# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_Zn1
_database_code_depnum_ccdc_archive 'CCDC 2506243'
loop_
_audit_author_name
_audit_author_address
'Wenjuan Zhang'
; Beijing Institute of Fashion Technology
China
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-01-16 downloaded from the CCDC.
;
_audit_creation_date             2023-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C35 H41 Cl2 N3 P Zn'
_chemical_formula_sum            'C35 H41 Cl2 N3 P Zn'
_chemical_formula_weight         670.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Zn Cl'
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                   9.03300(10)
_cell_length_b                   28.6313(4)
_cell_length_c                   13.76800(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.0520(10)
_cell_angle_gamma                90
_cell_volume                     3555.72(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16197
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.1920
_cell_measurement_theta_min      3.0600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
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    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29627
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.700
_diffrn_reflns_theta_min         3.087
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(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 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -91.00   0.50    0.07    --  -48.81-141.00 134.00   50
  2  ω   -142.00-117.00   0.50    0.29    -- -103.25-141.00 134.00   50
  3  ω   -116.00 -77.00   0.50    0.07    --  -48.81-129.00 -53.00   78
  4  ω   -174.00-101.00   0.50    0.29    -- -103.25 -38.00-150.00  146
  5  ω    -22.00  23.00   0.50    0.07    --  -48.81  19.00-180.00   90
  6  ω    -58.00 -33.00   0.50    0.29    -- -103.25  57.00-150.00   50
  7  ω    -22.00  16.00   0.50    0.07    --  -48.81  19.00 -30.00   76
  8  ω    -22.00  25.00   0.50    0.07    --  -48.81  19.00  30.00   94
  9  ω    -62.00 -36.00   0.50    0.29    -- -103.25  57.00  30.00   52
 10  ω   -112.00 -47.00   0.50    0.29    -- -103.25 125.00   0.00  130
 11  ω   -126.00 -90.00   0.50    0.29    -- -103.25 144.00 -75.86   72
 12  ω    -73.00 -35.00   0.50    0.29    -- -103.25 144.00 -75.86   76
 13  ω    -55.00 -30.00   0.50    0.07    --  -48.81 129.00  20.00   50
 14  ω    -77.00 -50.00   0.50    0.29    -- -103.25 129.00  20.00   54
 15  ω   -111.00 -61.00   0.50    0.29    -- -103.25 141.00-167.00  100
 16  ω    -56.00 -31.00   0.50    0.29    -- -103.25 141.00-167.00   50
 17  ω    -63.00 -24.00   0.50    0.07    --  -48.81 141.00-167.00   78
 18  ω    150.00 175.00   0.50    0.29    --  101.25  19.00 150.00   50
 19  ω     97.00 125.00   0.50    0.29    --  101.25  19.00 150.00   56
 20  ω     41.00 115.00   0.50    0.07    --   48.81  38.00 120.00  148
 21  ω    100.00 125.00   0.50    0.29    --  101.25 129.00  20.00   50
 22  ω     94.00 168.00   0.50    0.29    --  101.25  38.00  30.00  148
 23  ω     32.00 108.00   0.50    0.29    --  101.25 -77.00 -60.00  152
 24  ω     31.00  93.00   0.50    0.29    --  101.25 -99.00 -60.00  124
 25  ω     48.00  73.00   0.50    0.29    --  101.25-129.00 -53.00   50
 26  ω     54.00  96.00   0.50    0.07    --   48.81-129.00 -53.00   84
 27  ω     42.00  67.00   0.50    0.07    --   48.81-141.00 134.00   50
 28  ω     37.00 117.00   0.50    0.29    --  101.25-141.00 134.00  160
;
_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      0.0460267000
_diffrn_orient_matrix_UB_12      -0.0514589000
_diffrn_orient_matrix_UB_13      0.0138929000
_diffrn_orient_matrix_UB_21      0.1596940000
_diffrn_orient_matrix_UB_22      0.0154531000
_diffrn_orient_matrix_UB_23      0.0290788000
_diffrn_orient_matrix_UB_31      -0.0397206000
_diffrn_orient_matrix_UB_32      0.0024114000
_diffrn_orient_matrix_UB_33      0.1073148000
_diffrn_oxdiff_digest_frames     
;
018938413aa382d661160a7bd692db659702368316d
;
_diffrn_oxdiff_digest_hkl        
;
01bb4c6342a967d946ba465bbf9d93a3f9c615
;
_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                6207
_reflns_number_total             7156
_reflns_odcompleteness_completeness 99.98
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         7156
_refine_ls_number_restraints     900
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0851
_refine_ls_restrained_S_all      1.043
_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)+(0.1702P)²+4.0542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2573
_refine_ls_wR_factor_ref         0.2652
_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
 P3-C53 = P1-C1AA = P0AA-C23 = P1-C30 = P3-C5AA = P0AA-C0BA = P0AA-C8AA
 1.84 with sigma of 0.01
 C40-C36 = C40-C3AA = C39-C3AA = C39-C38 = C38-C37 = C37-C36 = C34-C5AA = C33-
 C34 = C33-C6AA = C48-C6AA = C48-C7AA = C7AA-C5AA
 1.39 with sigma of 0.01
 C25-C24 = C26-C25 = C27-C26 = C28-C27 = C29-C28 = C29-C24 = C35-C30 = C35-C46
 = C46-C45 = C45-C32 = C32-C31 = C31-C30
 1.39 with sigma of 0.01
 C52-C8AA = C56-C52 = C56-C55 = C55-C50 = C50-C49 = C49-C8AA = C64-C0BA = C64-
 C9AA = C9AA-C4AA = C65-C4AA = C65-C2AA = C0BA-C2AA
 1.39 with sigma of 0.01
 C54-C53 = C61-C1AA = C23-C22
 1.54 with sigma of 0.01
 C64-P0AA
 2.9 with sigma of 0.02
 C2AA-P0AA
 2.9 with sigma of 0.02
 C64-C2AA
 2.4 with sigma of 0.02
 C0BA-C9AA
 2.4 with sigma of 0.02
 C0BA-C65
 2.4 with sigma of 0.02
3. Restrained planarity
 C5AA, C34, C7AA, C6AA, C33, C48
 with sigma of 0.01
 C9AA, C2AA, C0BA, C65, C64, C4AA
 with sigma of 0.01
 C26, C25, C24, C27, C29, C28
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C22 \\sim C1AA \\sim P0AA \\sim P1 \\sim C5AA \\sim C34 \\sim C7AA \\sim C30
\\sim C35 \\sim P3 \\sim C50 \\sim C52 \\sim C49 \\sim C8AA \\sim C54 \\sim C53
\\sim C55 \\sim C56 \\sim C61 \\sim C3AA \\sim C26 \\sim C25 \\sim C24 \\sim
C27 \\sim C37 \\sim C40 \\sim C36 \\sim C39 \\sim C38 \\sim C29 \\sim C28 \\sim
C2AA \\sim C0BA \\sim C23 \\sim C6AA \\sim C33 \\sim C48 \\sim C45 \\sim C46
\\sim C31 \\sim C32 \\sim C9AA \\sim C65 \\sim C64 \\sim C4AA: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C9 \\sim C8 \\sim C0AA: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C22) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(P0AA) \\sim Ueq, Uanis(P1)
\\sim Ueq, Uanis(C5AA) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C7AA) \\sim Ueq,
Uanis(C30) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(P3) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C8AA) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C0BA)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C6AA) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C9AA) \\sim Ueq,
Uanis(C65) \\sim Ueq, Uanis(C4AA) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=1-FVAR(1)
 Sof(H8A)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=FVAR(1)
 Fixed Sof: C22(0.3) H22A(0.3) H22B(0.3) C1AA(0.35) H1AA(0.35) H1AB(0.35)
 P0AA(0.3) P1(0.35) C5AA(0.35) C34(0.35) H34(0.35) C7AA(0.35) H7AA(0.35)
 C6AA(0.35) H6AA(0.35) C33(0.35) H33(0.35) C48(0.35) H48(0.35) C45(0.35)
 H45(0.35) C30(0.35) C46(0.35) H46(0.35) C31(0.35) H31(0.35) C35(0.35)
 H35(0.35) C32(0.35) H32(0.35) P3(0.35) C50(0.3) H50(0.3) C52(0.3) H52(0.3)
 C49(0.3) H49(0.3) C8AA(0.3) C54(0.35) H54A(0.35) H54B(0.35) C53(0.35)
 H53A(0.35) H53B(0.35) C55(0.3) H55(0.3) C56(0.3) H56(0.3) C61(0.35) H61A(0.35)
 H61B(0.35) C3AA(0.35) H3AA(0.35) C26(0.35) H26(0.35) C25(0.35) H25(0.35)
 C24(0.35) C27(0.35) H27(0.35) C37(0.35) H37(0.35) C40(0.35) H40(0.35)
 C36(0.35) C39(0.35) H39(0.35) C38(0.35) H38(0.35) C29(0.35) H29(0.35)
 C28(0.35) H28(0.35) C9AA(0.3) H9AA(0.3) C2AA(0.3) H2AA(0.3) C0BA(0.3) C23(0.3)
 H23A(0.3) H23B(0.3) C65(0.3) H65(0.3) C64(0.3) H64(0.3) C4AA(0.3) H4AA(0.3)
6.a Ternary CH refined with riding coordinates:
 C19(H19), C16(H16), C8(H8A), C8(H8B)
6.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C1AA(H1AA,H1AB), C54(H54A,H54B), C53(H53A,H53B), C61(H61A,
 H61B), C23(H23A,H23B)
6.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C4(H4), C13(H13), C12(H12), C5(H5), C6(H6), C34(H34), C7AA(H7AA),
 C6AA(H6AA), C33(H33), C48(H48), C45(H45), C46(H46), C31(H31), C35(H35),
 C32(H32), C50(H50), C52(H52), C49(H49), C55(H55), C56(H56), C3AA(H3AA),
 C26(H26), C25(H25), C27(H27), C37(H37), C40(H40), C39(H39), C38(H38), C29(H29),
  C28(H28), C9AA(H9AA), C2AA(H2AA), C65(H65), C64(H64), C4AA(H4AA)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C21(H21A,H21B,
 H21C), C18(H18A,H18B,H18C), C0AA(H0AA,H0AB,H0AC), C9(H9A,H9B,H9C)
;
_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 0.50178(6) 0.67566(2) 0.56892(4) 0.0560(2) Uani 1 1 d . . . . .
