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

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

data_aj1937
_database_code_depnum_ccdc_archive 'CCDC 2341734'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-05-22 downloaded from the CCDC.
;
_audit_creation_date             2024-03-19
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H47 N4 P Se Zn'
_chemical_formula_sum            'C31 H47 N4 P Se Zn'
_chemical_formula_weight         650.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Se Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.0079(4)
_cell_length_b                   16.5327(4)
_cell_length_c                   18.6878(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.609(4)
_cell_angle_gamma                90
_cell_volume                     3275.57(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9554
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.8630
_cell_measurement_theta_min      2.7120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1358.7
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26776
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.911
_diffrn_reflns_theta_min         2.711
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00  92.00   0.50   85.22    --    7.10  77.00-150.00   82
  2  ω     62.00  96.00   0.50   85.22    --    7.10  77.00 -30.00   68
  3  ω    -52.00  10.00   0.50   85.22    --   -7.50 -82.00 150.00  124
  4  ω    -21.00  35.00   0.50   85.22    --   -7.50 -82.00  30.00  112
  5  ω    -60.00 -31.00   0.50   85.22    --   -7.50 -82.00  30.00   58
  6  ω    -37.00  36.00   0.50   85.22    --   -7.50  57.00 -90.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0085854000
_diffrn_orient_matrix_UB_12      0.0424842000
_diffrn_orient_matrix_UB_13      -0.0033669000
_diffrn_orient_matrix_UB_21      -0.0613102000
_diffrn_orient_matrix_UB_22      -0.0059453000
_diffrn_orient_matrix_UB_23      -0.0239454000
_diffrn_orient_matrix_UB_31      -0.0253420000
_diffrn_orient_matrix_UB_32      0.0000158000
_diffrn_orient_matrix_UB_33      0.0311238000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5458
_reflns_number_total             7524
_reflns_odcompleteness_completeness 99.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.700
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         7524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.026
_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)+(0.0388P)²+2.6476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C16(H16), C17(H17), C27(H27), C28(H28), C29(H29),
 C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_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 0.38352(3) 0.34475(2) 0.37296(2) 0.04123(12) Uani 1 1 d . . . . .
Se1 Se 0.60394(3) 0.37673(2) 0.38031(2) 0.03994(12) Uani 0.9901(16) 1 d . . . .
.
P1 P 0.54764(6) 0.28534(4) 0.29112(4) 0.02754(16) Uani 1 1 d . . . . .
N1 N 0.40400(19) 0.26856(12) 0.29567(11) 0.0299(5) Uani 1 1 d . . . . .
N2 N 0.6235(2) 0.20401(13) 0.29427(12) 0.0342(5) Uani 1 1 d . . . . .
N3 N 0.8430(2) 0.17405(15) 0.30717(14) 0.0446(6) Uani 1 1 d . . . . .
N4 N 0.7033(2) 0.12113(15) 0.21174(14) 0.0454(6) Uani 1 1 d . . . . .
C1 C 0.2693(3) 0.3882(2) 0.4268(2) 0.0646(10) Uani 1 1 d . . . . .
H1A H 0.186852 0.395794 0.392180 0.078 Uiso 1 1 calc R U . . .
H1B H 0.260265 0.348898 0.463534 0.078 Uiso 1 1 calc R U . . .
C2 C 0.3110(5) 0.4658(3) 0.4646(3) 0.0938(16) Uani 1 1 d . . . . .
H2A H 0.329187 0.503417 0.429702 0.141 Uiso 1 1 calc R U . . .
H2B H 0.385534 0.457138 0.504504 0.141 Uiso 1 1 calc R U . . .
H2C H 0.245357 0.487255 0.484024 0.141 Uiso 1 1 calc R U . . .
C3 C 0.3350(2) 0.19467(15) 0.27725(14) 0.0303(6) Uani 1 1 d . . . . .
C4 C 0.3559(2) 0.13030(16) 0.32823(15) 0.0357(6) Uani 1 1 d . . . . .
C5 C 0.2844(3) 0.06010(18) 0.30869(18) 0.0459(7) Uani 1 1 d . . . . .
H5 H 0.298058 0.016815 0.341682 0.055 Uiso 1 1 calc R U . . .
C6 C 0.1948(3) 0.05334(19) 0.24218(19) 0.0507(8) Uani 1 1 d . . . . .
H6 H 0.149972 0.005370 0.229778 0.061 Uiso 1 1 calc R U . . .
C7 C 0.1714(3) 0.1172(2) 0.19401(17) 0.0461(7) Uani 1 1 d . . . . .
H7 H 0.108989 0.112524 0.149375 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2387(2) 0.18865(17) 0.21039(15) 0.0368(6) Uani 1 1 d . . . . .
C9 C 0.4492(3) 0.13498(18) 0.40480(16) 0.0416(7) Uani 1 1 d . . . . .
H9 H 0.496574 0.185528 0.407160 0.050 Uiso 1 1 calc R U . . .
C10 C 0.5438(3) 0.0659(2) 0.41960(19) 0.0588(9) Uani 1 1 d . . . . .
H10A H 0.499896 0.015394 0.417565 0.088 Uiso 1 1 calc R U . . .
H10B H 0.601392 0.072429 0.467940 0.088 Uiso 1 1 calc R U . . .
H10C H 0.589795 0.066189 0.382655 0.088 Uiso 1 1 calc R U . . .
C11 C 0.3784(3) 0.1388(2) 0.46475(18) 0.0576(9) Uani 1 1 d . . . . .
H11A H 0.322987 0.184746 0.455998 0.086 Uiso 1 1 calc R U . . .
H11B H 0.437792 0.143766 0.512674 0.086 Uiso 1 1 calc R U . . .
H11C H 0.329807 0.090280 0.463230 0.086 Uiso 1 1 calc R U . . .
C12 C 0.2061(3) 0.2593(2) 0.15755(17) 0.0532(8) Uani 1 1 d . . . . .
H12 H 0.284323 0.289134 0.160757 0.064 Uiso 1 1 calc R U . . .
C13 C 0.1508(4) 0.2352(3) 0.07593(19) 0.0760(12) Uani 1 1 d . . . . .
H13A H 0.204902 0.196026 0.062160 0.114 Uiso 1 1 calc R U . . .
H13B H 0.144490 0.282143 0.044958 0.114 Uiso 1 1 calc R U . . .
H13C H 0.068517 0.212178 0.069635 0.114 Uiso 1 1 calc R U . . .
C14 C 0.1177(4) 0.3159(2) 0.1823(2) 0.0788(12) Uani 1 1 d . . . . .
H14A H 0.037510 0.289936 0.175999 0.118 Uiso 1 1 calc R U . . .
H14B H 0.106864 0.364322 0.152957 0.118 Uiso 1 1 calc R U . . .
H14C H 0.152618 0.329319 0.233724 0.118 Uiso 1 1 calc R U . . .
C15 C 0.7167(3) 0.17091(16) 0.27213(16) 0.0366(6) Uani 1 1 d . . . . .
C16 C 0.9063(3) 0.1276(2) 0.2669(2) 0.0650(10) Uani 1 1 d . . . . .
H16 H 0.993228 0.120593 0.278139 0.078 Uiso 1 1 calc R U . . .
C17 C 0.8223(3) 0.0949(2) 0.2097(2) 0.0652(10) Uani 1 1 d . . . . .
H17 H 0.839910 0.060549 0.174381 0.078 Uiso 1 1 calc R U . . .
C18 C 0.9072(3) 0.2175(2) 0.37729(19) 0.0508(8) Uani 1 1 d . . . . .
C19 C 1.0433(3) 0.1883(2) 0.4046(2) 0.0733(11) Uani 1 1 d . . . . .
H19A H 1.044406 0.130488 0.409666 0.110 Uiso 1 1 calc R U . . .
H19B H 1.082447 0.212463 0.451916 0.110 Uiso 1 1 calc R U . . .
H19C H 1.088745 0.203525 0.369477 0.110 Uiso 1 1 calc R U . . .
C20 C 0.9090(3) 0.3076(2) 0.3610(2) 0.0645(10) Uani 1 1 d . . . . .
H20A H 0.954916 0.316721 0.324755 0.097 Uiso 1 1 calc R U . . .
H20B H 0.949194 0.336053 0.405909 0.097 Uiso 1 1 calc R U . . .
H20C H 0.824105 0.326765 0.342112 0.097 Uiso 1 1 calc R U . . .
C21 C 0.8396(3) 0.1983(2) 0.43730(18) 0.0577(9) Uani 1 1 d . . . . .
H21A H 0.755574 0.219792 0.422621 0.087 Uiso 1 1 calc R U . . .
H21B H 0.885142 0.222294 0.483518 0.087 Uiso 1 1 calc R U . . .
H21C H 0.836019 0.140732 0.443267 0.087 Uiso 1 1 calc R U . . .
C22 C 0.5828(3) 0.0882(2) 0.16173(18) 0.0499(8) Uani 1 1 d . . . . .
C23 C 0.6133(4) 0.0375(3) 0.1008(2) 0.0787(12) Uani 1 1 d . . . . .
H23A H 0.660022 0.069624 0.074593 0.118 Uiso 1 1 calc R U . . .
H23B H 0.536240 0.019496 0.066763 0.118 Uiso 1 1 calc R U . . .
H23C H 0.662709 -0.008513 0.122519 0.118 Uiso 1 1 calc R U . . .
C24 C 0.4955(3) 0.1555(2) 0.1262(2) 0.0659(10) Uani 1 1 d . . . . .
H24A H 0.468554 0.184520 0.163725 0.099 Uiso 1 1 calc R U . . .
H24B H 0.423241 0.133284 0.090804 0.099 Uiso 1 1 calc R U . . .
H24C H 0.538841 0.191752 0.101339 0.099 Uiso 1 1 calc R U . . .
C25 C 0.5222(4) 0.0345(2) 0.2092(2) 0.0706(11) Uani 1 1 d . . . . .
H25A H 0.578382 -0.009101 0.229826 0.106 Uiso 1 1 calc R U . . .
H25B H 0.444364 0.012826 0.178918 0.106 Uiso 1 1 calc R U . . .
H25C H 0.505747 0.065986 0.248752 0.106 Uiso 1 1 calc R U . . .
C26 C 0.5581(3) 0.34273(16) 0.20890(15) 0.0364(6) Uani 1 1 d . . . . .
C27 C 0.6651(3) 0.3388(2) 0.18320(18) 0.0543(8) Uani 1 1 d . . . . .
H27 H 0.729369 0.302763 0.204860 0.065 Uiso 1 1 calc R U . . .
C28 C 0.6766(4) 0.3882(2) 0.1254(2) 0.0675(10) Uani 1 1 d . . . . .
H28 H 0.749294 0.385407 0.109142 0.081 Uiso 1 1 calc R U . . .
C29 C 0.5844(4) 0.4399(2) 0.0925(2) 0.0683(10) Uani 1 1 d . . . . .
H29 H 0.593032 0.472695 0.053756 0.082 Uiso 1 1 calc R U . . .
C30 C 0.4774(4) 0.4440(2) 0.11657(19) 0.0603(9) Uani 1 1 d . . . . .
H30 H 0.412788 0.479086 0.093351 0.072 Uiso 1 1 calc R U . . .
C31 C 0.4647(3) 0.39682(17) 0.17461(17) 0.0453(7) Uani 1 1 d . . . . .
H31 H 0.392425 0.401301 0.191051 0.054 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 Se1 2.4508(4) . ?
Zn1 P1 2.8380(7) . ?
Zn1 N1 1.974(2) . ?
Zn1 C1 1.947(3) . ?
Se1 P1 2.2111(7) . ?
P1 N1 1.630(2) . ?
P1 N2 1.576(2) . ?
P1 C26 1.836(3) . ?
N1 C3 1.431(3) . ?
N2 C15 1.323(3) . ?
N3 C15 1.370(4) . ?
N3 C16 1.387(4) . ?
N3 C18 1.495(4) . ?
N4 C15 1.372(4) . ?
N4 C17 1.390(4) . ?
N4 C22 1.504(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.476(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.405(4) . ?
C3 C8 1.408(4) . ?
C4 C5 1.394(4) . ?
C4 C9 1.522(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(4) . ?
C8 C12 1.510(4) . ?
C9 H9 0.9800 . ?
C9 C10 1.520(4) . ?
C9 C11 1.529(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9800 . ?
C12 C13 1.535(5) . ?
C12 C14 1.508(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.326(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.526(4) . ?
C18 C20 1.521(5) . ?
C18 C21 1.536(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.522(4) . ?
C22 C24 1.504(5) . ?
C22 C25 1.530(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.388(4) . ?
C26 C31 1.382(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.343(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.370(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.373(4) . ?
C31 H31 0.9300 . ?

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
Se1 Zn1 P1 48.751(16) . . ?
N1 Zn1 Se1 82.67(6) . . ?
N1 Zn1 P1 33.95(6) . . ?
C1 Zn1 Se1 131.21(11) . . ?
C1 Zn1 P1 178.18(13) . . ?
C1 Zn1 N1 146.11(12) . . ?
P1 Se1 Zn1 74.80(2) . . ?
Se1 P1 Zn1 56.445(17) . . ?
N1 P1 Zn1 42.58(7) . . ?
N1 P1 Se1 98.98(8) . . ?
N1 P1 C26 114.31(12) . . ?
N2 P1 Zn1 133.09(8) . . ?
N2 P1 Se1 121.12(9) . . ?
N2 P1 N1 111.39(11) . . ?
N2 P1 C26 108.69(12) . . ?
C26 P1 Zn1 117.67(9) . . ?
C26 P1 Se1 102.12(9) . . ?
P1 N1 Zn1 103.47(11) . . ?
C3 N1 Zn1 124.26(16) . . ?
C3 N1 P1 126.34(16) . . ?
C15 N2 P1 142.1(2) . . ?
C15 N3 C16 108.3(3) . . ?
C15 N3 C18 128.1(2) . . ?
C16 N3 C18 123.6(3) . . ?
C15 N4 C17 108.4(3) . . ?
C15 N4 C22 127.6(2) . . ?
C17 N4 C22 123.4(3) . . ?
Zn1 C1 H1A 108.8 . . ?
Zn1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 Zn1 114.0(3) . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 120.3(2) . . ?
C4 C3 C8 119.7(2) . . ?
C8 C3 N1 119.9(2) . . ?
C3 C4 C9 123.0(2) . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 C9 118.6(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C3 C8 C12 121.0(3) . . ?
C7 C8 C3 119.1(3) . . ?
C7 C8 C12 119.8(3) . . ?
C4 C9 H9 107.6 . . ?
C4 C9 C11 110.1(2) . . ?
C10 C9 C4 112.9(3) . . ?
C10 C9 H9 107.6 . . ?
