso 0.56(2) 1 calc R U P A 1
C8B C 0.8981(15) 0.2347(10) 0.7433(11) 0.058(2) Uani 0.44(2) 1 d . . P A 2
H8BA H 0.882091 0.188368 0.708499 0.069 Uiso 0.44(2) 1 calc R U P A 2
H8BB H 0.824811 0.271845 0.722938 0.069 Uiso 0.44(2) 1 calc R U P A 2
C9 C 0.8100(9) 0.2030(6) 0.7071(6) 0.090(3) Uani 0.568(8) 1 d . . P A 1
H9A H 0.792575 0.228156 0.652457 0.135 Uiso 0.568(8) 1 calc R U P A 1
H9B H 0.722013 0.190909 0.724497 0.135 Uiso 0.568(8) 1 calc R U P A 1
H9C H 0.861756 0.156174 0.703024 0.135 Uiso 0.568(8) 1 calc R U P A 1
C10B C 0.7564(15) 0.1804(10) 0.8498(13) 0.067(3) Uani 0.44(2) 1 d . . P A 2
H10A H 0.737717 0.135695 0.813816 0.101 Uiso 0.44(2) 1 calc R U P A 2
H10B H 0.683843 0.218086 0.833384 0.101 Uiso 0.44(2) 1 calc R U P A 2
H10C H 0.758234 0.165711 0.908343 0.101 Uiso 0.44(2) 1 calc R U P A 2
C11 C 1.2649(3) 0.13227(17) 0.8652(2) 0.0392(6) Uani 1 1 d . . . . .
C12 C 1.3653(3) 0.13943(19) 0.9398(2) 0.0448(7) Uani 1 1 d . . . . .
C13 C 1.4847(4) 0.0934(2) 0.9470(3) 0.0591(9) Uani 1 1 d . . . . .
H13 H 1.551691 0.095234 0.996676 0.071 Uiso 1 1 calc R U . . .
C14 C 1.5048(4) 0.0453(2) 0.8813(3) 0.0667(10) Uani 1 1 d . . . . .
H14 H 1.586458 0.015875 0.886298 0.080 Uiso 1 1 calc R U . . .
C15 C 1.4057(4) 0.0402(2) 0.8085(3) 0.0605(9) Uani 1 1 d . . . . .
H15 H 1.421614 0.006967 0.765101 0.073 Uiso 1 1 calc R U . . .
C16 C 1.2818(3) 0.08316(19) 0.7972(2) 0.0474(7) Uani 1 1 d . . . . .
C17 C 1.1764(4) 0.0740(2) 0.7154(3) 0.0618(9) Uani 1 1 d . . . . .
H17 H 1.089719 0.101022 0.721924 0.074 Uiso 1 1 calc R U . . .
C18 C 1.2317(5) 0.1086(3) 0.6389(3) 0.0856(14) Uani 1 1 d . . . . .
H18A H 1.238700 0.163668 0.645278 0.128 Uiso 1 1 calc R U . . .
H18B H 1.168307 0.096254 0.587168 0.128 Uiso 1 1 calc R U . . .
H18C H 1.322913 0.087541 0.636407 0.128 Uiso 1 1 calc R U . . .
C19 C 1.1417(5) -0.0113(2) 0.6965(3) 0.0838(14) Uani 1 1 d . . . . .
H19A H 1.222288 -0.036814 0.681451 0.126 Uiso 1 1 calc R U . . .
H19B H 1.064186 -0.015149 0.649792 0.126 Uiso 1 1 calc R U . . .
H19C H 1.116945 -0.035317 0.746299 0.126 Uiso 1 1 calc R U . . .
C20 C 1.3481(4) 0.1924(2) 1.0127(2) 0.0535(8) Uani 1 1 d . . . . .
H20 H 1.283078 0.233301 0.988300 0.064 Uiso 1 1 calc R U . . .
C21 C 1.2783(6) 0.1509(3) 1.0779(3) 0.0936(16) Uani 1 1 d . . . . .
H21A H 1.193673 0.126445 1.049601 0.140 Uiso 1 1 calc R U . . .
H21B H 1.255777 0.187341 1.119064 0.140 Uiso 1 1 calc R U . . .
H21C H 1.341191 0.112453 1.106517 0.140 Uiso 1 1 calc R U . . .
C22 C 1.4816(5) 0.2321(4) 1.0541(4) 0.115(2) Uani 1 1 d . . . . .
H22A H 1.542527 0.195370 1.087319 0.172 Uiso 1 1 calc R U . . .
H22B H 1.459377 0.272768 1.090666 0.172 Uiso 1 1 calc R U . . .
H22C H 1.528021 0.253531 1.010594 0.172 Uiso 1 1 calc R U . . .
C23 C 0.9307(12) 0.2778(7) 0.9879(7) 0.086(3) Uani 0.432(8) 1 d . . P A 2
H23A H 0.836171 0.266870 0.995512 0.130 Uiso 0.432(8) 1 calc R U P A 2
H23B H 0.962230 0.324668 1.017583 0.130 Uiso 0.432(8) 1 calc R U P A 2
H23C H 0.991138 0.235997 1.010576 0.130 Uiso 0.432(8) 1 calc R U P A 2
C3A C 0.9813(14) 0.2933(6) 0.9219(10) 0.061(2) Uani 0.56(2) 1 d . . P A 1
H3AA H 0.914360 0.335109 0.921582 0.073 Uiso 0.56(2) 1 calc R U P A 1
H3AB H 1.010691 0.276053 0.980444 0.073 Uiso 0.56(2) 1 calc R U P A 1
C2A C 0.9130(14) 0.2248(8) 0.8644(8) 0.0569(16) Uani 0.56(2) 1 d . . P A 1
C8A C 0.8935(11) 0.2554(9) 0.7718(9) 0.063(2) Uani 0.56(2) 1 d . . P A 1
H8A H 0.845092 0.305297 0.769696 0.076 Uiso 0.56(2) 1 calc R U P A 1
C10A C 0.7725(14) 0.2010(8) 0.8886(12) 0.074(3) Uani 0.56(2) 1 d . . P A 1
H10D H 0.738458 0.155164 0.857660 0.111 Uiso 0.56(2) 1 calc R U P A 1
H10E H 0.705451 0.241922 0.874414 0.111 Uiso 0.56(2) 1 calc R U P A 1
H10F H 0.785259 0.190869 0.948914 0.111 Uiso 0.56(2) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl1 2.3371(10) 3_757 y
Zn1 Cl1 2.4128(10) . y
Zn1 Cl2 2.2442(11) . y
Zn1 C1 2.046(3) . y
N1 C1 1.309(4) . ?
N1 C5 1.520(4) . ?
N1 C11 1.472(4) . ?
C1 C2B 1.530(17) . ?
C1 C2A 1.537(13) . ?
C2B C3B 1.491(17) . ?
C2B C8B 1.567(15) . ?
C2B C10B 1.556(18) . ?
C3B C4 1.704(16) . ?
C3B C23 1.56(2) . ?
C4 C5 1.523(5) . ?
C4 C3A 1.439(10) . ?
C5 C6 1.507(5) . ?
C5 C7 1.520(5) . ?
C7 C8B 1.497(14) . ?
C7 C8A 1.599(11) . ?
C9 C8A 1.497(19) . ?
C11 C12 1.400(5) . ?
C11 C16 1.405(4) . ?
C12 C13 1.390(5) . ?
C12 C20 1.509(5) . ?
C13 C14 1.375(6) . ?
C14 C15 1.369(6) . ?
C15 C16 1.394(5) . ?
C16 C17 1.513(5) . ?
C17 C18 1.530(5) . ?
C17 C19 1.532(5) . ?
C20 C21 1.511(5) . ?
C20 C22 1.508(6) . ?
C3A C2A 1.571(13) . ?
C2A C8A 1.543(12) . ?
C2A C10A 1.530(14) . ?

