# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Zn2
_database_code_depnum_ccdc_archive 'CCDC 2170963'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-05-06 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_audit_creation_date             2021-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H27 Cl2 N2 P Zn'
_chemical_formula_sum            'C24 H27 Cl2 N2 P Zn'
_chemical_formula_weight         510.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Zn P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.6677(4)
_cell_length_b                   11.6496(3)
_cell_length_c                   12.2679(5)
_cell_angle_alpha                109.146(3)
_cell_angle_beta                 112.870(4)
_cell_angle_gamma                91.797(3)
_cell_volume                     1182.45(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7495
_cell_measurement_temperature    169.99(11)
_cell_measurement_theta_max      70.0090
_cell_measurement_theta_min      4.1980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12599
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.025
_diffrn_reflns_theta_min         4.086
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -124.00 -75.00   0.50    0.05    --  -26.54-125.00 132.00   98
  2  ω   -135.00 -60.00   0.50    0.05    --  -26.54-146.00 -33.00  150
  3  ω     32.00 108.00   0.50    0.05    --   26.54-146.00 -33.00  152
  4  ω   -168.00 -59.00   0.50    0.05    --  -70.34-146.00 -33.00  218
  5  ω   -168.00 -74.00   0.50    0.05    --  -70.34-125.00 132.00  188
  6  ω   -112.00 -13.00   0.50    0.05    --  -70.34 125.00-149.00  198
  7  ω     67.00 152.00   0.50    0.05    --   70.34 146.00  16.00  170
  8  ω     80.00 153.00   0.50    0.05    --   70.34 125.00-149.00  146
  9  ω     19.00 112.00   0.50    0.05    --   70.34-125.00 132.00  186
 10  ω   -168.00 -74.00   0.50    0.05    --  -99.00-125.00 132.00  188
 11  ω   -126.00 -24.00   0.50    0.05    --  -99.00 146.00  16.00  204
 12  ω   -168.00 -59.00   0.50    0.05    --  -99.00-146.00 -33.00  218
 13  ω     31.00 127.00   0.50    0.05    --  114.14-146.00 -33.00  192
 14  ω     19.00 112.00   0.50    0.05    --  114.14-125.00 132.00  186
 15  ω     66.00 169.00   0.50    0.05    --  114.14 146.00  16.00  206
 16  ω    -22.00  54.00   0.50    0.05    --  -26.54  19.00  30.00  152
 17  ω    -19.00   7.00   0.50    0.05    --  -26.54  19.00-180.00   52
 18  ω     -1.00  46.00   0.50    0.05    --  -26.54  19.00 -60.00   94
 19  ω   -131.00 -99.00   0.50    0.05    --  -26.54 -99.00  30.00   64
 20  ω    -10.00  40.00   0.50    0.05    --  -26.54  19.00 -90.00  100
 21  ω     19.00  47.00   0.50    0.05    --  -26.54  19.00-180.00   56
 22  ω    -21.00  12.00   0.50    0.05    --  -70.34  15.00 -30.00   66
 23  ω    -21.00  12.00   0.50    0.05    --  -70.34  15.00  60.00   66
 24  ω    -20.00  12.00   0.50    0.05    --  -70.34  15.00  30.00   64
 25  ω   -163.00 -92.00   0.50    0.05    --  -70.34-111.00 -90.00  142
 26  ω    -31.00  11.00   0.50    0.05    --  -70.34  30.00-180.00   84
 27  ω    -19.00  12.00   0.50    0.05    --  -70.34  15.00   0.00   62
 28  ω    -21.00   5.00   0.50    0.05    --  -70.34  15.00  90.00   52
 29  ω    -43.00 -17.00   0.50    0.05    --  -70.34  45.00-180.00   52
 30  ω    -45.00 -19.00   0.50    0.05    --  -70.34  45.00-150.00   52
 31  ω    -43.00  -6.00   0.50    0.05    --  -70.34  45.00  30.00   74
 32  ω     88.00 153.00   0.50    0.05    --   70.34 111.00  60.00  130
 33  ω    105.00 153.00   0.50    0.05    --   70.34 111.00 -30.00   96
 34  ω    -12.00  28.00   0.50    0.05    --   70.34 -15.00-180.00   80
 35  ω     24.00 103.00   0.50    0.05    --   70.34-111.00 -90.00  158
 36  ω    -33.00   8.00   0.50    0.05    --   70.34 -15.00 150.00   82
 37  ω    -42.00 -17.00   0.50    0.05    --  -99.00  43.00-120.00   50