C10 C9 C11 110.9(3) . . ?
C11 C9 H9 107.6 . . ?
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 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12 107.4 . . ?
C8 C12 C13 114.2(3) . . ?
C13 C12 H12 107.4 . . ?
C14 C12 C8 109.8(3) . . ?
C14 C12 H12 107.4 . . ?
C14 C12 C13 110.5(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 N3 127.4(3) . . ?
N2 C15 N4 125.8(3) . . ?
N3 C15 N4 106.6(2) . . ?
N3 C16 H16 125.7 . . ?
C17 C16 N3 108.7(3) . . ?
C17 C16 H16 125.7 . . ?
N4 C17 H17 126.0 . . ?
C16 C17 N4 108.0(3) . . ?
C16 C17 H17 126.0 . . ?
N3 C18 C19 109.3(3) . . ?
N3 C18 C20 108.9(3) . . ?
N3 C18 C21 109.4(2) . . ?
C19 C18 C21 108.3(3) . . ?
C20 C18 C19 108.2(3) . . ?
C20 C18 C21 112.6(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C23 109.3(3) . . ?
N4 C22 C24 111.0(3) . . ?
N4 C22 C25 107.4(3) . . ?
C23 C22 C25 109.5(3) . . ?
C24 C22 C23 108.7(3) . . ?
C24 C22 C25 111.0(3) . . ?
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 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 P1 121.0(2) . . ?
C31 C26 P1 121.1(2) . . ?
C31 C26 C27 117.7(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.5(3) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(3) . . ?
C31 C30 H30 119.7 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.8(3) . . ?
C30 C31 H31 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 P1 N1 C3 -153.5(3) . . . . ?
Zn1 P1 N2 C15 -164.3(3) . . . . ?
Zn1 P1 C26 C27 154.7(2) . . . . ?
Zn1 P1 C26 C31 -19.4(3) . . . . ?
Zn1 N1 C3 C4 -68.1(3) . . . . ?
Zn1 N1 C3 C8 106.8(2) . . . . ?
Se1 P1 N1 Zn1 2.56(9) . . . . ?
Se1 P1 N1 C3 -150.9(2) . . . . ?
Se1 P1 N2 C15 -92.9(3) . . . . ?
Se1 P1 C26 C27 96.4(3) . . . . ?
Se1 P1 C26 C31 -77.7(2) . . . . ?
P1 N1 C3 C4 80.2(3) . . . . ?
P1 N1 C3 C8 -104.9(3) . . . . ?
P1 N2 C15 N3 86.0(4) . . . . ?
P1 N2 C15 N4 -99.4(4) . . . . ?
P1 C26 C27 C28 -173.9(3) . . . . ?
P1 C26 C31 C30 175.1(2) . . . . ?
N1 P1 N2 C15 151.5(3) . . . . ?
N1 P1 C26 C27 -157.8(2) . . . . ?
N1 P1 C26 C31 28.1(3) . . . . ?
N1 C3 C4 C5 178.5(2) . . . . ?
N1 C3 C4 C9 0.9(4) . . . . ?
N1 C3 C8 C7 -178.9(2) . . . . ?
N1 C3 C8 C12 -0.4(4) . . . . ?
N2 P1 N1 Zn1 131.15(11) . . . . ?
N2 P1 N1 C3 -22.3(2) . . . . ?
N2 P1 C26 C27 -32.7(3) . . . . ?
N2 P1 C26 C31 153.2(2) . . . . ?
N3 C16 C17 N4 1.0(4) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C3 C4 C9 C10 -126.5(3) . . . . ?
C3 C4 C9 C11 109.0(3) . . . . ?
C3 C8 C12 C13 152.2(3) . . . . ?
C3 C8 C12 C14 -83.1(4) . . . . ?
C4 C3 C8 C7 -4.0(4) . . . . ?
C4 C3 C8 C12 174.5(3) . . . . ?
C4 C5 C6 C7 -1.8(5) . . . . ?
C5 C4 C9 C10 55.9(4) . . . . ?
C5 C4 C9 C11 -68.6(3) . . . . ?
C5 C6 C7 C8 1.4(5) . . . . ?
C6 C7 C8 C3 1.4(4) . . . . ?
C6 C7 C8 C12 -177.1(3) . . . . ?
C7 C8 C12 C13 -29.3(4) . . . . ?
C7 C8 C12 C14 95.4(3) . . . . ?
C8 C3 C4 C5 3.6(4) . . . . ?
C8 C3 C4 C9 -174.0(2) . . . . ?
C9 C4 C5 C6 176.9(3) . . . . ?
C15 N3 C16 C17 -1.5(4) . . . . ?
C15 N3 C18 C19 166.9(3) . . . . ?
C15 N3 C18 C20 -75.1(4) . . . . ?
C15 N3 C18 C21 48.4(4) . . . . ?
C15 N4 C17 C16 -0.1(4) . . . . ?
C15 N4 C22 C23 178.5(3) . . . . ?
C15 N4 C22 C24 58.6(4) . . . . ?
C15 N4 C22 C25 -62.9(4) . . . . ?
C16 N3 C15 N2 176.8(3) . . . . ?
C16 N3 C15 N4 1.4(3) . . . . ?
C16 N3 C18 C19 -12.0(4) . . . . ?
C16 N3 C18 C20 106.1(3) . . . . ?
C16 N3 C18 C21 -130.5(3) . . . . ?
C17 N4 C15 N2 -176.3(3) . . . . ?
C17 N4 C15 N3 -0.8(3) . . . . ?
C17 N4 C22 C23 -11.7(5) . . . . ?
C17 N4 C22 C24 -131.5(3) . . . . ?
C17 N4 C22 C25 107.0(4) . . . . ?
C18 N3 C15 N2 -2.2(5) . . . . ?
C18 N3 C15 N4 -177.6(3) . . . . ?
C18 N3 C16 C17 177.6(3) . . . . ?
C22 N4 C15 N2 -5.3(5) . . . . ?
C22 N4 C15 N3 170.3(3) . . . . ?
C22 N4 C17 C16 -171.6(3) . . . . ?
C26 P1 N1 Zn1 -105.17(12) . . . . ?
C26 P1 N1 C3 101.4(2) . . . . ?
C26 P1 N2 C15 24.6(4) . . . . ?
C26 C27 C28 C29 -0.9(6) . . . . ?
C27 C26 C31 C30 0.8(5) . . . . ?
C27 C28 C29 C30 0.1(6) . . . . ?
C28 C29 C30 C31 1.1(6) . . . . ?
C29 C30 C31 C26 -1.6(5) . . . . ?
C31 C26 C27 C28 0.4(5) . . . . ?

_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 1.357
_oxdiff_exptl_absorpt_empirical_full_min 0.537
####################################################################### 
# 
# 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_mo_tkp_hk_lh3szn_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2341735'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-05-22 downloaded from the CCDC.
;
_audit_creation_date             2024-03-19
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H47 N4 P S Zn'
_chemical_formula_sum            'C31 H47 N4 P S Zn'
_chemical_formula_weight         604.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   11.0220(16)
_cell_length_b                   16.528(3)
_cell_length_c                   18.701(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.216(4)
_cell_angle_gamma                90
_cell_volume                     3287.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33208
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.115
_cell_measurement_theta_min      1.951
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32571
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.115
_diffrn_reflns_theta_min         2.257
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_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                3817
_reflns_number_total             7092
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         7092
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.007
_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)+(0.0377P)²+2.9937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1306
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Zn1A-C1 \\sim Zn1A-C1A
 with sigma of 0.02
 Zn1A-C2 \\sim Zn1A-C2A
 with sigma of 0.04
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C1A) = Uanis(C2) = Uanis(C2A)
4. Others
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5)
 C1A(0.5) H1AA(0.5) H1AB(0.5) C2A(0.5) H2AA(0.5) H2AB(0.5) H2AC(0.5)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C1A(H1AA,H1AB)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C16(H16), C17(H17), C27(H27), C28(H28), C29(H29),
 C30(H30), C31(H31)
5.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C2(H2A,H2B,H2C),
 C2A(H2AA,H2AB,H2AC)
;
_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
P1 P 0.55329(9) 0.21395(5) 0.29167(5) 0.0392(2) Uani 1 1 d . . . . .
S1 S 0.60581(10) 0.13007(6) 0.37472(6) 0.0563(3) Uani 1 1 d . . . . .
N1 N 0.4103(3) 0.23158(16) 0.29577(15) 0.0396(7) Uani 1 1 d . . . . .
N2 N 0.6304(3) 0.29466(16) 0.29475(16) 0.0443(8) Uani 1 1 d . . . . .
N3 N 0.8497(3) 0.32381(19) 0.3086(2) 0.0556(9) Uani 1 1 d . . . . .
N4 N 0.7118(3) 0.3785(2) 0.21312(19) 0.0573(9) Uani 1 1 d . . . . .
C3 C 0.3410(3) 0.3055(2) 0.2778(2) 0.0385(9) Uani 1 1 d . . . . .
C4 C 0.2456(4) 0.3119(2) 0.2112(2) 0.0487(10) Uani 1 1 d . . . . .
C5 C 0.1787(4) 0.3839(3) 0.1954(2) 0.0601(11) Uani 1 1 d . . . . .
H5 H 0.116743 0.389043 0.151054 0.072 Uiso 1 1 calc R U . . .
C6 C 0.2023(4) 0.4470(3) 0.2438(3) 0.0659(13) Uani 1 1 d . . . . .
H6 H 0.158065 0.495139 0.231940 0.079 Uiso 1 1 calc R U . . .
C7 C 0.2906(4) 0.4395(2) 0.3095(3) 0.0590(11) Uani 1 1 d . . . . .
H7 H 0.303543 0.482383 0.342793 0.071 Uiso 1 1 calc R U . . .
C8 C 0.3626(3) 0.3696(2) 0.3285(2) 0.0441(9) Uani 1 1 d . . . . .
C9 C 0.2133(4) 0.2414(3) 0.1586(2) 0.0686(13) Uani 1 1 d . . . . .
H9 H 0.290893 0.210848 0.162243 0.082 Uiso 1 1 calc R U . . .
C10 C 0.1603(5) 0.2656(4) 0.0769(3) 0.105(2) Uani 1 1 d . . . . .
H10A H 0.076989 0.287035 0.069795 0.158 Uiso 1 1 calc R U . . .
H10B H 0.157381 0.218957 0.045943 0.158 Uiso 1 1 calc R U . . .
H10C H 0.213395 0.306054 0.063941 0.158 Uiso 1 1 calc R U . . .
C11 C 0.1221(6) 0.1859(3) 0.1826(3) 0.103(2) Uani 1 1 d . . . . .
H11A H 0.155913 0.171254 0.233616 0.155 Uiso 1 1 calc R U . . .
H11B H 0.109395 0.137959 0.152519 0.155 Uiso 1 1 calc R U . . .
H11C H 0.043297 0.213204 0.176818 0.155 Uiso 1 1 calc R U . . .
C12 C 0.4548(4) 0.3650(2) 0.4045(2) 0.0530(10) Uani 1 1 d . . . . .
H12 H 0.502629 0.314673 0.406653 0.064 Uiso 1 1 calc R U . . .
C13 C 0.5485(4) 0.4344(3) 0.4198(3) 0.0762(14) Uani 1 1 d . . . . .
H13A H 0.595271 0.434663 0.383177 0.114 Uiso 1 1 calc R U . . .
H13B H 0.605182 0.427767 0.468126 0.114 Uiso 1 1 calc R U . . .
H13C H 0.504216 0.484741 0.417946 0.114 Uiso 1 1 calc R U . . .
C14 C 0.3836(4) 0.3606(3) 0.4647(2) 0.0746(13) Uani 1 1 d . . . . .
H14A H 0.330720 0.407403 0.461421 0.112 Uiso 1 1 calc R U . . .
H14B H 0.442687 0.359085 0.512635 0.112 Uiso 1 1 calc R U . . .
H14C H 0.332686 0.312664 0.457800 0.112 Uiso 1 1 calc R U . . .
C15 C 0.7234(4) 0.3275(2) 0.2732(2) 0.0467(10) Uani 1 1 d . . . . .
C16 C 0.9134(5) 0.3706(3) 0.2684(3) 0.0821(15) Uani 1 1 d . . . . .
H16 H 1.000186 0.377174 0.279460 0.099 Uiso 1 1 calc R U . . .
C17 C 0.8310(5) 0.4042(3) 0.2119(3) 0.0862(16) Uani 1 1 d . . . . .
H17 H 0.849711 0.439060 0.177266 0.103 Uiso 1 1 calc R U . . .
C18 C 0.9121(4) 0.2807(3) 0.3787(3) 0.0655(12) Uani 1 1 d . . . . .
C19 C 0.9135(4) 0.1900(3) 0.3629(3) 0.0819(15) Uani 1 1 d . . . . .
H19A H 0.828683 0.170851 0.344879 0.123 Uiso 1 1 calc R U . . .
H19B H 0.954074 0.161824 0.407613 0.123 Uiso 1 1 calc R U . . .
H19C H 0.958468 0.180469 0.326138 0.123 Uiso 1 1 calc R U . . .
C20 C 0.8443(4) 0.2996(3) 0.4382(2) 0.0769(14) Uani 1 1 d . . . . .
H20A H 0.840648 0.357182 0.444325 0.115 Uiso 1 1 calc R U . . .
H20B H 0.889166 0.275475 0.484253 0.115 Uiso 1 1 calc R U . . .
H20C H 0.760509 0.278147 0.423512 0.115 Uiso 1 1 calc R U . . .
C21 C 1.0486(4) 0.3091(3) 0.4058(3) 0.0926(17) Uani 1 1 d . . . . .
H21A H 1.091896 0.298011 0.368579 0.139 Uiso 1 1 calc R U . . .
H21B H 1.089217 0.280984 0.450617 0.139 Uiso 1 1 calc R U . . .
H21C H 1.050342 0.366274 0.415339 0.139 Uiso 1 1 calc R U . . .
C22 C 0.5939(4) 0.4119(3) 0.1635(2) 0.0613(12) Uani 1 1 d . . . . .
C23 C 0.5055(5) 0.3454(3) 0.1272(3) 0.0858(15) Uani 1 1 d . . . . .
H23A H 0.546649 0.311086 0.099434 0.129 Uiso 1 1 calc R U . . .
H23B H 0.431787 0.368718 0.094539 0.129 Uiso 1 1 calc R U . . .
H23C H 0.481734 0.314058 0.164607 0.129 Uiso 1 1 calc R U . . .
C24 C 0.5330(5) 0.4658(3) 0.2105(3) 0.0901(16) Uani 1 1 d . . . . .
H24A H 0.514209 0.434275 0.249308 0.135 Uiso 1 1 calc R U . . .