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
Cl1 Zn1 Cl1 88.78(3) 3_757 . y
Cl2 Zn1 Cl1 110.50(4) . . y
Cl2 Zn1 Cl1 107.98(4) . 3_757 y
C1 Zn1 Cl1 126.09(10) . 3_757 y
C1 Zn1 Cl1 113.50(9) . . y
C1 Zn1 Cl2 108.36(10) . . y
Zn1 Cl1 Zn1 91.22(3) 3_757 . ?
C1 N1 C5 118.6(3) . . ?
C1 N1 C11 121.4(3) . . ?
C11 N1 C5 119.8(2) . . ?
N1 C1 Zn1 126.6(2) . . ?
N1 C1 C2B 111.6(6) . . ?
N1 C1 C2A 110.5(5) . . ?
C2B C1 Zn1 120.2(6) . . ?
C2A C1 Zn1 122.8(5) . . ?
C1 C2B C8B 109.9(9) . . ?
C1 C2B C10B 110.5(11) . . ?
C3B C2B C1 106.6(11) . . ?
C3B C2B C8B 108.4(11) . . ?
C3B C2B C10B 112.9(10) . . ?
C10B C2B C8B 108.5(11) . . ?
C2B C3B C4 111.3(9) . . ?
C2B C3B C23 113.7(11) . . ?
C23 C3B C4 105.1(13) . . ?
C5 C4 C3B 103.6(6) . . ?
C3A C4 C5 116.0(6) . . ?
N1 C5 C4 106.9(3) . . ?
N1 C5 C7 105.0(3) . . ?
C6 C5 N1 112.6(3) . . ?
C6 C5 C4 111.0(3) . . ?
C6 C5 C7 113.3(3) . . ?
C7 C5 C4 107.6(3) . . ?
C5 C7 C8A 104.5(6) . . ?
C8B C7 C5 117.6(6) . . ?
C7 C8B C2B 104.6(10) . . ?
C12 C11 N1 118.0(3) . . ?
C12 C11 C16 123.2(3) . . ?
C16 C11 N1 118.7(3) . . ?
C11 C12 C20 123.4(3) . . ?
C13 C12 C11 117.5(3) . . ?
C13 C12 C20 119.1(3) . . ?
C14 C13 C12 120.6(4) . . ?
C15 C14 C13 120.6(4) . . ?
C14 C15 C16 122.2(4) . . ?
C11 C16 C17 124.9(3) . . ?
C15 C16 C11 115.8(3) . . ?
C15 C16 C17 119.3(3) . . ?
C16 C17 C18 111.4(3) . . ?
C16 C17 C19 111.2(4) . . ?
C18 C17 C19 108.4(3) . . ?
C12 C20 C21 110.9(3) . . ?
C22 C20 C12 114.3(3) . . ?
C22 C20 C21 111.6(4) . . ?
C4 C3A C2A 106.7(7) . . ?
C1 C2A C3A 108.5(8) . . ?
C1 C2A C8A 107.1(7) . . ?
C8A C2A C3A 105.3(8) . . ?
C10A C2A C1 113.2(9) . . ?
C10A C2A C3A 111.0(7) . . ?
C10A C2A C8A 111.4(9) . . ?
C9 C8A C7 105.6(10) . . ?
C9 C8A C2A 114.0(9) . . ?
C2A C8A C7 112.1(8) . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 142 electrons were 
found in a volume of 574Å³ in 1 void per unit cell. 
This is consistent with the presence of 1.5[C7H8] per Formula Unit 
which account for 150 electrons per unit cell.
;
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 -0.253 0.000 0.500 287.3 71.0 '1.5 toluene'
2 -0.048 0.500 0.000 287.3 71.0 '1.5 toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_znred
_database_code_depnum_ccdc_archive 'CCDC 2033103'
loop_
_audit_author_name
_audit_author_address
'Arpan Das'
;Senior Research Fellow, Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2021-04-20 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_audit_creation_date             2021-04-08
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.03.28 svn.r09e0451e for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C44 H66 N2 Zn)'
_chemical_formula_sum            'C88 H132 N4 Zn2'
_chemical_formula_weight         1376.71
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   9.8500(4)
_cell_length_b                   12.5419(5)
_cell_length_c                   16.7728(6)
_cell_angle_alpha                79.912(3)
_cell_angle_beta                 85.521(3)
_cell_angle_gamma                70.669(4)
_cell_volume                     1924.58(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6719
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      66.1570
_cell_measurement_theta_min      2.6460
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18938
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.234
_diffrn_reflns_theta_max         66.234
_diffrn_reflns_theta_min         2.676
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -12.00  102.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0811   57.0000  -30.0000 114

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00  102.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0811   57.0000 -150.0000 114

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   81.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0811  -99.0000    0.0000 80

#__ type_ start__ end____ width___ exp.time_
  4 omega  -12.00  102.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0811   57.0000  120.0000 114

#__ type_ start__ end____ width___ exp.time_
  5 omega   57.00  120.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0811  178.0000  120.0000 63

#__ type_ start__ end____ width___ exp.time_
  6 omega   57.00  120.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0811  178.0000   30.0000 63

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00  144.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       67.0406   61.0000   30.0000 114

#__ type_ start__ end____ width___ exp.time_
  8 omega   12.00  116.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       67.0406 -111.0000   60.0000 104

#__ type_ start__ end____ width___ exp.time_
  9 omega  -10.00  104.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       67.0406  -61.0000   60.0000 114

#__ type_ start__ end____ width___ exp.time_
 10 omega   20.00  147.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       67.0406   45.0000    0.0000 127

#__ type_ start__ end____ width___ exp.time_
 11 omega  100.00  152.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       67.0406  111.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
 12 omega   -4.00  108.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       67.0406  -94.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
 13 omega   30.00  144.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       67.0406   61.0000  -90.0000 114

#__ type_ start__ end____ width___ exp.time_
 14 omega   30.00  144.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       67.0406   62.0000   85.0000 114

#__ type_ start__ end____ width___ exp.time_
 15 omega   20.00  147.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       67.0406   45.0000  150.0000 127

#__ type_ start__ end____ width___ exp.time_
 16 omega   21.00  113.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
 17 omega   69.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   54.0000 -120.0000 109

#__ type_ start__ end____ width___ exp.time_
 18 omega   65.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 113

#__ type_ start__ end____ width___ exp.time_
 19 omega   25.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000 -120.0000 153

#__ type_ start__ end____ width___ exp.time_
 20 omega  101.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000   30.0000 77

#__ type_ start__ end____ width___ exp.time_
 21 omega  101.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000 -150.0000 77

#__ type_ start__ end____ width___ exp.time_
 22 omega  101.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000 -120.0000 77

#__ type_ start__ end____ width___ exp.time_
 23 omega   36.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   32.0000    0.0000 142

#__ type_ start__ end____ width___ exp.time_
 24 omega  101.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000  120.0000 77

#__ type_ start__ end____ width___ exp.time_
 25 omega   29.00  110.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -65.0000   90.0000 81

#__ type_ start__ end____ width___ exp.time_
 26 omega  115.00  177.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000  -60.0000 62

#__ type_ start__ end____ width___ exp.time_
 27 omega   52.00   77.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   34.0000 -150.3556 25

#__ type_ start__ end____ width___ exp.time_
 28 omega   65.00  131.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 66

#__ type_ start__ end____ width___ exp.time_
 29 omega  144.00  177.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
 30 omega   83.00  157.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -89.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
 31 omega   80.00  112.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
 32 omega   91.00  117.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -89.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega   32.00   71.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
 34 omega   60.00  113.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
 35 omega   85.00  111.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 36 omega   43.00   73.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -89.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
 37 omega  115.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   65.0000  -30.0000 63

#__ type_ start__ end____ width___ exp.time_
 38 omega   89.00  116.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   34.0000 -150.3556 27

#__ type_ start__ end____ width___ exp.time_
 39 omega  140.00  177.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   34.0000 -150.3556 37

#__ type_ start__ end____ width___ exp.time_
 40 omega   73.00  109.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   65.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
 41 omega   38.00  147.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   32.0000  -60.0000 109

#__ type_ start__ end____ width___ exp.time_
 42 omega  102.00  142.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
 43 omega  125.00  152.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   75.0000 -110.9300 27

#__ type_ start__ end____ width___ exp.time_
 44 omega   79.00  144.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -65.0000  -90.0000 65

#__ type_ start__ end____ width___ exp.time_
 45 omega   65.00  141.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 76