 38  ω    -43.00 -18.00   0.50    0.05    --  -99.00  43.00 -90.00   50
 39  ω    -45.00 -20.00   0.50    0.05    --  -99.00  43.00-180.00   50
 40  ω   -168.00 -83.00   0.50    0.05    --  -99.00 -89.00  30.00  170
 41  ω    -73.00 -47.00   0.50    0.05    --  -99.00 125.00-149.00   52
 42  ω    -64.00 -30.00   0.50    0.05    --  -99.00  65.00   0.00   68
 43  ω    -44.00 -16.00   0.50    0.05    --  -99.00  43.00 150.00   56
 44  ω     76.00 102.00   0.50    0.05    --  114.14-104.00 -90.00   52
 45  ω     40.00  80.00   0.50    0.05    --  114.14 -65.00-180.00   80
 46  ω     11.00  37.00   0.50    0.05    --  114.14 -65.00-180.00   52
 47  ω     73.00 107.00   0.50    0.05    --  114.14-104.00-180.00   68
 48  ω     15.00  40.00   0.50    0.05    --  114.14 -32.00-150.00   50
 49  ω     93.00 131.00   0.50    0.05    --  114.14 104.00-180.00   76
 50  ω    134.00 162.00   0.50    0.05    --  114.14 104.00 150.00   56
 51  ω     26.00  65.00   0.50    0.05    --  114.14 -54.00  30.00   78
 52  ω     96.00 126.00   0.50    0.05    --  114.14 104.00 150.00   60
 53  ω     82.00 107.00   0.50    0.05    --  114.14-104.00 -30.00   50
 54  ω     12.00  44.00   0.50    0.05    --  114.14-104.00 -30.00   64
 55  ω     15.00 100.00   0.50    0.05    --  114.14 -77.00 120.00  170
 56  ω     16.00  41.00   0.50    0.05    --  114.14 -32.00-180.00   50
 57  ω     73.00 168.00   0.50    0.05    --  114.14 138.00  90.00  190
 58  ω     57.00 109.00   0.50    0.05    --  114.14 -77.00 -30.00  104
 59  ω     14.00  44.00   0.50    0.05    --  114.14 -77.00 -30.00   60
 60  ω     15.00  65.00   0.50    0.05    --  114.14 -54.00-120.00  100
 61  ω     31.00  62.00   0.50    0.05    --  114.14 -65.00 150.00   62
 62  ω     23.00  51.00   0.50    0.05    --  114.14 -43.00 -90.00   56
 63  ω    131.00 156.00   0.50    0.05    --  114.14 138.00  60.00   50
 64  ω     66.00  91.00   0.50    0.05    --  114.14-104.00 150.00   50
 65  ω     13.00  53.00   0.50    0.05    --  114.14-104.00 150.00   80
 66  ω     62.00 100.00   0.50    0.05    --  114.14-104.00  30.00   76
 67  ω     24.00  65.00   0.50    0.05    --  114.14 -54.00-180.00   82
 68  ω    140.00 165.00   0.50    0.05    --  114.14  21.00 150.00   50
 69  ω     20.00  46.00   0.50    0.05    --  114.14-104.00-180.00   52
 70  ω      2.00 135.00   0.50    0.05    --  114.14  21.00 150.00  266
 71  ω     38.00  64.00   0.50    0.05    --  114.14 -54.00   0.00   52
 72  ω     21.00  54.00   0.50    0.05    --  114.14-104.00  30.00   66
 73  ω     13.00  39.00   0.50    0.05    --  114.14-104.00 -90.00   52
 74  ω     15.00  40.00   0.50    0.05    --  114.14 -32.00-120.00   50
 75  ω    129.00 155.00   0.50    0.05    --  114.14 125.00-149.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0577251000
_diffrn_orient_matrix_UB_12      0.1403911000
_diffrn_orient_matrix_UB_13      0.0525874000
_diffrn_orient_matrix_UB_21      0.1011342000
_diffrn_orient_matrix_UB_22      -0.0212030000
_diffrn_orient_matrix_UB_23      -0.0731261000
_diffrn_orient_matrix_UB_31      -0.1318356000
_diffrn_orient_matrix_UB_32      0.0105460000
_diffrn_orient_matrix_UB_33      -0.1157448000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4240
_reflns_number_total             4411
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.071
_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)+(0.0672P)²+0.6132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1020
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C5(H5A,H5B), C7(H7A,H7B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C17(H17), C3(H3), C14(H14), C2(H2A), C23(H23), C21(H21), C16(H16),
 C15(H15), C20(H20), C22(H22), C19(H19)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.44233(3) 0.52338(2) 0.26043(2) 0.02275(11) Uani 1 1 d . . . . .