Cl1 Cl 0.59289(13) 0.69327(5) 0.71933(8) 0.0690(3) Uani 1 1 d . . . . .
Cl2 Cl 0.64507(14) 0.64290(5) 0.46051(10) 0.0756(4) Uani 1 1 d . . . . .
N2 N 0.2785(4) 0.68714(14) 0.5364(2) 0.0547(8) Uani 1 1 d . . . . .
N1 N 0.4826(3) 0.75244(12) 0.5147(2) 0.0478(7) Uani 1 1 d . . . . .
C3 C 0.2308(4) 0.73010(16) 0.5121(2) 0.0507(9) Uani 1 1 d . . . . .
C10 C 0.6031(4) 0.78368(15) 0.4997(3) 0.0483(8) Uani 1 1 d . . . . .
N3 N 0.3913(5) 0.60776(16) 0.6130(4) 0.0764(11) Uani 1 1 d . . . . .
C15 C 0.6567(5) 0.81429(16) 0.5725(3) 0.0530(9) Uani 1 1 d . . . . .
C2 C 0.3480(4) 0.76599(15) 0.5007(2) 0.0491(8) Uani 1 1 d . . . . .
C11 C 0.6707(4) 0.78081(16) 0.4089(3) 0.0535(9) Uani 1 1 d . . . . .
C14 C 0.7776(5) 0.84251(18) 0.5539(3) 0.0603(10) Uani 1 1 d . . . . .
H14 H 0.816337 0.863075 0.603089 0.072 Uiso 1 1 calc R . . . .
C4 C 0.0814(5) 0.73942(19) 0.4957(3) 0.0610(11) Uani 1 1 d . . . . .
H4 H 0.048888 0.770038 0.478699 0.073 Uiso 1 1 calc R . . . .
C13 C 0.8423(5) 0.84110(19) 0.4648(4) 0.0646(11) Uani 1 1 d . . . . .
H13 H 0.922981 0.861193 0.452730 0.077 Uiso 1 1 calc R . . . .
C12 C 0.7898(5) 0.81073(19) 0.3945(3) 0.0620(11) Uani 1 1 d . . . . .
H12 H 0.835671 0.809934 0.334014 0.074 Uiso 1 1 calc R . . . .
C1 C 0.2975(5) 0.81406(17) 0.4715(3) 0.0606(10) Uani 1 1 d . . . . .
H1A H 0.383937 0.834417 0.466400 0.091 Uiso 1 1 calc GR . . . .
H1B H 0.233562 0.826577 0.520635 0.091 Uiso 1 1 calc GR . . . .
H1C H 0.241919 0.812641 0.408495 0.091 Uiso 1 1 calc GR . . . .
C7 C 0.1828(5) 0.65248(19) 0.5435(3) 0.0646(11) Uani 1 1 d . . . . .
C19 C 0.5862(5) 0.81928(16) 0.6700(3) 0.0582(10) Uani 1 1 d . . . . .
H19 H 0.508400 0.794597 0.673632 0.070 Uiso 1 1 calc R . . . .
C20 C 0.5111(7) 0.8664(2) 0.6789(4) 0.0783(14) Uani 1 1 d . . . . .
H20A H 0.585992 0.891168 0.680031 0.117 Uiso 1 1 calc GR . . . .
H20B H 0.458167 0.867350 0.739158 0.117 Uiso 1 1 calc GR . . . .
H20C H 0.440576 0.871054 0.623138 0.117 Uiso 1 1 calc GR . . . .
C5 C -0.0193(5) 0.7040(2) 0.5044(3) 0.0665(12) Uani 1 1 d . . . . .
H5 H -0.122464 0.710169 0.494915 0.080 Uiso 1 1 calc R . . . .
C16 C 0.6069(5) 0.75030(19) 0.3266(3) 0.0622(11) Uani 1 1 d . . . . .
H16 H 0.543129 0.725878 0.355240 0.075 Uiso 1 1 calc R . . . .
C6 C 0.0293(6) 0.6599(2) 0.5267(4) 0.0723(13) Uani 1 1 d . . . . .
H6 H -0.038842 0.634737 0.530648 0.087 Uiso 1 1 calc R . . . .
C17 C 0.5090(6) 0.7799(2) 0.2562(3) 0.0767(15) Uani 1 1 d . . . . .
H17A H 0.428266 0.793830 0.291233 0.115 Uiso 1 1 calc GR . . . .
H17B H 0.467442 0.760113 0.203519 0.115 Uiso 1 1 calc GR . . . .
H17C H 0.568786 0.804769 0.228928 0.115 Uiso 1 1 calc GR . . . .
C21 C 0.6978(7) 0.8122(2) 0.7558(3) 0.0756(14) Uani 1 1 d . . . . .
H21A H 0.747612 0.782035 0.749199 0.113 Uiso 1 1 calc GR . . . .
H21B H 0.646028 0.812655 0.816550 0.113 Uiso 1 1 calc GR . . . .
H21C H 0.771520 0.837326 0.756753 0.113 Uiso 1 1 calc GR . . . .
C18 C 0.7263(6) 0.7257(2) 0.2713(4) 0.0773(14) Uani 1 1 d . . . . .
H18A H 0.781765 0.748834 0.235385 0.116 Uiso 1 1 calc GR . . . .
H18B H 0.679708 0.703215 0.225483 0.116 Uiso 1 1 calc GR . . . .
H18C H 0.794205 0.709209 0.317393 0.116 Uiso 1 1 calc GR . . . .
C8 C 0.2445(7) 0.6046(2) 0.5627(6) 0.097(2) Uani 1 1 d . U . . .