#__ type_ start__ end____ width___ exp.time_
 46 omega   37.00  158.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000 -125.8952 121
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5756
_reflns_number_total             6704
_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, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00060(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         6704
_refine_ls_number_restraints     634
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+1.1540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1085
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3A(0.037) H3B(0.037) H4A(0.032) H4B(0.032) H6A(0.027) H6B(0.027)
 H7(0.031) H11D(0.043) H11E(0.043) H11F(0.043) H11A(0.043) H11B(0.043)
 H11C(0.043) H15(0.041) H16(0.043) H17(0.039) H19(0.039) H20A(0.07) H20B(0.07)
 H20C(0.07) H21A(0.071) H21B(0.071) H21C(0.071) H22(0.038) H23A(0.068)
 H23B(0.068) H23C(0.068) H24A(0.062) H24B(0.062) H24C(0.062) H9A(0.044)
 H9B(0.044) H9C(0.044) H29A(0.028) H29B(0.028) H31A(0.047) H31B(0.047)
 H31C(0.047) H32A(0.031) H32B(0.031) H41(0.039) H42(0.042) H43(0.039)
 H45(0.042) H46A(0.075) H46B(0.075) H46C(0.075) H47A(0.069) H47B(0.069)
 H47C(0.069) H48A(0.07) H48B(0.07) H48C(0.07) H49(0.043) H50A(0.072)
 H50B(0.072) H50C(0.072) H28(0.031) H34A(0.035) H34B(0.035) H37A(0.046)
 H37B(0.046) H37C(0.046) H29C(0.04) H29D(0.04) H31D(0.049) H31E(0.049)
 H31F(0.049) H32C(0.04) H32D(0.04) H28A(0.043) H28B(0.043) H34C(0.044)
 H37D(0.049) H37E(0.049) H37F(0.049) H10A(0.08) H10B(0.08) H10C(0.08)
 H27A(0.054) H27B(0.054) H27C(0.054) H3AA(0.028) H4AA(0.026) H4AB(0.026)
 H6AA(0.026) H6AB(0.026) H7AA(0.033) H7AB(0.033) H9AA(0.041) H9AB(0.041)
 H9AC(0.041) H12A(0.055) H12B(0.055) H12C(0.055) H8A(0.049) H8B(0.049)
 H8C(0.049)
 Fixed X: Zn1(0) H3A(0.392248) H3B(0.220905) H4A(0.232436) H4B(0.404323)
 H6A(0.433779) H6B(0.521046) H7(0.507784) H11D(0.278653) H11E(0.395378)
 H11F(0.227548) H11A(0.308383) H11B(0.385443) H11C(0.213543) H15(-0.080792)
 H16(-0.261677) H17(-0.250908) H19(0.021296) H20A(-0.285376) H20B(-0.195809)
 H20C(-0.204347) H21A(0.032372) H21B(-0.03938) H21C(-0.138585) H22(0.236304)
 H23A(0.148652) H23B(0.302481) H23C(0.257733) H24A(0.064637) H24B(0.17545)
 H24C(0.018868) H9A(0.192904) H9B(0.362003) H9C(0.251956) Zn2(0.5)
 H29A(0.582119) H29B(0.435628) H31A(0.407539) H31B(0.548832) H31C(0.539579)
 H32A(0.783042) H32B(0.771747) H41(0.454199) H42(0.205127) H43(0.092602)
 H45(0.268441) H46A(0.189777) H46B(0.072018) H46C(0.047041) H47A(0.007392)
 H47B(0.049385) H47C(0.134288) H48A(0.681605) H48B(0.684329) H48C(0.822265)
 H49(0.701448) H50A(0.809324) H50B(0.669609) H50C(0.66296) H28(0.683644)
 H34A(0.847824) H34B(0.872304) H37A(0.798961) H37B(0.788431) H37C(0.654853)
 H29C(0.382879) H29D(0.530558) H31D(0.403502) H31E(0.534835) H31F(0.55641)
 H32C(0.763131) H32D(0.751897) H28A(0.564015) H28B(0.428017) H34C(0.793504)
 H37D(0.704453) H37E(0.716678) H37F(0.564902) H10A(0.848047) H10B(0.962665)
 H10C(0.908509) H27A(0.532245) H27B(0.454987) H27C(0.411018) H3AA(0.435351)
 H4AA(0.259242) H4AB(0.429212) H6AA(0.521123) H6AB(0.410325) H7AA(0.40081)
 H7AB(0.515116) H9AA(0.206088) H9AB(0.378074) H9AC(0.296053) H12A(0.42758)
 H12B(0.508743) H12C(0.336641) H8A(0.260235) H8B(0.233317) H8C(0.134095)
 Fixed Y: Zn1(1) H3A(0.903477) H3B(0.943277) H4A(0.763714) H4B(0.723958)
 H6A(0.668807) H6B(0.672636) H7(0.849001) H11D(0.551817) H11E(0.540582)
 H11F(0.595851) H11A(0.549315) H11B(0.547195) H11C(0.588835) H15(0.608761)
 H16(0.635165) H17(0.725808) H19(0.845865) H20A(0.899915) H20B(0.963577)
 H20C(0.976328) H21A(0.669516) H21B(0.777553) H21C(0.71657) H22(0.690538)
 H23A(0.510889) H23B(0.527154) H23C(0.492964) H24A(0.816804) H24B(0.720998)
 H24C(0.71329) H9A(1.091995) H9B(1.055489) H9C(1.062173) Zn2(0.5) H29A(0.80204)
 H29B(0.785724) H31A(0.93596) H31B(0.958503) H31C(0.926074) H32A(0.782749)
 H32B(0.769191) H41(0.83453) H42(0.896867) H43(0.873299) H45(0.761139)
 H46A(0.624806) H46B(0.691235) H46C(0.723084) H47A(0.925058) H47B(0.893254)
 H47C(0.960652) H48A(0.862367) H48B(0.891056) H48C(0.801492) H49(0.698217)
 H50A(0.612291) H50B(0.576504) H50C(0.672277) H28(0.615934) H34A(0.581013)
 H34B(0.594728) H37A(0.405353) H37B(0.420491) H37C(0.407706) H29C(0.806306)
 H29D(0.799673) H31D(0.940255) H31E(0.953188) H31F(0.920972) H32C(0.738678)
 H32D(0.773315) H28A(0.617403) H28B(0.620552) H34C(0.596737) H37D(0.394727)
 H37E(0.419024) H37F(0.423692) H10A(0.531735) H10B(0.556999) H10C(0.449855)
 H27A(0.500707) H27B(0.621697) H27C(0.598155) H3AA(0.900521) H4AA(0.78515)
 H4AB(0.734511) H6AA(0.659896) H6AB(0.655707) H7AA(0.829338) H7AB(0.832134)
 H9AA(1.087952) H9AB(1.050301) H9AC(1.03239) H12A(0.932535) H12B(0.798772)
 H12C(0.847567) H8A(0.979387) H8B(1.065312) H8C(0.986155)
 Fixed Z: Zn1(0.5) H3A(0.301127) H3B(0.293667) H4A(0.293924) H4B(0.300697)
 H6A(0.513691) H6B(0.428999) H7(0.430933) H11D(0.470103) H11E(0.397443)
 H11F(0.378449) H11A(0.47286) H11B(0.38528) H11C(0.39318) H15(0.638393)
 H16(0.549832) H17(0.417217) H19(0.331284) H20A(0.331409) H20B(0.268288)
 H20C(0.361987) H21A(0.290474) H21B(0.223281) H21C(0.280855) H22(0.592362)
 H23A(0.688118) H23B(0.691251) H23C(0.612007) H24A(0.666734) H24B(0.727853)
 H24C(0.717853) H9A(0.375294) H9B(0.389652) H9C(0.46547) Zn2(1) H29A(0.724103)
 H29B(0.764387) H31A(0.854764) H31B(0.812204) H31C(0.90864) H32A(0.804993)
 H32B(0.901989) H41(1.155833) H42(1.150744) H43(1.041685) H45(0.864804)
 H46A(0.953882) H46B(0.886248) H46C(0.975751) H47A(0.911101) H47B(0.822109)
 H47C(0.860141) H48A(1.110369) H48B(1.013572) H48C(1.059932) H49(1.006847)