Cl2 Cl 0.51127(6) 0.64274(5) 0.17663(5) 0.03586(15) Uani 1 1 d . . . . .
Cl1 Cl 0.60702(6) 0.41487(6) 0.34720(5) 0.03792(15) Uani 1 1 d . . . . .
P1 P 0.69834(6) 0.92179(5) 0.59428(5) 0.02755(14) Uani 1 1 d . . . . .
N1 N 0.22143(18) 0.43275(15) 0.14775(15) 0.0232(3) Uani 1 1 d . . . . .
N2 N 0.34684(18) 0.62144(16) 0.38000(15) 0.0244(3) Uani 1 1 d . . . . .
H2 H 0.354100 0.581036 0.440141 0.029 Uiso 1 1 calc R . . . .
C9 C 0.1208(2) 0.48664(19) 0.18803(18) 0.0231(4) Uani 1 1 d . . . . .
C18 C 0.8968(2) 0.8991(2) 0.63587(19) 0.0283(4) Uani 1 1 d . . . . .
C12 C 0.6904(2) 0.97653(19) 0.74964(19) 0.0264(4) Uani 1 1 d . . . . .
C8 C 0.1825(2) 0.6107(2) 0.29835(18) 0.0260(4) Uani 1 1 d . . . . .
H8 H 0.176795 0.673646 0.260626 0.031 Uiso 1 1 calc R . . . .
C1 C 0.1765(2) 0.32797(19) 0.0445(2) 0.0280(4) Uani 1 1 d . . . . .
C4 C -0.0350(2) 0.4366(2) 0.12737(19) 0.0270(4) Uani 1 1 d . . . . .
C13 C 0.5755(2) 1.0420(2) 0.7597(2) 0.0300(4) Uani 1 1 d . . . . .
H13 H 0.508488 1.056911 0.689434 0.036 Uiso 1 1 calc R . . . .
C10 C 0.4248(2) 0.7523(2) 0.4541(2) 0.0291(4) Uani 1 1 d . . . . .
H10A H 0.383365 0.790619 0.514960 0.035 Uiso 1 1 calc R . . . .
H10B H 0.406395 0.797047 0.397083 0.035 Uiso 1 1 calc R . . . .
C11 C 0.5958(2) 0.7600(2) 0.5244(2) 0.0300(4) Uani 1 1 d . . . . .
H11A H 0.633943 0.709555 0.465761 0.036 Uiso 1 1 calc R . . . .
H11B H 0.615019 0.727826 0.591508 0.036 Uiso 1 1 calc R . . . .
C17 C 0.7919(3) 0.9578(2) 0.8582(2) 0.0353(5) Uani 1 1 d . . . . .
H17 H 0.870114 0.914579 0.854109 0.042 Uiso 1 1 calc R . . . .
C3 C -0.0818(2) 0.3281(2) 0.0205(2) 0.0343(5) Uani 1 1 d . . . . .
H3 H -0.184503 0.291487 -0.023236 0.041 Uiso 1 1 calc R . . . .
C14 C 0.5589(3) 1.0853(2) 0.8725(2) 0.0335(5) Uani 1 1 d . . . . .
H14 H 0.479895 1.127362 0.876871 0.040 Uiso 1 1 calc R . . . .
C2 C 0.0223(3) 0.2745(2) -0.0213(2) 0.0349(5) Uani 1 1 d . . . . .
H2A H -0.010310 0.202525 -0.093438 0.042 Uiso 1 1 calc R . . . .
C24 C 0.2973(3) 0.2771(2) 0.0060(2) 0.0366(5) Uani 1 1 d . . . . .
H24A H 0.350132 0.338882 -0.007163 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.251085 0.205889 -0.071505 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.368384 0.253963 0.071891 0.055 Uiso 1 1 calc GR . . . .
C23 C 0.9983(3) 0.9941(2) 0.6462(2) 0.0349(5) Uani 1 1 d . . . . .
H23 H 0.964017 1.064787 0.634723 0.042 Uiso 1 1 calc R . . . .
C21 C 1.2010(3) 0.8792(3) 0.6891(2) 0.0387(5) Uani 1 1 d . . . . .
H21 H 1.302376 0.872328 0.707122 0.046 Uiso 1 1 calc R . . . .
C16 C 0.7762(3) 1.0033(2) 0.9711(2) 0.0380(5) Uani 1 1 d . . . . .