H8A H 0.175252 0.584499 0.598647 0.116 Uiso 0.584(17) 1 calc R . P A 1
H8B H 0.234399 0.581877 0.507571 0.116 Uiso 0.416(17) 1 calc R . P A 2
C0AA C 0.2716(18) 0.5844(4) 0.4546(11) 0.118(6) Uani 0.584(17) 1 d . U P A 1
H0AA H 0.312441 0.552706 0.460022 0.177 Uiso 0.584(17) 1 calc GR . P A 1
H0AB H 0.341494 0.604639 0.422503 0.177 Uiso 0.584(17) 1 calc GR . P A 1
H0AC H 0.177156 0.583579 0.416141 0.177 Uiso 0.584(17) 1 calc GR . P A 1
C9 C 0.153(3) 0.5892(11) 0.671(2) 0.167(13) Uani 0.416(17) 1 d . U P A 2
H9A H 0.129025 0.617679 0.706288 0.250 Uiso 0.416(17) 1 calc GR . P A 2
H9B H 0.218757 0.569481 0.712291 0.250 Uiso 0.416(17) 1 calc GR . P A 2
H9C H 0.061691 0.572127 0.653032 0.250 Uiso 0.416(17) 1 calc GR . P A 2
C22 C 0.477(3) 0.5641(16) 0.603(2) 0.085(3) Uani 0.3 1 d D U P B -3
H22A H 0.519433 0.562153 0.538722 0.103 Uiso 0.3 1 calc R . P B -3
H22B H 0.414054 0.536409 0.612899 0.103 Uiso 0.3 1 calc R . P B -3
C1AA C 0.620(2) 0.5665(8) 0.6607(9) 0.094(3) Uani 0.35 1 d D U P B -2
H1AA H 0.662985 0.597736 0.648907 0.113 Uiso 0.35 1 calc R . P B -2
H1AB H 0.683887 0.542209 0.633496 0.113 Uiso 0.35 1 calc R . P B -2
P0AA P 0.7095(5) 0.51254(16) 0.6993(5) 0.0845(16) Uani 0.3 1 d D U P B -3
P1 P 0.5939(6) 0.55686(18) 0.7893(4) 0.0930(12) Uani 0.35 1 d D U P B -2
C5AA C 0.590(2) 0.4772(5) 0.7785(14) 0.118(3) Uani 0.35 1 d D U P B -1
C34 C 0.496(2) 0.4435(7) 0.734(2) 0.118(3) Uani 0.35 1 d D U P B -1
H34 H 0.499728 0.439954 0.665495 0.142 Uiso 0.35 1 calc R . P B -1
C7AA C 0.597(2) 0.4860(7) 0.8777(14) 0.119(3) Uani 0.35 1 d D U P B -1
H7AA H 0.659515 0.508760 0.908608 0.142 Uiso 0.35 1 calc R . P B -1
C6AA C 0.407(3) 0.4236(8) 0.8814(17) 0.108(3) Uani 0.35 1 d D U P B -1
H6AA H 0.346000 0.405493 0.921094 0.130 Uiso 0.35 1 calc R . P B -1
C33 C 0.399(3) 0.4149(9) 0.7815(17) 0.115(3) Uani 0.35 1 d D U P B -1
H33 H 0.335269 0.392478 0.750112 0.138 Uiso 0.35 1 calc R . P B -1
C48 C 0.500(2) 0.4573(7) 0.9271(17) 0.122(4) Uani 0.35 1 d D U P B -1
H48 H 0.497174 0.460770 0.995598 0.146 Uiso 0.35 1 calc R . P B -1
C45 C 0.407(3) 0.4089(9) 0.8562(15) 0.109(3) Uani 0.35 1 d D U P B -2
H45 H 0.373378 0.378860 0.873866 0.130 Uiso 0.35 1 calc R . P B -2
C30 C 0.528(3) 0.4954(5) 0.8019(16) 0.120(3) Uani 0.35 1 d D U P B -2
C46 C 0.445(3) 0.4170(9) 0.7604(17) 0.114(3) Uani 0.35 1 d D U P B -2
H46 H 0.415297 0.395436 0.710561 0.137 Uiso 0.35 1 calc R . P B -2
C31 C 0.490(3) 0.4845(8) 0.8968(17) 0.126(4) Uani 0.35 1 d D U P B -2
H31 H 0.513581 0.506918 0.946065 0.151 Uiso 0.35 1 calc R . P B -2
C35 C 0.526(3) 0.4567(7) 0.7383(19) 0.119(3) Uani 0.35 1 d D U P B -2
H35 H 0.578670 0.457667 0.680575 0.143 Uiso 0.35 1 calc R . P B -2
C32 C 0.419(3) 0.4435(7) 0.9252(18) 0.118(3) Uani 0.35 1 d D U P B -2
H32 H 0.380888 0.439929 0.987890 0.141 Uiso 0.35 1 calc R . P B -2
P3 P 0.6554(10) 0.5290(3) 0.7159(6) 0.1188(17) Uani 0.35 1 d D U P B -1
C50 C 1.095(3) 0.4736(13) 0.5711(17) 0.127(5) Uani 0.3 1 d D U P B -3
H50 H 1.190286 0.461178 0.587907 0.152 Uiso 0.3 1 calc R . P B -3
C52 C 0.811(3) 0.5318(10) 0.5253(17) 0.121(5) Uani 0.3 1 d D U P B -3
H52 H 0.721801 0.548252 0.508303 0.145 Uiso 0.3 1 calc R . P B -3
C49 C 0.980(3) 0.4818(10) 0.633(2) 0.128(5) Uani 0.3 1 d D U P B -3
H49 H 0.985163 0.466375 0.694345 0.153 Uiso 0.3 1 calc R . P B -3
C8AA C 0.857(2) 0.5108(10) 0.6130(15) 0.125(5) Uani 0.3 1 d D U P B -3
C54 C 0.396(2) 0.5944(8) 0.6986(17) 0.105(4) Uani 0.35 1 d D U P B -1
H54A H 0.334457 0.565989 0.703205 0.126 Uiso 0.35 1 calc R . P B -1
H54B H 0.352681 0.618883 0.739153 0.126 Uiso 0.35 1 calc R . P B -1
C53 C 0.555(2) 0.5835(6) 0.7399(17) 0.105(3) Uani 0.35 1 d D U P B -1
H53A H 0.552111 0.586074 0.811484 0.126 Uiso 0.35 1 calc R . P B -1
H53B H 0.618227 0.609316 0.718668 0.126 Uiso 0.35 1 calc R . P B -1
C55 C 1.039(3) 0.4877(11) 0.479(2) 0.121(5) Uani 0.3 1 d D U P B -3
H55 H 1.076512 0.473866 0.422843 0.146 Uiso 0.3 1 calc R . P B -3
C56 C 0.930(3) 0.5219(12) 0.470(2) 0.121(5) Uani 0.3 1 d D U P B -3
H56 H 0.938836 0.542031 0.415837 0.145 Uiso 0.3 1 calc R . P B -3
C61 C 0.460(3) 0.5630(15) 0.619(2) 0.090(3) Uani 0.35 1 d D U P B -2
H61A H 0.458420 0.548757 0.553523 0.108 Uiso 0.35 1 calc R . P B -2
H61B H 0.402588 0.542422 0.661248 0.108 Uiso 0.35 1 calc R . P B -2
C3AA C 1.0404(18) 0.5876(6) 0.8292(15) 0.089(3) Uani 0.35 1 d D U P B -1
H3AA H 1.069916 0.618531 0.846375 0.106 Uiso 0.35 1 calc R . P B -1
C26 C 1.0266(19) 0.5863(6) 0.8787(11) 0.091(3) Uani 0.35 1 d D U P B -2
H26 H 1.081778 0.614523 0.876132 0.109 Uiso 0.35 1 calc R . P B -2
C25 C 0.8975(19) 0.5809(7) 0.8225(13) 0.092(3) Uani 0.35 1 d D U P B -2
H25 H 0.866856 0.606300 0.781792 0.111 Uiso 0.35 1 calc R . P B -2
C24 C 0.809(2) 0.5418(6) 0.8203(13) 0.100(3) Uani 0.35 1 d D U P B -2
C27 C 1.075(2) 0.5505(6) 0.9384(13) 0.106(3) Uani 0.35 1 d D U P B -2
H27 H 1.163738 0.552764 0.978273 0.127 Uiso 0.35 1 calc R . P B -2
C37 C 0.9718(19) 0.4994(7) 0.7616(17) 0.108(4) Uani 0.35 1 d D U P B -1
H37 H 0.947832 0.470152 0.732150 0.130 Uiso 0.35 1 calc R . P B -1
C40 C 0.898(2) 0.5779(7) 0.7948(17) 0.093(3) Uani 0.35 1 d D U P B -1
H40 H 0.826667 0.602197 0.787914 0.112 Uiso 0.35 1 calc R . P B -1
C36 C 0.860(2) 0.5324(6) 0.7700(17) 0.098(3) Uani 0.35 1 d D U P B -1
C39 C 1.138(2) 0.5510(6) 0.8380(16) 0.099(3) Uani 0.35 1 d D U P B -1
H39 H 1.227214 0.555579 0.876579 0.119 Uiso 0.35 1 calc R . P B -1
C38 C 1.116(2) 0.5078(6) 0.7946(17) 0.112(4) Uani 0.35 1 d D U P B -1
H38 H 1.193787 0.485787 0.788056 0.134 Uiso 0.35 1 calc R . P B -1
C29 C 0.857(2) 0.5055(7) 0.8806(13) 0.115(4) Uani 0.35 1 d D U P B -2
H29 H 0.802150 0.477219 0.882845 0.139 Uiso 0.35 1 calc R . P B -2
C28 C 0.987(2) 0.5110(7) 0.9374(14) 0.120(4) Uani 0.35 1 d D U P B -2
H28 H 1.017753 0.485916 0.978781 0.144 Uiso 0.35 1 calc R . P B -2
C9AA C 0.299(2) 0.4893(8) 0.8068(15) 0.129(5) Uani 0.3 1 d D U P B -3
H9AA H 0.212193 0.507437 0.815026 0.155 Uiso 0.3 1 calc R . P B -3
C2AA C 0.540(2) 0.4375(6) 0.7840(15) 0.121(3) Uani 0.3 1 d D U P B -3
H2AA H 0.625959 0.418938 0.776116 0.145 Uiso 0.3 1 calc R . P B -3
C0BA C 0.5478(16) 0.4839(6) 0.7539(15) 0.125(3) Uani 0.3 1 d D U P B -3
C23 C 0.602(3) 0.5675(7) 0.6851(18) 0.091(3) Uani 0.3 1 d D U P B -3
H23A H 0.557284 0.574993 0.747348 0.109 Uiso 0.3 1 calc R . P B -3
H23B H 0.669818 0.593299 0.669868 0.109 Uiso 0.3 1 calc R . P B -3
C65 C 0.421(2) 0.4157(8) 0.8244(16) 0.116(3) Uani 0.3 1 d D U P B -3
H65 H 0.424457 0.383819 0.843317 0.139 Uiso 0.3 1 calc R . P B -3
C64 C 0.4188(18) 0.5103(7) 0.7667(15) 0.134(4) Uani 0.3 1 d D U P B -3
H64 H 0.414403 0.542260 0.748075 0.161 Uiso 0.3 1 calc R . P B -3
C4AA C 0.298(3) 0.4432(8) 0.8352(16) 0.121(3) Uani 0.3 1 d D U P B -3
H4AA H 0.212693 0.430342 0.862454 0.145 Uiso 0.3 1 calc R . P B -3


_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 2.2446(12) . ?