 H50A(1.133117) H50B(1.126189) H50C(1.179483) H28(0.726961) H34A(0.9122)
 H34B(0.815779) H37A(0.902587) H37B(0.806294) H37C(0.863317) H29C(0.764574)
 H29D(0.714816) H31D(0.855273) H31E(0.7963) H31F(0.892132) H32C(0.879241)
 H32D(0.782786) H28A(0.713161) H28B(0.77286) H34C(0.765591) H37D(0.881941)
 H37E(0.785195) H37F(0.828869) H10A(0.934547) H10B(0.867267) H10C(0.867688)
 H27A(0.747251) H27B(0.693366) H27C(0.787078) H3AA(0.338647) H4AA(0.302659)
 H4AB(0.316787) H6AA(0.45903) H6AB(0.533676) H7AA(0.551726) H7AB(0.478365)
 H9AA(0.432752) H9AB(0.428743) H9AC(0.51368) H12A(0.547071) H12B(0.57406)
 H12C(0.5766) H8A(0.238393) H8B(0.302524) H8C(0.305442)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.000000 1.000000 0.500000 0.02996(14) Uani 1 2 d S . P A .
N1 N 0.1675(2) 0.77958(15) 0.45320(12) 0.0213(4) Uani 1 1 d D . . . .
C1 C 0.1558(3) 0.8912(2) 0.45693(17) 0.0276(5) Uani 1 1 d . . . . .
C2B C 0.2852(5) 0.9182(4) 0.4128(3) 0.0233(9) Uani 0.659(7) 1 d . . P A 1
C3 C 0.3033(6) 0.8909(4) 0.3263(3) 0.0304(11) Uani 0.659(7) 1 d D . P A 1
H3A H 0.392248 0.903477 0.301127 0.037 Uiso 0.659(7) 1 calc R U P A 1
H3B H 0.220905 0.943277 0.293667 0.037 Uiso 0.659(7) 1 calc R U P A 1
C4 C 0.3119(8) 0.7656(5) 0.3257(4) 0.0268(11) Uani 0.659(7) 1 d D . P A 1
H4A H 0.232436 0.763714 0.293924 0.032 Uiso 0.659(7) 1 calc R U P A 1
H4B H 0.404323 0.723958 0.300697 0.032 Uiso 0.659(7) 1 calc R U P A 1
C5 C 0.3003(7) 0.7088(5) 0.4140(5) 0.0241(9) Uani 0.659(7) 1 d D . P A 1
C6 C 0.4312(8) 0.7109(5) 0.4578(4) 0.0227(11) Uani 0.659(7) 1 d D . P A 1
H6A H 0.433779 0.668807 0.513691 0.027 Uiso 0.659(7) 1 calc R U P A 1
H6B H 0.521046 0.672636 0.428999 0.027 Uiso 0.659(7) 1 calc R U P A 1
C7 C 0.4210(6) 0.8356(4) 0.4602(3) 0.0258(9) Uani 0.659(7) 1 d D . P A 1
H7 H 0.507784 0.849001 0.430933 0.031 Uiso 0.659(7) 1 calc R U P A 1
C11 C 0.3021(3) 0.5880(2) 0.41655(16) 0.0284(5) Uani 1 1 d D . . . .
H11D H 0.278653 0.551817 0.470103 0.043 Uiso 0.341(7) 1 calc R U P A 2
H11E H 0.395378 0.540582 0.397443 0.043 Uiso 0.341(7) 1 calc R U P A 2
H11F H 0.227548 0.595851 0.378449 0.043 Uiso 0.341(7) 1 calc R U P A 2
H11A H 0.308383 0.549315 0.472860 0.043 Uiso 0.659(7) 1 d R U P A 1
H11B H 0.385443 0.547195 0.385280 0.043 Uiso 0.659(7) 1 d R U P A 1
H11C H 0.213543 0.588835 0.393180 0.043 Uiso 0.659(7) 1 d R U P A 1
C13 C 0.0482(3) 0.73920(18) 0.47974(15) 0.0220(4) Uani 1 1 d . . . . .
C14 C 0.0425(3) 0.68416(19) 0.56005(16) 0.0268(5) Uani 1 1 d . . . . .
C15 C -0.0753(3) 0.6461(2) 0.58442(18) 0.0345(5) Uani 1 1 d . . . . .
H15 H -0.080792 0.608761 0.638393 0.041 Uiso 1 1 calc R U . . .
C16 C -0.1829(3) 0.6617(2) 0.53205(19) 0.0359(5) Uani 1 1 d . . . . .
H16 H -0.261677 0.635165 0.549832 0.043 Uiso 1 1 calc R U . . .
C17 C -0.1765(3) 0.7161(2) 0.45330(18) 0.0328(5) Uani 1 1 d . . . . .
H17 H -0.250908 0.725808 0.417217 0.039 Uiso 1 1 calc R U . . .
C18 C -0.0626(3) 0.7570(2) 0.42592(16) 0.0262(5) Uani 1 1 d . . . . .
C19 C -0.0642(3) 0.8187(2) 0.33948(16) 0.0325(5) Uani 1 1 d . . . . .
H19 H 0.021296 0.845865 0.331284 0.039 Uiso 1 1 calc R U . . .
C20 C -0.1997(3) 0.9242(3) 0.3239(2) 0.0464(7) Uani 1 1 d . . . . .
H20A H -0.285376 0.899915 0.331409 0.070 Uiso 1 1 calc R U . . .
H20B H -0.195809 0.963577 0.268288 0.070 Uiso 1 1 calc R U . . .
H20C H -0.204347 0.976328 0.361987 0.070 Uiso 1 1 calc R U . . .
C21 C -0.0513(4) 0.7383(3) 0.27796(19) 0.0476(8) Uani 1 1 d . . . . .
H21A H 0.032372 0.669516 0.290474 0.071 Uiso 1 1 calc R U . . .
H21B H -0.039380 0.777553 0.223281 0.071 Uiso 1 1 calc R U . . .
H21C H -0.138585 0.716570 0.280855 0.071 Uiso 1 1 calc R U . . .
C22 C 0.1573(3) 0.6646(2) 0.62120(16) 0.0317(5) Uani 1 1 d . . . . .
H22 H 0.236304 0.690538 0.592362 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2224(4) 0.5374(2) 0.65632(19) 0.0456(7) Uani 1 1 d . . . . .
H23A H 0.148652 0.510889 0.688118 0.068 Uiso 1 1 calc R U . . .
H23B H 0.302481 0.527154 0.691251 0.068 Uiso 1 1 calc R U . . .
H23C H 0.257733 0.492964 0.612007 0.068 Uiso 1 1 calc R U . . .
C24 C 0.0988(3) 0.7353(3) 0.68957(19) 0.0416(7) Uani 1 1 d . . . . .
H24A H 0.064637 0.816804 0.666734 0.062 Uiso 1 1 calc R U . . .
H24B H 0.175450 0.720998 0.727853 0.062 Uiso 1 1 calc R U . . .
H24C H 0.018868 0.713290 0.717853 0.062 Uiso 1 1 calc R U . . .
C9 C 0.2718(5) 1.0431(4) 0.4106(4) 0.0292(10) Uani 0.659(7) 1 d . . P A 1
H9A H 0.192904 1.091995 0.375294 0.044 Uiso 0.659(7) 1 calc R U P A 1
H9B H 0.362003 1.055489 0.389652 0.044 Uiso 0.659(7) 1 calc R U P A 1
H9C H 0.251956 1.062173 0.465470 0.044 Uiso 0.659(7) 1 calc R U P A 1
Zn2 Zn 0.500000 0.500000 1.000000 0.02653(13) Uani 1 2 d S . P B .
N2 N 0.5107(2) 0.71692(16) 0.91382(12) 0.0255(4) Uani 1 1 d D . . . .
C25 C 0.5513(3) 0.6005(2) 0.91590(15) 0.0291(5) Uani 1 1 d D . . . .
C26 C 0.6750(11) 0.5701(7) 0.8523(5) 0.0244(14) Uani 0.303(6) 1 d D . P B 1
C29 C 0.5413(12) 0.7604(8) 0.7702(7) 0.0232(18) Uani 0.303(6) 1 d D . P B 1
H29A H 0.582119 0.802040 0.724103 0.028 Uiso 0.303(6) 1 calc R U P B 1
H29B H 0.435628 0.785724 0.764387 0.028 Uiso 0.303(6) 1 calc R U P B 1
C30 C 0.5775(14) 0.7869(11) 0.8501(7) 0.0251(16) Uani 0.303(6) 1 d D . P B 1
C31 C 0.513(4) 0.9131(14) 0.857(2) 0.031(3) Uani 0.303(6) 1 d D . P B 1
H31A H 0.407539 0.935960 0.854764 0.047 Uiso 0.303(6) 1 calc R U P B 1
H31B H 0.548832 0.958503 0.812204 0.047 Uiso 0.303(6) 1 calc R U P B 1
H31C H 0.539579 0.926074 0.908640 0.047 Uiso 0.303(6) 1 calc R U P B 1
C32 C 0.7425(11) 0.7466(9) 0.8541(7) 0.0255(19) Uani 0.303(6) 1 d D . P B 1
H32A H 0.783042 0.782749 0.804993 0.031 Uiso 0.303(6) 1 calc R U P B 1
H32B H 0.771747 0.769191 0.901989 0.031 Uiso 0.303(6) 1 calc R U P B 1