H24B H 0.456721 0.488417 0.179847 0.135 Uiso 1 1 calc R U . . .
H24C H 0.589735 0.508717 0.231772 0.135 Uiso 1 1 calc R U . . .
C25 C 0.6249(5) 0.4626(3) 0.1028(3) 0.1028(19) Uani 1 1 d . . . . .
H25A H 0.674818 0.508362 0.124525 0.154 Uiso 1 1 calc R U . . .
H25B H 0.548416 0.481139 0.069188 0.154 Uiso 1 1 calc R U . . .
H25C H 0.671162 0.430377 0.076289 0.154 Uiso 1 1 calc R U . . .
C26 C 0.5643(4) 0.1565(2) 0.2100(2) 0.0472(9) Uani 1 1 d . . . . .
C27 C 0.6704(4) 0.1602(3) 0.1835(2) 0.0692(13) Uani 1 1 d . . . . .
H27 H 0.735024 0.195788 0.205065 0.083 Uiso 1 1 calc R U . . .
C28 C 0.6811(5) 0.1115(3) 0.1251(3) 0.0823(15) Uani 1 1 d . . . . .
H28 H 0.752797 0.114975 0.107891 0.099 Uiso 1 1 calc R U . . .
C29 C 0.5897(6) 0.0593(3) 0.0930(3) 0.0831(16) Uani 1 1 d . . . . .
H29 H 0.598948 0.026049 0.054625 0.100 Uiso 1 1 calc R U . . .
C30 C 0.4827(5) 0.0552(3) 0.1171(3) 0.0789(15) Uani 1 1 d . . . . .
H30 H 0.418020 0.020304 0.094134 0.095 Uiso 1 1 calc R U . . .
C31 C 0.4710(4) 0.1029(2) 0.1756(2) 0.0597(11) Uani 1 1 d . . . . .
H31 H 0.398736 0.098918 0.192168 0.072 Uiso 1 1 calc R U . . .
Zn1A Zn 0.39544(5) 0.15496(3) 0.37431(3) 0.05861(18) Uani 1 1 d D . . . .
C1 C 0.285(4) 0.1137(17) 0.431(3) 0.104(2) Uani 0.5 1 d D . P A 1
H1A H 0.299576 0.145580 0.476066 0.125 Uiso 0.5 1 calc R U P A 1
H1B H 0.199062 0.124979 0.402731 0.125 Uiso 0.5 1 calc R U P A 1
C2 C 0.2893(11) 0.0283(8) 0.4529(8) 0.104(2) Uani 0.5 1 d D . P A 1
H2A H 0.289813 -0.005078 0.410979 0.156 Uiso 0.5 1 calc R U P A 1
H2B H 0.216872 0.015590 0.470213 0.156 Uiso 0.5 1 calc R U P A 1
H2C H 0.364183 0.018569 0.491775 0.156 Uiso 0.5 1 calc R U P A 1
C1A C 0.284(3) 0.1073(17) 0.428(3) 0.104(2) Uani 0.5 1 d D . P A 2
H1AA H 0.256572 0.148627 0.457605 0.125 Uiso 0.5 1 calc R U P A 2
H1AB H 0.210311 0.084865 0.393874 0.125 Uiso 0.5 1 calc R U P A 2
C2A C 0.3535(11) 0.0417(8) 0.4786(8) 0.104(2) Uani 0.5 1 d D . P A 2
H2AA H 0.381147 0.001353 0.449502 0.156 Uiso 0.5 1 calc R U P A 2
H2AB H 0.298563 0.017403 0.504697 0.156 Uiso 0.5 1 calc R U P A 2
H2AC H 0.425023 0.064603 0.513557 0.156 Uiso 0.5 1 calc R U 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
P1 S1 2.0487(14) . ?
P1 N1 1.624(3) . ?
P1 N2 1.575(3) . ?
P1 C26 1.829(4) . ?
P1 Zn1A 2.7888(10) . ?
S1 Zn1A 2.3529(12) . ?
N1 C3 1.434(4) . ?
N1 Zn1A 1.979(3) . ?
N2 C15 1.314(4) . ?
N3 C15 1.376(5) . ?
N3 C16 1.391(5) . ?
N3 C18 1.492(5) . ?
N4 C15 1.383(5) . ?
N4 C17 1.386(5) . ?
N4 C22 1.490(5) . ?
C3 C4 1.407(5) . ?
C3 C8 1.400(5) . ?
C4 C5 1.390(5) . ?
C4 C9 1.506(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.359(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.357(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.393(5) . ?
C8 C12 1.517(5) . ?
C9 H9 0.9800 . ?
C9 C10 1.538(6) . ?
C9 C11 1.514(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9800 . ?
C12 C13 1.519(5) . ?
C12 C14 1.535(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.321(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.529(6) . ?
C18 C20 1.527(6) . ?
C18 C21 1.530(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.507(6) . ?
C22 C24 1.524(6) . ?
C22 C25 1.521(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.386(5) . ?
C26 C31 1.381(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.342(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.370(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(5) . ?
C31 H31 0.9300 . ?
Zn1A C1 1.940(11) . ?
Zn1A C1A 1.951(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.466(19) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.50(2) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?

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
S1 P1 Zn1A 55.70(4) . . ?
N1 P1 S1 99.80(11) . . ?
N1 P1 C26 114.23(17) . . ?
N1 P1 Zn1A 44.14(10) . . ?
N2 P1 S1 120.21(13) . . ?
N2 P1 N1 111.55(15) . . ?
N2 P1 C26 108.46(16) . . ?
N2 P1 Zn1A 133.24(11) . . ?
C26 P1 S1 102.40(12) . . ?
C26 P1 Zn1A 117.99(12) . . ?
P1 S1 Zn1A 78.29(4) . . ?
P1 N1 Zn1A 101.00(15) . . ?
C3 N1 P1 127.3(2) . . ?
C3 N1 Zn1A 125.2(2) . . ?
C15 N2 P1 142.8(3) . . ?
C15 N3 C16 107.8(4) . . ?
C15 N3 C18 128.2(3) . . ?
C16 N3 C18 124.0(4) . . ?
C15 N4 C17 108.3(4) . . ?
C15 N4 C22 127.7(3) . . ?
C17 N4 C22 123.5(4) . . ?
C4 C3 N1 120.0(3) . . ?
C8 C3 N1 120.0(3) . . ?
C8 C3 C4 119.9(3) . . ?
C3 C4 C9 120.9(4) . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 C9 120.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 122.1(4) . . ?
C8 C7 H7 119.0 . . ?
C3 C8 C12 123.4(3) . . ?
C7 C8 C3 118.0(4) . . ?
C7 C8 C12 118.5(3) . . ?
C4 C9 H9 107.5 . . ?
C4 C9 C10 114.2(4) . . ?
C4 C9 C11 109.7(4) . . ?
C10 C9 H9 107.5 . . ?
C11 C9 H9 107.5 . . ?
C11 C9 C10 110.1(4) . . ?
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 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12 107.6 . . ?
C8 C12 C13 113.2(3) . . ?
C8 C12 C14 110.1(3) . . ?
C13 C12 H12 107.6 . . ?
C13 C12 C14 110.5(3) . . ?
C14 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 N3 127.3(4) . . ?
N2 C15 N4 126.0(4) . . ?
N3 C15 N4 106.5(3) . . ?
N3 C16 H16 125.5 . . ?
C17 C16 N3 109.1(4) . . ?
C17 C16 H16 125.5 . . ?
N4 C17 H17 125.8 . . ?
C16 C17 N4 108.3(4) . . ?
C16 C17 H17 125.8 . . ?
N3 C18 C19 108.9(4) . . ?
N3 C18 C20 110.0(3) . . ?
N3 C18 C21 109.3(4) . . ?
C19 C18 C21 107.8(4) . . ?
C20 C18 C19 111.9(4) . . ?
C20 C18 C21 108.8(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C23 111.4(4) . . ?
N4 C22 C24 107.6(4) . . ?
N4 C22 C25 109.8(4) . . ?
C23 C22 C24 110.8(4) . . ?
C23 C22 C25 108.1(4) . . ?
C25 C22 C24 109.1(4) . . ?
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 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 P1 121.5(3) . . ?
C31 C26 P1 121.1(3) . . ?
C31 C26 C27 117.2(4) . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.7(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 121.5(4) . . ?
C26 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
S1 Zn1A P1 46.00(3) . . ?
N1 Zn1A P1 34.86(8) . . ?
N1 Zn1A S1 80.83(9) . . ?
C1 Zn1A P1 179.5(18) . . ?
C1 Zn1A S1 134.3(9) . . ?
C1 Zn1A N1 144.9(9) . . ?
C1A Zn1A P1 176.3(14) . . ?
C1A Zn1A S1 133.0(8) . . ?
C1A Zn1A N1 146.1(9) . . ?
Zn1A C1 H1A 107.2 . . ?
Zn1A C1 H1B 107.2 . . ?
H1A C1 H1B 106.8 . . ?
C2 C1 Zn1A 120.6(13) . . ?
C2 C1 H1A 107.2 . . ?
C2 C1 H1B 107.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Zn1A C1A H1AA 109.9 . . ?
Zn1A C1A H1AB 109.9 . . ?
H1AA C1A H1AB 108.3 . . ?
C2A C1A Zn1A 109.1(13) . . ?
C2A C1A H1AA 109.9 . . ?
C2A C1A H1AB 109.9 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19 H19A S1 0.96 2.74 3.595(5) 148.4 .
C20 H20C S1 0.96 2.99 3.813(5) 145.1 .
C20 H20C N2 0.96 2.47 3.073(6) 120.4 .
C23 H23C N2 0.96 2.57 3.186(6) 121.9 .
C24 H24A N2 0.96 2.67 3.279(5) 122.0 .

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
P1 N1 C3 C4 104.9(4) . . . . ?
P1 N1 C3 C8 -79.1(4) . . . . ?
P1 N2 C15 N3 -85.8(6) . . . . ?
P1 N2 C15 N4 99.9(5) . . . . ?
P1 C26 C27 C28 174.9(4) . . . . ?
P1 C26 C31 C30 -175.4(3) . . . . ?
S1 P1 N1 C3 150.0(3) . . . . ?
S1 P1 N1 Zn1A -2.49(13) . . . . ?
S1 P1 N2 C15 92.6(5) . . . . ?
S1 P1 C26 C27 -96.3(3) . . . . ?
S1 P1 C26 C31 78.7(3) . . . . ?
N1 P1 N2 C15 -151.2(5) . . . . ?
N1 P1 C26 C27 156.8(3) . . . . ?
N1 P1 C26 C31 -28.2(4) . . . . ?
N1 C3 C4 C5 179.2(3) . . . . ?
N1 C3 C4 C9 1.0(5) . . . . ?
N1 C3 C8 C7 -178.3(3) . . . . ?
N1 C3 C8 C12 -1.8(5) . . . . ?
N2 P1 N1 C3 21.9(4) . . . . ?
N2 P1 N1 Zn1A -130.59(15) . . . . ?
N2 P1 C26 C27 31.7(4) . . . . ?
N2 P1 C26 C31 -153.3(3) . . . . ?
N3 C16 C17 N4 -1.4(6) . . . . ?
C3 C4 C5 C6 -1.3(6) . . . . ?
C3 C4 C9 C10 -151.6(4) . . . . ?
C3 C4 C9 C11 84.2(5) . . . . ?
C3 C8 C12 C13 127.6(4) . . . . ?
C3 C8 C12 C14 -108.1(4) . . . . ?
C4 C3 C8 C7 -2.4(5) . . . . ?
C4 C3 C8 C12 174.2(3) . . . . ?
C4 C5 C6 C7 -1.5(6) . . . . ?
C5 C4 C9 C10 30.2(6) . . . . ?
C5 C4 C9 C11 -94.0(5) . . . . ?
C5 C6 C7 C8 2.4(6) . . . . ?
C6 C7 C8 C3 -0.5(6) . . . . ?
C6 C7 C8 C12 -177.2(4) . . . . ?
C7 C8 C12 C13 -55.8(5) . . . . ?
C7 C8 C12 C14 68.4(4) . . . . ?
C8 C3 C4 C5 3.2(5) . . . . ?
C8 C3 C4 C9 -174.9(3) . . . . ?
C9 C4 C5 C6 176.9(4) . . . . ?
C15 N3 C16 C17 1.9(5) . . . . ?
C15 N3 C18 C19 75.3(5) . . . . ?
C15 N3 C18 C20 -47.7(5) . . . . ?
C15 N3 C18 C21 -167.1(4) . . . . ?
C15 N4 C17 C16 0.3(6) . . . . ?
C15 N4 C22 C23 -58.1(5) . . . . ?
C15 N4 C22 C24 63.6(5) . . . . ?
C15 N4 C22 C25 -177.8(4) . . . . ?
C16 N3 C15 N2 -176.9(4) . . . . ?
C16 N3 C15 N4 -1.7(4) . . . . ?
C16 N3 C18 C19 -106.9(4) . . . . ?
C16 N3 C18 C20 130.1(4) . . . . ?
C16 N3 C18 C21 10.7(6) . . . . ?
C17 N4 C15 N2 176.2(4) . . . . ?
C17 N4 C15 N3 0.9(4) . . . . ?
C17 N4 C22 C23 131.9(4) . . . . ?
C17 N4 C22 C24 -106.5(5) . . . . ?
C17 N4 C22 C25 12.1(6) . . . . ?
C18 N3 C15 N2 1.3(6) . . . . ?
C18 N3 C15 N4 176.4(3) . . . . ?
C18 N3 C16 C17 -176.3(4) . . . . ?
C22 N4 C15 N2 4.9(6) . . . . ?
C22 N4 C15 N3 -170.4(4) . . . . ?
C22 N4 C17 C16 172.0(4) . . . . ?
C26 P1 N1 C3 -101.6(3) . . . . ?
C26 P1 N1 Zn1A 105.97(16) . . . . ?
C26 P1 N2 C15 -24.5(5) . . . . ?
C26 C27 C28 C29 -0.3(8) . . . . ?
C27 C26 C31 C30 -0.2(6) . . . . ?
C27 C28 C29 C30 1.4(8) . . . . ?
C28 C29 C30 C31 -1.9(8) . . . . ?
C29 C30 C31 C26 1.3(7) . . . . ?
C31 C26 C27 C28 -0.3(6) . . . . ?
Zn1A P1 N1 C3 152.5(4) . . . . ?
Zn1A P1 N2 C15 162.3(4) . . . . ?
Zn1A P1 C26 C27 -153.9(3) . . . . ?
Zn1A P1 C26 C31 21.1(4) . . . . ?
Zn1A N1 C3 C4 -108.8(3) . . . . ?
Zn1A N1 C3 C8 67.1(4) . . . . ?