Zn1 Cl2 2.2334(13) . ?
Zn1 N2 2.069(3) . ?
Zn1 N1 2.325(3) . ?
Zn1 N3 2.282(4) . ?
N2 C3 1.340(6) . ?
N2 C7 1.323(6) . ?
N1 C10 1.432(5) . ?
N1 C2 1.281(5) . ?
C3 C2 1.489(6) . ?
C3 C4 1.382(6) . ?
C10 C15 1.398(6) . ?
C10 C11 1.422(5) . ?
N3 C8 1.466(8) . ?
N3 C22 1.48(4) . ?
N3 C54 1.24(2) . ?
N3 C61 1.42(4) . ?
C15 C14 1.393(6) . ?
C15 C19 1.523(6) . ?
C2 C1 1.498(6) . ?
C11 C12 1.398(7) . ?
C11 C16 1.520(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.387(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.368(7) . ?
C12 H12 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C7 C6 1.409(7) . ?
C7 C8 1.499(8) . ?
C19 H19 1.0000 . ?
C19 C20 1.518(7) . ?
C19 C21 1.524(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.369(8) . ?
C16 H16 1.0000 . ?
C16 C17 1.533(7) . ?
C16 C18 1.526(7) . ?
C6 H6 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C8 H8A 1.0000 . ?
C8 H8B 1.0000 . ?
C8 C0AA 1.628(16) . ?
C8 C9 1.80(2) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.550(10) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C1AA P1 1.820(10) . ?
C1AA C61 1.534(10) . ?
P0AA C8AA 1.836(10) . ?
P0AA C0BA 1.868(9) . ?
P0AA C23 1.855(10) . ?
P1 C30 1.867(10) . ?
P1 C24 2.01(2) . ?
C5AA C34 1.402(10) . ?
C5AA C7AA 1.387(10) . ?
C5AA P3 1.829(10) . ?
C34 H34 0.9500 . ?
C34 C33 1.391(10) . ?
C7AA H7AA 0.9500 . ?
C7AA C48 1.401(10) . ?
C6AA H6AA 0.9500 . ?
C6AA C33 1.396(10) . ?
C6AA C48 1.405(10) . ?
C33 H33 0.9500 . ?
C48 H48 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.398(10) . ?
C45 C32 1.372(10) . ?
C30 C31 1.404(10) . ?
C30 C35 1.415(10) . ?
C46 H46 0.9500 . ?
C46 C35 1.392(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.404(10) . ?
C35 H35 0.9500 . ?
C32 H32 0.9500 . ?
P3 C53 1.843(10) . ?
P3 C36 1.96(2) . ?
C50 H50 0.9500 . ?
C50 C49 1.402(10) . ?
C50 C55 1.393(10) . ?
C52 H52 0.9500 . ?
C52 C8AA 1.394(10) . ?
C52 C56 1.380(10) . ?
C49 H49 0.9500 . ?
C49 C8AA 1.397(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.545(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C55 H55 0.9500 . ?
C55 C56 1.393(10) . ?
C56 H56 0.9500 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C3AA H3AA 0.9500 . ?
C3AA C40 1.374(10) . ?
C3AA C39 1.373(10) . ?
C26 H26 0.9500 . ?
C26 C25 1.373(10) . ?
C26 C27 1.371(10) . ?
C25 H25 0.9500 . ?
C25 C24 1.378(10) . ?
C24 C29 1.387(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(10) . ?
C37 H37 0.9500 . ?
C37 C36 1.391(10) . ?
C37 C38 1.379(10) . ?
C40 H40 0.9500 . ?
C40 C36 1.387(10) . ?
C39 H39 0.9500 . ?
C39 C38 1.383(10) . ?
C38 H38 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.384(10) . ?
C28 H28 0.9500 . ?
C9AA H9AA 0.9500 . ?
C9AA C64 1.382(10) . ?
C9AA C4AA 1.375(10) . ?
C2AA H2AA 0.9500 . ?
C2AA C0BA 1.393(9) . ?
C2AA C65 1.385(10) . ?
C0BA C64 1.409(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C65 H65 0.9500 . ?
C65 C4AA 1.378(10) . ?
C64 H64 0.9500 . ?
C4AA H4AA 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Zn1 N1 95.80(8) . . ?
Cl1 Zn1 N3 95.17(13) . . ?
Cl2 Zn1 Cl1 120.92(5) . . ?
Cl2 Zn1 N1 102.62(8) . . ?
Cl2 Zn1 N3 95.58(14) . . ?
N2 Zn1 Cl1 117.97(10) . . ?
N2 Zn1 Cl2 121.01(11) . . ?
N2 Zn1 N1 74.05(13) . . ?
N2 Zn1 N3 75.99(16) . . ?
N3 Zn1 N1 149.84(14) . . ?
C3 N2 Zn1 119.8(3) . . ?
C7 N2 Zn1 119.9(3) . . ?
C7 N2 C3 120.3(4) . . ?
C10 N1 Zn1 126.3(2) . . ?
C2 N1 Zn1 112.9(3) . . ?
C2 N1 C10 120.8(4) . . ?
N2 C3 C2 116.0(3) . . ?
N2 C3 C4 121.1(4) . . ?
C4 C3 C2 122.9(4) . . ?
C15 C10 N1 121.7(3) . . ?
C15 C10 C11 121.1(4) . . ?
C11 C10 N1 117.1(3) . . ?
C8 N3 Zn1 108.9(3) . . ?
C8 N3 C22 111.8(11) . . ?
C22 N3 Zn1 117.2(14) . . ?
C54 N3 Zn1 121.5(11) . . ?
C54 N3 C8 114.5(10) . . ?
C61 N3 Zn1 126.1(11) . . ?
C61 N3 C8 110.5(11) . . ?
C10 C15 C19 123.0(4) . . ?
C14 C15 C10 118.5(4) . . ?
C14 C15 C19 118.4(4) . . ?
N1 C2 C3 116.7(4) . . ?
N1 C2 C1 126.3(4) . . ?
C3 C2 C1 117.0(3) . . ?
C10 C11 C16 121.7(4) . . ?
C12 C11 C10 117.4(4) . . ?
C12 C11 C16 120.7(4) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.1(4) . . ?
C13 C14 H14 119.4 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 120.3 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.9(4) . . ?
C12 C13 H13 120.1 . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.0(4) . . ?
C13 C12 H12 119.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C7 C6 121.1(5) . . ?
N2 C7 C8 117.4(4) . . ?
C6 C7 C8 121.3(5) . . ?
C15 C19 H19 107.8 . . ?
C15 C19 C21 112.3(4) . . ?
C20 C19 C15 111.3(4) . . ?
C20 C19 H19 107.8 . . ?
C20 C19 C21 109.7(4) . . ?
C21 C19 H19 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.1 . . ?
C11 C16 H16 108.1 . . ?
C11 C16 C17 109.7(4) . . ?
C11 C16 C18 112.8(4) . . ?
C17 C16 H16 108.1 . . ?
C18 C16 H16 108.1 . . ?
C18 C16 C17 109.8(4) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 C7 118.5(5) . . ?
C5 C6 H6 120.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C8 C7 110.2(5) . . ?
N3 C8 H8A 112.1 . . ?
N3 C8 H8B 116.3 . . ?
N3 C8 C0AA 106.1(7) . . ?
N3 C8 C9 93.9(11) . . ?
C7 C8 H8A 112.1 . . ?
C7 C8 H8B 116.3 . . ?