H16 H 0.844789 0.991580 1.042829 0.046 Uiso 1 1 calc R . . . .
C15 C 0.6589(3) 1.0664(2) 0.9781(2) 0.0356(5) Uani 1 1 d . . . . .
H15 H 0.647931 1.095755 1.053922 0.043 Uiso 1 1 calc R . . . .
C20 C 1.1018(3) 0.7845(2) 0.6784(2) 0.0403(5) Uani 1 1 d . . . . .
H20 H 1.136514 0.713610 0.688952 0.048 Uiso 1 1 calc R . . . .
C22 C 1.1500(3) 0.9842(3) 0.6733(2) 0.0407(6) Uani 1 1 d . . . . .
H22 H 1.216982 1.048344 0.680720 0.049 Uiso 1 1 calc R . . . .
C5 C -0.1476(2) 0.4950(2) 0.1759(2) 0.0352(5) Uani 1 1 d . . . . .
H5A H -0.180912 0.443198 0.212161 0.042 Uiso 1 1 calc R . . . .
H5B H -0.236544 0.497544 0.104489 0.042 Uiso 1 1 calc R . . . .
C19 C 0.9510(3) 0.7939(2) 0.6519(2) 0.0371(5) Uani 1 1 d . . . . .
H19 H 0.885060 0.729206 0.644758 0.044 Uiso 1 1 calc R . . . .
C7 C 0.0809(2) 0.6366(3) 0.3685(2) 0.0407(6) Uani 1 1 d . . . . .
H7A H 0.116692 0.719390 0.432912 0.049 Uiso 1 1 calc R . . . .
H7B H 0.085900 0.578563 0.410702 0.049 Uiso 1 1 calc R . . . .
C6 C -0.0839(3) 0.6248(3) 0.2754(2) 0.0441(6) Uani 1 1 d . . . . .
H6A H -0.146472 0.645676 0.322150 0.053 Uiso 1 1 calc R . . . .
H6B H -0.088290 0.683035 0.233424 0.053 Uiso 1 1 calc R . . . .


_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 Cl2 2.2015(6) . ?
Zn1 Cl1 2.2265(6) . ?
Zn1 N1 2.0477(16) . ?
Zn1 N2 2.0806(17) . ?
P1 C18 1.836(2) . ?
P1 C12 1.834(2) . ?
P1 C11 1.852(2) . ?
N1 C9 1.339(3) . ?
N1 C1 1.344(3) . ?
N2 C8 1.487(2) . ?
N2 C10 1.485(3) . ?
C9 C8 1.520(3) . ?
C9 C4 1.397(3) . ?
C18 C23 1.396(3) . ?
C18 C19 1.390(3) . ?
C12 C13 1.389(3) . ?
C12 C17 1.404(3) . ?
C8 C7 1.517(3) . ?
C1 C2 1.392(3) . ?
C1 C24 1.492(3) . ?
C4 C3 1.392(3) . ?
C4 C5 1.512(3) . ?
C13 C14 1.383(3) . ?
C10 C11 1.523(3) . ?
C17 C16 1.381(3) . ?
C3 C2 1.378(3) . ?
C14 C15 1.374(3) . ?
C23 C22 1.390(3) . ?
C21 C20 1.377(4) . ?
C21 C22 1.376(4) . ?
C16 C15 1.385(4) . ?
C20 C19 1.381(3) . ?
C5 C6 1.518(4) . ?
C7 C6 1.526(3) . ?

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
Cl2 Zn1 Cl1 119.12(2) . . ?
N1 Zn1 Cl2 110.46(5) . . ?
N1 Zn1 Cl1 116.51(5) . . ?
N1 Zn1 N2 82.84(7) . . ?
N2 Zn1 Cl2 109.79(5) . . ?
N2 Zn1 Cl1 112.36(5) . . ?
C18 P1 C11 101.15(10) . . ?
C12 P1 C18 102.51(9) . . ?
C12 P1 C11 101.53(10) . . ?
C9 N1 Zn1 113.31(13) . . ?
C9 N1 C1 121.28(17) . . ?
C1 N1 Zn1 125.39(14) . . ?
C8 N2 Zn1 106.71(12) . . ?
C10 N2 Zn1 113.26(12) . . ?
C10 N2 C8 111.98(16) . . ?
N1 C9 C8 116.62(16) . . ?
N1 C9 C4 122.28(19) . . ?
C4 C9 C8 120.97(18) . . ?
C23 C18 P1 116.22(17) . . ?
