# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_sn_rks_c12_19_auto
_database_code_depnum_ccdc_archive 'CCDC 2357368'
loop_
_audit_author_name
_audit_author_address
'SAGRIKA RAJPUT'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2024-05-20
_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        ?
_chemical_formula_moiety         'C13 H27 B N2 O2'
_chemical_formula_sum            'C13 H27 B N2 O2'
_chemical_formula_weight         254.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O B'
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'
B B 0.0090 0.0039 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.11292(18)
_cell_length_b                   19.9526(6)
_cell_length_c                   12.9873(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.667(3)
_cell_angle_gamma                90
_cell_volume                     1556.66(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9504
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.5220
_cell_measurement_theta_min      4.3980
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         4.112
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  -3.00   0.50    0.25    --  -38.50 121.00 179.00  164
  2  ω   -106.00 -20.00   0.50    0.25    --  -38.50 152.00 -20.00  172
  3  ω     42.00 118.00   0.50    0.25    --   49.06-152.00 -62.00  152
  4  ω     42.00 131.00   0.50    0.97    --  102.63-152.00 -62.00  178
  5  ω     99.00 167.00   0.50    0.97    --  102.63 121.00 179.00  136
  6  ω     81.00 165.00   0.50    0.97    --  102.63 152.00 -20.00  168
  7  ω     39.00 110.00   0.50    0.97    --  102.63-121.00  96.00  142
  8  ω    -44.00  31.00   0.50    0.25    --  -38.50  19.00 120.00  150
  9  ω   -101.00 -27.00   0.50    0.25    --  -38.50 -57.00-180.00  148
 10  ω    -17.00  52.00   0.50    0.25    --   49.06 -37.00  90.00  138
 11  ω     98.00 167.00   0.50    0.97    --  102.63  45.00-180.00  138
 12  ω     97.00 166.00   0.50    0.97    --  102.63 125.00 -60.00  138
 13  ω     38.00 107.00   0.50    0.97    --  102.63 -45.00-150.00  138
 14  ω     35.00 106.00   0.50    0.97    --  102.63 -30.00-150.00  142
 15  ω     40.00 112.00   0.50    0.97    --  102.63-125.00 150.00  144
 16  ω    103.00 167.00   0.50    0.97    --  102.63  77.00-120.00  128
 17  ω     40.00 116.00   0.50    0.97    --  102.63 -61.00  60.00  152
 18  ω    103.00 167.00   0.50    0.97    --  102.63  77.00-180.00  128
 19  ω    105.00 130.00   0.50    0.97    --  102.63  77.00 -60.00   50
 20  ω     68.00 107.00   0.50    0.97    --  102.63 -45.00  60.00   78
 21  ω    128.00 165.00   0.50    0.97    --  102.63  61.00 -90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0577178000
_diffrn_orient_matrix_UB_12      0.0568553000
_diffrn_orient_matrix_UB_13      0.0808706000
_diffrn_orient_matrix_UB_21      0.1009736000
_diffrn_orient_matrix_UB_22      -0.0515392000
_diffrn_orient_matrix_UB_23      0.0836789000
_diffrn_orient_matrix_UB_31      0.2286168000
_diffrn_orient_matrix_UB_32      0.0084463000
_diffrn_orient_matrix_UB_33      -0.0321328000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2707
_reflns_number_total             2840
_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 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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  
'olex2.refine 1.5-ac5-021 (Bourhis et al., 2015)'
_computing_structure_solution    
'olex2.solve 1.5-ac5-021 (Bourhis et al., 2015)'
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2840
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0750
_refine_ls_restrained_S_all      1.057
_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)+(0.0949P)²+1.8647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.2007
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1)
2.c Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c), C18(H18a,H18b,H18c), C7(H7a,H7b,H7c), C17(H17a,H17b,H17c),
 C16(H16a,H16b,H16c), C6(H6a,H6b,H6c), C4(H4a,H4b,H4c), C15(H15a,H15b,H15c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4329(3) 0.09960(8) 0.19703(13) 0.0332(4) Uani 1 1 d . . . . .
N1 N 0.6639(3) 0.17337(10) 0.32514(16) 0.0325(5) Uani 1 1 d . . . . .
O2 O 0.4194(3) 0.08238(8) 0.36950(13) 0.0338(4) Uani 1 1 d . . . . .
N2 N 0.8989(3) 0.22808(10) 0.46234(16) 0.0331(5) Uani 1 1 d . . . . .
C1 C 0.7616(4) 0.17845(11) 0.4242(2) 0.0311(5) Uani 1 1 d . . . . .
H1 H 0.7323 0.1446 0.4714 0.037 Uiso 1 1 calc R U . . .
B1 B 0.5112(4) 0.11966(14) 0.2988(2) 0.0292(6) Uani 1 1 d . . . . .
C1AA C 0.3014(4) 0.02633(12) 0.31330(18) 0.0316(5) Uani 1 1 d . . . . .
C3 C 0.8214(5) 0.34562(14) 0.4176(2) 0.0418(6) Uani 1 1 d . . . . .
H3A H 0.6621 0.3358 0.4097 0.063 Uiso 1 1 calc R U . . .
H3B H 0.8440 0.3811 0.3684 0.063 Uiso 1 1 calc R U . . .
H3C H 0.8788 0.3605 0.4894 0.063 Uiso 1 1 calc R U . . .
C18 C 0.0346(4) 0.09268(14) 0.1723(2) 0.0431(7) Uani 1 1 d . . . . .
H18A H 0.0309 0.1265 0.2267 0.065 Uiso 1 1 calc R U . . .
H18B H -0.0923 0.0622 0.1693 0.065 Uiso 1 1 calc R U . . .
H18C H 0.0261 0.1148 0.1044 0.065 Uiso 1 1 calc R U . . .
C5 C 1.0021(5) 0.22790(13) 0.5734(2) 0.0394(6) Uani 1 1 d . . . . .
H5 H 1.0783 0.2721 0.5882 0.047 Uiso 1 1 calc R U . . .
C0AA C 0.2506(4) 0.05295(12) 0.19828(19) 0.0315(5) Uani 1 1 d . . . . .
C7 C 0.8334(5) 0.22292(16) 0.6436(2) 0.0495(8) Uani 1 1 d . . . . .
H7A H 0.7176 0.2569 0.6232 0.074 Uiso 1 1 calc R U . . .
H7B H 0.9067 0.2304 0.7164 0.074 Uiso 1 1 calc R U . . .
H7C H 0.7657 0.1782 0.6370 0.074 Uiso 1 1 calc R U . . .
C17 C 0.2589(5) 0.00034(14) 0.1146(2) 0.0413(6) Uani 1 1 d . . . . .
H17A H 0.2250 0.0213 0.0452 0.062 Uiso 1 1 calc R U . . .
H17B H 0.1490 -0.0347 0.1195 0.062 Uiso 1 1 calc R U . . .
H17C H 0.4080 -0.0195 0.1251 0.062 Uiso 1 1 calc R U . . .
C16 C 0.4610(4) -0.03333(13) 0.3290(2) 0.0386(6) Uani 1 1 d . . . . .
H16A H 0.5922 -0.0231 0.2984 0.058 Uiso 1 1 calc R U . . .
H16B H 0.3858 -0.0729 0.2945 0.058 Uiso 1 1 calc R U . . .
H16C H 0.5073 -0.0422 0.4041 0.058 Uiso 1 1 calc R U . . .
C2 C 0.9441(4) 0.28291(12) 0.3947(2) 0.0344(6) Uani 1 1 d . . . . .
C6 C 1.1819(5) 0.17443(15) 0.5953(2) 0.0516(8) Uani 1 1 d . . . . .
H6A H 1.1145 0.1301 0.5802 0.077 Uiso 1 1 calc R U . . .
H6B H 1.2545 0.1766 0.6691 0.077 Uiso 1 1 calc R U . . .
H6C H 1.2925 0.1821 0.5508 0.077 Uiso 1 1 calc R U . . .
C4 C 1.1928(4) 0.29565(15) 0.4049(2) 0.0431(7) Uani 1 1 d . . . . .
H4A H 1.2548 0.3093 0.4768 0.065 Uiso 1 1 calc R U . . .
H4B H 1.2172 0.3313 0.3563 0.065 Uiso 1 1 calc R U . . .
H4C H 1.2664 0.2545 0.3880 0.065 Uiso 1 1 calc R U . . .
C15 C 0.0995(4) 0.01100(15) 0.3622(2) 0.0435(7) Uani 1 1 d . . . . .
H15A H 0.1488 -0.0042 0.4345 0.065 Uiso 1 1 calc R U . . .
H15B H 0.0106 -0.0243 0.3217 0.065 Uiso 1 1 calc R U . . .
H15C H 0.0090 0.0516 0.3618 0.065 Uiso 1 1 calc R U . . .
H2 H 0.882(3) 0.2462(11) 0.3373(16) 0.008(5) Uiso 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
O1 B1 1.379(3) . ?
O1 C0AA 1.455(3) . ?
N1 C1 1.319(3) . ?
N1 B1 1.421(3) . ?
O2 B1 1.379(3) . ?
O2 C1AA 1.452(3) . ?
N2 C1 1.333(3) . ?
N2 C5 1.463(3) . ?
N2 C2 1.461(3) . ?
C1 H1 0.9500 . ?
C1AA C0AA 1.561(3) . ?
C1AA C16 1.528(3) . ?
C1AA C15 1.520(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C2 1.516(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C0AA 1.524(3) . ?
C5 H5 1.0000 . ?
C5 C7 1.501(4) . ?
C5 C6 1.520(4) . ?
C0AA C17 1.519(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C2 C4 1.523(3) . ?
C2 H2 1.06(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
B1 O1 C0AA 107.79(18) . . ?
C1 N1 B1 116.8(2) . . ?
B1 O2 C1AA 107.83(18) . . ?
C1 N2 C5 119.4(2) . . ?
C1 N2 C2 120.6(2) . . ?
C2 N2 C5 119.98(19) . . ?
N1 C1 N2 124.0(2) . . ?
N1 C1 H1 118.0 . . ?
N2 C1 H1 118.0 . . ?
O1 B1 N1 123.1(2) . . ?
O2 B1 O1 111.7(2) . . ?
O2 B1 N1 125.2(2) . . ?
O2 C1AA C0AA 102.19(18) . . ?
O2 C1AA C16 106.71(18) . . ?
O2 C1AA C15 108.1(2) . . ?
C16 C1AA C0AA 113.7(2) . . ?
C15 C1AA C0AA 115.8(2) . . ?
C15 C1AA C16 109.6(2) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C0AA C18 H18A 109.5 . . ?
C0AA C18 H18B 109.5 . . ?
C0AA C18 H18C 109.5 . . ?
N2 C5 H5 106.8 . . ?
N2 C5 C7 112.3(2) . . ?
N2 C5 C6 110.6(2) . . ?
C7 C5 H5 106.8 . . ?
C7 C5 C6 113.2(2) . . ?
C6 C5 H5 106.8 . . ?
O1 C0AA C1AA 102.19(17) . . ?
O1 C0AA C18 107.4(2) . . ?
O1 C0AA C17 107.9(2) . . ?
C18 C0AA C1AA 113.6(2) . . ?
C17 C0AA C1AA 115.0(2) . . ?
C17 C0AA C18 110.1(2) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C0AA C17 H17A 109.5 . . ?
C0AA C17 H17B 109.5 . . ?
C0AA C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1AA C16 H16A 109.5 . . ?
C1AA C16 H16B 109.5 . . ?
C1AA C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C2 C3 110.1(2) . . ?
N2 C2 C4 111.7(2) . . ?