C7 C8 C0AA 103.7(7) . . ?
C7 C8 C9 100.8(12) . . ?
C0AA C8 H8A 112.1 . . ?
C9 C8 H8B 116.3 . . ?
C8 C0AA H0AA 109.5 . . ?
C8 C0AA H0AB 109.5 . . ?
C8 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C22 H22A 110.9 . . ?
N3 C22 H22B 110.9 . . ?
N3 C22 C23 104(2) . . ?
H22A C22 H22B 108.9 . . ?
C23 C22 H22A 110.9 . . ?
C23 C22 H22B 110.9 . . ?
H1AA C1AA H1AB 109.4 . . ?
P1 C1AA H1AA 111.7 . . ?
P1 C1AA H1AB 111.7 . . ?
C61 C1AA H1AA 111.7 . . ?
C61 C1AA H1AB 111.7 . . ?
C61 C1AA P1 100.6(16) . . ?
C8AA P0AA C0BA 149.4(12) . . ?
C8AA P0AA C23 110.5(12) . . ?
C23 P0AA C0BA 89.9(11) . . ?
C1AA P1 C30 107.0(11) . . ?
C1AA P1 C24 93.7(9) . . ?
C30 P1 C24 94.9(10) . . ?
C34 C5AA P3 123.7(14) . . ?
C7AA C5AA C34 123.3(18) . . ?
C7AA C5AA P3 108.6(13) . . ?
C5AA C34 H34 117.2 . . ?
C33 C34 C5AA 126(2) . . ?
C33 C34 H34 117.2 . . ?
C5AA C7AA H7AA 124.0 . . ?
C5AA C7AA C48 112.1(19) . . ?
C48 C7AA H7AA 124.0 . . ?
C33 C6AA H6AA 117.9 . . ?
C33 C6AA C48 124(3) . . ?
C48 C6AA H6AA 117.9 . . ?
C34 C33 C6AA 111(3) . . ?
C34 C33 H33 124.5 . . ?
C6AA C33 H33 124.5 . . ?
C7AA C48 C6AA 124(2) . . ?
C7AA C48 H48 118.0 . . ?
C6AA C48 H48 118.0 . . ?
C46 C45 H45 119.3 . . ?
C32 C45 H45 119.3 . . ?
C32 C45 C46 121(2) . . ?
C31 C30 P1 113.1(14) . . ?
C31 C30 C35 113.9(17) . . ?
C35 C30 P1 132.6(16) . . ?
C45 C46 H46 120.1 . . ?
C35 C46 C45 120(3) . . ?
C35 C46 H46 120.1 . . ?
C30 C31 H31 117.1 . . ?
C32 C31 C30 126(2) . . ?
C32 C31 H31 117.1 . . ?
C30 C35 H35 120.1 . . ?
C46 C35 C30 120(2) . . ?
C46 C35 H35 120.1 . . ?
C45 C32 C31 115(2) . . ?
C45 C32 H32 122.3 . . ?
C31 C32 H32 122.3 . . ?
C5AA P3 C53 115.2(11) . . ?
C5AA P3 C36 100.6(9) . . ?
C53 P3 C36 110.8(8) . . ?
C49 C50 H50 127.4 . . ?
C55 C50 H50 127.4 . . ?
C55 C50 C49 105(3) . . ?
C8AA C52 H52 129.8 . . ?
C56 C52 H52 129.8 . . ?
C56 C52 C8AA 100(2) . . ?
C50 C49 H49 117.2 . . ?
C8AA C49 C50 126(3) . . ?
C8AA C49 H49 117.2 . . ?
C52 C8AA P0AA 110.6(16) . . ?
C52 C8AA C49 129(2) . . ?
C49 C8AA P0AA 118.8(17) . . ?
N3 C54 H54A 108.9 . . ?
N3 C54 H54B 108.9 . . ?
N3 C54 C53 113.4(18) . . ?
H54A C54 H54B 107.7 . . ?
C53 C54 H54A 108.9 . . ?
C53 C54 H54B 108.9 . . ?
P3 C53 H53A 106.3 . . ?
P3 C53 H53B 106.3 . . ?
C54 C53 P3 124.2(15) . . ?
C54 C53 H53A 106.3 . . ?
C54 C53 H53B 106.3 . . ?
H53A C53 H53B 106.4 . . ?
C50 C55 H55 119.8 . . ?
C50 C55 C56 120(3) . . ?
C56 C55 H55 119.8 . . ?
C52 C56 C55 132(3) . . ?
C52 C56 H56 114.2 . . ?
C55 C56 H56 114.2 . . ?
N3 C61 C1AA 111(2) . . ?
N3 C61 H61A 109.4 . . ?
N3 C61 H61B 109.4 . . ?
C1AA C61 H61A 109.4 . . ?
C1AA C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
C40 C3AA H3AA 121.3 . . ?
C39 C3AA H3AA 121.3 . . ?
C39 C3AA C40 117.4(19) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C27 C26 C25 119.1(19) . . ?
C26 C25 H25 117.3 . . ?
C26 C25 C24 125(2) . . ?
C24 C25 H25 117.3 . . ?
C25 C24 P1 112.6(11) . . ?
C25 C24 C29 115.6(19) . . ?
C29 C24 P1 123.9(12) . . ?
C26 C27 H27 121.9 . . ?
C26 C27 C28 116.2(19) . . ?
C28 C27 H27 121.9 . . ?
C36 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C38 C37 C36 122.1(19) . . ?
C3AA C40 H40 120.3 . . ?
C3AA C40 C36 119(2) . . ?
C36 C40 H40 120.3 . . ?
C37 C36 P3 127.5(14) . . ?
C40 C36 P3 110.9(12) . . ?
C40 C36 C37 119(2) . . ?
C3AA C39 H39 117.6 . . ?
C3AA C39 C38 124.7(18) . . ?
C38 C39 H39 117.6 . . ?
C37 C38 C39 114.1(19) . . ?
C37 C38 H38 122.9 . . ?
C39 C38 H38 122.9 . . ?
C24 C29 H29 120.6 . . ?
C28 C29 C24 119(2) . . ?
C28 C29 H29 120.6 . . ?
C27 C28 C29 125(2) . . ?
C27 C28 H28 117.6 . . ?
C29 C28 H28 117.6 . . ?
C64 C9AA H9AA 118.4 . . ?
C4AA C9AA H9AA 118.4 . . ?
C4AA C9AA C64 123(2) . . ?
C0BA C2AA H2AA 116.6 . . ?
C65 C2AA H2AA 116.6 . . ?
C65 C2AA C0BA 126.9(16) . . ?
C2AA C0BA P0AA 126.2(11) . . ?
C2AA C0BA C64 114.9(10) . . ?
C64 C0BA P0AA 119.0(11) . . ?
C22 C23 P0AA 112(2) . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
P0AA C23 H23A 109.1 . . ?
P0AA C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C2AA C65 H65 122.1 . . ?
C4AA C65 C2AA 116(2) . . ?
C4AA C65 H65 122.1 . . ?
C9AA C64 C0BA 119.2(14) . . ?
C9AA C64 H64 120.4 . . ?
C0BA C64 H64 120.4 . . ?
C9AA C4AA C65 120(2) . . ?
C9AA C4AA H4AA 119.9 . . ?
C65 C4AA H4AA 119.9 . . ?

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 N2 C3 C2 6.0(4) . . . . ?
Zn1 N2 C3 C4 -176.1(3) . . . . ?
Zn1 N2 C7 C6 176.7(4) . . . . ?
Zn1 N2 C7 C8 -7.8(6) . . . . ?
Zn1 N1 C10 C15 -92.9(4) . . . . ?
Zn1 N1 C10 C11 84.3(4) . . . . ?
Zn1 N1 C2 C3 -5.4(4) . . . . ?
Zn1 N1 C2 C1 176.2(3) . . . . ?
Zn1 N3 C8 C7 -29.2(7) . . . . ?
Zn1 N3 C8 C0AA 82.4(7) . . . . ?
Zn1 N3 C8 C9 -132.2(11) . . . . ?
Zn1 N3 C22 C23 71(3) . . . . ?
Zn1 N3 C54 C53 -64(2) . . . . ?
Zn1 N3 C61 C1AA 39(3) . . . . ?
N2 C3 C2 N1 0.3(5) . . . . ?
N2 C3 C2 C1 178.8(3) . . . . ?
N2 C3 C4 C5 -0.2(6) . . . . ?
N2 C7 C6 C5 -1.2(7) . . . . ?
N2 C7 C8 N3 25.9(8) . . . . ?
N2 C7 C8 C0AA -87.3(8) . . . . ?
N2 C7 C8 C9 124.2(12) . . . . ?
N1 C10 C15 C14 177.8(4) . . . . ?
N1 C10 C15 C19 -4.2(6) . . . . ?