C39 C 0.4263(3) 0.76608(19) 0.98032(15) 0.0245(4) Uani 1 1 d . . . . .
C40 C 0.4949(3) 0.7755(2) 1.04774(16) 0.0277(5) Uani 1 1 d . . . . .
C41 C 0.4094(3) 0.8256(2) 1.11043(16) 0.0326(5) Uani 1 1 d . . . . .
H41 H 0.454199 0.834530 1.155833 0.039 Uiso 1 1 calc R U . . .
C42 C 0.2613(3) 0.8624(2) 1.10771(16) 0.0348(5) Uani 1 1 d . . . . .
H42 H 0.205127 0.896867 1.150744 0.042 Uiso 1 1 calc R U . . .
C43 C 0.1947(3) 0.8492(2) 1.04258(16) 0.0327(5) Uani 1 1 d . . . . .
H43 H 0.092602 0.873299 1.041685 0.039 Uiso 1 1 calc R U . . .
C44 C 0.2751(3) 0.8008(2) 0.97780(15) 0.0274(5) Uani 1 1 d . . . . .
C45 C 0.1958(3) 0.7879(2) 0.90823(17) 0.0347(6) Uani 1 1 d . . . . .
H45 H 0.268441 0.761139 0.864804 0.042 Uiso 1 1 calc R U . . .
C46 C 0.1193(4) 0.6987(3) 0.9333(2) 0.0501(8) Uani 1 1 d . . . . .
H46A H 0.189777 0.624806 0.953882 0.075 Uiso 1 1 calc R U . . .
H46B H 0.072018 0.691235 0.886248 0.075 Uiso 1 1 calc R U . . .
H46C H 0.047041 0.723084 0.975751 0.075 Uiso 1 1 calc R U . . .
C47 C 0.0869(4) 0.9020(3) 0.87214(19) 0.0459(7) Uani 1 1 d . . . . .
H47A H 0.007392 0.925058 0.911101 0.069 Uiso 1 1 calc R U . . .
H47B H 0.049385 0.893254 0.822109 0.069 Uiso 1 1 calc R U . . .
H47C H 0.134288 0.960652 0.860141 0.069 Uiso 1 1 calc R U . . .
C48 C 0.7169(3) 0.8308(3) 1.0604(2) 0.0466(7) Uani 1 1 d . . . . .
H48A H 0.681605 0.862367 1.110369 0.070 Uiso 1 1 calc R U . . .
H48B H 0.684329 0.891056 1.013572 0.070 Uiso 1 1 calc R U . . .
H48C H 0.822265 0.801492 1.059932 0.070 Uiso 1 1 calc R U . . .
C49 C 0.6578(3) 0.7330(2) 1.05597(18) 0.0360(6) Uani 1 1 d . . . . .
H49 H 0.701448 0.698217 1.006847 0.043 Uiso 1 1 calc R U . . .
C50 C 0.7041(4) 0.6401(3) 1.1304(2) 0.0481(7) Uani 1 1 d . . . . .
H50A H 0.809324 0.612291 1.133117 0.072 Uiso 1 1 calc R U . . .
H50B H 0.669609 0.576504 1.126189 0.072 Uiso 1 1 calc R U . . .
H50C H 0.662960 0.672277 1.179483 0.072 Uiso 1 1 calc R U . . .
C28 C 0.6057(11) 0.6289(7) 0.7696(5) 0.0255(16) Uani 0.303(6) 1 d D . P B 1
H28 H 0.683644 0.615934 0.726961 0.031 Uiso 0.303(6) 1 calc R U P B 1
C34 C 0.8002(10) 0.6159(7) 0.8597(6) 0.0288(17) Uani 0.303(6) 1 d D . P B 1
H34A H 0.847824 0.581013 0.912200 0.035 Uiso 0.303(6) 1 calc R U P B 1
H34B H 0.872304 0.594728 0.815779 0.035 Uiso 0.303(6) 1 calc R U P B 1
C37 C 0.7348(12) 0.4389(6) 0.8565(6) 0.031(2) Uani 0.303(6) 1 d D . P B 1
H37A H 0.798961 0.405353 0.902587 0.046 Uiso 0.303(6) 1 calc R U P B 1
H37B H 0.788431 0.420491 0.806294 0.046 Uiso 0.303(6) 1 calc R U P B 1
H37C H 0.654853 0.407706 0.863317 0.046 Uiso 0.303(6) 1 calc R U P B 1
C26A C 0.6216(5) 0.5670(3) 0.8350(2) 0.0263(8) Uani 0.697(6) 1 d D . P B 2
C29A C 0.4881(6) 0.7668(4) 0.7646(3) 0.0333(11) Uani 0.697(6) 1 d D . P B 2
H29C H 0.382879 0.806306 0.764574 0.040 Uiso 0.697(6) 1 calc R U P B 2
H29D H 0.530558 0.799673 0.714816 0.040 Uiso 0.697(6) 1 calc R U P B 2
C30A C 0.5531(6) 0.7847(5) 0.8398(3) 0.0288(10) Uani 0.697(6) 1 d D . P B 2
C31A C 0.5080(16) 0.9110(6) 0.8465(9) 0.0326(18) Uani 0.697(6) 1 d D . P B 2
H31D H 0.403502 0.940255 0.855273 0.049 Uiso 0.697(6) 1 calc R U P B 2
H31E H 0.534835 0.953188 0.796300 0.049 Uiso 0.697(6) 1 calc R U P B 2
H31F H 0.556410 0.920972 0.892132 0.049 Uiso 0.697(6) 1 calc R U P B 2
C32A C 0.7167(5) 0.7315(4) 0.8311(4) 0.0334(11) Uani 0.697(6) 1 d D . P B 2
H32C H 0.763131 0.738678 0.879241 0.040 Uiso 0.697(6) 1 calc R U P B 2
H32D H 0.751897 0.773315 0.782786 0.040 Uiso 0.697(6) 1 calc R U P B 2
C28A C 0.5194(6) 0.6382(4) 0.7656(2) 0.0357(10) Uani 0.697(6) 1 d D . P B 2
H28A H 0.564015 0.617403 0.713161 0.043 Uiso 0.697(6) 1 calc R U P B 2
H28B H 0.428017 0.620552 0.772860 0.043 Uiso 0.697(6) 1 calc R U P B 2
C34A C 0.7582(5) 0.6038(3) 0.8226(3) 0.0369(10) Uani 0.697(6) 1 d D . P B 2
H34C H 0.793504 0.596737 0.765591 0.044 Uiso 0.697(6) 1 calc R U P B 2
C37A C 0.6549(5) 0.4397(3) 0.8325(3) 0.0326(10) Uani 0.697(6) 1 d D . P B 2
H37D H 0.704453 0.394727 0.881941 0.049 Uiso 0.697(6) 1 calc R U P B 2
H37E H 0.716678 0.419024 0.785195 0.049 Uiso 0.697(6) 1 calc R U P B 2
H37F H 0.564902 0.423692 0.828869 0.049 Uiso 0.697(6) 1 calc R U P B 2
C10 C 0.8802(5) 0.5289(4) 0.8779(4) 0.0533(14) Uani 0.697(6) 1 d . . P B 2
H10A H 0.848047 0.531735 0.934547 0.080 Uiso 0.697(6) 1 calc R U P B 2
H10B H 0.962665 0.556999 0.867267 0.080 Uiso 0.697(6) 1 calc R U P B 2
H10C H 0.908509 0.449855 0.867688 0.080 Uiso 0.697(6) 1 calc R U P B 2
C27 C 0.4907(10) 0.5833(8) 0.7473(6) 0.036(2) Uani 0.303(6) 1 d . . P B 1
H27A H 0.532245 0.500707 0.747251 0.054 Uiso 0.303(6) 1 calc R U P B 1
H27B H 0.454987 0.621697 0.693366 0.054 Uiso 0.303(6) 1 calc R U P B 1
H27C H 0.411018 0.598155 0.787078 0.054 Uiso 0.303(6) 1 calc R U P B 1
C3A C 0.3363(11) 0.8964(7) 0.3522(6) 0.0235(15) Uani 0.341(7) 1 d D . P A 2
H3AA H 0.435351 0.900521 0.338647 0.028 Uiso 0.341(7) 1 calc R U P A 2
C4A C 0.3357(15) 0.7763(9) 0.3406(7) 0.0220(18) Uani 0.341(7) 1 d D . P A 2
H4AA H 0.259242 0.785150 0.302659 0.026 Uiso 0.341(7) 1 calc R U P A 2
H4AB H 0.429212 0.734511 0.316787 0.026 Uiso 0.341(7) 1 calc R U P A 2
C5A C 0.3093(14) 0.7068(10) 0.4223(9) 0.0242(13) Uani 0.341(7) 1 d D . P A 2
C6A C 0.4251(15) 0.7004(10) 0.4809(7) 0.022(2) Uani 0.341(7) 1 d D . P A 2
H6AA H 0.521123 0.659896 0.459030 0.026 Uiso 0.341(7) 1 calc R U P A 2
H6AB H 0.410325 0.655707 0.533676 0.026 Uiso 0.341(7) 1 calc R U P A 2
C7A C 0.4209(11) 0.8213(8) 0.4939(7) 0.0273(18) Uani 0.341(7) 1 d D . P A 2
H7AA H 0.400810 0.829338 0.551726 0.033 Uiso 0.341(7) 1 calc R U P A 2
H7AB H 0.515116 0.832134 0.478365 0.033 Uiso 0.341(7) 1 calc R U P A 2
C9A C 0.2950(9) 1.0314(7) 0.4554(7) 0.0276(18) Uani 0.341(7) 1 d . . P A 2