_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_aj1936
_database_code_depnum_ccdc_archive 'CCDC 2341736'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-05-22 downloaded from the CCDC.
;
_audit_creation_date             2024-03-19
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H63 N4 P Se Zn'
_chemical_formula_sum            'C47 H63 N4 P Se Zn'
_chemical_formula_weight         859.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNSePZn
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   9.6029(4)
_cell_length_b                   38.6821(18)
_cell_length_c                   12.2040(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.243(4)
_cell_angle_gamma                90
_cell_volume                     4446.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14792
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.0960
_cell_measurement_theta_min      2.7270
_shelx_estimated_absorpt_T_max   0.771
_shelx_estimated_absorpt_T_min   0.680
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            45472
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.946
_diffrn_reflns_theta_min         2.938
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -21.00   0.25    8.54    --    7.10 -59.00 -21.00  100
  2  ω     12.00  37.00   0.25    8.54    --    7.10  59.00 119.00  100
  3  ω    -46.00 -21.00   0.25    8.54    --   -7.50 -59.00 -21.00  100
  4  ω     -3.00  22.00   0.25    8.54    --   -7.50  59.00 119.00  100
  5  ω     55.00  94.00   0.25    8.54    --    7.10  77.00-180.00  156
  6  ω     53.00  78.00   0.25    8.54    --    7.10  77.00 -30.00  100
  7  ω     54.00  81.00   0.25    8.54    --    7.10  77.00   0.00  108
  8  ω     69.00  96.00   0.25    8.54    --    7.10  77.00  60.00  108
  9  ω    -63.00  -1.00   0.25    8.54    --   -7.50 -82.00 120.00  248
 10  ω    -94.00  15.00   0.25    8.54    --   -7.50 -57.00 -90.00  436
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0510251000
_diffrn_orient_matrix_UB_12      0.0084139000
_diffrn_orient_matrix_UB_13      0.0256366000
_diffrn_orient_matrix_UB_21      -0.0242521000
_diffrn_orient_matrix_UB_22      0.0094737000
_diffrn_orient_matrix_UB_23      -0.0497470000
_diffrn_orient_matrix_UB_31      -0.0497499000
_diffrn_orient_matrix_UB_32      -0.0132569000
_diffrn_orient_matrix_UB_33      -0.0195404000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6909
_reflns_number_total             10081
_reflns_odcompleteness_completeness 98.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         10081
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+2.3940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1076
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Zn1-C2 \\sim Zn1-C2A
 with sigma of 0.02
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C41) = Uanis(C2) = Uanis(C1) = Uanis(C2A) = Uanis(C1A)
4. Others
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C2A(0.5) H2AA(0.5) H2AB(0.5)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C25(H25), C27(H27), C36(H36), C39(H39)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C2A(H2AA,H2AB)
5.c Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC)
5.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
 C32(H32), C33(H33), C34(H34), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47)
5.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C)
;
_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
Se1 Se 0.59436(3) 0.68120(2) 0.33959(2) 0.04325(10) Uani 1 1 d . . . . .
Zn1 Zn 0.61770(4) 0.65290(2) 0.52508(3) 0.05342(12) Uani 1 1 d D . . . .
P1 P 0.77279(6) 0.64583(2) 0.35404(5) 0.02435(14) Uani 1 1 d . . . . .
N1 N 0.7887(2) 0.63332(5) 0.48258(16) 0.0300(5) Uani 1 1 d . . . . .
N2 N 0.7424(2) 0.61496(5) 0.26367(16) 0.0283(5) Uani 1 1 d . . . . .
N3 N 0.5756(2) 0.58310(5) 0.13656(17) 0.0305(5) Uani 1 1 d . . . . .
N4 N 0.6126(2) 0.63533(5) 0.08170(16) 0.0327(5) Uani 1 1 d . . . . .
C3 C 0.9126(3) 0.62216(6) 0.55899(19) 0.0311(6) Uani 1 1 d . . . . .
C4 C 0.9987(3) 0.64661(7) 0.6262(2) 0.0392(6) Uani 1 1 d . . . . .
C5 C 1.1135(4) 0.63476(9) 0.7044(3) 0.0633(10) Uani 1 1 d . . . . .
H5 H 1.170971 0.650640 0.749367 0.076 Uiso 1 1 calc R U . . .
C6 C 1.1441(4) 0.60016(9) 0.7171(3) 0.0722(11) Uani 1 1 d . . . . .
H6 H 1.221968 0.592762 0.769522 0.087 Uiso 1 1 calc R U . . .
C7 C 1.0593(4) 0.57668(8) 0.6520(3) 0.0614(9) Uani 1 1 d . . . . .
H7 H 1.080292 0.553263 0.661170 0.074 Uiso 1 1 calc R U . . .
C8 C 0.9424(3) 0.58696(7) 0.5725(2) 0.0401(6) Uani 1 1 d . . . . .
C9 C 0.9680(3) 0.68494(7) 0.6183(2) 0.0407(7) Uani 1 1 d . . . . .
H9 H 0.900933 0.689086 0.548023 0.049 Uiso 1 1 calc R U . . .
C10 C 1.0993(3) 0.70656(8) 0.6165(3) 0.0528(8) Uani 1 1 d . . . . .
H10A H 1.162264 0.705127 0.687804 0.079 Uiso 1 1 calc R U . . .
H10B H 1.072063 0.730211 0.600935 0.079 Uiso 1 1 calc R U . . .
H10C H 1.146591 0.698040 0.559503 0.079 Uiso 1 1 calc R U . . .
C11 C 0.8968(4) 0.69641(9) 0.7134(3) 0.0615(9) Uani 1 1 d . . . . .
H11A H 0.813981 0.682521 0.713597 0.092 Uiso 1 1 calc R U . . .
H11B H 0.869576 0.720258 0.703349 0.092 Uiso 1 1 calc R U . . .
H11C H 0.961926 0.693690 0.783314 0.092 Uiso 1 1 calc R U . . .
C12 C 0.8515(3) 0.55982(7) 0.5043(2) 0.0438(7) Uani 1 1 d . . . . .
H12 H 0.769854 0.571575 0.458680 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7947(4) 0.53372(9) 0.5773(3) 0.0642(9) Uani 1 1 d . . . . .
H13A H 0.872673 0.522352 0.624934 0.096 Uiso 1 1 calc R U . . .
H13B H 0.737768 0.516900 0.531008 0.096 Uiso 1 1 calc R U . . .
H13C H 0.737777 0.545395 0.622354 0.096 Uiso 1 1 calc R U . . .
C14 C 0.9334(4) 0.54222(8) 0.4252(3) 0.0620(9) Uani 1 1 d . . . . .
H14A H 0.958693 0.559003 0.374505 0.093 Uiso 1 1 calc R U . . .
H14B H 0.875300 0.524619 0.383646 0.093 Uiso 1 1 calc R U . . .
H14C H 1.018012 0.531915 0.467470 0.093 Uiso 1 1 calc R U . . .
C15 C 0.6520(3) 0.61246(6) 0.16948(19) 0.0271(5) Uani 1 1 d . . . . .
C16 C 0.4914(3) 0.58773(7) 0.0317(2) 0.0416(7) Uani 1 1 d . . . . .
H16 H 0.430547 0.571467 -0.008311 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5133(3) 0.61929(7) -0.0008(2) 0.0429(7) Uani 1 1 d . . . . .
H17 H 0.469553 0.629284 -0.068034 0.051 Uiso 1 1 calc R U . . .
C18 C 0.5910(3) 0.55013(6) 0.1925(2) 0.0303(6) Uani 1 1 d . . . . .
C19 C 0.6756(3) 0.52517(7) 0.1556(2) 0.0341(6) Uani 1 1 d . . . . .
C20 C 0.6791(3) 0.49271(7) 0.2034(2) 0.0432(7) Uani 1 1 d . . . . .
H20 H 0.734112 0.475466 0.179944 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6032(3) 0.48542(7) 0.2845(3) 0.0470(7) Uani 1 1 d . . . . .
H21 H 0.606998 0.463389 0.315467 0.056 Uiso 1 1 calc R U . . .
C22 C 0.5212(3) 0.51060(7) 0.3205(2) 0.0439(7) Uani 1 1 d . . . . .
H22 H 0.470577 0.505342 0.376029 0.053 Uiso 1 1 calc R U . . .
C23 C 0.5127(3) 0.54368(7) 0.2756(2) 0.0343(6) Uani 1 1 d . . . . .
C24 C 0.9197(4) 0.53076(13) 0.1137(3) 0.0830(13) Uani 1 1 d . . . . .
H24A H 0.943394 0.547015 0.173894 0.124 Uiso 1 1 calc R U . . .
H24B H 0.971565 0.536304 0.056251 0.124 Uiso 1 1 calc R U . . .
H24C H 0.944130 0.507848 0.141020 0.124 Uiso 1 1 calc R U . . .
C25 C 0.7624(3) 0.53253(8) 0.0663(2) 0.0434(7) Uani 1 1 d . . . . .
H25 H 0.740893 0.556260 0.040274 0.052 Uiso 1 1 calc R U . . .
C26 C 0.7237(4) 0.50913(11) -0.0334(3) 0.0774(12) Uani 1 1 d . . . . .
H26A H 0.752470 0.485913 -0.012240 0.116 Uiso 1 1 calc R U . . .
H26B H 0.771090 0.516783 -0.091363 0.116 Uiso 1 1 calc R U . . .
H26C H 0.622855 0.509758 -0.060093 0.116 Uiso 1 1 calc R U . . .
C27 C 0.4155(3) 0.57052(7) 0.3105(2) 0.0425(7) Uani 1 1 d . . . . .
H27 H 0.446489 0.593287 0.289346 0.051 Uiso 1 1 calc R U . . .
C28 C 0.2650(4) 0.56478(10) 0.2477(3) 0.0738(11) Uani 1 1 d . . . . .
H28A H 0.262490 0.566318 0.168815 0.111 Uiso 1 1 calc R U . . .
H28B H 0.203920 0.582090 0.269184 0.111 Uiso 1 1 calc R U . . .
H28C H 0.233256 0.542286 0.265274 0.111 Uiso 1 1 calc R U . . .
C29 C 0.4188(4) 0.57090(10) 0.4348(3) 0.0677(10) Uani 1 1 d . . . . .
H29A H 0.384578 0.549189 0.456980 0.101 Uiso 1 1 calc R U . . .
H29B H 0.359491 0.589252 0.452288 0.101 Uiso 1 1 calc R U . . .
H29C H 0.514502 0.574504 0.474066 0.101 Uiso 1 1 calc R U . . .
C30 C 0.6801(3) 0.66751(7) 0.0599(2) 0.0346(6) Uani 1 1 d . . . . .
C31 C 0.5977(3) 0.69791(7) 0.0462(2) 0.0418(7) Uani 1 1 d . . . . .
C32 C 0.6640(4) 0.72731(8) 0.0166(3) 0.0559(9) Uani 1 1 d . . . . .
H32 H 0.613246 0.747913 0.006321 0.067 Uiso 1 1 calc R U . . .
C33 C 0.8005(4) 0.72705(9) 0.0021(3) 0.0611(10) Uani 1 1 d . . . . .
H33 H 0.842067 0.747455 -0.015979 0.073 Uiso 1 1 calc R U . . .
C34 C 0.8777(4) 0.69706(9) 0.0138(3) 0.0579(9) Uani 1 1 d . . . . .
H34 H 0.971307 0.697397 0.003847 0.069 Uiso 1 1 calc R U . . .
C35 C 0.8185(3) 0.66617(8) 0.0401(2) 0.0420(7) Uani 1 1 d . . . . .
C36 C 0.4439(4) 0.69996(8) 0.0557(3) 0.0586(9) Uani 1 1 d . . . . .
H36 H 0.420664 0.679481 0.095866 0.070 Uiso 1 1 calc R U . . .
C37 C 0.3477(5) 0.70033(12) -0.0617(4) 0.0941(15) Uani 1 1 d . . . . .
H37A H 0.375275 0.719047 -0.104533 0.141 Uiso 1 1 calc R U . . .
H37B H 0.250600 0.703343 -0.054631 0.141 Uiso 1 1 calc R U . . .
H37C H 0.357477 0.678842 -0.098783 0.141 Uiso 1 1 calc R U . . .
C38 C 0.4111(5) 0.73201(10) 0.1183(4) 0.0829(13) Uani 1 1 d . . . . .
H38A H 0.479190 0.734070 0.186942 0.124 Uiso 1 1 calc R U . . .
H38B H 0.317476 0.730059 0.134512 0.124 Uiso 1 1 calc R U . . .
H38C H 0.415842 0.752112 0.073106 0.124 Uiso 1 1 calc R U . . .
C39 C 0.8989(3) 0.63256(9) 0.0378(3) 0.0546(8) Uani 1 1 d . . . . .
H39 H 0.878154 0.617732 0.097742 0.066 Uiso 1 1 calc R U . . .
C40 C 0.8472(4) 0.61392(9) -0.0738(3) 0.0705(10) Uani 1 1 d . . . . .
H40A H 0.746912 0.609821 -0.083884 0.106 Uiso 1 1 calc R U . . .
H40B H 0.896023 0.592254 -0.073551 0.106 Uiso 1 1 calc R U . . .
H40C H 0.866354 0.628037 -0.133897 0.106 Uiso 1 1 calc R U . . .
C41 C 1.0594(4) 0.63691(13) 0.0549(3) 0.0917(11) Uani 1 1 d . . . . .
H41A H 1.082872 0.648938 -0.007875 0.138 Uiso 1 1 calc R U . . .
H41B H 1.103796 0.614573 0.061482 0.138 Uiso 1 1 calc R U . . .
H41C H 1.092530 0.649952 0.121806 0.138 Uiso 1 1 calc R U . . .
C42 C 0.9371(3) 0.66633(6) 0.33789(19) 0.0281(5) Uani 1 1 d . . . . .
C43 C 0.9457(3) 0.70104(7) 0.3143(2) 0.0370(6) Uani 1 1 d . . . . .
H43 H 0.863950 0.714511 0.301012 0.044 Uiso 1 1 calc R U . . .
C44 C 1.0759(3) 0.71586(8) 0.3103(3) 0.0521(8) Uani 1 1 d . . . . .
H44 H 1.081074 0.739257 0.294043 0.063 Uiso 1 1 calc R U . . .
C45 C 1.1974(3) 0.69629(9) 0.3302(3) 0.0536(8) Uani 1 1 d . . . . .
H45 H 1.284567 0.706499 0.328412 0.064 Uiso 1 1 calc R U . . .
C46 C 1.1902(3) 0.66180(8) 0.3528(3) 0.0502(8) Uani 1 1 d . . . . .
H46 H 1.272441 0.648491 0.365147 0.060 Uiso 1 1 calc R U . . .