N2 C2 H2 79.8(11) . . ?
C3 C2 C4 111.5(2) . . ?
C3 C2 H2 125.6(11) . . ?
C4 C2 H2 113.3(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1AA C15 H15A 109.5 . . ?
C1AA C15 H15B 109.5 . . ?
C1AA C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
O2 C1AA C0AA O1 28.2(2) . . . . ?
O2 C1AA C0AA C18 -87.1(2) . . . . ?
O2 C1AA C0AA C17 144.8(2) . . . . ?
C1 N1 B1 O1 -166.0(2) . . . . ?
C1 N1 B1 O2 15.6(3) . . . . ?
C1 N2 C5 C7 -54.6(3) . . . . ?
C1 N2 C5 C6 72.8(3) . . . . ?
C1 N2 C2 C3 105.1(3) . . . . ?
C1 N2 C2 C4 -130.4(2) . . . . ?
B1 O1 C0AA C1AA -23.3(2) . . . . ?
B1 O1 C0AA C18 96.5(2) . . . . ?
B1 O1 C0AA C17 -144.9(2) . . . . ?
B1 N1 C1 N2 -176.1(2) . . . . ?
B1 O2 C1AA C0AA -23.8(2) . . . . ?
B1 O2 C1AA C16 95.8(2) . . . . ?
B1 O2 C1AA C15 -146.4(2) . . . . ?
C1AA O2 B1 O1 10.3(3) . . . . ?
C1AA O2 B1 N1 -171.1(2) . . . . ?
C5 N2 C1 N1 -178.6(2) . . . . ?
C5 N2 C2 C3 -73.9(3) . . . . ?
C5 N2 C2 C4 50.6(3) . . . . ?
C0AA O1 B1 N1 -169.2(2) . . . . ?
C0AA O1 B1 O2 9.4(3) . . . . ?
C16 C1AA C0AA O1 -86.4(2) . . . . ?
C16 C1AA C0AA C18 158.3(2) . . . . ?
C16 C1AA C0AA C17 30.2(3) . . . . ?
C2 N2 C1 N1 2.3(4) . . . . ?
C2 N2 C5 C7 124.4(2) . . . . ?
C2 N2 C5 C6 -108.1(3) . . . . ?
C15 C1AA C0AA O1 145.4(2) . . . . ?
C15 C1AA C0AA C18 30.1(3) . . . . ?
C15 C1AA C0AA C17 -98.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.625
_oxdiff_exptl_absorpt_empirical_full_min 0.523
####################################################################### 
# 
# 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_sn-sr-c4-zn_auto
_database_code_depnum_ccdc_archive 'CCDC 2357369'
loop_
_audit_author_name
_audit_author_address
'SAGRIKA RAJPUT'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2024-05-20
_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        ?
_chemical_formula_moiety         'C94 H130 N14 Zn2, C6 H6'
_chemical_formula_sum            'C100 H136 N14 Zn2'
_chemical_formula_weight         1664.96
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.7981(2)
_cell_length_b                   26.9412(4)
_cell_length_c                   13.2296(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.7890(10)
_cell_angle_gamma                90
_cell_volume                     4538.25(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23688
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.9660
_cell_measurement_theta_min      3.7180
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.816
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_preparation       'As per reaction scheme'
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35783
_diffrn_reflns_point_group_measured_fraction_full 0.849
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.071
_diffrn_reflns_theta_min         3.358
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  27.00   0.50    0.86    --  -38.50  79.00 101.00  180
  2  ω    -16.00  74.00   0.50    0.86    --   49.31 -79.00 -22.00  180
  3  ω     36.00 125.00   0.50    2.91    --  101.05 -79.00 -22.00  178
  4  ω    103.00 166.00   0.50    2.91    --  101.05  79.00 101.00  126
  5  ω    -42.00  28.00   0.50    0.86    --  -38.50  37.00-150.00  140
  6  ω    -42.00  28.00   0.50    0.86    --  -38.50  37.00 -90.00  140
  7  ω    -42.00  28.00   0.50    0.86    --  -38.50  37.00-180.00  140
  8  ω    103.00 166.00   0.50    2.91    --  101.05  77.00-120.00  126
  9  ω     97.00 164.00   0.50    2.91    --  101.05 125.00-150.00  134
 10  ω     37.00 106.00   0.50    2.91    --  101.05 -45.00 -30.00  138
 11  ω     33.00 106.00   0.50    2.91    --  101.05 -94.00-120.00  146
 12  ω     88.00 164.00   0.50    2.91    --  101.05  61.00  90.00  152
 13  ω     97.00 166.00   0.50    2.91    --  101.05  45.00 150.00  138
 14  ω     97.00 164.00   0.50    2.91    --  101.05 125.00 -60.00  134
 15  ω     93.00 170.00   0.50    2.91    --  101.05  15.00  30.00  154
 16  ω    105.00 131.00   0.50    2.91    --  101.05 125.00 -30.00   52
 17  ω    105.00 166.00   0.50    2.91    --  101.05  77.00  30.00  122
;
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.638
_reflns_Friedel_fraction_full    0.695
_reflns_Friedel_fraction_max     0.650
_reflns_number_gt                14565
_reflns_number_total             15258
_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 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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    
'olex2.solve 1.5-ac5-021 (Bourhis et al., 2015)'
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 5287 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.472(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1041
_refine_ls_number_reflns         15258
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.047
_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)+(0.0718P)²+4.5435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1311
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N8, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N6, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C02G) = Uanis(C02P) = Uanis(C014)
4. Rigid body (RIGU) restrains
 N8, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C00S(H00a,H00b), C010(H01a,H01b), C01C(H01g,H01h), C11(H6a,H6b), C01G(H01j,
 H01k), C01H(H01l,H01m), C01M(H01s,H01t), C01P(H01v,H01w), C01R(H01x,H01y),
 C01S(H01z,H), C01U(H01,Ha), C01V(H1,Hb), C024(H02a,H02b), C4(H11a,H11b),
 C02F(H02p,H02q), C02K(H02s,H02t), C02M(H02v,H02w), C02T(H10,Hk), C9(H4a,H4b),
 C6(H9a,H9b)
5.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N5(H5), C3(H8), N13(H13), N14(H14), C00N(H00N), C00Y(H00Y),
 C00Z(H00Z), C013(H013), C015(H015), C018(H018), C019(H019), C01A(H01f),
 C01E(H01i), C01I(H01n), C01L(H01r), C01O(H01u), C01T(H16), C01Z(H3),
 C020(H020), C023(H023), C026(H026), C02C(H17), C02D(H02l), C02I(H02r),
 C02J(H18), C02L(H02u), C02N(H02x), C02P(H02z), C014(H014), C02G(H02), C02S(H9),
  C02Y(H19), C031(H031), C8(H3a), C038(H038)
5.c Fitted hexagon refined as free rotating group:
 C02P(C014,C02G,C01Q,C00F,C011)
5.d Idealised Me refined as rotating group:
 C016(H01c,H01d,H01e), C01K(H01o,H01p,H01q), C01X(H2,Hc,Hd), C5(H12a,H12b,
 H12c), C027(H02c,H02d,H02e), C029(H02f,H02g,H02h), C02A(H02i,H02j,H02k),
 C02E(H02m,H02n,H02o), C02O(H02y,He,Hf), C02Q(H6,Hg,Hh), C02R(H7,Hi,Hj),
 C02U(H11,Hl,Hm), C02X(H12,Hn,Ho), C02Z(H15,Hp,Hq), C12(H7a,H7b,H7c), C7(H10a,
 H10b,H10c), C033(H03a,H03b,H03c), C10(H5a,H5b,H5c), C036(H03d,H03e,H03f),
 C037(H03g,H03h,H03i)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.22580(4) 0.44847(2) 0.28017(4) 0.01650(15) Uani 1 1 d . . . . .
Zn2 Zn 0.27919(4) 0.54910(2) 0.21754(4) 0.01579(14) Uani 1 1 d . . . . .
N8 N 0.3100(3) 0.47884(15) 0.1696(3) 0.0149(8) Uani 1 1 d . U . . .
N11 N 0.3988(3) 0.59599(16) 0.2542(3) 0.0175(8) Uani 1 1 d . . . . .
N4 N 0.0368(3) 0.32161(16) 0.2275(3) 0.0175(8) Uani 1 1 d . . . . .
H4 H -0.0235 0.3346 0.2029 0.021 Uiso 1 1 calc R U . . .
N5 N 0.3306(3) 0.32061(16) 0.4439(3) 0.0175(8) Uani 1 1 d . . . . .
H5 H 0.3904 0.3322 0.4735 0.021 Uiso 1 1 calc R U . . .
N2 N 0.2999(3) 0.40004(16) 0.3795(3) 0.0183(8) Uani 1 1 d . . . . .
N6 N 0.1906(3) 0.51914(15) 0.3254(3) 0.0156(8) Uani 1 1 d . U . . .
N10 N 0.2074(3) 0.59737(16) 0.1184(3) 0.0173(8) Uani 1 1 d . . . . .
N12 N 0.3063(3) 0.66790(16) 0.1828(3) 0.0158(8) Uani 1 1 d . . . . .
C13 C 0.3864(3) 0.64476(19) 0.2360(3) 0.0145(9) Uani 1 1 d . . . . .
N3 N 0.1958(3) 0.32979(16) 0.3175(3) 0.0144(8) Uani 1 1 d . . . . .
C8 C 0.3550(4) 0.4673(2) 0.1019(5) 0.0360(13) Uani 1 1 d . U . . .
H8 H 0.3783 0.4947 0.0648 0.043 Uiso 1 1 calc R U . . .
C00E C 0.0469(3) 0.2699(2) 0.2257(3) 0.0175(9) Uani 1 1 d . . . . .
N13 N 0.1713(3) 0.67777(16) 0.0582(3) 0.0188(8) Uani 1 1 d . . . . .
H13 H 0.1129 0.6655 0.0271 0.023 Uiso 1 1 calc R U . . .
N14 N 0.4655(3) 0.67592(16) 0.2739(3) 0.0159(8) Uani 1 1 d . . . . .
H14 H 0.5249 0.6627 0.3003 0.019 Uiso 1 1 calc R U . . .
C2 C 0.2732(3) 0.35293(18) 0.3778(3) 0.0137(9) Uani 1 1 d . . . . .
N1 N 0.1044(3) 0.40178(16) 0.2489(3) 0.0174(8) Uani 1 1 d . . . . .
C00K C 0.4404(3) 0.7536(2) 0.3632(4) 0.0202(10) Uani 1 1 d . . . . .
C00L C 0.3043(3) 0.2705(2) 0.4700(4) 0.0192(10) Uani 1 1 d . . . . .
C00M C 0.5097(4) 0.5691(2) 0.4069(4) 0.0250(11) Uani 1 1 d . . . . .
C00N C 0.4427(4) 0.8316(2) 0.2745(5) 0.0298(12) Uani 1 1 d . . . . .
H00N H 0.4384 0.8668 0.2753 0.036 Uiso 1 1 calc R U . . .
C00O C 0.4979(3) 0.57967(19) 0.3021(4) 0.0186(9) Uani 1 1 d . . . . .
N7 N 0.0870(4) 0.5777(2) 0.3974(4) 0.0425(13) Uani 1 1 d . . . . .
C00Q C 0.2140(4) 0.7409(2) -0.0623(4) 0.0231(10) Uani 1 1 d . . . . .
C00R C 0.1864(4) 0.76534(19) 0.1118(4) 0.0228(10) Uani 1 1 d . . . . .