H9AA H 0.206088 1.087952 0.432752 0.041 Uiso 0.341(7) 1 calc R U P A 2
H9AB H 0.378074 1.050301 0.428743 0.041 Uiso 0.341(7) 1 calc R U P A 2
H9AC H 0.296053 1.032390 0.513680 0.041 Uiso 0.341(7) 1 calc R U P A 2
C12 C 0.4237(5) 0.8554(4) 0.5473(3) 0.0367(11) Uani 0.659(7) 1 d . . P A 1
H12A H 0.427580 0.932535 0.547071 0.055 Uiso 0.659(7) 1 calc R U P A 1
H12B H 0.508743 0.798772 0.574060 0.055 Uiso 0.659(7) 1 calc R U P A 1
H12C H 0.336641 0.847567 0.576600 0.055 Uiso 0.659(7) 1 calc R U P A 1
C8 C 0.2316(9) 0.9903(6) 0.2945(5) 0.0324(19) Uani 0.341(7) 1 d . . P A 2
H8A H 0.260235 0.979387 0.238393 0.049 Uiso 0.341(7) 1 calc R U P A 2
H8B H 0.233317 1.065312 0.302524 0.049 Uiso 0.341(7) 1 calc R U P A 2
H8C H 0.134095 0.986155 0.305442 0.049 Uiso 0.341(7) 1 calc R U P A 2
C2A C 0.3024(11) 0.9114(9) 0.4415(6) 0.0228(14) Uani 0.341(7) 1 d . . P A 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 C1 1.878(2) 2_576 y
Zn1 C1 1.878(2) . y
N1 C1 1.378(3) . ?
N1 C5 1.494(7) . ?
N1 C13 1.438(3) . ?
N1 C5A 1.504(12) . ?
C1 C2B 1.529(6) . ?
C1 C2A 1.541(11) . ?
C2B C3 1.533(6) . ?
C2B C7 1.567(6) . ?
C2B C9 1.521(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.547(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.539(7) . ?
C5 C6 1.543(6) . ?
C5 C11 1.501(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.541(6) . ?
C7 H7 1.0000 . ?
C7 C12 1.528(6) . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C11 H11A 0.9799 . ?
C11 H11B 0.9799 . ?
C11 H11C 0.9799 . ?
C11 C5A 1.534(11) . ?
C13 C14 1.408(4) . ?
C13 C18 1.406(4) . ?
C14 C15 1.402(3) . ?
C14 C22 1.516(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(3) . ?
C18 C19 1.517(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.538(4) . ?
C19 C21 1.535(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.534(4) . ?
C22 C24 1.533(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
Zn2 C25 1.876(2) 2_667 y
Zn2 C25 1.877(2) . y
N2 C25 1.375(3) . ?
N2 C30 1.513(12) . ?
N2 C39 1.439(3) . ?
N2 C30A 1.491(6) . ?
C25 C26 1.549(9) . ?
C25 C26A 1.535(4) . ?
C26 C28 1.546(11) . ?
C26 C34 1.544(11) . ?
C26 C37 1.543(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.531(11) . ?
C29 C28 1.560(11) . ?
C30 C31 1.519(13) . ?
C30 C32 1.538(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C34 1.535(11) . ?
C39 C40 1.403(4) . ?
C39 C44 1.408(4) . ?
C40 C41 1.398(3) . ?
C40 C49 1.523(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.398(3) . ?
C44 C45 1.513(4) . ?
C45 H45 1.0000 . ?
C45 C46 1.529(4) . ?
C45 C47 1.532(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C49 1.537(4) . ?
C49 H49 1.0000 . ?
C49 C50 1.533(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C27 1.523(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C26A C28A 1.546(6) . ?
C26A C34A 1.550(6) . ?
C26A C37A 1.527(5) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.541(6) . ?
C29A C28A 1.535(6) . ?
C30A C31A 1.519(6) . ?
C30A C32A 1.532(6) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C34A 1.546(5) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C34A H34C 1.0000 . ?
C34A C10 1.519(7) . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C3A H3AA 1.0000 . ?
C3A C4A 1.555(9) . ?
C3A C8 1.530(13) . ?
C3A C2A 1.539(11) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.542(12) . ?
C5A C6A 1.536(12) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.557(11) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C2A 1.534(12) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9A C2A 1.541(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
C1 Zn1 C1 180.0 2_576 . y
C1 N1 C5 117.6(3) . . ?
C1 N1 C13 119.53(19) . . ?
C1 N1 C5A 116.2(4) . . ?
C13 N1 C5 122.6(3) . . ?
C13 N1 C5A 124.2(4) . . ?
N1 C1 Zn1 126.72(17) . . ?
N1 C1 C2B 109.2(3) . . ?
N1 C1 C2A 111.5(4) . . ?
C2B C1 Zn1 123.8(2) . . ?
C2A C1 Zn1 120.1(4) . . ?
C1 C2B C3 111.7(4) . . ?
C1 C2B C7 106.0(4) . . ?
C3 C2B C7 106.9(4) . . ?
C9 C2B C1 111.0(4) . . ?
C9 C2B C3 109.6(4) . . ?
C9 C2B C7 111.6(4) . . ?
C2B C3 H3A 109.4 . . ?
C2B C3 H3B 109.4 . . ?
C2B C3 C4 111.1(4) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C5 C4 C3 108.1(4) . . ?
C5 C4 H4A 110.1 . . ?
C5 C4 H4B 110.1 . . ?
N1 C5 C4 109.2(5) . . ?
N1 C5 C6 107.7(5) . . ?
N1 C5 C11 112.3(4) . . ?
C4 C5 C6 106.4(4) . . ?
C11 C5 C4 110.2(5) . . ?
C11 C5 C6 110.8(5) . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 C5 109.9(4) . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C2B C7 H7 107.6 . . ?
C6 C7 C2B 109.0(4) . . ?
C6 C7 H7 107.6 . . ?
C12 C7 C2B 113.8(4) . . ?
C12 C7 C6 110.9(4) . . ?
C12 C7 H7 107.6 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5A C11 H11D 109.5 . . ?
C5A C11 H11E 109.5 . . ?
C5A C11 H11F 109.5 . . ?
C14 C13 N1 119.4(2) . . ?
C18 C13 N1 119.8(2) . . ?
C18 C13 C14 120.8(2) . . ?
C13 C14 C22 123.1(2) . . ?
C15 C14 C13 118.2(3) . . ?
C15 C14 C22 118.7(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.1(3) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C19 123.1(2) . . ?
C17 C18 C13 118.5(2) . . ?
C17 C18 C19 118.5(2) . . ?
C18 C19 H19 107.8 . . ?
C18 C19 C20 111.5(2) . . ?
C18 C19 C21 111.6(2) . . ?
C20 C19 H19 107.8 . . ?
C21 C19 H19 107.8 . . ?
C21 C19 C20 110.3(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22 107.7 . . ?
C14 C22 C23 111.8(2) . . ?
C14 C22 C24 111.5(2) . . ?
C23 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C24 C22 C23 110.3(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2B C9 H9A 109.5 . . ?
C2B C9 H9B 109.5 . . ?
C2B C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C25 Zn2 C25 180.00(16) 2_667 . y