C47 C 1.0609(3) 0.64664(7) 0.3572(2) 0.0401(7) Uani 1 1 d . . . . .
H47 H 1.056695 0.623203 0.373233 0.048 Uiso 1 1 calc R U . . .
C1 C 0.5115(9) 0.6765(3) 0.7151(7) 0.0917(11) Uani 0.5 1 d D . P A 1
H1A H 0.438248 0.672941 0.757391 0.138 Uiso 0.5 1 calc R U P A 1
H1B H 0.602594 0.672820 0.762274 0.138 Uiso 0.5 1 calc R U P A 1
H1C H 0.506067 0.699744 0.686900 0.138 Uiso 0.5 1 calc R U P A 1
C2 C 0.4947(13) 0.6552(4) 0.6333(9) 0.0917(11) Uani 0.5 1 d D . P A 1
H2A H 0.399475 0.658999 0.590982 0.110 Uiso 0.5 1 calc R U P A 1
H2B H 0.495133 0.632317 0.665677 0.110 Uiso 0.5 1 calc R U P A 1
C1A C 0.5182(9) 0.6190(3) 0.6991(7) 0.0917(11) Uani 0.5 1 d D . P A 2
H1AA H 0.467502 0.621726 0.759034 0.138 Uiso 0.5 1 calc R U P A 2
H1AB H 0.470114 0.602438 0.646477 0.138 Uiso 0.5 1 calc R U P A 2
H1AC H 0.612812 0.611071 0.728566 0.138 Uiso 0.5 1 calc R U P A 2
C2A C 0.5235(13) 0.6464(4) 0.6531(9) 0.0917(11) Uani 0.5 1 d D . P A 2
H2AA H 0.567577 0.662521 0.710204 0.110 Uiso 0.5 1 calc R U P A 2
H2AB H 0.426090 0.653962 0.628813 0.110 Uiso 0.5 1 calc R U 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
Se1 Zn1 2.4849(5) . ?
Se1 P1 2.1728(7) . ?
Zn1 P1 2.8040(7) . ?
Zn1 N1 1.968(2) . ?
Zn1 C2 1.938(9) . ?
Zn1 C2A 1.969(9) . ?
P1 N1 1.620(2) . ?
P1 N2 1.613(2) . ?
P1 C42 1.811(2) . ?
N1 C3 1.428(3) . ?
N2 C15 1.302(3) . ?
N3 C15 1.369(3) . ?
N3 C16 1.385(3) . ?
N3 C18 1.440(3) . ?
N4 C15 1.384(3) . ?
N4 C17 1.390(3) . ?
N4 C30 1.452(3) . ?
C3 C4 1.409(4) . ?
C3 C8 1.395(4) . ?
C4 C5 1.388(4) . ?
C4 C9 1.511(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.365(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.392(4) . ?
C8 C12 1.508(4) . ?
C9 H9 0.9800 . ?
C9 C10 1.517(4) . ?
C9 C11 1.524(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9800 . ?
C12 C13 1.517(4) . ?
C12 C14 1.520(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.313(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(4) . ?
C18 C23 1.396(4) . ?
C19 C20 1.382(4) . ?
C19 C25 1.522(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(4) . ?
C23 C27 1.512(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.510(4) . ?
C25 H25 0.9800 . ?
C25 C26 1.504(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.514(4) . ?
C27 C29 1.511(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.409(4) . ?
C30 C35 1.397(4) . ?
C31 C32 1.385(4) . ?
C31 C36 1.506(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.356(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.369(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.388(4) . ?
C35 C39 1.515(4) . ?
C36 H36 0.9800 . ?
C36 C37 1.546(5) . ?
C36 C38 1.521(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9800 . ?
C39 C40 1.536(5) . ?
C39 C41 1.524(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.379(4) . ?
C42 C47 1.393(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.385(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.371(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.367(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.384(4) . ?
C47 H47 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.279(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C2A 1.203(14) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?

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
P1 Se1 Zn1 73.68(2) . . ?
Se1 Zn1 P1 48.048(15) . . ?
N1 Zn1 Se1 82.02(6) . . ?
N1 Zn1 P1 34.36(6) . . ?
N1 Zn1 C2A 134.1(3) . . ?
C2 Zn1 Se1 129.9(3) . . ?
C2 Zn1 P1 174.1(5) . . ?
C2 Zn1 N1 148.0(3) . . ?
C2A Zn1 Se1 143.7(3) . . ?
C2A Zn1 P1 166.2(4) . . ?
Se1 P1 Zn1 58.268(18) . . ?
N1 P1 Se1 100.99(8) . . ?
N1 P1 Zn1 43.27(7) . . ?
N1 P1 C42 108.45(11) . . ?
N2 P1 Se1 112.07(8) . . ?
N2 P1 Zn1 121.98(8) . . ?
N2 P1 N1 114.30(10) . . ?
N2 P1 C42 107.18(11) . . ?
C42 P1 Se1 113.92(8) . . ?
C42 P1 Zn1 129.70(8) . . ?
P1 N1 Zn1 102.38(11) . . ?
C3 N1 Zn1 125.18(15) . . ?
C3 N1 P1 129.20(17) . . ?
C15 N2 P1 131.27(18) . . ?
C15 N3 C16 110.3(2) . . ?
C15 N3 C18 126.5(2) . . ?
C16 N3 C18 122.7(2) . . ?
C15 N4 C17 108.7(2) . . ?
C15 N4 C30 128.7(2) . . ?
C17 N4 C30 121.2(2) . . ?
C4 C3 N1 119.8(2) . . ?
C8 C3 N1 119.9(2) . . ?
C8 C3 C4 120.2(2) . . ?
C3 C4 C9 122.4(2) . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 C9 119.1(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(3) . . ?
C8 C7 H7 119.2 . . ?
C3 C8 C12 122.1(2) . . ?
C7 C8 C3 118.7(3) . . ?
C7 C8 C12 119.2(3) . . ?
C4 C9 H9 107.6 . . ?
C4 C9 C10 112.9(3) . . ?
C4 C9 C11 110.4(2) . . ?
C10 C9 H9 107.6 . . ?
C10 C9 C11 110.4(2) . . ?
C11 C9 H9 107.6 . . ?
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 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12 107.7 . . ?
C8 C12 C13 112.0(3) . . ?
C8 C12 C14 110.3(3) . . ?
C13 C12 H12 107.7 . . ?
C13 C12 C14 111.4(3) . . ?
C14 C12 H12 107.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 N3 123.2(2) . . ?
N2 C15 N4 132.1(2) . . ?
N3 C15 N4 104.6(2) . . ?
N3 C16 H16 126.3 . . ?
C17 C16 N3 107.5(2) . . ?
C17 C16 H16 126.3 . . ?
N4 C17 H17 125.6 . . ?
C16 C17 N4 108.9(2) . . ?
C16 C17 H17 125.6 . . ?
C19 C18 N3 118.2(2) . . ?
C19 C18 C23 122.8(2) . . ?
C23 C18 N3 118.8(2) . . ?
C18 C19 C25 122.5(2) . . ?
C20 C19 C18 117.4(2) . . ?
C20 C19 C25 120.1(2) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.3(3) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C27 122.1(2) . . ?
C22 C23 C18 116.9(2) . . ?
C22 C23 C27 120.9(2) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C19 C25 H25 107.3 . . ?
C24 C25 C19 111.3(3) . . ?
C24 C25 H25 107.3 . . ?
C26 C25 C19 112.5(3) . . ?
C26 C25 C24 110.7(3) . . ?
C26 C25 H25 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.9 . . ?
C23 C27 C28 109.7(2) . . ?
C28 C27 H27 107.9 . . ?
C29 C27 C23 113.3(3) . . ?
C29 C27 H27 107.9 . . ?
C29 C27 C28 109.9(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N4 118.5(2) . . ?
C35 C30 N4 118.3(2) . . ?
C35 C30 C31 122.8(2) . . ?
C30 C31 C36 124.8(3) . . ?
C32 C31 C30 116.1(3) . . ?
C32 C31 C36 119.0(3) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.2(3) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C30 C35 C39 122.7(3) . . ?
C34 C35 C30 117.0(3) . . ?
C34 C35 C39 120.1(3) . . ?
C31 C36 H36 108.5 . . ?
C31 C36 C37 110.3(3) . . ?
C31 C36 C38 112.6(3) . . ?
C37 C36 H36 108.5 . . ?
C38 C36 H36 108.5 . . ?
C38 C36 C37 108.3(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39 108.0 . . ?
C35 C39 C40 110.0(3) . . ?
C35 C39 C41 114.1(3) . . ?
C40 C39 H39 108.0 . . ?
C41 C39 H39 108.0 . . ?
C41 C39 C40 108.4(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 P1 122.6(2) . . ?
C43 C42 C47 118.9(2) . . ?
C47 C42 P1 118.37(19) . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.1(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.5(3) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(3) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C42 C47 H47 119.9 . . ?
C46 C47 C42 120.3(3) . . ?
C46 C47 H47 119.9 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
Zn1 C2 H2A 106.3 . . ?
Zn1 C2 H2B 106.3 . . ?
C1 C2 Zn1 124.1(10) . . ?
C1 C2 H2A 106.3 . . ?
C1 C2 H2B 106.3 . . ?
H2A C2 H2B 106.4 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
Zn1 C2A H2AA 106.5 . . ?
Zn1 C2A H2AB 106.5 . . ?
C1A C2A Zn1 123.5(10) . . ?
C1A C2A H2AA 106.5 . . ?
C1A C2A H2AB 106.5 . . ?
H2AA C2A H2AB 106.5 . . ?

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
Se1 P1 N1 Zn1 8.90(9) . . . . ?
Se1 P1 N1 C3 -151.2(2) . . . . ?
Se1 P1 N2 C15 20.6(2) . . . . ?
Se1 P1 C42 C43 -2.4(2) . . . . ?
Se1 P1 C42 C47 173.41(18) . . . . ?
Zn1 P1 N1 C3 -160.1(3) . . . . ?
Zn1 P1 N2 C15 86.1(2) . . . . ?
Zn1 P1 C42 C43 -70.1(2) . . . . ?
Zn1 P1 C42 C47 105.7(2) . . . . ?
Zn1 N1 C3 C4 -67.4(3) . . . . ?
Zn1 N1 C3 C8 108.1(2) . . . . ?
P1 N1 C3 C4 88.6(3) . . . . ?
P1 N1 C3 C8 -95.9(3) . . . . ?
P1 N2 C15 N3 -138.2(2) . . . . ?
P1 N2 C15 N4 44.1(4) . . . . ?
P1 C42 C43 C44 175.6(2) . . . . ?
P1 C42 C47 C46 -175.9(2) . . . . ?
N1 P1 N2 C15 134.8(2) . . . . ?
N1 P1 C42 C43 -113.9(2) . . . . ?
N1 P1 C42 C47 61.8(2) . . . . ?
N1 C3 C4 C5 176.1(3) . . . . ?
N1 C3 C4 C9 -2.1(4) . . . . ?
N1 C3 C8 C7 -176.4(3) . . . . ?
N1 C3 C8 C12 3.1(4) . . . . ?
N2 P1 N1 Zn1 -111.60(11) . . . . ?
N2 P1 N1 C3 88.3(2) . . . . ?
N2 P1 C42 C43 122.2(2) . . . . ?
N2 P1 C42 C47 -62.0(2) . . . . ?
N3 C16 C17 N4 0.6(3) . . . . ?
N3 C18 C19 C20 -174.3(2) . . . . ?
N3 C18 C19 C25 5.7(4) . . . . ?
N3 C18 C23 C22 174.6(2) . . . . ?
N3 C18 C23 C27 -1.6(4) . . . . ?
N4 C30 C31 C32 -174.9(2) . . . . ?
N4 C30 C31 C36 1.8(4) . . . . ?
N4 C30 C35 C34 176.7(2) . . . . ?
N4 C30 C35 C39 1.5(4) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C3 C4 C9 C10 -134.8(3) . . . . ?
C3 C4 C9 C11 101.1(3) . . . . ?
C3 C8 C12 C13 -123.3(3) . . . . ?
C3 C8 C12 C14 112.0(3) . . . . ?
C4 C3 C8 C7 -0.9(4) . . . . ?
C4 C3 C8 C12 178.7(3) . . . . ?
C4 C5 C6 C7 -0.6(6) . . . . ?
C5 C4 C9 C10 47.0(4) . . . . ?
C5 C4 C9 C11 -77.1(4) . . . . ?
C5 C6 C7 C8 0.3(6) . . . . ?
C6 C7 C8 C3 0.4(5) . . . . ?
C6 C7 C8 C12 -179.1(4) . . . . ?
C7 C8 C12 C13 56.3(4) . . . . ?
C7 C8 C12 C14 -68.4(4) . . . . ?
C8 C3 C4 C5 0.6(4) . . . . ?
C8 C3 C4 C9 -177.6(3) . . . . ?
C9 C4 C5 C6 178.4(4) . . . . ?
C15 N3 C16 C17 -0.3(3) . . . . ?
C15 N3 C18 C19 -96.1(3) . . . . ?
C15 N3 C18 C23 88.5(3) . . . . ?
C15 N4 C17 C16 -0.6(3) . . . . ?
C15 N4 C30 C31 -124.6(3) . . . . ?
C15 N4 C30 C35 63.0(3) . . . . ?
C16 N3 C15 N2 -178.4(2) . . . . ?
C16 N3 C15 N4 -0.1(3) . . . . ?
C16 N3 C18 C19 75.0(3) . . . . ?
C16 N3 C18 C23 -100.4(3) . . . . ?
C17 N4 C15 N2 178.5(3) . . . . ?
C17 N4 C15 N3 0.4(3) . . . . ?
C17 N4 C30 C31 70.6(3) . . . . ?
C17 N4 C30 C35 -101.8(3) . . . . ?
C18 N3 C15 N2 -6.3(4) . . . . ?
C18 N3 C15 N4 172.0(2) . . . . ?
C18 N3 C16 C17 -172.7(2) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C18 C19 C25 C24 113.7(3) . . . . ?
C18 C19 C25 C26 -121.4(3) . . . . ?
C18 C23 C27 C28 95.4(3) . . . . ?
C18 C23 C27 C29 -141.3(3) . . . . ?
C19 C18 C23 C22 -0.6(4) . . . . ?
C19 C18 C23 C27 -176.8(2) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C20 C19 C25 C24 -66.3(4) . . . . ?
C20 C19 C25 C26 58.7(4) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C21 C22 C23 C18 0.0(4) . . . . ?
C21 C22 C23 C27 176.2(3) . . . . ?
C22 C23 C27 C28 -80.6(4) . . . . ?
C22 C23 C27 C29 42.7(4) . . . . ?
C23 C18 C19 C20 0.9(4) . . . . ?
C23 C18 C19 C25 -179.1(2) . . . . ?