C00S C 0.3394(4) 0.2412(3) 0.2952(5) 0.0341(13) Uani 1 1 d . . . . .
H00A H 0.3964 0.2661 0.2993 0.041 Uiso 1 1 calc R U . . .
H00B H 0.2780 0.2558 0.2542 0.041 Uiso 1 1 calc R U . . .
C00T C -0.0761(4) 0.4246(2) 0.2761(5) 0.0313(12) Uani 1 1 d . . . . .
C14 C 0.2308(3) 0.64600(19) 0.1218(3) 0.0173(10) Uani 1 1 d . . . . .
C00V C 0.0365(4) 0.2418(2) 0.3143(4) 0.0206(10) Uani 1 1 d . . . . .
C00W C 0.4658(3) 0.7560(2) 0.1836(4) 0.0206(10) Uani 1 1 d . . . . .
C00X C 0.1934(3) 0.7279(2) 0.0371(4) 0.0184(10) Uani 1 1 d . . . . .
C00Y C 0.2038(4) 0.8145(2) 0.0859(5) 0.0323(13) Uani 1 1 d . . . . .
H00Y H 0.2006 0.8397 0.1356 0.039 Uiso 1 1 calc R U . . .
C00Z C 0.0439(4) 0.1905(2) 0.3079(5) 0.0323(13) Uani 1 1 d . . . . .
H00Z H 0.0373 0.1711 0.3668 0.039 Uiso 1 1 calc R U . . .
C010 C 0.0688(5) 0.4263(3) 0.0350(4) 0.0343(13) Uani 1 1 d . . . . .
H01A H 0.1218 0.4023 0.0649 0.041 Uiso 1 1 calc R U . . .
H01B H 0.1042 0.4588 0.0308 0.041 Uiso 1 1 calc R U . . .
C012 C 0.4565(3) 0.72986(18) 0.2728(4) 0.0164(9) Uani 1 1 d . . . . .
C013 C 0.6071(4) 0.5520(2) 0.4521(4) 0.0334(12) Uani 1 1 d . . . . .
H013 H 0.6166 0.5451 0.5228 0.040 Uiso 1 1 calc R U . . .
C015 C -0.1734(4) 0.4418(3) 0.2369(6) 0.0435(15) Uani 1 1 d . . . . .
H015 H -0.2273 0.4458 0.2806 0.052 Uiso 1 1 calc R U . . .
C016 C 0.1225(5) 0.7949(3) 0.2806(5) 0.0479(17) Uani 1 1 d . . . . .
H01C H 0.0670 0.8139 0.2415 0.072 Uiso 1 1 calc R U . . .
H01D H 0.1827 0.8166 0.2997 0.072 Uiso 1 1 calc R U . . .
H01E H 0.0959 0.7817 0.3420 0.072 Uiso 1 1 calc R U . . .
C017 C 0.0035(4) 0.4197(2) 0.2079(4) 0.0250(11) Uani 1 1 d . . . . .
C018 C 0.0690(5) 0.1945(2) 0.1313(5) 0.0354(14) Uani 1 1 d . . . . .
H018 H 0.0796 0.1782 0.0695 0.043 Uiso 1 1 calc R U . . .
C019 C 0.2258(5) 0.8271(2) -0.0105(5) 0.0392(14) Uani 1 1 d . . . . .
H019 H 0.2391 0.8608 -0.0262 0.047 Uiso 1 1 calc R U . . .
C01A C 0.5453(4) 0.4365(2) 0.5360(4) 0.0363(13) Uani 1 1 d . . . . .
H01F H 0.6192 0.4350 0.5340 0.044 Uiso 1 1 calc R U . . .
N9 N 0.3826(5) 0.4207(2) 0.0632(4) 0.0487(14) Uani 1 1 d . . . . .
C01C C 0.3088(5) 0.5807(2) -0.0571(4) 0.0372(14) Uani 1 1 d . . . . .
H01G H 0.3461 0.5656 0.0046 0.045 Uiso 1 1 calc R U . . .
H01H H 0.3193 0.6170 -0.0521 0.045 Uiso 1 1 calc R U . . .
C6 C 0.1413(4) 0.6227(2) 0.3725(5) 0.0311(12) Uani 1 1 d . . . . .
H6A H 0.0990 0.6397 0.3159 0.037 Uiso 1 1 calc R U . . .
H6B H 0.2093 0.6135 0.3482 0.037 Uiso 1 1 calc R U . . .
C01E C 0.4566(4) 0.8073(2) 0.1852(4) 0.0268(11) Uani 1 1 d . . . . .
H01I H 0.4598 0.8257 0.1244 0.032 Uiso 1 1 calc R U . . .
C01F C 0.3099(4) 0.2321(2) 0.4004(4) 0.0267(11) Uani 1 1 d . . . . .
C01G C 0.0113(4) 0.2659(2) 0.4109(4) 0.0280(12) Uani 1 1 d . . . . .
H01J H 0.0505 0.2975 0.4206 0.034 Uiso 1 1 calc R U . . .
H01K H 0.0338 0.2439 0.4690 0.034 Uiso 1 1 calc R U . . .
C01H C 0.4900(4) 0.7306(2) 0.0865(4) 0.0253(11) Uani 1 1 d . . . . .
H01L H 0.4531 0.6983 0.0803 0.030 Uiso 1 1 calc R U . . .
H01M H 0.4636 0.7514 0.0276 0.030 Uiso 1 1 calc R U . . .
C01I C 0.2659(4) 0.2128(3) 0.5995(5) 0.0343(13) Uani 1 1 d . . . . .
H01N H 0.2518 0.2062 0.6674 0.041 Uiso 1 1 calc R U . . .
C01J C 0.2828(4) 0.2616(2) 0.5708(4) 0.0250(11) Uani 1 1 d . . . . .
C01K C -0.1087(4) 0.2764(3) 0.4085(4) 0.0391(15) Uani 1 1 d . . . . .
H01O H -0.1302 0.2996 0.3534 0.059 Uiso 1 1 calc R U . . .
H01P H -0.1236 0.2908 0.4735 0.059 Uiso 1 1 calc R U . . .
H01Q H -0.1476 0.2452 0.3972 0.059 Uiso 1 1 calc R U . . .
C01L C 0.4350(4) 0.8049(2) 0.3639(4) 0.0264(11) Uani 1 1 d . . . . .
H01R H 0.4261 0.8220 0.4253 0.032 Uiso 1 1 calc R U . . .
C01M C 0.2203(4) 0.7039(2) -0.1467(4) 0.0304(12) Uani 1 1 d . . . . .
H01S H 0.1705 0.7137 -0.2055 0.036 Uiso 1 1 calc R U . . .
H01T H 0.1987 0.6709 -0.1235 0.036 Uiso 1 1 calc R U . . .
C01N C 0.4794(4) 0.4180(3) 0.4557(4) 0.0340(13) Uani 1 1 d . . . . .
C01O C -0.1176(4) 0.4488(2) 0.0719(5) 0.0376(14) Uani 1 1 d . . . . .
H01U H -0.1333 0.4578 0.0026 0.045 Uiso 1 1 calc R U . . .
C01P C 0.4304(4) 0.7228(2) 0.4581(4) 0.0284(12) Uani 1 1 d . . . . .
H01V H 0.3779 0.6965 0.4405 0.034 Uiso 1 1 calc R U . . .
H01W H 0.4987 0.7062 0.4769 0.034 Uiso 1 1 calc R U . . .
C01R C -0.0511(5) 0.4103(3) 0.3854(5) 0.0390(14) Uani 1 1 d . . . . .
H01X H 0.0116 0.4295 0.4127 0.047 Uiso 1 1 calc R U . . .
H01Y H -0.0310 0.3748 0.3874 0.047 Uiso 1 1 calc R U . . .
C01S C 0.0729(4) 0.2785(3) 0.0406(4) 0.0322(13) Uani 1 1 d . . . . .
H01Z H 0.0043 0.2945 0.0210 0.039 Uiso 1 1 calc R U . . .
H H 0.1241 0.3051 0.0606 0.039 Uiso 1 1 calc R U . . .
C01T C -0.2361(5) 0.4508(4) -0.2421(7) 0.058(2) Uani 1 1 d . . . . .
H16 H -0.2080 0.4194 -0.2574 0.070 Uiso 1 1 calc R U . . .
C01U C 0.5288(4) 0.3941(3) 0.3651(4) 0.0384(13) Uani 1 1 d . . . . .
H01 H 0.5952 0.3773 0.3900 0.046 Uiso 1 1 calc R U . . .
HA H 0.4802 0.3689 0.3323 0.046 Uiso 1 1 calc R U . . .
C01V C 0.2757(4) 0.3025(3) 0.6485(4) 0.0323(13) Uani 1 1 d . . . . .
H1 H 0.3024 0.3339 0.6219 0.039 Uiso 1 1 calc R U . . .
HB H 0.3202 0.2938 0.7116 0.039 Uiso 1 1 calc R U . . .
C01W C 0.0621(4) 0.2463(2) 0.1330(4) 0.0243(11) Uani 1 1 d . . . . .
C01X C 0.3998(5) 0.7496(3) 0.5504(4) 0.0415(15) Uani 1 1 d . . . . .
H2 H 0.3329 0.7668 0.5334 0.062 Uiso 1 1 calc R U . . .
HC H 0.4542 0.7739 0.5731 0.062 Uiso 1 1 calc R U . . .
HD H 0.3924 0.7256 0.6049 0.062 Uiso 1 1 calc R U . . .
C1 C 0.1163(4) 0.35365(18) 0.2657(3) 0.0160(9) Uani 1 1 d . . . . .
C01Z C 0.2286(4) 0.7910(2) -0.0847(5) 0.0366(14) Uani 1 1 d . . . . .
H3 H 0.2406 0.8004 -0.1518 0.044 Uiso 1 1 calc R U . . .
C020 C -0.1933(4) 0.4533(2) 0.1360(6) 0.0477(18) Uani 1 1 d . . . . .
H020 H -0.2612 0.4645 0.1104 0.057 Uiso 1 1 calc R U . . .
C12 C 0.4333(5) 0.3349(2) 0.1097(4) 0.0423(13) Uani 1 1 d . . . . .
H12A H 0.4306 0.3232 0.0393 0.063 Uiso 1 1 calc R U . . .
H12B H 0.4166 0.3073 0.1537 0.063 Uiso 1 1 calc R U . . .
H12C H 0.5040 0.3473 0.1315 0.063 Uiso 1 1 calc R U . . .
C022 C -0.0161(4) 0.4312(2) 0.1050(4) 0.0258(11) Uani 1 1 d . . . . .
C023 C 0.3993(5) 0.45734(19) 0.6267(4) 0.0362(12) Uani 1 1 d . . . . .
H023 H 0.3734 0.4711 0.6854 0.043 Uiso 1 1 calc R U . . .
C024 C 0.5645(4) 0.5823(3) 0.1285(5) 0.0380(14) Uani 1 1 d . . . . .
H02A H 0.5228 0.6131 0.1168 0.046 Uiso 1 1 calc R U . . .
H02B H 0.5227 0.5547 0.0958 0.046 Uiso 1 1 calc R U . . .
C025 C 0.3708(4) 0.41791(19) 0.4624(3) 0.0224(10) Uani 1 1 d . . . . .
C026 C 0.6773(4) 0.5557(2) 0.2900(5) 0.0368(14) Uani 1 1 d . . . . .
H026 H 0.7353 0.5513 0.2513 0.044 Uiso 1 1 calc R U . . .
C027 C 0.0297(5) 0.4091(3) -0.0738(5) 0.0433(16) Uani 1 1 d . . . . .