C25 N2 C30 119.1(5) . . ?
C25 N2 C39 118.99(19) . . ?
C25 N2 C30A 116.7(3) . . ?
C39 N2 C30 121.0(5) . . ?
C39 N2 C30A 124.3(3) . . ?
N2 C25 Zn2 123.91(17) . . ?
N2 C25 C26 106.6(4) . . ?
N2 C25 C26A 111.0(2) . . ?
C26 C25 Zn2 127.4(3) . . ?
C26A C25 Zn2 124.4(2) . . ?
C28 C26 C25 105.3(6) . . ?
C34 C26 C25 115.3(7) . . ?
C34 C26 C28 106.6(7) . . ?
C37 C26 C25 109.4(6) . . ?
C37 C26 C28 111.0(7) . . ?
C37 C26 C34 109.2(7) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
C30 C29 C28 109.1(8) . . ?
C28 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
N2 C30 C29 103.7(8) . . ?
N2 C30 C31 109.9(15) . . ?
N2 C30 C32 112.5(9) . . ?
C29 C30 C32 106.7(8) . . ?
C31 C30 C29 112.4(13) . . ?
C31 C30 C32 111.5(15) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.9 . . ?
C30 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C34 C32 C30 109.0(8) . . ?
C34 C32 H32A 109.9 . . ?
C34 C32 H32B 109.9 . . ?
C40 C39 N2 120.0(2) . . ?
C40 C39 C44 120.8(2) . . ?
C44 C39 N2 119.2(2) . . ?
C39 C40 C49 123.1(2) . . ?
C41 C40 C39 118.3(2) . . ?
C41 C40 C49 118.6(2) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.3(2) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 121.0(3) . . ?
C44 C43 H43 119.5 . . ?
C39 C44 C45 123.0(2) . . ?
C43 C44 C39 118.5(2) . . ?
C43 C44 C45 118.6(2) . . ?
C44 C45 H45 107.8 . . ?
C44 C45 C46 112.1(2) . . ?
C44 C45 C47 111.7(2) . . ?
C46 C45 H45 107.8 . . ?
C46 C45 C47 109.5(3) . . ?
C47 C45 H45 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
C40 C49 C48 112.0(2) . . ?
C40 C49 H49 107.9 . . ?
C40 C49 C50 111.1(2) . . ?
C48 C49 H49 107.9 . . ?
C50 C49 C48 109.8(3) . . ?
C50 C49 H49 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C26 C28 C29 108.8(7) . . ?
C26 C28 H28 107.9 . . ?
C29 C28 H28 107.9 . . ?
C27 C28 C26 113.9(7) . . ?
C27 C28 C29 110.1(8) . . ?
C27 C28 H28 107.9 . . ?
C26 C34 H34A 109.7 . . ?
C26 C34 H34B 109.7 . . ?
C32 C34 C26 109.8(7) . . ?
C32 C34 H34A 109.7 . . ?
C32 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C26 C37 H37A 109.5 . . ?
C26 C37 H37B 109.5 . . ?
C26 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C25 C26A C28A 108.9(3) . . ?
C25 C26A C34A 106.9(3) . . ?
C28A C26A C34A 106.7(3) . . ?
C37A C26A C25 112.3(3) . . ?
C37A C26A C28A 109.5(4) . . ?
C37A C26A C34A 112.4(3) . . ?
H29C C29A H29D 108.2 . . ?
C30A C29A H29C 109.8 . . ?
C30A C29A H29D 109.8 . . ?
C28A C29A H29C 109.8 . . ?
C28A C29A H29D 109.8 . . ?
C28A C29A C30A 109.4(4) . . ?
N2 C30A C29A 109.8(4) . . ?
N2 C30A C31A 111.6(6) . . ?
N2 C30A C32A 105.5(4) . . ?
C31A C30A C29A 110.8(6) . . ?
C31A C30A C32A 112.2(7) . . ?
C32A C30A C29A 106.6(4) . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C30A C32A H32C 109.5 . . ?
C30A C32A H32D 109.5 . . ?
C30A C32A C34A 110.7(4) . . ?
H32C C32A H32D 108.1 . . ?
C34A C32A H32C 109.5 . . ?
C34A C32A H32D 109.5 . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
C29A C28A C26A 110.8(4) . . ?
C29A C28A H28A 109.5 . . ?
C29A C28A H28B 109.5 . . ?
H28A C28A H28B 108.1 . . ?
C26A C34A H34C 107.3 . . ?
C32A C34A C26A 109.1(3) . . ?
C32A C34A H34C 107.3 . . ?
C10 C34A C26A 113.6(3) . . ?
C10 C34A C32A 111.9(4) . . ?
C10 C34A H34C 107.3 . . ?
C26A C37A H37D 109.5 . . ?
C26A C37A H37E 109.5 . . ?
C26A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C34A C10 H10A 109.5 . . ?
C34A C10 H10B 109.5 . . ?
C34A C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4A C3A H3AA 108.1 . . ?
C8 C3A H3AA 108.1 . . ?
C8 C3A C4A 110.5(8) . . ?
C8 C3A C2A 112.4(7) . . ?
C2A C3A H3AA 108.1 . . ?
C2A C3A C4A 109.6(7) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 108.1 . . ?
C5A C4A C3A 110.8(8) . . ?
C5A C4A H4AA 109.5 . . ?
C5A C4A H4AB 109.5 . . ?
N1 C5A C11 109.9(7) . . ?
N1 C5A C4A 104.5(9) . . ?
N1 C5A C6A 107.2(10) . . ?
C11 C5A C4A 114.6(9) . . ?
C11 C5A C6A 112.1(9) . . ?
C6A C5A C4A 107.9(8) . . ?
C5A C6A H6AA 109.2 . . ?
C5A C6A H6AB 109.2 . . ?
C5A C6A C7A 112.0(9) . . ?
H6AA C6A H6AB 107.9 . . ?
C7A C6A H6AA 109.2 . . ?
C7A C6A H6AB 109.2 . . ?
C6A C7A H7AA 110.0 . . ?
C6A C7A H7AB 110.0 . . ?
H7AA C7A H7AB 108.4 . . ?
C2A C7A C6A 108.5(8) . . ?
C2A C7A H7AA 110.0 . . ?
C2A C7A H7AB 110.0 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C2A C9A H9AA 109.5 . . ?
C2A C9A H9AB 109.5 . . ?
C2A C9A H9AC 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3A C8 H8A 109.5 . . ?
C3A C8 H8B 109.5 . . ?
C3A C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3A C2A C1 102.9(7) . . ?
C3A C2A C9A 111.6(8) . . ?
C7A C2A C1 112.3(7) . . ?
C7A C2A C3A 108.7(7) . . ?
C7A C2A C9A 109.0(7) . . ?
C9A C2A C1 112.3(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 C1 C2B C3 -121.2(3) . . . . ?
Zn1 C1 C2B C7 122.8(3) . . . . ?
Zn1 C1 C2B C9 1.4(5) . . . . ?
Zn1 C1 C2A C3A -127.0(5) . . . . ?
Zn1 C1 C2A C7A 116.3(6) . . . . ?
Zn1 C1 C2A C9A -6.9(9) . . . . ?
N1 C1 C2B C3 53.7(4) . . . . ?
N1 C1 C2B C7 -62.4(4) . . . . ?
N1 C1 C2B C9 176.3(3) . . . . ?
N1 C1 C2A C3A 66.7(6) . . . . ?
N1 C1 C2A C7A -50.0(8) . . . . ?
N1 C1 C2A C9A -173.2(6) . . . . ?
N1 C5 C6 C7 -52.5(6) . . . . ?
N1 C13 C14 C15 179.7(2) . . . . ?
N1 C13 C14 C22 -0.1(3) . . . . ?
N1 C13 C18 C17 179.6(2) . . . . ?
N1 C13 C18 C19 -0.4(3) . . . . ?
N1 C5A C6A C7A -52.9(11) . . . . ?
C1 N1 C5 C4 -59.5(5) . . . . ?
C1 N1 C5 C6 55.7(5) . . . . ?
C1 N1 C5 C11 177.9(4) . . . . ?
C1 N1 C13 C14 -93.7(3) . . . . ?
C1 N1 C13 C18 85.0(3) . . . . ?
C1 N1 C5A C11 -176.3(6) . . . . ?
C1 N1 C5A C4A -52.8(9) . . . . ?
C1 N1 C5A C6A 61.6(9) . . . . ?
C1 C2B C3 C4 -54.5(5) . . . . ?
C1 C2B C7 C6 60.9(5) . . . . ?
C1 C2B C7 C12 -63.5(5) . . . . ?
C2B C3 C4 C5 -0.4(6) . . . . ?