C25 C19 C20 C21 179.4(3) . . . . ?
C30 N4 C15 N2 12.2(4) . . . . ?
C30 N4 C15 N3 -165.9(2) . . . . ?
C30 N4 C17 C16 166.9(3) . . . . ?
C30 C31 C32 C33 -0.4(4) . . . . ?
C30 C31 C36 C37 -100.4(3) . . . . ?
C30 C31 C36 C38 138.5(3) . . . . ?
C30 C35 C39 C40 77.7(3) . . . . ?
C30 C35 C39 C41 -160.1(3) . . . . ?
C31 C30 C35 C34 4.7(4) . . . . ?
C31 C30 C35 C39 -170.5(3) . . . . ?
C31 C32 C33 C34 1.6(5) . . . . ?
C32 C31 C36 C37 76.2(4) . . . . ?
C32 C31 C36 C38 -44.8(4) . . . . ?
C32 C33 C34 C35 0.3(5) . . . . ?
C33 C34 C35 C30 -3.3(4) . . . . ?
C33 C34 C35 C39 172.0(3) . . . . ?
C34 C35 C39 C40 -97.3(3) . . . . ?
C34 C35 C39 C41 24.8(4) . . . . ?
C35 C30 C31 C32 -2.9(4) . . . . ?
C35 C30 C31 C36 173.9(3) . . . . ?
C36 C31 C32 C33 -177.3(3) . . . . ?
C42 P1 N1 Zn1 128.91(11) . . . . ?
C42 P1 N1 C3 -31.2(2) . . . . ?
C42 P1 N2 C15 -105.0(2) . . . . ?
C42 C43 C44 C45 -0.3(4) . . . . ?
C43 C42 C47 C46 0.0(4) . . . . ?
C43 C44 C45 C46 0.9(5) . . . . ?
C44 C45 C46 C47 -1.0(5) . . . . ?
C45 C46 C47 C42 0.5(5) . . . . ?
C47 C42 C43 C44 -0.1(4) . . . . ?

_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 3.329
_oxdiff_exptl_absorpt_empirical_full_min 0.647
####################################################################### 
# 
# 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_aj2209
_database_code_depnum_ccdc_archive 'CCDC 2341737'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-05-22 downloaded from the CCDC.
;
_audit_creation_date             2024-03-19
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H63 N4 P S Zn, 1(C7 H8)'
_chemical_formula_sum            'C54 H71 N4 P S Zn'
_chemical_formula_weight         904.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNPSZn
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.4591(2)
_cell_length_b                   13.2462(3)
_cell_length_c                   22.8703(6)
_cell_angle_alpha                94.294(2)
_cell_angle_beta                 97.700(2)
_cell_angle_gamma                109.859(2)
_cell_volume                     2648.49(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18586
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.9710
_cell_measurement_theta_min      2.8410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            54508
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.584
_diffrn_reflns_theta_min         2.428
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00  84.00   0.50   13.07    --   10.80  79.00  31.00   50
  2  ω    -33.00  -8.00   0.50   13.07    --   10.80 -79.00 -92.00   50
  3  ω    -52.00  -9.00   0.50   13.07    --  -11.40 -79.00 -92.00   86
  4  ω     50.00  95.00   0.50   13.07    --   10.80  77.00-120.00   90
  5  ω     49.00 100.00   0.50   13.07    --   10.80  77.00-180.00  102
  6  ω     26.00  51.00   0.50   13.07    --   10.80 -38.00 120.00   50
  7  ω    -79.00  20.00   0.50   13.07    --   10.80 -38.00 120.00  198
  8  ω    -59.00  26.00   0.50   13.07    --  -11.40 -82.00 -30.00  170
  9  ω    -64.00   1.00   0.50   13.07    --  -11.40 -82.00   0.00  130
 10  ω    -19.00   8.00   0.50   13.07    --  -11.40 -38.00  60.00   54
 11  ω    -64.00   2.00   0.50   13.07    --  -11.40 -82.00-150.00  132
 12  ω   -101.00 -49.00   0.50   13.07    --  -11.40 -38.00  60.00  104
 13  ω    -53.00  31.00   0.50   13.07    --  -11.40  38.00-180.00  168
 14  ω    -44.00 -19.00   0.50   13.07    --  -11.40 -82.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0424552000
_diffrn_orient_matrix_UB_12      -0.0420091000
_diffrn_orient_matrix_UB_13      -0.0233898000
_diffrn_orient_matrix_UB_21      0.0319954000
_diffrn_orient_matrix_UB_22      -0.0355512000
_diffrn_orient_matrix_UB_23      0.0135616000
_diffrn_orient_matrix_UB_31      -0.0609866000
_diffrn_orient_matrix_UB_32      -0.0163633000
_diffrn_orient_matrix_UB_33      0.0162809000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10496
_reflns_number_total             14650
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         14650
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.055
_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)+(0.0749P)²+2.0532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1764
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C51-C52 \\sim C51A-C52A
 with sigma of 0.02
 C54-C50A \\sim C54A-C50B
 with sigma of 0.04
 C52-C54 \\sim C52A-C54A
 with sigma of 0.04
 C51-C54 \\sim C51A-C54A
 with sigma of 0.02
 C51-C50A \\sim C51A-C50B
 with sigma of 0.02
 C52-C50A \\sim C52A-C50B
 with sigma of 0.04
 C48-C50A \\sim C48A-C50B
 with sigma of 0.04
 C52-C53 \\sim C52A-C53A
 with sigma of 0.02
 C52-C48 \\sim C52A-C48A
 with sigma of 0.04
 C48-C53 \\sim C48A-C53A
 with sigma of 0.02
 C48-C49A \\sim C48A-C49B
 with sigma of 0.02
 C50A-C49A \\sim C50B-C49B
 with sigma of 0.02
 C53-C49A \\sim C53A-C49B
 with sigma of 0.04
 C51-C53 \\sim C51A-C53A
 with sigma of 0.04
 C51-C49A \\sim C51A-C49B
 with sigma of 0.04
3. Restrained planarity
 C48A, C53A, C52A, C51A, C49B, C50B
 with sigma of 0.1
 C51, C52, C48, C53, C50A, C49A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C51) = Uanis(C52) = Uanis(C48) = Uanis(C53) = Uanis(C50A) = Uanis(C49A) =
Uanis(C48A) = Uanis(C53A) = Uanis(C52A) = Uanis(C51A) = Uanis(C49B) =
Uanis(C50B)
Uanis(C54A) = Uanis(C54)
5. Others
 Sof(C48A)=Sof(H48A)=Sof(C53A)=Sof(H53A)=Sof(C52A)=Sof(H52A)=Sof(C51A)=
 Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C49B)=Sof(H49B)=Sof(C50B)=
 Sof(H50B)=1-FVAR(1)
 Sof(C51)=Sof(C52)=Sof(H52)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C48)=
 Sof(H48)=Sof(C53)=Sof(H53)=Sof(C50A)=Sof(H50A)=Sof(C49A)=Sof(H49A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C39(H39), C9(H9), C27(H27), C24(H24), C36(H36)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
6.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C32(H32), C34(H34), C47(H47), C33(H33), C22(H22),
 C43(H43), C20(H20), C5(H5), C21(H21), C46(H46), C7(H7), C6(H6), C45(H45),
 C44(H44), C52(H52), C48(H48), C53(H53), C50A(H50A), C49A(H49A), C48A(H48A),
 C53A(H53A), C52A(H52A), C49B(H49B), C50B(H50B)
6.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C29(H29A,H29B,H29C), C11(H11A,H11B,H11C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C),
 C2(H2A,H2B,H2C), C54(H54A,H54B,H54C), C54A(H54D,H54E,H54F), C26(H26A,H26B,H26C)
;
_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 0.58842(4) 0.70942(3) 0.75551(2) 0.04756(12) Uani 1 1 d . . . . .
P1 P 0.31685(7) 0.54984(5) 0.76576(3) 0.02857(13) Uani 1 1 d . . . . .
S1 S 0.51932(7) 0.56225(5) 0.81369(3) 0.04233(17) Uani 1 1 d . . . . .
N2 N 0.2342(2) 0.43287(15) 0.72564(9) 0.0318(4) Uani 1 1 d . . . . .
N3 N 0.2757(2) 0.27557(16) 0.68810(9) 0.0340(4) Uani 1 1 d . . . . .
N1 N 0.3670(2) 0.65163(15) 0.72791(9) 0.0327(4) Uani 1 1 d . . . . .
N4 N 0.2551(2) 0.28750(16) 0.78207(9) 0.0345(4) Uani 1 1 d . . . . .
C15 C 0.2544(3) 0.34142(18) 0.73289(10) 0.0296(5) Uani 1 1 d . . . . .
C42 C 0.1853(3) 0.57136(19) 0.81204(12) 0.0373(5) Uani 1 1 d . . . . .
C3 C 0.2703(3) 0.70336(19) 0.69911(12) 0.0350(5) Uani 1 1 d . . . . .
C12 C 0.2100(3) 0.5698(2) 0.60479(12) 0.0436(6) Uani 1 1 d . . . . .
H12 H 0.273966 0.540681 0.630574 0.052 Uiso 1 1 calc R U . . .
C30 C 0.2183(3) 0.31413(19) 0.83930(11) 0.0364(5) Uani 1 1 d . . . . .
C35 C 0.3300(3) 0.3365(2) 0.88990(12) 0.0423(6) Uani 1 1 d . . . . .
C8 C 0.1942(3) 0.6643(2) 0.64057(12) 0.0410(6) Uani 1 1 d . . . . .
C18 C 0.2705(3) 0.2900(2) 0.62592(11) 0.0347(5) Uani 1 1 d . . . . .
C16 C 0.2912(3) 0.1844(2) 0.70986(12) 0.0431(6) Uani 1 1 d . . . . .
H16 H 0.307144 0.128170 0.688163 0.052 Uiso 1 1 calc R U . . .
C31 C 0.0667(3) 0.3069(2) 0.84201(13) 0.0435(6) Uani 1 1 d . . . . .
C19 C 0.1377(3) 0.2267(2) 0.58629(12) 0.0397(6) Uani 1 1 d . . . . .
C23 C 0.4001(3) 0.3582(2) 0.60738(12) 0.0409(6) Uani 1 1 d . . . . .
C4 C 0.2609(3) 0.7979(2) 0.72893(13) 0.0418(6) Uani 1 1 d . . . . .
C17 C 0.2793(3) 0.1912(2) 0.76686(12) 0.0430(6) Uani 1 1 d . . . . .
H17 H 0.285818 0.140798 0.792320 0.052 Uiso 1 1 calc R U . . .
C32 C 0.0358(4) 0.3326(3) 0.89774(15) 0.0552(8) Uani 1 1 d . . . . .
H32 H -0.061481 0.331648 0.901122 0.066 Uiso 1 1 calc R U . . .
C39 C 0.4878(3) 0.3306(2) 0.88913(13) 0.0465(6) Uani 1 1 d . . . . .
H39 H 0.507811 0.332680 0.848208 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3509(3) 0.8505(2) 0.78958(14) 0.0471(7) Uani 1 1 d . . . . .
H9 H 0.392065 0.798806 0.807067 0.057 Uiso 1 1 calc R U . . .
C34 C 0.2885(4) 0.3591(3) 0.94420(14) 0.0556(8) Uani 1 1 d . . . . .
H34 H 0.360044 0.374307 0.978822 0.067 Uiso 1 1 calc R U . . .
C47 C 0.0427(3) 0.5656(2) 0.78420(15) 0.0505(7) Uani 1 1 d . . . . .
H47 H 0.013810 0.546461 0.743248 0.061 Uiso 1 1 calc R U . . .
C27 C 0.5473(3) 0.4198(3) 0.65033(14) 0.0512(7) Uani 1 1 d . . . . .
H27 H 0.522756 0.423466 0.690543 0.061 Uiso 1 1 calc R U . . .
C33 C 0.1452(4) 0.3594(3) 0.94806(15) 0.0616(9) Uani 1 1 d . . . . .
H33 H 0.121982 0.377820 0.984701 0.074 Uiso 1 1 calc R U . . .
C22 C 0.3920(4) 0.3619(3) 0.54630(14) 0.0517(7) Uani 1 1 d . . . . .
H22 H 0.475869 0.407118 0.532295 0.062 Uiso 1 1 calc R U . . .
C24 C -0.0025(3) 0.1520(2) 0.60684(14) 0.0490(7) Uani 1 1 d . . . . .
H24 H 0.025902 0.147138 0.649067 0.059 Uiso 1 1 calc R U . . .
C43 C 0.2265(4) 0.5997(2) 0.87294(14) 0.0528(7) Uani 1 1 d . . . . .
H43 H 0.322303 0.604027 0.891706 0.063 Uiso 1 1 calc R U . . .
C20 C 0.1391(4) 0.2345(3) 0.52615(13) 0.0494(7) Uani 1 1 d . . . . .
H20 H 0.052876 0.193739 0.498632 0.059 Uiso 1 1 calc R U . . .
C5 C 0.1668(4) 0.8465(3) 0.69902(16) 0.0564(8) Uani 1 1 d . . . . .
H5 H 0.157324 0.907799 0.718162 0.068 Uiso 1 1 calc R U . . .
C14 C 0.2902(5) 0.6071(3) 0.55214(16) 0.0642(9) Uani 1 1 d . . . . .
H14A H 0.231999 0.639182 0.527171 0.096 Uiso 1 1 calc R U . . .
H14B H 0.298757 0.545950 0.529559 0.096 Uiso 1 1 calc R U . . .
H14C H 0.390224 0.659422 0.566698 0.096 Uiso 1 1 calc R U . . .
C21 C 0.2648(4) 0.3011(3) 0.50634(13) 0.0549(8) Uani 1 1 d . . . . .
H21 H 0.263313 0.304762 0.465828 0.066 Uiso 1 1 calc R U . . .
C10 C 0.2552(4) 0.8796(3) 0.83205(16) 0.0628(9) Uani 1 1 d . . . . .
H10A H 0.217492 0.933021 0.816980 0.094 Uiso 1 1 calc R U . . .
H10B H 0.317003 0.908122 0.870538 0.094 Uiso 1 1 calc R U . . .
H10C H 0.170822 0.815969 0.835350 0.094 Uiso 1 1 calc R U . . .
C36 C -0.0594(3) 0.2658(3) 0.78821(15) 0.0538(7) Uani 1 1 d . . . . .
H36 H -0.021372 0.302581 0.754823 0.065 Uiso 1 1 calc R U . . .
C13 C 0.0567(4) 0.4802(3) 0.58365(17) 0.0659(9) Uani 1 1 d . . . . .
H13A H 0.012153 0.454235 0.617446 0.099 Uiso 1 1 calc R U . . .