H02C H 0.0899 0.4047 -0.1131 0.065 Uiso 1 1 calc R U . . .
H02D H -0.0177 0.4342 -0.1066 0.065 Uiso 1 1 calc R U . . .
H02E H -0.0078 0.3775 -0.0705 0.065 Uiso 1 1 calc R U . . .
C028 C 0.5815(4) 0.5727(2) 0.2417(4) 0.0267(11) Uani 1 1 d . . . . .
C029 C 0.4492(6) 0.5924(3) 0.5790(4) 0.0417(15) Uani 1 1 d . . . . .
H02F H 0.4817 0.6253 0.5794 0.063 Uiso 1 1 calc R U . . .
H02G H 0.4989 0.5686 0.6133 0.063 Uiso 1 1 calc R U . . .
H02H H 0.3858 0.5938 0.6147 0.063 Uiso 1 1 calc R U . . .
C02A C 0.6049(4) 0.7224(3) 0.0849(4) 0.0356(13) Uani 1 1 d . . . . .
H02I H 0.6180 0.7060 0.0213 0.053 Uiso 1 1 calc R U . . .
H02J H 0.6310 0.7015 0.1425 0.053 Uiso 1 1 calc R U . . .
H02K H 0.6415 0.7544 0.0897 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3545(5) 0.3761(2) 0.1167(5) 0.0359(13) Uani 1 1 d . . . . .
H11A H 0.2845 0.3645 0.0874 0.043 Uiso 1 1 calc R U . . .
H11B H 0.3498 0.3842 0.1890 0.043 Uiso 1 1 calc R U . . .
C02C C -0.2934(5) 0.4538(3) -0.1648(5) 0.0521(16) Uani 1 1 d . . . . .
H17 H -0.3074 0.4248 -0.1274 0.063 Uiso 1 1 calc R U . . .
C02D C 0.2905(4) 0.1838(2) 0.4351(5) 0.0375(14) Uani 1 1 d . . . . .
H02L H 0.2922 0.1568 0.3891 0.045 Uiso 1 1 calc R U . . .
C02E C 0.1629(5) 0.3097(4) 0.6723(6) 0.060(2) Uani 1 1 d . . . . .
H02M H 0.1202 0.3214 0.6113 0.090 Uiso 1 1 calc R U . . .
H02N H 0.1610 0.3343 0.7267 0.090 Uiso 1 1 calc R U . . .
H02O H 0.1349 0.2781 0.6943 0.090 Uiso 1 1 calc R U . . .
C02F C 0.4203(4) 0.5759(2) 0.4706(4) 0.0309(12) Uani 1 1 d . . . . .
H02P H 0.3818 0.5441 0.4719 0.037 Uiso 1 1 calc R U . . .
H02Q H 0.3714 0.6007 0.4369 0.037 Uiso 1 1 calc R U . . .
C02H C 0.3285(4) 0.4373(2) 0.5478(4) 0.0317(11) Uani 1 1 d . . . . .
C02I C 0.2690(4) 0.1743(3) 0.5333(5) 0.0403(15) Uani 1 1 d . . . . .
H02R H 0.2566 0.1413 0.5544 0.048 Uiso 1 1 calc R U . . .
C02J C -0.3328(5) 0.4991(2) -0.1386(4) 0.0454(13) Uani 1 1 d . . . . .
H18 H -0.3738 0.5019 -0.0828 0.054 Uiso 1 1 calc R U . . .
C02K C 0.2119(5) 0.4358(3) 0.5519(4) 0.0408(15) Uani 1 1 d . . . . .
H02S H 0.1783 0.4515 0.4891 0.049 Uiso 1 1 calc R U . . .
H02T H 0.1898 0.4006 0.5506 0.049 Uiso 1 1 calc R U . . .
C02L C 0.0606(5) 0.1666(2) 0.2176(5) 0.0388(15) Uani 1 1 d . . . . .
H02U H 0.0662 0.1315 0.2155 0.047 Uiso 1 1 calc R U . . .
C02M C 0.1570(4) 0.7518(2) 0.2155(4) 0.0282(12) Uani 1 1 d . . . . .
H02V H 0.2180 0.7353 0.2533 0.034 Uiso 1 1 calc R U . . .
H02W H 0.0991 0.7273 0.2071 0.034 Uiso 1 1 calc R U . . .
C02N C 0.6892(4) 0.5453(3) 0.3930(5) 0.0401(14) Uani 1 1 d . . . . .
H02X H 0.7547 0.5333 0.4236 0.048 Uiso 1 1 calc R U . . .
C02O C 0.3602(7) 0.5618(3) -0.1498(5) 0.065(2) Uani 1 1 d . . . . .
H02Y H 0.3299 0.5793 -0.2108 0.098 Uiso 1 1 calc R U . . .
HE H 0.3476 0.5261 -0.1580 0.098 Uiso 1 1 calc R U . . .
HF H 0.4360 0.5681 -0.1398 0.098 Uiso 1 1 calc R U . . .
C02P C 0.1325(3) 0.55150(16) -0.1426(2) 0.0484(10) Uani 1 1 d G . . . .
H02Z H 0.1650 0.5453 -0.2028 0.058 Uiso 1 1 calc R U . . .
C014 C 0.0260(3) 0.54211(16) -0.1402(2) 0.0484(10) Uani 1 1 d G . . . .
H014 H -0.0143 0.5295 -0.1989 0.058 Uiso 1 1 calc R U . . .
C02G C -0.0216(2) 0.55120(17) -0.0521(3) 0.0484(10) Uani 1 1 d G . . . .
H02 H -0.0944 0.5448 -0.0505 0.058 Uiso 1 1 calc R U . . .
C01Q C 0.0374(2) 0.56968(16) 0.0336(2) 0.0380(15) Uani 1 1 d G . . . .
C00F C 0.1439(2) 0.57907(15) 0.0313(2) 0.0245(11) Uani 1 1 d G . . . .
C011 C 0.1915(2) 0.56998(15) -0.0568(2) 0.0339(13) Uani 1 1 d G . . . .
C02Q C -0.1360(6) 0.4176(4) 0.4583(7) 0.072(3) Uani 1 1 d . . . . .
H6 H -0.1988 0.3986 0.4337 0.107 Uiso 1 1 calc R U . . .
HG H -0.1538 0.4529 0.4616 0.107 Uiso 1 1 calc R U . . .
HH H -0.1095 0.4059 0.5262 0.107 Uiso 1 1 calc R U . . .
C02R C 0.1692(7) 0.4603(4) 0.6408(5) 0.077(3) Uani 1 1 d . . . . .
H7 H 0.1907 0.4952 0.6441 0.116 Uiso 1 1 calc R U . . .
HI H 0.1966 0.4434 0.7036 0.116 Uiso 1 1 calc R U . . .
HJ H 0.0923 0.4582 0.6330 0.116 Uiso 1 1 calc R U . . .
C02S C 0.5051(5) 0.4569(2) 0.6181(4) 0.0401(13) Uani 1 1 d . . . . .
H9 H 0.5516 0.4711 0.6707 0.048 Uiso 1 1 calc R U . . .
C02T C -0.0143(4) 0.5740(2) 0.1317(4) 0.0370(12) Uani 1 1 d . . . . .
H10 H 0.0385 0.5675 0.1902 0.044 Uiso 1 1 calc R U . . .
HK H -0.0703 0.5487 0.1324 0.044 Uiso 1 1 calc R U . . .
C02U C 0.1071(6) 0.2530(4) -0.0517(5) 0.053(2) Uani 1 1 d . . . . .
H11 H 0.1111 0.2773 -0.1062 0.080 Uiso 1 1 calc R U . . .
HL H 0.0561 0.2271 -0.0743 0.080 Uiso 1 1 calc R U . . .
HM H 0.1763 0.2379 -0.0347 0.080 Uiso 1 1 calc R U . . .
C4 C -0.0186(4) 0.5825(2) 0.4305(5) 0.0458(14) Uani 1 1 d . . . . .
H4A H -0.0676 0.5603 0.3891 0.055 Uiso 1 1 calc R U . . .
H4B H -0.0435 0.6171 0.4194 0.055 Uiso 1 1 calc R U . . .
C9 C 0.4189(5) 0.4157(2) -0.0379(4) 0.0477(15) Uani 1 1 d . . . . .
H9A H 0.4430 0.4485 -0.0598 0.057 Uiso 1 1 calc R U . . .
H9B H 0.4800 0.3930 -0.0332 0.057 Uiso 1 1 calc R U . . .
C02X C 0.3296(6) 0.7003(4) -0.1803(5) 0.062(2) Uani 1 1 d . . . . .
H12 H 0.3310 0.6742 -0.2319 0.092 Uiso 1 1 calc R U . . .
HN H 0.3797 0.6921 -0.1218 0.092 Uiso 1 1 calc R U . . .
HO H 0.3488 0.7321 -0.2091 0.092 Uiso 1 1 calc R U . . .
C02Y C -0.2531(5) 0.5381(3) -0.2730(5) 0.0470(17) Uani 1 1 d . . . . .
H19 H -0.2375 0.5675 -0.3082 0.056 Uiso 1 1 calc R U . . .
C02Z C -0.0613(5) 0.6253(3) 0.1427(5) 0.0496(16) Uani 1 1 d . . . . .
H15 H -0.1115 0.6324 0.0835 0.074 Uiso 1 1 calc R U . . .
HP H -0.0052 0.6502 0.1473 0.074 Uiso 1 1 calc R U . . .
HQ H -0.0976 0.6264 0.2045 0.074 Uiso 1 1 calc R U . . .
C7 C 0.1610(5) 0.6574(2) 0.4564(5) 0.0503(15) Uani 1 1 d . . . . .
H7A H 0.2044 0.6849 0.4360 0.075 Uiso 1 1 calc R U . . .
H7B H 0.1977 0.6403 0.5150 0.075 Uiso 1 1 calc R U . . .
H7C H 0.0940 0.6705 0.4749 0.075 Uiso 1 1 calc R U . . .
C031 C -0.3113(5) 0.5404(2) -0.1956(4) 0.0444(13) Uani 1 1 d . . . . .
H031 H -0.3394 0.5716 -0.1785 0.053 Uiso 1 1 calc R U . . .
C10 C 0.3393(6) 0.3969(3) -0.1155(5) 0.0596(18) Uani 1 1 d . . . . .
H10A H 0.3707 0.3922 -0.1795 0.089 Uiso 1 1 calc R U . . .
H10B H 0.2815 0.4208 -0.1258 0.089 Uiso 1 1 calc R U . . .
H10C H 0.3125 0.3650 -0.0933 0.089 Uiso 1 1 calc R U . . .
C033 C 0.6652(5) 0.5876(3) 0.0774(5) 0.0503(17) Uani 1 1 d . . . . .
H03A H 0.6488 0.6009 0.0087 0.075 Uiso 1 1 calc R U . . .
H03B H 0.6986 0.5550 0.0735 0.075 Uiso 1 1 calc R U . . .
H03C H 0.7132 0.6103 0.1170 0.075 Uiso 1 1 calc R U . . .
C3 C 0.1261(5) 0.5290(2) 0.3678(4) 0.0348(12) Uani 1 1 d . U . . .
H3A H 0.0878 0.5015 0.3898 0.042 Uiso 1 1 calc R U . . .
C5 C -0.0191(5) 0.5693(3) 0.5420(5) 0.0560(17) Uani 1 1 d . . . . .
H5A H -0.0227 0.5331 0.5493 0.084 Uiso 1 1 calc R U . . .
H5B H -0.0802 0.5845 0.5687 0.084 Uiso 1 1 calc R U . . .