C19 C18 P1 125.42(17) . . ?
C19 C18 C23 118.3(2) . . ?
C13 C12 P1 116.97(16) . . ?
C13 C12 C17 118.1(2) . . ?
C17 C12 P1 124.94(17) . . ?
N2 C8 C9 111.05(16) . . ?
N2 C8 C7 115.07(16) . . ?
C7 C8 C9 111.07(18) . . ?
N1 C1 C2 119.2(2) . . ?
N1 C1 C24 116.99(18) . . ?
C2 C1 C24 123.8(2) . . ?
C9 C4 C5 122.18(19) . . ?
C3 C4 C9 116.5(2) . . ?
C3 C4 C5 121.28(19) . . ?
C14 C13 C12 121.2(2) . . ?
N2 C10 C11 110.45(17) . . ?
C10 C11 P1 110.87(15) . . ?
C16 C17 C12 120.4(2) . . ?
C2 C3 C4 120.72(19) . . ?
C15 C14 C13 120.2(2) . . ?
C3 C2 C1 120.0(2) . . ?
C22 C23 C18 120.7(2) . . ?
C22 C21 C20 120.0(2) . . ?
C17 C16 C15 120.5(2) . . ?
C14 C15 C16 119.7(2) . . ?
C21 C20 C19 120.5(2) . . ?
C21 C22 C23 119.8(2) . . ?
C4 C5 C6 113.92(18) . . ?
C20 C19 C18 120.7(2) . . ?
C8 C7 C6 110.25(18) . . ?
C5 C6 C7 111.6(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 1.574
_oxdiff_exptl_absorpt_empirical_full_min 0.677
####################################################################### 
# 
# 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_Zn5
_database_code_depnum_ccdc_archive 'CCDC 2170964'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-05-06 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_audit_creation_date             2021-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H29 Cl2 N2 P Zn'
_chemical_formula_sum            'C29 H29 Cl2 N2 P Zn'
_chemical_formula_weight         572.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N P Cl Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   14.59830(10)
_cell_length_b                   11.35930(10)
_cell_length_c                   16.43550(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.4970(10)
_cell_angle_gamma                90
_cell_volume                     2670.76(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15454
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      75.1930
_cell_measurement_theta_min      2.7720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.837
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19525
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.559
_diffrn_reflns_theta_min         3.701
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  -5.00   0.50    0.05    --  -47.20  91.00 -55.00   66
  2  ω    -22.00  73.00   0.50    0.05    --   47.20 -91.00-169.00  190
  3  ω   -146.00-121.00   0.50    0.05    --  -99.00 -91.00-169.00   50
  4  ω   -116.00 -79.00   0.50    0.05    --  -99.00 -91.00-169.00   74
  5  ω   -104.00 -27.00   0.50    0.05    --  -99.00  91.00 -55.00  154
  6  ω     31.00 103.00   0.50    0.05    --  103.25 -91.00-169.00  144
  7  ω   -120.00 -77.00   0.50    0.05    --  -47.20-125.00 150.00   86
  8  ω   -118.00 -76.00   0.50    0.05    --  -47.20-125.00 -90.00   84
  9  ω     -2.00  23.00   0.50    0.05    --  -47.20  38.00 150.00   50
 10  ω    -33.00  -8.00   0.50    0.05    --  -47.20  38.00 150.00   50
 11  ω    -23.00  28.00   0.50    0.05    --  -47.20  19.00  60.00  102
 12  ω    -67.00 -29.00   0.50    0.05    --  -99.00  61.00 150.00   76
 13  ω    -65.00 -28.00   0.50    0.05    --  -99.00  61.00 120.00   74
 14  ω   -111.00 -86.00   0.50    0.05    --  -99.00 -30.00 150.00   50
 15  ω    -77.00 -26.00   0.50    0.05    --  -99.00  77.00 -60.00  102
 16  ω    -66.00 -40.00   0.50    0.05    --  -99.00  61.00 -90.00   52
 17  ω    -96.00 -39.00   0.50    0.05    --  -99.00  77.00 150.00  114
 18  ω   -166.00-122.00   0.50    0.05    --  -99.00 -30.00 150.00   88