H13B H 0.070549 0.421905 0.560452 0.099 Uiso 1 1 calc R U . . .
H13C H -0.009697 0.507811 0.559697 0.099 Uiso 1 1 calc R U . . .
C46 C -0.0573(4) 0.5887(3) 0.8184(2) 0.0701(10) Uani 1 1 d . . . . .
H46 H -0.152837 0.585314 0.799815 0.084 Uiso 1 1 calc R U . . .
C7 C 0.1024(4) 0.7169(3) 0.61332(15) 0.0560(8) Uani 1 1 d . . . . .
H7 H 0.049826 0.690677 0.574760 0.067 Uiso 1 1 calc R U . . .
C1 C 0.7756(4) 0.8199(3) 0.74398(18) 0.0665(9) Uani 1 1 d . . . . .
H1A H 0.805127 0.878610 0.776325 0.080 Uiso 1 1 calc R U . . .
H1B H 0.855593 0.789267 0.746336 0.080 Uiso 1 1 calc R U . . .
C6 C 0.0885(4) 0.8066(3) 0.64255(16) 0.0626(9) Uani 1 1 d . . . . .
H6 H 0.026072 0.840105 0.624000 0.075 Uiso 1 1 calc R U . . .
C40 C 0.4915(4) 0.2223(3) 0.90918(16) 0.0634(9) Uani 1 1 d . . . . .
H40A H 0.472383 0.219052 0.949307 0.095 Uiso 1 1 calc R U . . .
H40B H 0.589872 0.217644 0.907266 0.095 Uiso 1 1 calc R U . . .
H40C H 0.414433 0.163054 0.883400 0.095 Uiso 1 1 calc R U . . .
C41 C 0.6152(4) 0.4237(3) 0.92909(15) 0.0618(8) Uani 1 1 d . . . . .
H41A H 0.605372 0.491195 0.920894 0.093 Uiso 1 1 calc R U . . .
H41B H 0.712327 0.423038 0.921459 0.093 Uiso 1 1 calc R U . . .
H41C H 0.608139 0.415175 0.970041 0.093 Uiso 1 1 calc R U . . .
C45 C -0.0166(5) 0.6162(3) 0.8784(2) 0.0764(12) Uani 1 1 d . . . . .
H45 H -0.084202 0.631284 0.900562 0.092 Uiso 1 1 calc R U . . .
C29 C 0.6263(4) 0.5344(3) 0.6379(2) 0.0736(10) Uani 1 1 d . . . . .
H29A H 0.656301 0.532649 0.599427 0.110 Uiso 1 1 calc R U . . .
H29B H 0.715050 0.569633 0.667741 0.110 Uiso 1 1 calc R U . . .
H29C H 0.557676 0.573596 0.638498 0.110 Uiso 1 1 calc R U . . .
C44 C 0.1253(6) 0.6218(3) 0.90629(18) 0.0745(11) Uani 1 1 d . . . . .
H44 H 0.153116 0.640274 0.947314 0.089 Uiso 1 1 calc R U . . .
C11 C 0.4865(4) 0.9517(3) 0.78419(19) 0.0703(10) Uani 1 1 d . . . . .
H11A H 0.550091 0.931991 0.759597 0.105 Uiso 1 1 calc R U . . .
H11B H 0.544692 0.982926 0.823006 0.105 Uiso 1 1 calc R U . . .
H11C H 0.449514 1.003481 0.766585 0.105 Uiso 1 1 calc R U . . .
C37 C -0.2042(4) 0.2869(4) 0.7972(2) 0.0802(11) Uani 1 1 d . . . . .
H37A H -0.248121 0.246772 0.827601 0.120 Uiso 1 1 calc R U . . .
H37B H -0.275983 0.264353 0.760615 0.120 Uiso 1 1 calc R U . . .
H37C H -0.179836 0.362763 0.808947 0.120 Uiso 1 1 calc R U . . .
C38 C -0.1016(4) 0.1438(3) 0.77087(19) 0.0737(10) Uani 1 1 d . . . . .
H38A H -0.012236 0.128954 0.764024 0.110 Uiso 1 1 calc R U . . .
H38B H -0.176701 0.120140 0.735251 0.110 Uiso 1 1 calc R U . . .
H38C H -0.142396 0.105801 0.802484 0.110 Uiso 1 1 calc R U . . .
C25 C -0.0566(6) 0.0379(3) 0.5734(2) 0.0893(14) Uani 1 1 d . . . . .
H25A H -0.095406 0.039062 0.532534 0.134 Uiso 1 1 calc R U . . .
H25B H -0.135838 -0.009454 0.591178 0.134 Uiso 1 1 calc R U . . .
H25C H 0.027328 0.012441 0.575386 0.134 Uiso 1 1 calc R U . . .
C28 C 0.6549(5) 0.3565(4) 0.6488(2) 0.0932(15) Uani 1 1 d . . . . .
H28A H 0.604026 0.283898 0.656531 0.140 Uiso 1 1 calc R U . . .
H28B H 0.743999 0.390984 0.678603 0.140 Uiso 1 1 calc R U . . .
H28C H 0.684411 0.354765 0.610278 0.140 Uiso 1 1 calc R U . . .
C2 C 0.7661(6) 0.8657(4) 0.6863(2) 0.0888(13) Uani 1 1 d . . . . .
H2A H 0.747143 0.809794 0.653879 0.133 Uiso 1 1 calc R U . . .
H2B H 0.860550 0.923015 0.685406 0.133 Uiso 1 1 calc R U . . .
H2C H 0.684432 0.893604 0.682572 0.133 Uiso 1 1 calc R U . . .
C51 C 0.9074(15) 0.9940(9) 0.9245(7) 0.0861(7) Uani 0.530(10) 1 d D . P A 1
C52 C 0.8085(12) 1.0434(9) 0.9392(5) 0.0861(7) Uani 0.530(10) 1 d D . P A 1
H52 H 0.842696 1.118605 0.944943 0.103 Uiso 0.530(10) 1 calc R U P A 1
C54 C 1.066(4) 1.057(2) 0.916(3) 0.107(5) Uani 0.530(10) 1 d D . P A 1
H54A H 1.068111 1.061006 0.874204 0.160 Uiso 0.530(10) 1 calc R U P A 1
H54B H 1.133982 1.021225 0.930926 0.160 Uiso 0.530(10) 1 calc R U P A 1
H54C H 1.098731 1.128592 0.936833 0.160 Uiso 0.530(10) 1 calc R U P A 1
C48 C 0.6092(12) 0.8746(10) 0.9359(5) 0.0861(7) Uani 0.530(10) 1 d D . P A 1
H48 H 0.510446 0.832859 0.939828 0.103 Uiso 0.530(10) 1 calc R U P A 1
C53 C 0.6565(12) 0.9850(9) 0.9461(5) 0.0861(7) Uani 0.530(10) 1 d D . P A 1
H53 H 0.592182 1.020132 0.957032 0.103 Uiso 0.530(10) 1 calc R U P A 1
C50A C 0.8570(13) 0.8815(8) 0.9148(5) 0.0861(7) Uani 0.530(10) 1 d D . P A 1
H50A H 0.921663 0.845652 0.905274 0.103 Uiso 0.530(10) 1 calc R U P A 1
C49A C 0.7077(14) 0.8248(8) 0.9199(4) 0.0861(7) Uani 0.530(10) 1 d D . P A 1
H49A H 0.671800 0.749725 0.912112 0.103 Uiso 0.530(10) 1 calc R U P A 1
C48A C 0.5992(13) 0.9143(11) 0.9516(5) 0.0861(7) Uani 0.470(10) 1 d D . P A 2
H48A H 0.499849 0.890096 0.959234 0.103 Uiso 0.470(10) 1 calc R U P A 2
C53A C 0.6880(13) 1.0233(10) 0.9663(5) 0.0861(7) Uani 0.470(10) 1 d D . P A 2
H53A H 0.650920 1.072008 0.984555 0.103 Uiso 0.470(10) 1 calc R U P A 2
C52A C 0.8343(14) 1.0566(10) 0.9526(5) 0.0861(7) Uani 0.470(10) 1 d D . P A 2
H52A H 0.895712 1.129020 0.963247 0.103 Uiso 0.470(10) 1 calc R U P A 2
C51A C 0.8942(17) 0.9885(11) 0.9240(9) 0.0861(7) Uani 0.470(10) 1 d D . P A 2
C54A C 1.051(4) 1.031(3) 0.909(4) 0.107(5) Uani 0.470(10) 1 d D . P A 2
H54D H 1.071222 0.973359 0.888082 0.160 Uiso 0.470(10) 1 calc R U P A 2
H54E H 1.123681 1.057956 0.945575 0.160 Uiso 0.470(10) 1 calc R U P A 2
H54F H 1.058680 1.087966 0.885296 0.160 Uiso 0.470(10) 1 calc R U P A 2
C49B C 0.6545(16) 0.8415(9) 0.9261(5) 0.0861(7) Uani 0.470(10) 1 d D . P A 2
H49B H 0.597143 0.767841 0.919380 0.103 Uiso 0.470(10) 1 calc R U P A 2
C50B C 0.7980(15) 0.8809(9) 0.9107(5) 0.0861(7) Uani 0.470(10) 1 d D . P A 2
H50B H 0.832003 0.832663 0.890253 0.103 Uiso 0.470(10) 1 calc R U P A 2
C26 C -0.1310(5) 0.1948(4) 0.6012(3) 0.1099(19) Uani 1 1 d . . . . .
H26A H -0.157441 0.204237 0.560481 0.165 Uiso 1 1 calc R U . . .
H26B H -0.099783 0.263117 0.625832 0.165 Uiso 1 1 calc R U . . .
H26C H -0.217915 0.144358 0.613651 0.165 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 P1 2.7691(7) . ?
Zn1 S1 2.3986(8) . ?
Zn1 N1 1.963(2) . ?
Zn1 C1 1.942(3) . ?
P1 S1 2.0232(8) . ?
P1 N2 1.620(2) . ?
P1 N1 1.626(2) . ?
P1 C42 1.817(3) . ?
N2 C15 1.308(3) . ?
N3 C15 1.375(3) . ?
N3 C18 1.446(3) . ?
N3 C16 1.385(3) . ?
N1 C3 1.440(3) . ?
N4 C15 1.377(3) . ?
N4 C30 1.448(3) . ?
N4 C17 1.398(3) . ?
C42 C47 1.386(4) . ?
C42 C43 1.382(4) . ?
C3 C8 1.401(4) . ?
C3 C4 1.417(4) . ?
C12 H12 0.9800 . ?
C12 C8 1.505(4) . ?
C12 C14 1.532(4) . ?
C12 C13 1.518(4) . ?
C30 C35 1.397(4) . ?
C30 C31 1.414(4) . ?
C35 C39 1.523(4) . ?
C35 C34 1.393(4) . ?
C8 C7 1.400(4) . ?
C18 C19 1.403(4) . ?
C18 C23 1.394(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.322(4) . ?
C31 C32 1.388(4) . ?
C31 C36 1.516(4) . ?
C19 C24 1.518(4) . ?
C19 C20 1.388(4) . ?
C23 C27 1.520(4) . ?
C23 C22 1.394(4) . ?
C4 C9 1.507(4) . ?
C4 C5 1.402(4) . ?
C17 H17 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.375(5) . ?
C39 H39 0.9800 . ?
C39 C40 1.549(4) . ?
C39 C41 1.528(4) . ?
C9 H9 0.9800 . ?
C9 C10 1.526(4) . ?
C9 C11 1.535(5) . ?
C34 H34 0.9300 . ?
C34 C33 1.372(5) . ?
C47 H47 0.9300 . ?
C47 C46 1.400(4) . ?
C27 H27 0.9800 . ?
C27 C29 1.516(5) . ?
C27 C28 1.524(5) . ?
C33 H33 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.367(5) . ?
C24 H24 0.9800 . ?
C24 C25 1.525(5) . ?
C24 C26 1.500(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.392(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 H21 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C36 H36 0.9800 . ?
C36 C37 1.524(5) . ?
C36 C38 1.534(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C45 1.361(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.373(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.497(6) . ?
C6 H6 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C45 H45 0.9300 . ?
C45 C44 1.383(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C44 H44 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C51 C52 1.372(11) . ?
C51 C54 1.499(12) . ?
C51 C50A 1.392(11) . ?
C52 H52 0.9300 . ?
C52 C53 1.419(11) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C48 H48 0.9300 . ?
C48 C53 1.367(12) . ?
C48 C49A 1.382(12) . ?
C53 H53 0.9300 . ?
C50A H50A 0.9300 . ?
C50A C49A 1.381(12) . ?
C49A H49A 0.9300 . ?
C48A H48A 0.9300 . ?
C48A C53A 1.389(13) . ?
C48A C49B 1.373(12) . ?
C53A H53A 0.9300 . ?
C53A C52A 1.389(12) . ?
C52A H52A 0.9300 . ?
C52A C51A 1.387(12) . ?
C51A C54A 1.488(12) . ?
C51A C50B 1.390(12) . ?
C54A H54D 0.9600 . ?
C54A H54E 0.9600 . ?
C54A H54F 0.9600 . ?
C49B H49B 0.9300 . ?
C49B C50B 1.384(13) . ?
C50B H50B 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
S1 Zn1 P1 45.40(2) . . ?
N1 Zn1 P1 35.25(6) . . ?
N1 Zn1 S1 80.63(6) . . ?
C1 Zn1 P1 177.09(12) . . ?
C1 Zn1 S1 136.66(11) . . ?
C1 Zn1 N1 142.66(13) . . ?
S1 P1 Zn1 57.58(2) . . ?
N2 P1 Zn1 127.74(8) . . ?
N2 P1 S1 111.80(8) . . ?
N2 P1 N1 114.64(11) . . ?
N2 P1 C42 108.18(11) . . ?
N1 P1 Zn1 44.18(7) . . ?
N1 P1 S1 101.74(8) . . ?
N1 P1 C42 107.72(11) . . ?
C42 P1 Zn1 123.33(8) . . ?
C42 P1 S1 112.69(10) . . ?
P1 S1 Zn1 77.03(3) . . ?
C15 N2 P1 128.91(18) . . ?
C15 N3 C18 127.33(19) . . ?
C15 N3 C16 109.8(2) . . ?
C16 N3 C18 122.6(2) . . ?
P1 N1 Zn1 100.58(10) . . ?
C3 N1 Zn1 129.28(16) . . ?
C3 N1 P1 127.19(16) . . ?
C15 N4 C30 127.9(2) . . ?
C15 N4 C17 109.3(2) . . ?
C17 N4 C30 122.4(2) . . ?
N2 C15 N3 124.0(2) . . ?
N2 C15 N4 131.1(2) . . ?
N3 C15 N4 104.90(19) . . ?