H5C H 0.0453 0.5816 0.5801 0.084 Uiso 1 1 calc R U . . .
C036 C 0.3750(6) 0.1962(3) 0.2396(5) 0.0535(19) Uani 1 1 d . . . . .
H03D H 0.3958 0.2063 0.1734 0.080 Uiso 1 1 calc R U . . .
H03E H 0.3172 0.1722 0.2297 0.080 Uiso 1 1 calc R U . . .
H03F H 0.4350 0.1808 0.2798 0.080 Uiso 1 1 calc R U . . .
C037 C 0.5501(5) 0.4336(2) 0.2888(4) 0.0430(13) Uani 1 1 d . . . . .
H03G H 0.5811 0.4183 0.2316 0.065 Uiso 1 1 calc R U . . .
H03H H 0.5990 0.4582 0.3213 0.065 Uiso 1 1 calc R U . . .
H03I H 0.4841 0.4500 0.2640 0.065 Uiso 1 1 calc R U . . .
C038 C -0.2142(5) 0.4915(3) -0.3032(5) 0.0496(15) Uani 1 1 d . . . . .
H038 H -0.1760 0.4880 -0.3607 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn2 2.9356(6) . ?
Zn1 N8 2.070(4) . ?
Zn1 N2 2.019(4) . ?
Zn1 N6 2.059(4) . ?
Zn1 N1 2.010(4) . ?
Zn2 N8 2.047(4) . ?
Zn2 N11 2.006(4) . ?
Zn2 N6 2.073(4) . ?
Zn2 N10 2.004(4) . ?
N8 C8 1.156(7) . ?
N11 C13 1.342(7) . ?
N11 C00O 1.429(6) . ?
N4 H4 0.8800 . ?
N4 C00E 1.400(7) . ?
N4 C1 1.389(6) . ?
N5 H5 0.8800 . ?
N5 C2 1.391(6) . ?
N5 C00L 1.441(6) . ?
N2 C2 1.314(7) . ?
N2 C025 1.434(6) . ?
N6 C3 1.078(7) . ?
N10 C14 1.344(7) . ?
N10 C00F 1.428(4) . ?
N12 C13 1.339(6) . ?
N12 C14 1.332(6) . ?
C13 N14 1.370(6) . ?
N3 C2 1.358(6) . ?
N3 C1 1.334(6) . ?
C8 H8 0.9500 . ?
C8 N9 1.414(7) . ?
C00E C00V 1.412(7) . ?
C00E C01W 1.412(7) . ?
N13 H13 0.8800 . ?
N13 C14 1.376(6) . ?
N13 C00X 1.415(7) . ?
N14 H14 0.8800 . ?
N14 C012 1.458(6) . ?
N1 C017 1.433(6) . ?
N1 C1 1.322(7) . ?
C00K C012 1.391(7) . ?
C00K C01L 1.383(8) . ?
C00K C01P 1.521(7) . ?
C00L C01F 1.393(8) . ?
C00L C01J 1.408(7) . ?
C00M C00O 1.409(7) . ?
C00M C013 1.404(7) . ?
C00M C02F 1.499(8) . ?
C00N H00N 0.9500 . ?
C00N C01E 1.379(9) . ?
C00N C01L 1.396(8) . ?
C00O C028 1.412(7) . ?
N7 C6 1.453(8) . ?
N7 C4 1.468(7) . ?
N7 C3 1.471(8) . ?
C00Q C00X 1.411(7) . ?
C00Q C01M 1.506(8) . ?
C00Q C01Z 1.398(8) . ?
C00R C00X 1.421(7) . ?
C00R C00Y 1.391(8) . ?
C00R C02M 1.503(8) . ?
C00S H00A 0.9900 . ?
C00S H00B 0.9900 . ?
C00S C01F 1.499(8) . ?
C00S C036 1.512(9) . ?
C00T C015 1.380(8) . ?
C00T C017 1.434(8) . ?
C00T C01R 1.499(9) . ?
C00V C00Z 1.389(9) . ?
C00V C01G 1.497(7) . ?
C00W C012 1.389(7) . ?
C00W C01E 1.385(8) . ?
C00W C01H 1.515(7) . ?
C00Y H00Y 0.9500 . ?
C00Y C019 1.376(9) . ?
C00Z H00Z 0.9500 . ?
C00Z C02L 1.391(9) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C022 1.503(9) . ?
C010 C027 1.546(8) . ?
C013 H013 0.9500 . ?
C013 C02N 1.383(9) . ?
C015 H015 0.9500 . ?
C015 C020 1.369(11) . ?
C016 H01C 0.9800 . ?
C016 H01D 0.9800 . ?
C016 H01E 0.9800 . ?
C016 C02M 1.536(8) . ?
C017 C022 1.393(8) . ?
C018 H018 0.9500 . ?
C018 C01W 1.396(9) . ?
C018 C02L 1.381(10) . ?
C019 H019 0.9500 . ?
C019 C01Z 1.385(10) . ?
C01A H01F 0.9500 . ?
C01A C01N 1.381(7) . ?
C01A C02S 1.363(9) . ?
N9 C11 1.458(8) . ?
N9 C9 1.466(7) . ?
C01C H01G 0.9900 . ?
C01C H01H 0.9900 . ?
C01C C02O 1.536(8) . ?
C01C C011 1.529(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.454(8) . ?
C01E H01I 0.9500 . ?
C01F C02D 1.411(9) . ?
C01G H01J 0.9900 . ?
C01G H01K 0.9900 . ?
C01G C01K 1.558(8) . ?
C01H H01L 0.9900 . ?
C01H H01M 0.9900 . ?
C01H C02A 1.490(7) . ?
C01I H01N 0.9500 . ?
C01I C01J 1.390(8) . ?
C01I C02I 1.363(10) . ?
C01J C01V 1.516(9) . ?
C01K H01O 0.9800 . ?
C01K H01P 0.9800 . ?
C01K H01Q 0.9800 . ?
C01L H01R 0.9500 . ?
C01M H01S 0.9900 . ?
C01M H01T 0.9900 . ?
C01M C02X 1.513(9) . ?
C01N C01U 1.550(9) . ?
C01N C025 1.401(7) . ?
C01O H01U 0.9500 . ?
C01O C020 1.356(10) . ?
C01O C022 1.409(7) . ?
C01P H01V 0.9900 . ?
C01P H01W 0.9900 . ?
C01P C01X 1.503(8) . ?
C01R H01X 0.9900 . ?
C01R H01Y 0.9900 . ?
C01R C02Q 1.537(8) . ?
C01S H01Z 0.9900 . ?
C01S H 0.9900 . ?
C01S C01W 1.518(8) . ?
C01S C02U 1.504(8) . ?
C01T H16 0.9500 . ?
C01T C02C 1.321(11) . ?
C01T C038 1.406(12) . ?
C01U H01 0.9900 . ?
C01U HA 0.9900 . ?
C01U C037 1.510(8) . ?
C01V H1 0.9900 . ?
C01V HB 0.9900 . ?
C01V C02E 1.520(9) . ?
C01X H2 0.9800 . ?
C01X HC 0.9800 . ?
C01X HD 0.9800 . ?
C01Z H3 0.9500 . ?
C020 H020 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.510(8) . ?
C023 H023 0.9500 . ?
C023 C02H 1.417(7) . ?
C023 C02S 1.370(9) . ?
C024 H02A 0.9900 . ?
C024 H02B 0.9900 . ?
C024 C028 1.515(8) . ?
C024 C033 1.522(8) . ?
C025 C02H 1.403(7) . ?
C026 H026 0.9500 . ?
C026 C028 1.400(8) . ?
C026 C02N 1.385(9) . ?
C027 H02C 0.9800 . ?
C027 H02D 0.9800 . ?
C027 H02E 0.9800 . ?
C029 H02F 0.9800 . ?
C029 H02G 0.9800 . ?
C029 H02H 0.9800 . ?
C029 C02F 1.511(8) . ?
C02A H02I 0.9800 . ?
C02A H02J 0.9800 . ?
C02A H02K 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C02C H17 0.9500 . ?
C02C C02J 1.378(10) . ?
C02D H02L 0.9500 . ?
C02D C02I 1.378(10) . ?
C02E H02M 0.9800 . ?
C02E H02N 0.9800 . ?
C02E H02O 0.9800 . ?
C02F H02P 0.9900 . ?
C02F H02Q 0.9900 . ?
C02H C02K 1.500(8) . ?
C02I H02R 0.9500 . ?
C02J H18 0.9500 . ?
C02J C031 1.389(9) . ?
C02K H02S 0.9900 . ?
C02K H02T 0.9900 . ?
C02K C02R 1.499(8) . ?
C02L H02U 0.9500 . ?
C02M H02V 0.9900 . ?
C02M H02W 0.9900 . ?
C02N H02X 0.9500 . ?
C02O H02Y 0.9800 . ?
C02O HE 0.9800 . ?
C02O HF 0.9800 . ?
C02P H02Z 0.9500 . ?
C02P C014 1.3900 . ?
C02P C011 1.3900 . ?
C014 H014 0.9500 . ?
C014 C02G 1.3900 . ?
C02G H02 0.9500 . ?
C02G C01Q 1.3900 . ?
C01Q C00F 1.3900 . ?
C01Q C02T 1.519(6) . ?
C00F C011 1.3900 . ?
C02Q H6 0.9800 . ?
C02Q HG 0.9800 . ?
C02Q HH 0.9800 . ?
C02R H7 0.9800 . ?
C02R HI 0.9800 . ?
C02R HJ 0.9800 . ?
C02S H9 0.9500 . ?
C02T H10 0.9900 . ?
C02T HK 0.9900 . ?
C02T C02Z 1.520(10) . ?
C02U H11 0.9800 . ?
C02U HL 0.9800 . ?
C02U HM 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.519(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.462(10) . ?
C02X H12 0.9800 . ?
C02X HN 0.9800 . ?
C02X HO 0.9800 . ?
C02Y H19 0.9500 . ?
C02Y C031 1.327(10) . ?
C02Y C038 1.423(10) . ?
C02Z H15 0.9800 . ?
C02Z HP 0.9800 . ?
C02Z HQ 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C031 H031 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C033 H03A 0.9800 . ?
C033 H03B 0.9800 . ?
C033 H03C 0.9800 . ?
C3 H3A 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C036 H03D 0.9800 . ?
C036 H03E 0.9800 . ?
C036 H03F 0.9800 . ?
C037 H03G 0.9800 . ?
C037 H03H 0.9800 . ?
C037 H03I 0.9800 . ?
C038 H038 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Zn1 Zn2 44.20(12) . . ?
N2 Zn1 Zn2 132.31(12) . . ?
N2 Zn1 N8 118.14(16) . . ?
N2 Zn1 N6 120.70(16) . . ?
N6 Zn1 Zn2 44.92(11) . . ?
N6 Zn1 N8 89.09(16) . . ?
N1 Zn1 Zn2 135.83(12) . . ?
N1 Zn1 N8 123.29(15) . . ?
N1 Zn1 N2 91.83(17) . . ?
N1 Zn1 N6 116.83(16) . . ?
N8 Zn2 Zn1 44.84(11) . . ?
N8 Zn2 N6 89.34(16) . . ?
N11 Zn2 Zn1 134.99(12) . . ?
N11 Zn2 N8 119.44(16) . . ?
N11 Zn2 N6 122.38(15) . . ?
N6 Zn2 Zn1 44.53(12) . . ?
N10 Zn2 Zn1 132.82(11) . . ?
N10 Zn2 N8 119.16(16) . . ?
N10 Zn2 N11 92.19(16) . . ?