 19  ω     32.00  60.00   0.50    0.05    --  103.25 -61.00-150.00   56
 20  ω     78.00 104.00   0.50    0.05    --  103.25 -77.00  60.00   52
 21  ω     31.00  64.00   0.50    0.05    --  103.25 -77.00  60.00   66
 22  ω     95.00 168.00   0.50    0.05    --  103.25  45.00 -90.00  146
 23  ω     39.00  72.00   0.50    0.05    --  103.25 -61.00-180.00   66
 24  ω    126.00 166.00   0.50    0.05    --  103.25  45.00-120.00   80
 25  ω     31.00  56.00   0.50    0.05    --  103.25 -61.00   0.00   50
 26  ω    103.00 128.00   0.50    0.05    --  103.25  91.00 -55.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0293601000
_diffrn_orient_matrix_UB_12      0.0483266000
_diffrn_orient_matrix_UB_13      -0.0785706000
_diffrn_orient_matrix_UB_21      -0.0550131000
_diffrn_orient_matrix_UB_22      0.1140148000
_diffrn_orient_matrix_UB_23      0.0070596000
_diffrn_orient_matrix_UB_31      0.0877718000
_diffrn_orient_matrix_UB_32      0.0554292000
_diffrn_orient_matrix_UB_33      0.0540573000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4958
_reflns_number_total             5281
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.031
_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)+(0.0575P)²+1.3498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0907
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C10(H10A,H10B), C7(H7A,H7B), C11(H11A,H11B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C25(H25), C3(H3), C23(H23), C2(H2A), C29(H29), C17(H17), C15(H15),
 C21(H21), C14(H14), C22(H22), C26(H26), C16(H16), C19(H19), C20(H20), C28(H28),
  C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.56549(2) 0.56875(2) 0.35079(2) 0.01997(9) Uani 1 1 d . . . . .
Cl1 Cl 0.54946(3) 0.68531(4) 0.45475(3) 0.03152(12) Uani 1 1 d . . . . .
P1 P 0.22394(3) 0.46709(4) 0.33101(3) 0.02242(11) Uani 1 1 d . . . . .
Cl2 Cl 0.52738(4) 0.62246(5) 0.21873(3) 0.04477(15) Uani 1 1 d . . . . .
N1 N 0.68741(9) 0.46887(12) 0.37218(8) 0.0194(3) Uani 1 1 d . . . . .
N2 N 0.50562(9) 0.40583(12) 0.36286(8) 0.0194(3) Uani 1 1 d . . . . .
H2 H 0.511995 0.389963 0.422337 0.023 Uiso 1 1 calc R . . . .
C9 C 0.66806(11) 0.35249(14) 0.36066(10) 0.0198(3) Uani 1 1 d . . . . .
C1 C 0.77619(11) 0.50489(15) 0.39923(10) 0.0207(3) Uani 1 1 d . . . . .
C24 C 0.79530(11) 0.63258(15) 0.41238(10) 0.0224(3) Uani 1 1 d . . . . .
C8 C 0.56590(11) 0.32015(14) 0.32952(10) 0.0198(3) Uani 1 1 d . . . . .
H8 H 0.552784 0.328979 0.268992 0.024 Uiso 1 1 calc R . . . .
C13 C 0.12715(12) 0.42502(15) 0.17028(12) 0.0257(4) Uani 1 1 d . . . . .
H13 H 0.102332 0.361477 0.194277 0.031 Uiso 1 1 calc R . . . .
C12 C 0.19381(11) 0.49692(15) 0.21898(10) 0.0217(3) Uani 1 1 d . . . . .
C4 C 0.73776(12) 0.26728(15) 0.37447(10) 0.0220(3) Uani 1 1 d . . . . .
C18 C 0.17718(12) 0.60432(16) 0.36606(10) 0.0221(3) Uani 1 1 d . . . . .
C25 C 0.85416(12) 0.67031(17) 0.48557(11) 0.0262(4) Uani 1 1 d . . . . .
H25 H 0.878181 0.615835 0.526531 0.031 Uiso 1 1 calc R . . . .
C3 C 0.82958(12) 0.30597(16) 0.40030(11) 0.0263(4) Uani 1 1 d . . . . .
H3 H 0.878175 0.251590 0.408904 0.032 Uiso 1 1 calc R . . . .
C23 C 0.08029(12) 0.60748(17) 0.36045(10) 0.0254(4) Uani 1 1 d . . . . .
H23 H 0.045094 0.540141 0.344380 0.031 Uiso 1 1 calc R . . . .
C2 C 0.84897(12) 0.42340(16) 0.41316(11) 0.0261(4) Uani 1 1 d . . . . .
H2A H 0.910318 0.448493 0.431079 0.031 Uiso 1 1 calc R . . . .
C6 C 0.61727(13) 0.11187(16) 0.31833(12) 0.0278(4) Uani 1 1 d . . . . .