N1 C10 C11 C12 -179.0(4) . . . . ?
N1 C10 C11 C16 7.2(6) . . . . ?
C3 N2 C7 C6 -0.6(7) . . . . ?
C3 N2 C7 C8 174.9(5) . . . . ?
C3 C4 C5 C6 -1.6(7) . . . . ?
C10 N1 C2 C3 176.2(3) . . . . ?
C10 N1 C2 C1 -2.2(6) . . . . ?
C10 C15 C14 C13 1.1(7) . . . . ?
C10 C15 C19 C20 -110.7(5) . . . . ?
C10 C15 C19 C21 125.8(5) . . . . ?
C10 C11 C12 C13 1.2(7) . . . . ?
C10 C11 C16 C17 96.2(5) . . . . ?
C10 C11 C16 C18 -141.0(4) . . . . ?
N3 C22 C23 P0AA 171.9(16) . . . . ?
N3 C54 C53 P3 -79(2) . . . . ?
C15 C10 C11 C12 -1.8(6) . . . . ?
C15 C10 C11 C16 -175.5(4) . . . . ?
C15 C14 C13 C12 -1.7(7) . . . . ?
C2 N1 C10 C15 85.3(5) . . . . ?
C2 N1 C10 C11 -97.5(4) . . . . ?
C2 C3 C4 C5 177.6(4) . . . . ?
C11 C10 C15 C14 0.7(6) . . . . ?
C11 C10 C15 C19 178.8(4) . . . . ?
C14 C15 C19 C20 67.3(6) . . . . ?
C14 C15 C19 C21 -56.1(6) . . . . ?
C14 C13 C12 C11 0.5(7) . . . . ?
C4 C3 C2 N1 -177.6(3) . . . . ?
C4 C3 C2 C1 0.9(5) . . . . ?
C4 C5 C6 C7 2.2(7) . . . . ?
C12 C11 C16 C17 -77.3(5) . . . . ?
C12 C11 C16 C18 45.5(6) . . . . ?
C7 N2 C3 C2 -176.7(4) . . . . ?
C7 N2 C3 C4 1.2(6) . . . . ?
C19 C15 C14 C13 -177.1(4) . . . . ?
C16 C11 C12 C13 175.0(4) . . . . ?
C6 C7 C8 N3 -158.6(5) . . . . ?
C6 C7 C8 C0AA 88.2(8) . . . . ?
C6 C7 C8 C9 -60.3(13) . . . . ?
C8 N3 C22 C23 -162.5(18) . . . . ?
C8 N3 C54 C53 162.0(12) . . . . ?
C8 N3 C61 C1AA 173.3(15) . . . . ?
C8 C7 C6 C5 -176.5(6) . . . . ?
C22 N3 C8 C7 -160.3(16) . . . . ?
C1AA P1 C30 C31 -174(2) . . . . ?
C1AA P1 C30 C35 14(3) . . . . ?
P0AA C0BA C64 C9AA 179.8(15) . . . . ?
P1 C1AA C61 N3 93(2) . . . . ?
P1 C30 C31 C32 171(2) . . . . ?
P1 C30 C35 C46 -168(2) . . . . ?
P1 C24 C29 C28 -146.3(14) . . . . ?
C5AA C34 C33 C6AA -0.8(6) . . . . ?
C5AA C7AA C48 C6AA 0.0(7) . . . . ?
C5AA P3 C53 C54 -73(2) . . . . ?
C34 C5AA C7AA C48 0.1(3) . . . . ?
C34 C5AA P3 C53 100.2(15) . . . . ?
C34 C5AA P3 C36 -140.7(13) . . . . ?
C7AA C5AA C34 C33 0.4(3) . . . . ?
C7AA C5AA P3 C53 -56.9(14) . . . . ?
C7AA C5AA P3 C36 62.2(13) . . . . ?
C33 C6AA C48 C7AA -0.6(10) . . . . ?
C48 C6AA C33 C34 0.9(9) . . . . ?
C45 C46 C35 C30 -21(4) . . . . ?
C30 C31 C32 C45 10(4) . . . . ?
C46 C45 C32 C31 -9(4) . . . . ?
C31 C30 C35 C46 20(4) . . . . ?
C35 C30 C31 C32 -16(4) . . . . ?
C32 C45 C46 C35 15(4) . . . . ?
P3 C5AA C34 C33 -153.5(18) . . . . ?
P3 C5AA C7AA C48 157.3(14) . . . . ?
C50 C49 C8AA P0AA 174(3) . . . . ?
C50 C49 C8AA C52 11(6) . . . . ?
C50 C55 C56 C52 -36(6) . . . . ?
C49 C50 C55 C56 27(5) . . . . ?
C8AA P0AA C0BA C2AA 45(3) . . . . ?
C8AA P0AA C0BA C64 -135.0(19) . . . . ?
C8AA P0AA C23 C22 85(3) . . . . ?
C8AA C52 C56 C55 22(5) . . . . ?
C54 N3 C8 C7 110.6(13) . . . . ?
C54 N3 C8 C0AA -137.7(14) . . . . ?
C55 C50 C49 C8AA -18(5) . . . . ?
C56 C52 C8AA P0AA -174(2) . . . . ?
C56 C52 C8AA C49 -9(5) . . . . ?
C61 N3 C8 C7 -171.7(14) . . . . ?
C61 N3 C8 C9 85.3(18) . . . . ?
C61 C1AA P1 C30 66(2) . . . . ?
C61 C1AA P1 C24 162(2) . . . . ?
C3AA C40 C36 P3 -176.6(18) . . . . ?
C3AA C40 C36 C37 -13(4) . . . . ?
C3AA C39 C38 C37 -16(4) . . . . ?
C26 C25 C24 P1 150.3(12) . . . . ?
C26 C25 C24 C29 -0.1(3) . . . . ?
C26 C27 C28 C29 0.6(10) . . . . ?
C25 C26 C27 C28 -0.3(7) . . . . ?
C25 C24 C29 C28 0.4(7) . . . . ?
C24 P1 C30 C31 90(2) . . . . ?
C24 P1 C30 C35 -81(3) . . . . ?
C24 C29 C28 C27 -0.6(10) . . . . ?
C27 C26 C25 C24 0.1(3) . . . . ?
C40 C3AA C39 C38 16(4) . . . . ?
C36 P3 C53 C54 173.7(19) . . . . ?
C36 C37 C38 C39 1(4) . . . . ?
C39 C3AA C40 C36 0(3) . . . . ?
C38 C37 C36 P3 173.2(19) . . . . ?
C38 C37 C36 C40 13(4) . . . . ?
C2AA C0BA C64 C9AA 0.0(3) . . . . ?
C2AA C65 C4AA C9AA 0.0(4) . . . . ?
C0BA P0AA C8AA C52 93(3) . . . . ?
C0BA P0AA C8AA C49 -73(3) . . . . ?
C0BA P0AA C23 C22 -72(2) . . . . ?
C0BA C2AA C65 C4AA 0.0(3) . . . . ?
C23 P0AA C8AA C52 -36(3) . . . . ?
C23 P0AA C8AA C49 158(3) . . . . ?
C23 P0AA C0BA C2AA 178.1(15) . . . . ?
C23 P0AA C0BA C64 -1.7(14) . . . . ?
C65 C2AA C0BA P0AA -179.8(17) . . . . ?
C65 C2AA C0BA C64 0.0(2) . . . . ?
C64 C9AA C4AA C65 0.0(4) . . . . ?
C4AA C9AA C64 C0BA 0.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.754
_oxdiff_exptl_absorpt_empirical_full_min 0.716
####################################################################### 
# 
# 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_Zn4
_database_code_depnum_ccdc_archive 'CCDC 2506244'
loop_
_audit_author_name
_audit_author_address
'Wenjuan Zhang'
; Beijing Institute of Fashion Technology
China
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-01-16 downloaded from the CCDC.