C3 C2B C7 C6 -58.4(5) . . . . ?
C3 C2B C7 C12 177.3(4) . . . . ?
C3 C4 C5 N1 54.0(6) . . . . ?
C3 C4 C5 C6 -62.1(6) . . . . ?
C3 C4 C5 C11 177.7(5) . . . . ?
C4 C5 C6 C7 64.6(6) . . . . ?
C5 N1 C1 Zn1 178.3(4) . . . . ?
C5 N1 C1 C2B 3.6(5) . . . . ?
C5 N1 C13 C14 92.3(4) . . . . ?
C5 N1 C13 C18 -89.0(4) . . . . ?
C5 C6 C7 C2B -3.2(6) . . . . ?
C5 C6 C7 C12 122.8(5) . . . . ?
C7 C2B C3 C4 61.0(5) . . . . ?
C11 C5 C6 C7 -175.6(5) . . . . ?
C11 C5A C6A C7A -173.7(9) . . . . ?
C13 N1 C1 Zn1 4.0(4) . . . . ?
C13 N1 C1 C2B -170.7(3) . . . . ?
C13 N1 C1 C2A 169.2(5) . . . . ?
C13 N1 C5 C4 114.6(4) . . . . ?
C13 N1 C5 C6 -130.2(4) . . . . ?
C13 N1 C5 C11 -8.0(7) . . . . ?
C13 N1 C5A C11 4.9(12) . . . . ?
C13 N1 C5A C4A 128.4(6) . . . . ?
C13 N1 C5A C6A -117.2(7) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C13 C14 C22 C23 -123.2(3) . . . . ?
C13 C14 C22 C24 112.9(3) . . . . ?
C13 C18 C19 C20 -121.3(3) . . . . ?
C13 C18 C19 C21 114.8(3) . . . . ?
C14 C13 C18 C17 -1.7(3) . . . . ?
C14 C13 C18 C19 178.3(2) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C14 C22 C23 57.0(3) . . . . ?
C15 C14 C22 C24 -66.9(3) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C17 C18 C13 1.6(4) . . . . ?
C16 C17 C18 C19 -178.4(2) . . . . ?
C17 C18 C19 C20 58.7(3) . . . . ?
C17 C18 C19 C21 -65.2(3) . . . . ?
C18 C13 C14 C15 1.0(3) . . . . ?
C18 C13 C14 C22 -178.8(2) . . . . ?
C22 C14 C15 C16 179.7(2) . . . . ?
C9 C2B C3 C4 -178.0(4) . . . . ?
C9 C2B C7 C6 -178.1(4) . . . . ?
C9 C2B C7 C12 57.5(5) . . . . ?
Zn2 C25 C26 C28 130.7(5) . . . . ?
Zn2 C25 C26 C34 -112.2(6) . . . . ?
Zn2 C25 C26 C37 11.4(9) . . . . ?
Zn2 C25 C26A C28A 117.5(3) . . . . ?
Zn2 C25 C26A C34A -127.6(3) . . . . ?
Zn2 C25 C26A C37A -3.9(5) . . . . ?
N2 C25 C26 C28 -65.4(6) . . . . ?
N2 C25 C26 C34 51.7(7) . . . . ?
N2 C25 C26 C37 175.2(6) . . . . ?
N2 C25 C26A C28A -53.1(4) . . . . ?
N2 C25 C26A C34A 61.7(4) . . . . ?
N2 C25 C26A C37A -174.6(3) . . . . ?
N2 C30 C32 C34 47.5(11) . . . . ?
N2 C39 C40 C41 178.8(2) . . . . ?
N2 C39 C40 C49 -1.6(4) . . . . ?
N2 C39 C44 C43 -179.5(2) . . . . ?
N2 C39 C44 C45 0.6(3) . . . . ?
N2 C30A C32A C34A 59.5(5) . . . . ?
C25 N2 C30 C29 57.3(9) . . . . ?
C25 N2 C30 C31 177.7(13) . . . . ?
C25 N2 C30 C32 -57.5(10) . . . . ?
C25 N2 C39 C40 88.4(3) . . . . ?
C25 N2 C39 C44 -89.6(3) . . . . ?
C25 N2 C30A C29A 59.2(5) . . . . ?
C25 N2 C30A C31A -177.5(6) . . . . ?
C25 N2 C30A C32A -55.3(4) . . . . ?
C25 C26 C28 C29 59.3(9) . . . . ?
C25 C26 C28 C27 -64.0(8) . . . . ?
C25 C26 C34 C32 -57.5(9) . . . . ?
C25 C26A C28A C29A 58.9(5) . . . . ?
C25 C26A C34A C32A -53.0(5) . . . . ?
C25 C26A C34A C10 72.7(4) . . . . ?
C29 C30 C32 C34 -65.5(10) . . . . ?
C30 N2 C25 Zn2 170.4(6) . . . . ?
C30 N2 C25 C26 5.8(7) . . . . ?
C30 N2 C39 C40 -80.5(6) . . . . ?
C30 N2 C39 C44 101.6(6) . . . . ?
C30 C29 C28 C26 3.8(11) . . . . ?
C30 C29 C28 C27 129.3(8) . . . . ?
C30 C32 C34 C26 4.7(11) . . . . ?
C31 C30 C32 C34 171.5(15) . . . . ?
C39 N2 C25 Zn2 1.3(3) . . . . ?
C39 N2 C25 C26 -163.2(5) . . . . ?
C39 N2 C25 C26A 172.1(3) . . . . ?
C39 N2 C30 C29 -133.8(6) . . . . ?
C39 N2 C30 C31 -13.5(15) . . . . ?
C39 N2 C30 C32 111.3(8) . . . . ?
C39 N2 C30A C29A -118.1(4) . . . . ?
C39 N2 C30A C31A 5.1(7) . . . . ?
C39 N2 C30A C32A 127.3(4) . . . . ?
C39 C40 C41 C42 1.7(4) . . . . ?
C39 C40 C49 C48 117.7(3) . . . . ?
C39 C40 C49 C50 -119.1(3) . . . . ?
C39 C44 C45 C46 111.5(3) . . . . ?
C39 C44 C45 C47 -125.2(3) . . . . ?
C40 C39 C44 C43 2.5(3) . . . . ?
C40 C39 C44 C45 -177.3(2) . . . . ?
C40 C41 C42 C43 0.5(4) . . . . ?
C41 C40 C49 C48 -62.8(3) . . . . ?
C41 C40 C49 C50 60.5(3) . . . . ?
C41 C42 C43 C44 -1.3(4) . . . . ?
C42 C43 C44 C39 -0.2(4) . . . . ?
C42 C43 C44 C45 179.6(2) . . . . ?
C43 C44 C45 C46 -68.3(3) . . . . ?
C43 C44 C45 C47 55.0(3) . . . . ?
C44 C39 C40 C41 -3.3(3) . . . . ?
C44 C39 C40 C49 176.3(2) . . . . ?
C49 C40 C41 C42 -177.9(2) . . . . ?
C28 C26 C34 C32 58.9(9) . . . . ?
C28 C29 C30 N2 -58.8(10) . . . . ?
C28 C29 C30 C31 -177.4(16) . . . . ?
C28 C29 C30 C32 60.1(11) . . . . ?
C34 C26 C28 C29 -63.6(9) . . . . ?
C34 C26 C28 C27 173.1(7) . . . . ?
C37 C26 C28 C29 177.5(8) . . . . ?
C37 C26 C28 C27 54.2(10) . . . . ?
C37 C26 C34 C32 178.9(7) . . . . ?
C29A C30A C32A C34A -57.3(5) . . . . ?
C30A N2 C25 Zn2 -176.2(3) . . . . ?
C30A N2 C25 C26A -5.5(4) . . . . ?
C30A N2 C39 C40 -94.3(4) . . . . ?
C30A N2 C39 C44 87.7(4) . . . . ?
C30A C29A C28A C26A -7.2(6) . . . . ?
C30A C32A C34A C26A -6.1(6) . . . . ?
C30A C32A C34A C10 -132.8(4) . . . . ?
C31A C30A C32A C34A -178.7(7) . . . . ?
C28A C26A C34A C32A 63.4(4) . . . . ?
C28A C26A C34A C10 -171.0(4) . . . . ?
C28A C29A C30A N2 -49.0(5) . . . . ?
C28A C29A C30A C31A -172.7(7) . . . . ?
C28A C29A C30A C32A 64.9(5) . . . . ?
C34A C26A C28A C29A -56.1(5) . . . . ?
C37A C26A C28A C29A -177.9(4) . . . . ?
C37A C26A C34A C32A -176.6(4) . . . . ?
C37A C26A C34A C10 -51.0(5) . . . . ?
C3A C4A C5A N1 57.7(11) . . . . ?
C3A C4A C5A C11 178.2(9) . . . . ?
C3A C4A C5A C6A -56.2(12) . . . . ?
C4A C3A C2A C1 -56.9(9) . . . . ?
C4A C3A C2A C7A 62.3(10) . . . . ?
C4A C3A C2A C9A -177.4(8) . . . . ?
C4A C5A C6A C7A 59.2(12) . . . . ?
C5A N1 C1 Zn1 -174.8(7) . . . . ?
C5A N1 C1 C2A -9.6(8) . . . . ?
C5A N1 C13 C14 85.0(7) . . . . ?
C5A N1 C13 C18 -96.2(7) . . . . ?
C5A C6A C7A C2A -1.4(12) . . . . ?
C6A C7A C2A C1 53.7(10) . . . . ?
C6A C7A C2A C3A -59.4(10) . . . . ?
C6A C7A C2A C9A 178.7(8) . . . . ?
C8 C3A C4A C5A -127.4(9) . . . . ?
C8 C3A C2A C1 66.4(8) . . . . ?
C8 C3A C2A C7A -174.4(8) . . . . ?
C8 C3A C2A C9A -54.1(10) . . . . ?
C2A C3A C4A C5A -2.9(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