N10 Zn2 N6 117.18(16) . . ?
Zn2 N8 Zn1 90.97(17) . . ?
C8 N8 Zn1 141.0(4) . . ?
C8 N8 Zn2 127.9(4) . . ?
C13 N11 Zn2 120.0(3) . . ?
C13 N11 C00O 117.6(4) . . ?
C00O N11 Zn2 122.3(3) . . ?
C00E N4 H4 118.0 . . ?
C1 N4 H4 118.0 . . ?
C1 N4 C00E 124.0(4) . . ?
C2 N5 H5 116.0 . . ?
C2 N5 C00L 128.0(4) . . ?
C00L N5 H5 116.0 . . ?
C2 N2 Zn1 120.6(3) . . ?
C2 N2 C025 118.8(4) . . ?
C025 N2 Zn1 120.0(3) . . ?
Zn1 N6 Zn2 90.55(17) . . ?
C3 N6 Zn1 125.5(4) . . ?
C3 N6 Zn2 139.8(4) . . ?
C14 N10 Zn2 121.6(3) . . ?
C14 N10 C00F 118.1(4) . . ?
C00F N10 Zn2 119.3(3) . . ?
C14 N12 C13 125.6(4) . . ?
N11 C13 N14 117.7(4) . . ?
N12 C13 N11 128.3(4) . . ?
N12 C13 N14 113.9(4) . . ?
C1 N3 C2 123.6(4) . . ?
N8 C8 H8 113.5 . . ?
N8 C8 N9 132.9(5) . . ?
N9 C8 H8 113.5 . . ?
N4 C00E C00V 120.1(4) . . ?
N4 C00E C01W 119.0(4) . . ?
C01W C00E C00V 120.8(5) . . ?
C14 N13 H13 116.4 . . ?
C14 N13 C00X 127.3(4) . . ?
C00X N13 H13 116.4 . . ?
C13 N14 H14 118.2 . . ?
C13 N14 C012 123.5(4) . . ?
C012 N14 H14 118.2 . . ?
N2 C2 N5 118.2(4) . . ?
N2 C2 N3 128.8(4) . . ?
N3 C2 N5 112.9(4) . . ?
C017 N1 Zn1 121.0(3) . . ?
C1 N1 Zn1 120.4(3) . . ?
C1 N1 C017 118.6(4) . . ?
C012 C00K C01P 119.4(5) . . ?
C01L C00K C012 118.5(5) . . ?
C01L C00K C01P 122.1(5) . . ?
C01F C00L N5 120.6(4) . . ?
C01F C00L C01J 121.8(5) . . ?
C01J C00L N5 117.4(5) . . ?
C00O C00M C02F 121.0(4) . . ?
C013 C00M C00O 119.2(5) . . ?
C013 C00M C02F 119.8(5) . . ?
C01E C00N H00N 119.8 . . ?
C01E C00N C01L 120.5(5) . . ?
C01L C00N H00N 119.8 . . ?
C00M C00O N11 120.1(4) . . ?
C00M C00O C028 121.1(5) . . ?
C028 C00O N11 118.7(4) . . ?
C6 N7 C4 118.0(5) . . ?
C6 N7 C3 120.1(4) . . ?
C4 N7 C3 120.4(5) . . ?
C00X C00Q C01M 123.8(5) . . ?
C01Z C00Q C00X 118.6(5) . . ?
C01Z C00Q C01M 117.6(5) . . ?
C00X C00R C02M 120.2(5) . . ?
C00Y C00R C00X 118.7(5) . . ?
C00Y C00R C02M 121.1(5) . . ?
H00A C00S H00B 107.4 . . ?
C01F C00S H00A 108.3 . . ?
C01F C00S H00B 108.3 . . ?
C01F C00S C036 115.9(6) . . ?
C036 C00S H00A 108.3 . . ?
C036 C00S H00B 108.3 . . ?
C015 C00T C017 117.7(6) . . ?
C015 C00T C01R 123.1(5) . . ?
C017 C00T C01R 119.2(5) . . ?
N10 C14 N13 118.5(4) . . ?
N12 C14 N10 126.7(4) . . ?
N12 C14 N13 114.7(5) . . ?
C00E C00V C01G 121.6(5) . . ?
C00Z C00V C00E 117.9(5) . . ?
C00Z C00V C01G 120.4(5) . . ?
C012 C00W C01H 122.2(5) . . ?
C01E C00W C012 118.6(5) . . ?
C01E C00W C01H 119.2(5) . . ?
N13 C00X C00R 120.8(4) . . ?
C00Q C00X N13 118.7(5) . . ?
C00Q C00X C00R 120.3(5) . . ?
C00R C00Y H00Y 119.5 . . ?
C019 C00Y C00R 121.1(6) . . ?
C019 C00Y H00Y 119.5 . . ?
C00V C00Z H00Z 119.0 . . ?
C00V C00Z C02L 122.0(6) . . ?
C02L C00Z H00Z 119.0 . . ?
H01A C010 H01B 107.6 . . ?
C022 C010 H01A 108.7 . . ?
C022 C010 H01B 108.7 . . ?
C022 C010 C027 114.4(5) . . ?
C027 C010 H01A 108.7 . . ?
C027 C010 H01B 108.7 . . ?
C00K C012 N14 118.0(4) . . ?
C00W C012 N14 120.1(4) . . ?
C00W C012 C00K 121.9(5) . . ?
C00M C013 H013 120.2 . . ?
C02N C013 C00M 119.6(5) . . ?
C02N C013 H013 120.2 . . ?
C00T C015 H015 119.5 . . ?
C020 C015 C00T 120.9(6) . . ?
C020 C015 H015 119.5 . . ?
H01C C016 H01D 109.5 . . ?
H01C C016 H01E 109.5 . . ?
H01D C016 H01E 109.5 . . ?
C02M C016 H01C 109.5 . . ?
C02M C016 H01D 109.5 . . ?
C02M C016 H01E 109.5 . . ?
N1 C017 C00T 117.5(5) . . ?
C022 C017 N1 120.8(5) . . ?
C022 C017 C00T 121.7(5) . . ?
C01W C018 H018 119.4 . . ?
C02L C018 H018 119.4 . . ?
C02L C018 C01W 121.3(6) . . ?
C00Y C019 H019 119.8 . . ?
C00Y C019 C01Z 120.4(6) . . ?
C01Z C019 H019 119.8 . . ?
C01N C01A H01F 119.7 . . ?
C02S C01A H01F 119.7 . . ?
C02S C01A C01N 120.5(5) . . ?
C8 N9 C11 118.3(4) . . ?
C8 N9 C9 121.8(5) . . ?
C11 N9 C9 118.8(5) . . ?
H01G C01C H01H 107.4 . . ?
C02O C01C H01G 108.3 . . ?
C02O C01C H01H 108.3 . . ?
C011 C01C H01G 108.3 . . ?
C011 C01C H01H 108.3 . . ?
C011 C01C C02O 116.1(5) . . ?
N7 C6 H6A 108.7 . . ?
N7 C6 H6B 108.7 . . ?
N7 C6 C7 114.4(5) . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C00N C01E C00W 120.3(5) . . ?
C00N C01E H01I 119.8 . . ?
C00W C01E H01I 119.8 . . ?
C00L C01F C00S 121.8(5) . . ?
C00L C01F C02D 116.7(5) . . ?
C02D C01F C00S 121.5(6) . . ?
C00V C01G H01J 109.4 . . ?
C00V C01G H01K 109.4 . . ?
C00V C01G C01K 111.0(4) . . ?
H01J C01G H01K 108.0 . . ?
C01K C01G H01J 109.4 . . ?
C01K C01G H01K 109.4 . . ?
C00W C01H H01L 109.3 . . ?
C00W C01H H01M 109.3 . . ?
H01L C01H H01M 108.0 . . ?
C02A C01H C00W 111.5(4) . . ?
C02A C01H H01L 109.3 . . ?
C02A C01H H01M 109.3 . . ?
C01J C01I H01N 119.0 . . ?
C02I C01I H01N 119.0 . . ?
C02I C01I C01J 121.9(6) . . ?
C00L C01J C01V 123.3(5) . . ?
C01I C01J C00L 118.1(6) . . ?
C01I C01J C01V 118.6(5) . . ?
C01G C01K H01O 109.5 . . ?
C01G C01K H01P 109.5 . . ?
C01G C01K H01Q 109.5 . . ?
H01O C01K H01P 109.5 . . ?
H01O C01K H01Q 109.5 . . ?
H01P C01K H01Q 109.5 . . ?
C00K C01L C00N 120.1(5) . . ?
C00K C01L H01R 120.0 . . ?
C00N C01L H01R 120.0 . . ?
C00Q C01M H01S 109.1 . . ?
C00Q C01M H01T 109.1 . . ?
C00Q C01M C02X 112.4(5) . . ?
H01S C01M H01T 107.9 . . ?
C02X C01M H01S 109.1 . . ?
C02X C01M H01T 109.1 . . ?
C01A C01N C01U 118.7(5) . . ?
C01A C01N C025 119.0(5) . . ?
C025 C01N C01U 122.1(4) . . ?
C020 C01O H01U 119.0 . . ?
C020 C01O C022 122.0(6) . . ?
C022 C01O H01U 119.0 . . ?
C00K C01P H01V 108.0 . . ?
C00K C01P H01W 108.0 . . ?
H01V C01P H01W 107.2 . . ?
C01X C01P C00K 117.3(6) . . ?
C01X C01P H01V 108.0 . . ?
C01X C01P H01W 108.0 . . ?
C00T C01R H01X 107.7 . . ?
C00T C01R H01Y 107.7 . . ?
C00T C01R C02Q 118.5(6) . . ?
H01X C01R H01Y 107.1 . . ?
C02Q C01R H01X 107.7 . . ?
C02Q C01R H01Y 107.7 . . ?
H01Z C01S H 107.3 . . ?
C01W C01S H01Z 108.1 . . ?
C01W C01S H 108.1 . . ?
C02U C01S H01Z 108.1 . . ?
C02U C01S H 108.1 . . ?
C02U C01S C01W 116.8(6) . . ?
C02C C01T H16 118.1 . . ?
C02C C01T C038 123.8(8) . . ?
C038 C01T H16 118.1 . . ?
C01N C01U H01 109.7 . . ?
C01N C01U HA 109.7 . . ?
H01 C01U HA 108.2 . . ?
C037 C01U C01N 109.8(6) . . ?
C037 C01U H01 109.7 . . ?
C037 C01U HA 109.7 . . ?
C01J C01V H1 109.5 . . ?
C01J C01V HB 109.5 . . ?
C01J C01V C02E 110.9(5) . . ?
H1 C01V HB 108.0 . . ?
C02E C01V H1 109.5 . . ?
C02E C01V HB 109.5 . . ?
C00E C01W C01S 118.3(5) . . ?
C018 C01W C00E 118.6(5) . . ?
C018 C01W C01S 123.1(5) . . ?
C01P C01X H2 109.5 . . ?
C01P C01X HC 109.5 . . ?
C01P C01X HD 109.5 . . ?
H2 C01X HC 109.5 . . ?
H2 C01X HD 109.5 . . ?
HC C01X HD 109.5 . . ?
N3 C1 N4 112.3(4) . . ?
N1 C1 N4 118.8(4) . . ?
N1 C1 N3 128.9(4) . . ?
C00Q C01Z H3 119.6 . . ?
C019 C01Z C00Q 120.9(6) . . ?
C019 C01Z H3 119.6 . . ?
C015 C020 H020 119.5 . . ?
C01O C020 C015 121.0(5) . . ?