;
_audit_creation_date             2023-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C32 H36 Cl2 N3 P Zn)'
_chemical_formula_sum            'C64 H72 Cl4 N6 P2 Zn2'
_chemical_formula_weight         1259.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Zn Cl'
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                   14.1106(5)
_cell_length_b                   15.8409(6)
_cell_length_c                   16.7144(5)
_cell_angle_alpha                63.087(4)
_cell_angle_beta                 69.006(3)
_cell_angle_gamma                71.911(3)
_cell_volume                     3060.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17849
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      74.5780
_cell_measurement_theta_min      3.0500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.407
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43961
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.772
_diffrn_reflns_theta_min         3.068
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     47.00 120.00   0.50    0.34    --   48.81  77.00-150.00  146
  2  ω     90.00 120.00   0.50    0.34    --   48.81 136.00 -93.00   60
  3  ω     99.00 124.00   0.50    0.80    --  101.25 136.00 -93.00   50
  4  ω     88.00 113.00   0.50    0.80    --  101.25 133.00  88.00   50
  5  ω     90.00 173.00   0.50    0.80    --  101.25  57.00 120.00  166
  6  ω     94.00 166.00   0.50    0.80    --  101.25  38.00  30.00  144
  7  ω     97.00 172.00   0.50    0.80    --  101.25  38.00 -90.00  150
  8  ω    -23.00  30.00   0.50    0.34    --   48.81 -19.00-120.00  106
  9  ω     29.00  68.00   0.50    0.80    --  101.25 -57.00-150.00   78
 10  ω     40.00  69.00   0.50    0.80    --  101.25 -57.00-180.00   58
 11  ω     30.00  62.00   0.50    0.80    --  101.25 -57.00  30.00   64
 12  ω    -18.00  17.00   0.50    0.34    --   48.81 -77.00 150.00   70
 13  ω     24.00  65.00   0.50    0.34    --   48.81 -77.00 150.00   82
 14  ω     30.00  68.00   0.50    0.80    --  101.25 -57.00 150.00   76
 15  ω     42.00  83.00   0.50    0.80    --  101.25 -99.00  90.00   82
 16  ω     67.00  94.00   0.50    0.80    --  101.25-133.00  20.00   54
 17  ω     60.00  96.00   0.50    0.34    --   48.81-133.00  20.00   72
 18  ω     55.00  81.00   0.50    0.34    --   48.81-136.00-157.00   52
 19  ω     74.00 116.00   0.50    0.80    --  101.25-136.00-157.00   84
 20  ω     57.00  87.00   0.50    0.80    --  101.25 -99.00-150.00   60
 21  ω     71.00 104.00   0.50    0.80    --  101.25 -99.00-120.00   66
 22  ω     32.00 106.00   0.50    0.80    --  101.25 -99.00  30.00  148
 23  ω   -120.00 -91.00   0.50    0.80    -- -103.25 136.00 -93.00   58
 24  ω   -112.00 -36.00   0.50    0.80    -- -103.25 125.00 -60.00  152
 25  ω    -88.00 -35.00   0.50    0.80    -- -103.25 125.00 -90.00  106
 26  ω   -111.00 -70.00   0.50    0.80    -- -103.25 125.00-150.00   82
 27  ω    -74.00 -48.00   0.50    0.80    -- -103.25 125.00   0.00   52
 28  ω   -109.00 -68.00   0.50    0.80    -- -103.25 117.00  -9.63   82
 29  ω   -111.00 -77.00   0.50    0.80    -- -103.25 125.00   0.00   68
 30  ω   -117.00 -54.00   0.50    0.80    -- -103.25 133.00  88.00  126
 31  ω   -112.00 -36.00   0.50    0.80    -- -103.25 125.00 120.00  152
 32  ω   -102.00 -32.00   0.50    0.80    -- -103.25  77.00 120.00  140
 33  ω    -97.00 -29.00   0.50    0.34    --  -48.81 133.00  88.00  136
 34  ω    -82.00 -56.00   0.50    0.34    --  -48.81 136.00 -93.00   52
 35  ω    -94.00 -32.00   0.50    0.80    -- -103.25  77.00 -60.00  124
 36  ω   -168.00-102.00   0.50    0.80    -- -103.25 -38.00-150.00  132
 37  ω   -161.00-135.00   0.50    0.80    -- -103.25 -67.00 -52.50   52
 38  ω   -165.00 -99.00   0.50    0.80    -- -103.25 -38.00  90.00  132
 39  ω   -118.00 -28.00   0.50    0.34    --  -48.81 -77.00  30.00  180
 40  ω   -165.00 -75.00   0.50    0.80    -- -103.25-125.00  60.00  180
 41  ω   -121.00 -84.00   0.50    0.80    -- -103.25-133.00  20.00   74
 42  ω    -97.00 -70.00   0.50    0.34    --  -48.81-133.00  20.00   54
 43  ω   -120.00 -69.00   0.50    0.34    --  -48.81-136.00-157.00  102
 44  ω   -142.00-116.00   0.50    0.80    -- -103.25-136.00-157.00   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      -0.0554714000
_diffrn_orient_matrix_UB_12      -0.0040349000
_diffrn_orient_matrix_UB_13      -0.0622314000
_diffrn_orient_matrix_UB_21      0.0768169000
_diffrn_orient_matrix_UB_22      0.0558565000
_diffrn_orient_matrix_UB_23      -0.0869836000
_diffrn_orient_matrix_UB_31      0.0717325000
_diffrn_orient_matrix_UB_32      -0.0956487000
_diffrn_orient_matrix_UB_33      -0.0004927000
_diffrn_oxdiff_digest_frames     
;
01924fd2ff719297cfe286b11f51fea346042069e4e
;
_diffrn_oxdiff_digest_hkl        
;
01a5af4d0a0fced56650744fb8edb2a0d0fd52
;
_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                10191
_reflns_number_total             12213
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.059
_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     752
_refine_ls_number_reflns         12213
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.125
_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)+(0.0466P)²+2.9482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1167
_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, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P2A-C53 \\sim P2-C53 \\sim P2A-C59 \\sim P2-C59
 with sigma of 0.02
 C9A-C8 \\sim C9-C8
 with sigma of 0.02
3. Rigid bond restraints
 C9, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
P2 \\sim C53 \\sim C58 \\sim C57 \\sim C59 \\sim C60 \\sim C54 \\sim C64 \\sim
C63 \\sim C55 \\sim C56 \\sim C61 \\sim C51 \\sim C62 \\sim C52 \\sim C51A
\\sim C52A \\sim P2A: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C9A \\sim C8 \\sim C9: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(P2) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C54) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C62) \\sim Ueq,
Uanis(C52) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(P2A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9A) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H6B)=Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=Sof(P2A)=
 1-FVAR(1)
 Sof(P2)=Sof(H6A)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 FVAR(1)
 Sof(H8B)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(2)
 Sof(H8A)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 N3(H3), N6(H6A), N6(H6B), C40(H40), C8(H8A), C8(H8B)
6.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C19(H19A,H19B), C51(H51A,H51B), C52(H52A,H52B), C51A(H51C,
 H51D), C52A(H52C,H52D)
6.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C6(H6), C36(H36), C4(H4), C37(H37), C12(H12), C44(H44), C5(H5),
 C28(H28), C14(H14), C22(H22), C46(H46), C26(H26), C30(H30), C25(H25), C32(H32),
  C58(H58), C31(H31), C24(H24), C23(H23), C57(H57), C29(H29), C60(H60),
 C54(H54), C64(H64), C63(H63), C55(H55), C56(H56), C61(H61), C62(H62)
6.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C49(H49A,H49B,H49C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C1(H1A,
 H1B,H1C), C9(H9A,H9B,H9C), C41(H41A,H41B,H41C), C9A(H9AA,H9AB,H9AC)
;
_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 0.41390(3) 0.70941(2) 0.95747(2) 0.03421(10) Uani 1 1 d . . . . .
Zn2 Zn 0.31667(3) 0.72590(3) 0.46072(2) 0.04155(11) Uani 1 1 d . . . . .
Cl1 Cl 0.43114(6) 0.58774(5) 1.09407(5) 0.04264(16) Uani 1 1 d . . . . .
Cl2 Cl 0.46705(6) 0.84664(5) 0.91816(5) 0.04493(17) Uani 1 1 d . . . . .
Cl4 Cl 0.44952(6) 0.63936(5) 0.52650(5) 0.04371(16) Uani 1 1 d . . . . .
Cl3 Cl 0.15957(6) 0.71802(6) 0.55950(5) 0.0556(2) Uani 1 1 d . . . . .
P1 P 0.81118(6) 0.58493(6) 0.94028(6) 0.04778(19) Uani 1 1 d . . . . .
P2 P 0.15944(15) 0.40404(14) 0.59960(18) 0.0348(5) Uani 0.577(6) 1 d D U P A 1
N5 N 0.35093(17) 0.80072(15) 0.31712(14) 0.0334(5) Uani 1 1 d . . . . .
N4 N 0.32507(17) 0.87973(16) 0.43365(15) 0.0343(5) Uani 1 1 d . . . . .
N2 N 0.34350(19) 0.70995(16) 0.86787(15) 0.0376(5) Uani 1 1 d . . . . .
N1 N 0.23499(18) 0.74571(16) 1.01870(16) 0.0369(5) Uani 1 1 d . . . . .
N3 N 0.54335(18) 0.64740(17) 0.86507(16) 0.0392(5) Uani 1 1 d . . . . .
H3 H 0.541268 0.577081 0.892656 0.047 Uiso 1 1 calc R . . . .
C39 C 0.3689(2) 0.75423(19) 0.26229(19) 0.0354(6) Uani 1 1 d . . . . .
