#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:27:45 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/61/7716167.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7716167
loop_
_publ_author_name
'Karmakar, Himadri'
'Kumar, Gobbilla Sai'
'Pal, Kuntal'
'Chandrasekhar, Vadapalli'
'Panda, Tarun K.'
_publ_section_title
;
 Tri-coordinated zinc alkyl complexes with N^S/Se
 coordination of imino-phosphanamidinate chalcogenide ligands as
 precursors for efficient hydroboration of nitriles and esters.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10592
_journal_page_last               10602
_journal_paper_doi               10.1039/d4dt00840e
_journal_volume                  53
_journal_year                    2024
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-03-19
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-03-20 deposited with the CCDC.	2024-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                94.294(2)
_cell_angle_beta                 97.700(2)
_cell_angle_gamma                109.859(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4591(2)
_cell_length_b                   13.2462(3)
_cell_length_c                   22.8703(6)
_cell_measurement_reflns_used    18586
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.9710
_cell_measurement_theta_min      2.8410
_cell_volume                     2648.49(12)
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_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_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.134
_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
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.066
_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_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0676
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10496
_reflns_number_total             14650
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00840e2.cif
_cod_data_source_block           aj2209
_cod_depositor_comments
'Adding full bibliography for 7716164--7716167.cif.'
_cod_original_cell_volume        2648.49(11)
_cod_database_code               7716167
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         CHNPSZn
_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.
;
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
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_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_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) . . . . ?
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'