H6A H 0.602003 0.030255 0.326805 0.033 Uiso 1 1 calc R . . . .
H6B H 0.613722 0.123904 0.259356 0.033 Uiso 1 1 calc R . . . .
C10 C 0.40470(11) 0.39576(16) 0.32414(11) 0.0236(3) Uani 1 1 d . . . . .
H10A H 0.380892 0.320112 0.337816 0.028 Uiso 1 1 calc R . . . .
H10B H 0.396642 0.401008 0.264221 0.028 Uiso 1 1 calc R . . . .
C29 C 0.75973(12) 0.71509(16) 0.35175(11) 0.0255(4) Uani 1 1 d . . . . .
H29 H 0.719368 0.691319 0.303405 0.031 Uiso 1 1 calc R . . . .
C7 C 0.54680(13) 0.19188(15) 0.34834(11) 0.0254(4) Uani 1 1 d . . . . .
H7A H 0.551539 0.181815 0.407641 0.031 Uiso 1 1 calc R . . . .
H7B H 0.483909 0.170635 0.320737 0.031 Uiso 1 1 calc R . . . .
C17 C 0.23003(13) 0.59165(16) 0.18167(11) 0.0261(4) Uani 1 1 d . . . . .
H17 H 0.274783 0.640013 0.213401 0.031 Uiso 1 1 calc R . . . .
C15 C 0.13430(14) 0.54171(18) 0.04980(12) 0.0314(4) Uani 1 1 d . . . . .
H15 H 0.114948 0.556108 -0.006717 0.038 Uiso 1 1 calc R . . . .
C21 C 0.08742(13) 0.81024(17) 0.40243(11) 0.0289(4) Uani 1 1 d . . . . .
H21 H 0.057659 0.878881 0.413905 0.035 Uiso 1 1 calc R . . . .
C11 C 0.35087(11) 0.49443(16) 0.35611(11) 0.0242(3) Uani 1 1 d . . . . .
H11A H 0.364381 0.568375 0.331435 0.029 Uiso 1 1 calc R . . . .
H11B H 0.371246 0.501066 0.415825 0.029 Uiso 1 1 calc R . . . .
C14 C 0.09758(13) 0.44786(17) 0.08594(12) 0.0316(4) Uani 1 1 d . . . . .
H14 H 0.052938 0.399730 0.053847 0.038 Uiso 1 1 calc R . . . .
C5 C 0.71621(13) 0.13774(15) 0.36513(11) 0.0267(4) Uani 1 1 d . . . . .
H5A H 0.724877 0.102408 0.419859 0.032 Uiso 1 1 calc R . . . .
H5B H 0.760321 0.101114 0.335944 0.032 Uiso 1 1 calc R . . . .
C22 C 0.03597(12) 0.70912(17) 0.37842(11) 0.0277(4) Uani 1 1 d . . . . .
H22 H -0.028483 0.709572 0.374381 0.033 Uiso 1 1 calc R . . . .
C26 C 0.87688(13) 0.78834(18) 0.49742(12) 0.0318(4) Uani 1 1 d . . . . .
H26 H 0.914971 0.813089 0.546706 0.038 Uiso 1 1 calc R . . . .
C16 C 0.19993(13) 0.61452(17) 0.09757(11) 0.0295(4) Uani 1 1 d . . . . .
H16 H 0.223808 0.678611 0.073369 0.035 Uiso 1 1 calc R . . . .
C19 C 0.22828(12) 0.70582(16) 0.39191(11) 0.0261(4) Uani 1 1 d . . . . .
H19 H 0.292958 0.705079 0.397654 0.031 Uiso 1 1 calc R . . . .
C20 C 0.18359(13) 0.80826(17) 0.40921(11) 0.0288(4) Uani 1 1 d . . . . .
H20 H 0.218442 0.875835 0.425417 0.035 Uiso 1 1 calc R . . . .
C28 C 0.78433(14) 0.83276(17) 0.36325(13) 0.0330(4) Uani 1 1 d . . . . .
H28 H 0.761388 0.887269 0.321990 0.040 Uiso 1 1 calc R . . . .
C27 C 0.84282(14) 0.86967(17) 0.43574(14) 0.0340(4) Uani 1 1 d . . . . .
H27 H 0.859205 0.948634 0.443072 0.041 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl1 2.2106(5) . ?
Zn1 Cl2 2.2162(5) . ?
Zn1 N1 2.0806(14) . ?
Zn1 N2 2.0730(14) . ?