C47 C42 P1 118.1(2) . . ?
C43 C42 P1 122.1(2) . . ?
C43 C42 C47 119.7(3) . . ?
C8 C3 N1 120.0(2) . . ?
C8 C3 C4 120.4(2) . . ?
C4 C3 N1 119.5(2) . . ?
C8 C12 H12 107.9 . . ?
C8 C12 C14 110.4(2) . . ?
C8 C12 C13 111.6(3) . . ?
C14 C12 H12 107.9 . . ?
C13 C12 H12 107.9 . . ?
C13 C12 C14 110.9(3) . . ?
C35 C30 N4 118.6(2) . . ?
C35 C30 C31 122.9(2) . . ?
C31 C30 N4 118.3(2) . . ?
C30 C35 C39 124.0(2) . . ?
C34 C35 C30 116.7(3) . . ?
C34 C35 C39 119.2(3) . . ?
C3 C8 C12 122.9(2) . . ?
C7 C8 C3 118.9(3) . . ?
C7 C8 C12 118.2(3) . . ?
C19 C18 N3 117.5(2) . . ?
C23 C18 N3 119.2(2) . . ?
C23 C18 C19 123.0(2) . . ?
N3 C16 H16 125.9 . . ?
C17 C16 N3 108.1(2) . . ?
C17 C16 H16 125.9 . . ?
C30 C31 C36 122.4(3) . . ?
C32 C31 C30 116.5(3) . . ?
C32 C31 C36 120.9(3) . . ?
C18 C19 C24 122.7(2) . . ?
C20 C19 C18 116.9(3) . . ?
C20 C19 C24 120.4(3) . . ?
C18 C23 C27 122.5(2) . . ?
C22 C23 C18 116.5(3) . . ?
C22 C23 C27 120.9(3) . . ?
C3 C4 C9 123.4(2) . . ?
C5 C4 C3 117.7(3) . . ?
C5 C4 C9 118.9(2) . . ?
N4 C17 H17 126.1 . . ?
C16 C17 N4 107.9(2) . . ?
C16 C17 H17 126.1 . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.8(3) . . ?
C33 C32 H32 119.1 . . ?
C35 C39 H39 108.4 . . ?
C35 C39 C40 109.6(3) . . ?
C35 C39 C41 113.3(3) . . ?
C40 C39 H39 108.4 . . ?
C41 C39 H39 108.4 . . ?
C41 C39 C40 108.6(3) . . ?
C4 C9 H9 107.6 . . ?
C4 C9 C10 113.4(3) . . ?
C4 C9 C11 110.4(3) . . ?
C10 C9 H9 107.6 . . ?
C10 C9 C11 109.9(3) . . ?
C11 C9 H9 107.6 . . ?
C35 C34 H34 119.1 . . ?
C33 C34 C35 121.9(3) . . ?
C33 C34 H34 119.1 . . ?
C42 C47 H47 120.3 . . ?
C42 C47 C46 119.3(3) . . ?
C46 C47 H47 120.3 . . ?
C23 C27 H27 108.0 . . ?
C23 C27 C28 108.8(3) . . ?
C29 C27 C23 113.9(3) . . ?
C29 C27 H27 108.0 . . ?
C29 C27 C28 109.9(3) . . ?
C28 C27 H27 108.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C23 C22 H22 118.9 . . ?
C21 C22 C23 122.1(3) . . ?
C21 C22 H22 118.9 . . ?
C19 C24 H24 107.7 . . ?
C19 C24 C25 111.7(3) . . ?
C25 C24 H24 107.7 . . ?
C26 C24 C19 112.2(3) . . ?
C26 C24 H24 107.7 . . ?
C26 C24 C25 109.8(4) . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.5(3) . . ?
C21 C20 H20 119.2 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
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 . . ?
C31 C36 H36 108.0 . . ?
C31 C36 C37 113.7(3) . . ?
C31 C36 C38 110.7(3) . . ?
C37 C36 H36 108.0 . . ?
C37 C36 C38 108.2(3) . . ?
C38 C36 H36 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C47 C46 H46 119.6 . . ?
C45 C46 C47 120.9(4) . . ?
C45 C46 H46 119.6 . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.1(3) . . ?
C6 C7 H7 119.4 . . ?
Zn1 C1 H1A 108.6 . . ?
Zn1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 Zn1 114.9(3) . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C46 C45 H45 120.0 . . ?
C46 C45 C44 120.0(3) . . ?
C44 C45 H45 120.0 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H44 120.0 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C52 C51 C54 122.4(14) . . ?
C52 C51 C50A 119.1(10) . . ?
C50A C51 C54 118.4(13) . . ?
C51 C52 H52 118.5 . . ?
C51 C52 C53 123.1(10) . . ?
C53 C52 H52 118.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C48 H48 119.9 . . ?
C53 C48 C49A 120.2(9) . . ?
C49A C48 H48 119.9 . . ?
C52 C53 H53 121.6 . . ?
C48 C53 C52 116.8(9) . . ?
C48 C53 H53 121.6 . . ?
C51 C50A H50A 121.1 . . ?
C49A C50A C51 117.7(9) . . ?
C49A C50A H50A 121.1 . . ?
C48 C49A C50A 123.1(9) . . ?
C48 C49A H49A 118.5 . . ?
C50A C49A H49A 118.5 . . ?
C53A C48A H48A 119.1 . . ?
C49B C48A H48A 119.1 . . ?
C49B C48A C53A 121.7(10) . . ?
C48A C53A H53A 121.4 . . ?
C48A C53A C52A 117.2(10) . . ?
C52A C53A H53A 121.4 . . ?
C53A C52A H52A 118.0 . . ?
C51A C52A C53A 124.0(11) . . ?
C51A C52A H52A 118.0 . . ?
C52A C51A C54A 120.9(15) . . ?
C52A C51A C50B 115.1(11) . . ?
C50B C51A C54A 124.0(15) . . ?
C51A C54A H54D 109.5 . . ?
C51A C54A H54E 109.5 . . ?
C51A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C48A C49B H49B 121.0 . . ?
C48A C49B C50B 118.0(10) . . ?
C50B C49B H49B 121.0 . . ?
C51A C50B H50B 118.1 . . ?
C49B C50B C51A 123.7(11) . . ?
C49B C50B H50B 118.1 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 P1 N2 C15 87.3(2) . . . . ?
Zn1 P1 N1 C3 -161.8(3) . . . . ?
Zn1 P1 C42 C47 114.5(2) . . . . ?
Zn1 P1 C42 C43 -61.4(2) . . . . ?
Zn1 N1 C3 C8 115.2(2) . . . . ?
Zn1 N1 C3 C4 -60.6(3) . . . . ?
P1 N2 C15 N3 -132.1(2) . . . . ?
P1 N2 C15 N4 50.2(4) . . . . ?
P1 N1 C3 C8 -88.1(3) . . . . ?
P1 N1 C3 C4 96.1(3) . . . . ?
P1 C42 C47 C46 -175.9(2) . . . . ?
P1 C42 C43 C44 176.1(3) . . . . ?
S1 P1 N2 C15 22.2(2) . . . . ?
S1 P1 N1 Zn1 1.23(9) . . . . ?
S1 P1 N1 C3 -160.6(2) . . . . ?
S1 P1 C42 C47 179.61(19) . . . . ?
S1 P1 C42 C43 3.8(2) . . . . ?
N2 P1 N1 Zn1 -119.61(10) . . . . ?
N2 P1 N1 C3 78.5(2) . . . . ?
N2 P1 C42 C47 -56.3(2) . . . . ?
N2 P1 C42 C43 127.9(2) . . . . ?
N3 C18 C19 C24 5.0(4) . . . . ?
N3 C18 C19 C20 -174.6(2) . . . . ?
N3 C18 C23 C27 -0.9(4) . . . . ?
N3 C18 C23 C22 174.9(2) . . . . ?
N3 C16 C17 N4 0.3(3) . . . . ?
N1 P1 N2 C15 137.3(2) . . . . ?
N1 P1 C42 C47 68.2(2) . . . . ?
N1 P1 C42 C43 -107.7(2) . . . . ?
N1 C3 C8 C12 -0.9(4) . . . . ?
N1 C3 C8 C7 -179.2(3) . . . . ?
N1 C3 C4 C9 1.7(4) . . . . ?
N1 C3 C4 C5 179.2(2) . . . . ?
N4 C30 C35 C39 -2.3(4) . . . . ?
N4 C30 C35 C34 -178.4(2) . . . . ?
N4 C30 C31 C32 179.7(2) . . . . ?
N4 C30 C31 C36 4.0(4) . . . . ?
C15 N3 C18 C19 -101.9(3) . . . . ?
C15 N3 C18 C23 83.5(3) . . . . ?
C15 N3 C16 C17 0.4(3) . . . . ?
C15 N4 C30 C35 -119.9(3) . . . . ?
C15 N4 C30 C31 65.6(3) . . . . ?
C15 N4 C17 C16 -0.8(3) . . . . ?
C42 P1 N2 C15 -102.5(2) . . . . ?
C42 P1 N1 Zn1 119.92(11) . . . . ?
C42 P1 N1 C3 -41.9(2) . . . . ?
C42 C47 C46 C45 -0.3(5) . . . . ?
C42 C43 C44 C45 -0.5(5) . . . . ?
C3 C8 C7 C6 1.3(5) . . . . ?
C3 C4 C9 C10 -133.2(3) . . . . ?
C3 C4 C9 C11 103.0(3) . . . . ?
C3 C4 C5 C6 -1.4(5) . . . . ?
C12 C8 C7 C6 -177.1(3) . . . . ?
C30 N4 C15 N2 6.5(4) . . . . ?
C30 N4 C15 N3 -171.5(2) . . . . ?
C30 N4 C17 C16 172.2(2) . . . . ?
C30 C35 C39 C40 -99.9(3) . . . . ?
C30 C35 C39 C41 138.5(3) . . . . ?
C30 C35 C34 C33 0.0(4) . . . . ?
C30 C31 C32 C33 -2.5(4) . . . . ?
C30 C31 C36 C37 -167.7(3) . . . . ?
C30 C31 C36 C38 70.3(4) . . . . ?
C35 C30 C31 C32 5.4(4) . . . . ?
C35 C30 C31 C36 -170.3(3) . . . . ?
C35 C34 C33 C32 2.8(5) . . . . ?
C8 C3 C4 C9 -174.1(3) . . . . ?
C8 C3 C4 C5 3.4(4) . . . . ?
C8 C7 C6 C5 0.8(6) . . . . ?
C18 N3 C15 N2 -4.1(4) . . . . ?
C18 N3 C15 N4 174.1(2) . . . . ?
C18 N3 C16 C17 -174.8(2) . . . . ?
C18 C19 C24 C25 -128.6(3) . . . . ?
C18 C19 C24 C26 107.6(4) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C18 C23 C27 C29 -139.7(3) . . . . ?
C18 C23 C27 C28 97.2(4) . . . . ?
C18 C23 C22 C21 -0.8(4) . . . . ?
C16 N3 C15 N2 -179.0(2) . . . . ?
C16 N3 C15 N4 -0.8(3) . . . . ?
C16 N3 C18 C19 72.4(3) . . . . ?
C16 N3 C18 C23 -102.2(3) . . . . ?
C31 C30 C35 C39 171.9(2) . . . . ?
C31 C30 C35 C34 -4.2(4) . . . . ?
C31 C32 C33 C34 -1.4(5) . . . . ?
C19 C18 C23 C27 -175.3(2) . . . . ?
C19 C18 C23 C22 0.6(4) . . . . ?
C19 C20 C21 C22 -0.3(5) . . . . ?
C23 C18 C19 C24 179.5(2) . . . . ?
C23 C18 C19 C20 -0.2(4) . . . . ?
C23 C22 C21 C20 0.7(5) . . . . ?
C4 C3 C8 C12 174.9(3) . . . . ?
C4 C3 C8 C7 -3.4(4) . . . . ?
C4 C5 C6 C7 -0.7(6) . . . . ?
C17 N4 C15 N2 179.0(3) . . . . ?
C17 N4 C15 N3 1.0(3) . . . . ?
C17 N4 C30 C35 68.5(3) . . . . ?
C17 N4 C30 C31 -106.0(3) . . . . ?
C32 C31 C36 C37 16.8(4) . . . . ?
C32 C31 C36 C38 -105.2(3) . . . . ?
C39 C35 C34 C33 -176.3(3) . . . . ?
C9 C4 C5 C6 176.3(3) . . . . ?
C34 C35 C39 C40 76.1(3) . . . . ?
C34 C35 C39 C41 -45.5(4) . . . . ?
C47 C42 C43 C44 0.3(4) . . . . ?
C47 C46 C45 C44 0.2(6) . . . . ?
C27 C23 C22 C21 175.1(3) . . . . ?
C22 C23 C27 C29 44.6(4) . . . . ?
C22 C23 C27 C28 -78.4(4) . . . . ?
C24 C19 C20 C21 -179.6(3) . . . . ?
C43 C42 C47 C46 0.1(4) . . . . ?
C20 C19 C24 C25 51.1(4) . . . . ?
C20 C19 C24 C26 -72.7(4) . . . . ?
C5 C4 C9 C10 49.3(4) . . . . ?
C5 C4 C9 C11 -74.5(4) . . . . ?
C14 C12 C8 C3 -113.8(3) . . . . ?
C14 C12 C8 C7 64.5(4) . . . . ?
C36 C31 C32 C33 173.2(3) . . . . ?
C13 C12 C8 C3 122.4(3) . . . . ?
C13 C12 C8 C7 -59.3(4) . . . . ?
C46 C45 C44 C43 0.3(6) . . . . ?
C51 C52 C53 C48 -1.6(13) . . . . ?
C51 C50A C49A C48 -2.2(15) . . . . ?
C52 C51 C50A C49A 0.8(16) . . . . ?
C54 C51 C52 C53 178(4) . . . . ?
C54 C51 C50A C49A -177(4) . . . . ?
C53 C48 C49A C50A 1.8(13) . . . . ?
C50A C51 C52 C53 1.1(15) . . . . ?
C49A C48 C53 C52 0.1(12) . . . . ?
C48A C53A C52A C51A 1.8(14) . . . . ?
C48A C49B C50B C51A 5.5(18) . . . . ?
C53A C48A C49B C50B -5.2(14) . . . . ?
C53A C52A C51A C54A 178(5) . . . . ?
C53A C52A C51A C50B -2(2) . . . . ?
C52A C51A C50B C49B -2(2) . . . . ?
C54A C51A C50B C49B 178(5) . . . . ?
C49B C48A C53A C52A 1.8(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 11.6 0.0 ?
2 0.500 0.000 0.500 239.8 48.2 '1 Toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.192
_oxdiff_exptl_absorpt_empirical_full_min 0.862