C01O C020 H020 119.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C017 C022 C010 120.8(5) . . ?
C017 C022 C01O 116.6(5) . . ?
C01O C022 C010 122.6(5) . . ?
C02H C023 H023 120.0 . . ?
C02S C023 H023 120.0 . . ?
C02S C023 C02H 120.0(5) . . ?
H02A C024 H02B 107.6 . . ?
C028 C024 H02A 108.7 . . ?
C028 C024 H02B 108.7 . . ?
C028 C024 C033 114.3(5) . . ?
C033 C024 H02A 108.7 . . ?
C033 C024 H02B 108.7 . . ?
C01N C025 N2 120.5(4) . . ?
C01N C025 C02H 121.0(4) . . ?
C02H C025 N2 118.4(4) . . ?
C028 C026 H026 119.4 . . ?
C02N C026 H026 119.4 . . ?
C02N C026 C028 121.2(5) . . ?
C010 C027 H02C 109.5 . . ?
C010 C027 H02D 109.5 . . ?
C010 C027 H02E 109.5 . . ?
H02C C027 H02D 109.5 . . ?
H02C C027 H02E 109.5 . . ?
H02D C027 H02E 109.5 . . ?
C00O C028 C024 119.7(5) . . ?
C026 C028 C00O 117.7(5) . . ?
C026 C028 C024 122.6(5) . . ?
H02F C029 H02G 109.5 . . ?
H02F C029 H02H 109.5 . . ?
H02G C029 H02H 109.5 . . ?
C02F C029 H02F 109.5 . . ?
C02F C029 H02G 109.5 . . ?
C02F C029 H02H 109.5 . . ?
C01H C02A H02I 109.5 . . ?
C01H C02A H02J 109.5 . . ?
C01H C02A H02K 109.5 . . ?
H02I C02A H02J 109.5 . . ?
H02I C02A H02K 109.5 . . ?
H02J C02A H02K 109.5 . . ?
N9 C11 C12 112.2(5) . . ?
N9 C11 H11A 109.2 . . ?
N9 C11 H11B 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C01T C02C H17 120.2 . . ?
C01T C02C C02J 119.6(7) . . ?
C02J C02C H17 120.2 . . ?
C01F C02D H02L 118.8 . . ?
C02I C02D C01F 122.4(6) . . ?
C02I C02D H02L 118.8 . . ?
C01V C02E H02M 109.5 . . ?
C01V C02E H02N 109.5 . . ?
C01V C02E H02O 109.5 . . ?
H02M C02E H02N 109.5 . . ?
H02M C02E H02O 109.5 . . ?
H02N C02E H02O 109.5 . . ?
C00M C02F C029 116.2(5) . . ?
C00M C02F H02P 108.2 . . ?
C00M C02F H02Q 108.2 . . ?
C029 C02F H02P 108.2 . . ?
C029 C02F H02Q 108.2 . . ?
H02P C02F H02Q 107.4 . . ?
C023 C02H C02K 123.3(5) . . ?
C025 C02H C023 117.7(5) . . ?
C025 C02H C02K 119.0(4) . . ?
C01I C02I C02D 119.1(6) . . ?
C01I C02I H02R 120.5 . . ?
C02D C02I H02R 120.5 . . ?
C02C C02J H18 120.8 . . ?
C02C C02J C031 118.5(6) . . ?
C031 C02J H18 120.8 . . ?
C02H C02K H02S 108.0 . . ?
C02H C02K H02T 108.0 . . ?
H02S C02K H02T 107.2 . . ?
C02R C02K C02H 117.3(6) . . ?
C02R C02K H02S 108.0 . . ?
C02R C02K H02T 108.0 . . ?
C00Z C02L H02U 120.3 . . ?
C018 C02L C00Z 119.3(6) . . ?
C018 C02L H02U 120.3 . . ?
C00R C02M C016 116.1(6) . . ?
C00R C02M H02V 108.3 . . ?
C00R C02M H02W 108.3 . . ?
C016 C02M H02V 108.3 . . ?
C016 C02M H02W 108.3 . . ?
H02V C02M H02W 107.4 . . ?
C013 C02N C026 121.1(5) . . ?
C013 C02N H02X 119.5 . . ?
C026 C02N H02X 119.5 . . ?
C01C C02O H02Y 109.5 . . ?
C01C C02O HE 109.5 . . ?
C01C C02O HF 109.5 . . ?
H02Y C02O HE 109.5 . . ?
H02Y C02O HF 109.5 . . ?
HE C02O HF 109.5 . . ?
C014 C02P H02Z 120.0 . . ?
C014 C02P C011 120.0 . . ?
C011 C02P H02Z 120.0 . . ?
C02P C014 H014 120.0 . . ?
C02G C014 C02P 120.0 . . ?
C02G C014 H014 120.0 . . ?
C014 C02G H02 120.0 . . ?
C01Q C02G C014 120.0 . . ?
C01Q C02G H02 120.0 . . ?
C02G C01Q C00F 120.0 . . ?
C02G C01Q C02T 118.5(3) . . ?
C00F C01Q C02T 121.2(3) . . ?
C01Q C00F N10 121.6(3) . . ?
C01Q C00F C011 120.0 . . ?
C011 C00F N10 118.4(3) . . ?
C02P C011 C01C 121.2(3) . . ?
C00F C011 C01C 118.8(3) . . ?
C00F C011 C02P 120.0 . . ?
C01R C02Q H6 109.5 . . ?
C01R C02Q HG 109.5 . . ?
C01R C02Q HH 109.5 . . ?
H6 C02Q HG 109.5 . . ?
H6 C02Q HH 109.5 . . ?
HG C02Q HH 109.5 . . ?
C02K C02R H7 109.5 . . ?
C02K C02R HI 109.5 . . ?
C02K C02R HJ 109.5 . . ?
H7 C02R HI 109.5 . . ?
H7 C02R HJ 109.5 . . ?
HI C02R HJ 109.5 . . ?
C01A C02S C023 121.7(4) . . ?
C01A C02S H9 119.2 . . ?
C023 C02S H9 119.2 . . ?
C01Q C02T H10 109.4 . . ?
C01Q C02T HK 109.4 . . ?
C01Q C02T C02Z 111.3(4) . . ?
H10 C02T HK 108.0 . . ?
C02Z C02T H10 109.4 . . ?
C02Z C02T HK 109.4 . . ?
C01S C02U H11 109.5 . . ?
C01S C02U HL 109.5 . . ?
C01S C02U HM 109.5 . . ?
H11 C02U HL 109.5 . . ?
H11 C02U HM 109.5 . . ?
HL C02U HM 109.5 . . ?
N7 C4 H4A 109.4 . . ?
N7 C4 H4B 109.4 . . ?
N7 C4 C5 111.3(5) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
N9 C9 H9A 108.7 . . ?
N9 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 N9 114.2(6) . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C01M C02X H12 109.5 . . ?
C01M C02X HN 109.5 . . ?
C01M C02X HO 109.5 . . ?
H12 C02X HN 109.5 . . ?
H12 C02X HO 109.5 . . ?
HN C02X HO 109.5 . . ?
C031 C02Y H19 120.1 . . ?
C031 C02Y C038 119.8(7) . . ?
C038 C02Y H19 120.1 . . ?
C02T C02Z H15 109.5 . . ?
C02T C02Z HP 109.5 . . ?
C02T C02Z HQ 109.5 . . ?
H15 C02Z HP 109.5 . . ?
H15 C02Z HQ 109.5 . . ?
HP C02Z HQ 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C02J C031 H031 118.7 . . ?
C02Y C031 C02J 122.6(7) . . ?
C02Y C031 H031 118.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C024 C033 H03A 109.5 . . ?
C024 C033 H03B 109.5 . . ?
C024 C033 H03C 109.5 . . ?
H03A C033 H03B 109.5 . . ?
H03A C033 H03C 109.5 . . ?
H03B C033 H03C 109.5 . . ?
N6 C3 N7 131.1(5) . . ?
N6 C3 H3A 114.4 . . ?
N7 C3 H3A 114.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C00S C036 H03D 109.5 . . ?
C00S C036 H03E 109.5 . . ?
C00S C036 H03F 109.5 . . ?
H03D C036 H03E 109.5 . . ?
H03D C036 H03F 109.5 . . ?
H03E C036 H03F 109.5 . . ?
C01U C037 H03G 109.5 . . ?
C01U C037 H03H 109.5 . . ?
C01U C037 H03I 109.5 . . ?
H03G C037 H03H 109.5 . . ?
H03G C037 H03I 109.5 . . ?
H03H C037 H03I 109.5 . . ?
C01T C038 C02Y 115.6(7) . . ?
C01T C038 H038 122.2 . . ?
C02Y C038 H038 122.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N8 C8 N9 -5.8(12) . . . . ?
Zn1 N2 C2 N5 176.4(3) . . . . ?
Zn1 N2 C2 N3 -2.3(7) . . . . ?
Zn1 N2 C025 C01N -98.3(5) . . . . ?
Zn1 N2 C025 C02H 78.8(5) . . . . ?
Zn1 N6 C3 N7 -174.2(5) . . . . ?
Zn1 N1 C017 C00T -102.1(5) . . . . ?
Zn1 N1 C017 C022 78.9(6) . . . . ?
Zn1 N1 C1 N4 -169.1(3) . . . . ?
Zn1 N1 C1 N3 12.2(7) . . . . ?
Zn2 N8 C8 N9 178.6(5) . . . . ?
Zn2 N11 C13 N12 -9.6(6) . . . . ?
Zn2 N11 C13 N14 171.9(3) . . . . ?
Zn2 N11 C00O C00M -77.8(5) . . . . ?
Zn2 N11 C00O C028 99.7(5) . . . . ?
Zn2 N6 C3 N7 -24.9(11) . . . . ?
Zn2 N10 C14 N12 5.2(6) . . . . ?
Zn2 N10 C14 N13 -173.5(3) . . . . ?
Zn2 N10 C00F C01Q 89.8(3) . . . . ?
Zn2 N10 C00F C011 -89.3(3) . . . . ?
N8 C8 N9 C11 -2.3(11) . . . . ?
N8 C8 N9 C9 165.5(7) . . . . ?
N11 C13 N14 C012 -170.8(4) . . . . ?
N11 C00O C028 C024 -0.2(8) . . . . ?
N11 C00O C028 C026 -178.8(5) . . . . ?
N4 C00E C00V C00Z 178.1(4) . . . . ?
N4 C00E C00V C01G 2.1(7) . . . . ?
N4 C00E C01W C018 -178.2(5) . . . . ?
N4 C00E C01W C01S 3.3(7) . . . . ?
N5 C00L C01F C00S -2.2(7) . . . . ?
N5 C00L C01F C02D 175.4(4) . . . . ?
N5 C00L C01J C01I -174.7(4) . . . . ?
N5 C00L C01J C01V 6.1(7) . . . . ?
N2 C025 C02H C023 -176.6(5) . . . . ?
N2 C025 C02H C02K 3.7(7) . . . . ?
N10 C00F C011 C01C -0.9(5) . . . . ?
N10 C00F C011 C02P 179.1(4) . . . . ?
N12 C13 N14 C012 10.4(6) . . . . ?
C13 N11 C00O C00M 100.6(6) . . . . ?
C13 N11 C00O C028 -81.8(6) . . . . ?
C13 N12 C14 N10 15.3(7) . . . . ?
C13 N12 C14 N13 -165.9(4) . . . . ?
C13 N14 C012 C00K 103.3(5) . . . . ?
C13 N14 C012 C00W -77.8(6) . . . . ?