P1 C12 1.8374(17) . ?
P1 C18 1.8397(18) . ?
P1 C11 1.8426(17) . ?
N1 C9 1.357(2) . ?
N1 C1 1.347(2) . ?
N2 C8 1.488(2) . ?
N2 C10 1.488(2) . ?
C9 C8 1.522(2) . ?
C9 C4 1.390(2) . ?
C1 C24 1.485(2) . ?
C1 C2 1.393(2) . ?
C24 C25 1.399(2) . ?
C24 C29 1.391(2) . ?
C8 C7 1.527(2) . ?
C13 C12 1.394(2) . ?
C13 C14 1.392(3) . ?
C12 C17 1.394(3) . ?
C4 C3 1.394(3) . ?
C4 C5 1.506(2) . ?
C18 C23 1.399(2) . ?
C18 C19 1.393(3) . ?
C25 C26 1.386(3) . ?
C3 C2 1.371(3) . ?
C23 C22 1.384(3) . ?
C6 C7 1.526(2) . ?
C6 C5 1.524(3) . ?
C10 C11 1.521(2) . ?
C29 C28 1.387(3) . ?
C17 C16 1.389(3) . ?
C15 C14 1.380(3) . ?
C15 C16 1.385(3) . ?
C21 C22 1.386(3) . ?
C21 C20 1.386(3) . ?
C26 C27 1.388(3) . ?
C19 C20 1.391(3) . ?
C28 C27 1.385(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Zn1 Cl2 123.19(2) . . ?
N1 Zn1 Cl1 114.51(4) . . ?
N1 Zn1 Cl2 110.79(4) . . ?
N2 Zn1 Cl1 110.44(4) . . ?
N2 Zn1 Cl2 108.13(4) . . ?
N2 Zn1 N1 81.94(5) . . ?
C12 P1 C18 97.35(7) . . ?
C12 P1 C11 102.86(8) . . ?
C18 P1 C11 101.92(8) . . ?
C9 N1 Zn1 111.12(10) . . ?
C1 N1 Zn1 128.64(11) . . ?
C1 N1 C9 120.11(14) . . ?
C8 N2 Zn1 104.90(10) . . ?
C8 N2 C10 113.57(13) . . ?
C10 N2 Zn1 115.34(10) . . ?
N1 C9 C8 116.41(14) . . ?
N1 C9 C4 122.02(15) . . ?
C4 C9 C8 121.55(15) . . ?
N1 C1 C24 119.02(14) . . ?
N1 C1 C2 120.29(16) . . ?
C2 C1 C24 120.67(15) . . ?
C25 C24 C1 119.33(16) . . ?
C29 C24 C1 121.44(15) . . ?
C29 C24 C25 119.16(16) . . ?
N2 C8 C9 109.27(13) . . ?
N2 C8 C7 113.85(14) . . ?
C9 C8 C7 111.62(14) . . ?
C14 C13 C12 120.34(17) . . ?
C13 C12 P1 117.88(13) . . ?
C17 C12 P1 123.18(13) . . ?
C17 C12 C13 118.83(16) . . ?
C9 C4 C3 117.28(16) . . ?
C9 C4 C5 122.17(16) . . ?
C3 C4 C5 120.51(15) . . ?
C23 C18 P1 115.75(14) . . ?
C19 C18 P1 125.96(13) . . ?
C19 C18 C23 118.15(16) . . ?
C26 C25 C24 120.40(17) . . ?
C2 C3 C4 120.67(16) . . ?
C22 C23 C18 121.12(17) . . ?
C3 C2 C1 119.59(17) . . ?
C5 C6 C7 110.75(15) . . ?
N2 C10 C11 109.34(13) . . ?
C28 C29 C24 120.14(17) . . ?
C6 C7 C8 109.92(14) . . ?
C16 C17 C12 120.65(17) . . ?
C14 C15 C16 120.11(17) . . ?
C22 C21 C20 119.48(17) . . ?
C10 C11 P1 111.35(12) . . ?
C15 C14 C13 120.19(17) . . ?
C4 C5 C6 113.43(14) . . ?
C23 C22 C21 120.15(17) . . ?
C25 C26 C27 120.03(18) . . ?
C15 C16 C17 119.88(18) . . ?
C20 C19 C18 120.69(16) . . ?
C21 C20 C19 120.39(17) . . ?
C27 C28 C29 120.48(18) . . ?
C28 C27 C26 119.76(18) . . ?

_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 1.603
_oxdiff_exptl_absorpt_empirical_full_min 0.635
#==END