C8 N9 C11 C12 -147.7(6) . . . . ?
C8 N9 C9 C10 -102.3(8) . . . . ?
C00E N4 C1 N3 -11.8(6) . . . . ?
C00E N4 C1 N1 169.3(4) . . . . ?
C00E C00V C00Z C02L -0.2(8) . . . . ?
C00E C00V C01G C01K 80.9(6) . . . . ?
C2 N5 C00L C01F 72.4(6) . . . . ?
C2 N5 C00L C01J -113.4(5) . . . . ?
C2 N2 C025 C01N 91.1(6) . . . . ?
C2 N2 C025 C02H -91.8(6) . . . . ?
C2 N3 C1 N4 -167.3(4) . . . . ?
C2 N3 C1 N1 11.4(7) . . . . ?
N1 C017 C022 C010 -1.6(8) . . . . ?
N1 C017 C022 C01O -179.7(5) . . . . ?
C00L N5 C2 N2 166.7(4) . . . . ?
C00L N5 C2 N3 -14.4(6) . . . . ?
C00L C01F C02D C02I -1.3(8) . . . . ?
C00L C01J C01V C02E 109.4(7) . . . . ?
C00M C00O C028 C024 177.4(5) . . . . ?
C00M C00O C028 C026 -1.2(8) . . . . ?
C00M C013 C02N C026 0.8(10) . . . . ?
C00O N11 C13 N12 171.9(4) . . . . ?
C00O N11 C13 N14 -6.6(6) . . . . ?
C00O C00M C013 C02N -0.8(9) . . . . ?
C00O C00M C02F C029 -146.2(6) . . . . ?
C00R C00Y C019 C01Z 1.5(8) . . . . ?
C00S C01F C02D C02I 176.3(5) . . . . ?
C00T C015 C020 C01O -1.1(10) . . . . ?
C00T C017 C022 C010 179.3(5) . . . . ?
C00T C017 C022 C01O 1.2(8) . . . . ?
C14 N10 C00F C01Q -101.2(4) . . . . ?
C14 N10 C00F C011 79.7(5) . . . . ?
C14 N12 C13 N11 -12.8(7) . . . . ?
C14 N12 C13 N14 165.8(4) . . . . ?
C14 N13 C00X C00Q 114.5(5) . . . . ?
C14 N13 C00X C00R -70.8(6) . . . . ?
C00V C00E C01W C018 -1.3(7) . . . . ?
C00V C00E C01W C01S -179.9(4) . . . . ?
C00V C00Z C02L C018 -0.8(9) . . . . ?
C00X N13 C14 N10 -168.1(4) . . . . ?
C00X N13 C14 N12 13.0(7) . . . . ?
C00X C00Q C01M C02X -113.9(6) . . . . ?
C00X C00Q C01Z C019 1.7(8) . . . . ?
C00X C00R C00Y C019 1.1(8) . . . . ?
C00X C00R C02M C016 -164.1(5) . . . . ?
C00Y C00R C00X N13 -176.9(4) . . . . ?
C00Y C00R C00X C00Q -2.3(7) . . . . ?
C00Y C00R C02M C016 13.8(8) . . . . ?
C00Y C019 C01Z C00Q -2.9(9) . . . . ?
C00Z C00V C01G C01K -95.0(6) . . . . ?
C012 C00K C01L C00N 1.9(7) . . . . ?
C012 C00K C01P C01X -172.6(5) . . . . ?
C012 C00W C01E C00N 2.6(7) . . . . ?
C012 C00W C01H C02A -83.5(6) . . . . ?
C013 C00M C00O N11 178.5(5) . . . . ?
C013 C00M C00O C028 1.0(8) . . . . ?
C013 C00M C02F C029 33.6(9) . . . . ?
C015 C00T C017 N1 -179.9(5) . . . . ?
C015 C00T C017 C022 -0.9(9) . . . . ?
C015 C00T C01R C02Q -3.1(10) . . . . ?
C017 N1 C1 N4 10.6(6) . . . . ?
C017 N1 C1 N3 -168.0(5) . . . . ?
C017 C00T C015 C020 0.7(9) . . . . ?
C017 C00T C01R C02Q 177.8(6) . . . . ?
C01A C01N C01U C037 -87.2(6) . . . . ?
C01A C01N C025 N2 178.6(5) . . . . ?
C01A C01N C025 C02H 1.6(8) . . . . ?
C6 N7 C4 C5 -111.0(6) . . . . ?
C6 N7 C3 N6 -2.8(10) . . . . ?
C01E C00N C01L C00K -0.6(8) . . . . ?
C01E C00W C012 N14 179.8(4) . . . . ?
C01E C00W C012 C00K -1.3(7) . . . . ?
C01E C00W C01H C02A 94.0(6) . . . . ?
C01F C00L C01J C01I -0.6(7) . . . . ?
C01F C00L C01J C01V -179.8(5) . . . . ?
C01F C02D C02I C01I 0.3(8) . . . . ?
C01G C00V C00Z C02L 175.8(5) . . . . ?
C01H C00W C012 N14 -2.7(7) . . . . ?
C01H C00W C012 C00K 176.2(4) . . . . ?
C01H C00W C01E C00N -175.0(4) . . . . ?
C01I C01J C01V C02E -69.8(7) . . . . ?
C01J C00L C01F C00S -176.2(4) . . . . ?
C01J C00L C01F C02D 1.4(7) . . . . ?
C01J C01I C02I C02D 0.6(9) . . . . ?
C01L C00K C012 N14 178.0(4) . . . . ?
C01L C00K C012 C00W -0.9(7) . . . . ?
C01L C00K C01P C01X 8.1(7) . . . . ?
C01L C00N C01E C00W -1.7(8) . . . . ?
C01M C00Q C00X N13 -3.8(7) . . . . ?
C01M C00Q C00X C00R -178.5(4) . . . . ?
C01M C00Q C01Z C019 -178.9(5) . . . . ?
C01N C01A C02S C023 3.6(8) . . . . ?
C01N C025 C02H C023 0.4(7) . . . . ?
C01N C025 C02H C02K -179.3(5) . . . . ?
C01P C00K C012 N14 -1.3(6) . . . . ?
C01P C00K C012 C00W 179.8(4) . . . . ?
C01P C00K C01L C00N -178.9(5) . . . . ?
C01R C00T C015 C020 -178.4(6) . . . . ?
C01R C00T C017 N1 -0.8(8) . . . . ?
C01R C00T C017 C022 178.3(5) . . . . ?
C01T C02C C02J C031 0.5(9) . . . . ?
C01U C01N C025 N2 -6.6(8) . . . . ?
C01U C01N C025 C02H 176.4(5) . . . . ?
C01W C00E C00V C00Z 1.2(7) . . . . ?
C01W C00E C00V C01G -174.7(4) . . . . ?
C01W C018 C02L C00Z 0.7(9) . . . . ?
C1 N4 C00E C00V 80.0(6) . . . . ?
C1 N4 C00E C01W -103.1(5) . . . . ?
C1 N3 C2 N5 164.0(4) . . . . ?
C1 N3 C2 N2 -17.2(7) . . . . ?
C1 N1 C017 C00T 78.2(6) . . . . ?
C1 N1 C017 C022 -100.9(6) . . . . ?
C01Z C00Q C00X N13 175.6(4) . . . . ?
C01Z C00Q C00X C00R 0.9(7) . . . . ?
C01Z C00Q C01M C02X 66.8(7) . . . . ?
C020 C01O C022 C010 -179.6(6) . . . . ?
C020 C01O C022 C017 -1.6(9) . . . . ?
C022 C01O C020 C015 1.5(10) . . . . ?
C023 C02H C02K C02R 4.7(10) . . . . ?
C025 N2 C2 N5 -13.0(6) . . . . ?
C025 N2 C2 N3 168.2(4) . . . . ?
C025 C01N C01U C037 98.0(6) . . . . ?
C025 C02H C02K C02R -175.6(6) . . . . ?
C027 C010 C022 C017 145.0(6) . . . . ?
C027 C010 C022 C01O -37.0(9) . . . . ?
C028 C026 C02N C013 -1.1(10) . . . . ?
C11 N9 C9 C10 65.5(8) . . . . ?
C02C C01T C038 C02Y 3.6(10) . . . . ?
C02C C02J C031 C02Y -1.1(9) . . . . ?
C02F C00M C00O N11 -1.7(8) . . . . ?
C02F C00M C00O C028 -179.2(5) . . . . ?
C02F C00M C013 C02N 179.4(6) . . . . ?
C02H C023 C02S C01A -1.5(8) . . . . ?
C02I C01I C01J C00L -0.5(8) . . . . ?
C02I C01I C01J C01V 178.8(5) . . . . ?
C02L C018 C01W C00E 0.3(8) . . . . ?
C02L C018 C01W C01S 178.8(5) . . . . ?
C02M C00R C00X N13 1.1(7) . . . . ?
C02M C00R C00X C00Q 175.7(4) . . . . ?
C02M C00R C00Y C019 -176.8(5) . . . . ?
C02N C026 C028 C00O 1.3(9) . . . . ?
C02N C026 C028 C024 -177.3(6) . . . . ?
C02O C01C C011 C02P -9.9(7) . . . . ?
C02O C01C C011 C00F 170.1(5) . . . . ?
C02P C014 C02G C01Q 0.0 . . . . ?
C014 C02P C011 C01C 180.0(4) . . . . ?
C014 C02P C011 C00F 0.0 . . . . ?
C014 C02G C01Q C00F 0.0 . . . . ?
C014 C02G C01Q C02T -173.7(4) . . . . ?
C02G C01Q C00F N10 -179.1(4) . . . . ?
C02G C01Q C00F C011 0.0 . . . . ?
C02G C01Q C02T C02Z -93.0(5) . . . . ?
C01Q C00F C011 C01C -180.0(4) . . . . ?
C01Q C00F C011 C02P 0.0 . . . . ?
C00F N10 C14 N12 -163.5(4) . . . . ?
C00F N10 C14 N13 17.7(6) . . . . ?
C00F C01Q C02T C02Z 93.4(5) . . . . ?
C011 C02P C014 C02G 0.0 . . . . ?
C02S C01A C01N C01U -178.6(5) . . . . ?
C02S C01A C01N C025 -3.6(8) . . . . ?
C02S C023 C02H C025 -0.5(8) . . . . ?
C02S C023 C02H C02K 179.2(6) . . . . ?
C02T C01Q C00F N10 -5.6(5) . . . . ?
C02T C01Q C00F C011 173.5(5) . . . . ?
C02U C01S C01W C00E 169.9(5) . . . . ?
C02U C01S C01W C018 -8.5(8) . . . . ?
C4 N7 C6 C7 61.3(8) . . . . ?
C4 N7 C3 N6 163.1(6) . . . . ?
C9 N9 C11 C12 44.2(8) . . . . ?
C031 C02Y C038 C01T -4.0(9) . . . . ?
C033 C024 C028 C00O 163.7(6) . . . . ?
C033 C024 C028 C026 -17.7(9) . . . . ?
C3 N7 C6 C7 -132.5(6) . . . . ?
C3 N7 C4 C5 82.9(7) . . . . ?
C036 C00S C01F C00L 161.7(5) . . . . ?
C036 C00S C01F C02D -15.7(8) . . . . ?
C038 C01T C02C C02J -1.9(10) . . . . ?
C038 C02Y C031 C02J 2.9(9) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
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Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.818
_oxdiff_exptl_absorpt_empirical_full_min 0.720
# start Validation Reply Form
_vrf_PLAT987_sn-sr-c4-zn_auto    
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PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Searched for twin laws but no twin law found.
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