C42 C 0.3127(2) 0.91160(19) 0.50523(18) 0.0365(6) Uani 1 1 d . . . . .
C35 C 0.3578(2) 0.89481(18) 0.27986(17) 0.0330(5) Uani 1 1 d . . . . .
C34 C 0.3412(2) 0.93711(19) 0.34850(18) 0.0353(6) Uani 1 1 d . . . . .
C43 C 0.4000(2) 0.9019(2) 0.5321(2) 0.0418(6) Uani 1 1 d . . . . .
C3 C 0.2405(2) 0.7255(2) 0.8855(2) 0.0396(6) Uani 1 1 d . . . . .
C10 C 0.1840(2) 0.7636(2) 1.1025(2) 0.0386(6) Uani 1 1 d . . . . .
C27 C 0.8146(2) 0.5607(2) 1.0576(2) 0.0461(7) Uani 1 1 d . . . . .
C11 C 0.1564(2) 0.6879(2) 1.1881(2) 0.0402(6) Uani 1 1 d . . . . .
C7 C 0.4035(2) 0.6947(2) 0.79160(19) 0.0425(6) Uani 1 1 d . . . . .
C38 C 0.3926(2) 0.8017(2) 0.1657(2) 0.0418(6) Uani 1 1 d . . . . .
H38 H 0.403809 0.768325 0.127207 0.050 Uiso 1 1 calc R . . . .
C2 C 0.1818(2) 0.7440(2) 0.9717(2) 0.0430(6) Uani 1 1 d . . . . .
C21 C 0.8473(2) 0.7050(2) 0.8768(2) 0.0438(7) Uani 1 1 d . . . . .
C6 C 0.3599(3) 0.6938(2) 0.7292(2) 0.0486(7) Uani 1 1 d . . . . .
H6 H 0.402727 0.682539 0.675109 0.058 Uiso 1 1 calc R . . . .
C36 C 0.3827(2) 0.9450(2) 0.18482(19) 0.0416(6) Uani 1 1 d . . . . .
H36 H 0.388412 1.010931 0.159044 0.050 Uiso 1 1 calc R . . . .
C15 C 0.1650(2) 0.8580(2) 1.0971(2) 0.0442(7) Uani 1 1 d . . . . .
C47 C 0.2142(2) 0.9474(2) 0.54984(19) 0.0431(7) Uani 1 1 d . . . . .
C17 C 0.1687(3) 0.5865(2) 1.1960(2) 0.0515(8) Uani 1 1 d . . . . .
H17A H 0.100643 0.568654 1.217971 0.077 Uiso 1 1 calc GR . . . .
H17B H 0.209920 0.542269 1.240239 0.077 Uiso 1 1 calc GR . . . .
H17C H 0.203706 0.582771 1.135126 0.077 Uiso 1 1 calc GR . . . .
C4 C 0.1936(3) 0.7256(2) 0.8257(2) 0.0498(7) Uani 1 1 d . . . . .
H4 H 0.120544 0.736668 0.838660 0.060 Uiso 1 1 calc R . . . .
C37 C 0.3993(3) 0.8969(2) 0.1277(2) 0.0470(7) Uani 1 1 d . . . . .
H37 H 0.415335 0.930254 0.062226 0.056 Uiso 1 1 calc R . . . .
C12 C 0.1130(2) 0.7093(2) 1.2677(2) 0.0424(6) Uani 1 1 d . . . . .
H12 H 0.094775 0.658511 1.326023 0.051 Uiso 1 1 calc R . . . .
C44 C 0.3860(3) 0.9267(2) 0.6059(2) 0.0489(7) Uani 1 1 d . . . . .
H44 H 0.445010 0.921917 0.623566 0.059 Uiso 1 1 calc R . . . .
N6 N 0.3253(3) 0.6161(2) 0.4071(2) 0.0810(12) Uani 1 1 d . . . . .
H6A H 0.384861 0.568100 0.429811 0.097 Uiso 0.577(6) 1 calc R . P A 1
H6B H 0.252862 0.639170 0.400698 0.097 Uiso 0.423(6) 1 calc R . P A 2
C33 C 0.3468(3) 1.0413(2) 0.3125(2) 0.0504(8) Uani 1 1 d . . . . .
H33A H 0.291943 1.080603 0.281029 0.076 Uiso 1 1 calc GR . . . .
H33B H 0.414058 1.053043 0.268561 0.076 Uiso 1 1 calc GR . . . .
H33C H 0.338196 1.058607 0.364420 0.076 Uiso 1 1 calc GR . . . .
C5 C 0.2549(3) 0.7093(2) 0.7465(2) 0.0522(8) Uani 1 1 d . . . . .
H5 H 0.224248 0.708949 0.704541 0.063 Uiso 1 1 calc R . . . .
C40 C 0.3717(3) 0.6468(2) 0.3074(2) 0.0478(7) Uani 1 1 d . . . . .
H40 H 0.332944 0.629159 0.279125 0.057 Uiso 1 1 calc R . . . .
C8 C 0.5186(3) 0.6857(3) 0.7743(2) 0.0513(8) Uani 1 1 d D U . . .
H8A H 0.531031 0.753456 0.743377 0.062 Uiso 0.749(8) 1 calc R . P B 1
H8B H 0.548694 0.630594 0.753565 0.062 Uiso 0.251(8) 1 calc R . P B 2
C49 C 0.5059(2) 0.8676(2) 0.4808(2) 0.0503(7) Uani 1 1 d . . . . .
H49A H 0.510319 0.802059 0.486823 0.075 Uiso 1 1 calc GR . . . .
H49B H 0.557643 0.867874 0.507070 0.075 Uiso 1 1 calc GR . . . .
H49C H 0.518709 0.910433 0.415001 0.075 Uiso 1 1 calc GR . . . .
C45 C 0.2899(3) 0.9581(2) 0.6544(2) 0.0519(8) Uani 1 1 d . . . . .
C28 C 0.7343(3) 0.5351(2) 1.1358(2) 0.0549(8) Uani 1 1 d . . . . .
H28 H 0.669528 0.535581 1.130068 0.066 Uiso 1 1 calc R . . . .
C14 C 0.1212(2) 0.8744(2) 1.1788(2) 0.0468(7) Uani 1 1 d . . . . .
H14 H 0.108258 0.938243 1.175605 0.056 Uiso 1 1 calc R . . . .
C22 C 0.9243(2) 0.7212(3) 0.7949(2) 0.0514(8) Uani 1 1 d . . . . .
H22 H 0.956723 0.670735 0.772969 0.062 Uiso 1 1 calc R . . . .
C20 C 0.6721(2) 0.6129(2) 0.9495(2) 0.0489(7) Uani 1 1 d . . . . .
H20A H 0.642469 0.553560 0.989398 0.059 Uiso 1 1 calc R . . . .
H20B H 0.638270 0.659910 0.979532 0.059 Uiso 1 1 calc R . . . .
C13 C 0.0957(2) 0.8010(2) 1.2650(2) 0.0442(7) Uani 1 1 d . . . . .
C46 C 0.2055(3) 0.9686(2) 0.6246(2) 0.0513(8) Uani 1 1 d . . . . .
H46 H 0.138880 0.991136 0.656663 0.062 Uiso 1 1 calc R . . . .
C19 C 0.6496(2) 0.6538(2) 0.8559(2) 0.0465(7) Uani 1 1 d . . . . .
H19A H 0.658345 0.721934 0.823519 0.056 Uiso 1 1 calc R . . . .
H19B H 0.699601 0.618006 0.817837 0.056 Uiso 1 1 calc R . . . .
C26 C 0.8033(3) 0.7786(2) 0.9088(3) 0.0549(8) Uani 1 1 d . . . . .
H26 H 0.750913 0.768474 0.965476 0.066 Uiso 1 1 calc R . . . .
C30 C 0.8399(3) 0.5092(2) 1.2329(3) 0.0584(9) Uani 1 1 d . . . . .
H30 H 0.848328 0.491165 1.292725 0.070 Uiso 1 1 calc R . . . .
C25 C 0.8349(3) 0.8669(3) 0.8591(3) 0.0616(9) Uani 1 1 d . . . . .
H25 H 0.804368 0.917121 0.881615 0.074 Uiso 1 1 calc R . . . .
C53 C 0.1623(3) 0.3407(2) 0.5170(3) 0.0623(10) Uani 1 1 d D U . . .
C32 C 0.9079(3) 0.5607(3) 1.0688(3) 0.0564(8) Uani 1 1 d . . . . .
H32 H 0.964297 0.578054 1.015930 0.068 Uiso 1 1 calc R . . . .
C58 C 0.2201(3) 0.2508(2) 0.5229(2) 0.0586(9) Uani 1 1 d . U . . .
H58 H 0.263142 0.218646 0.564556 0.070 Uiso 1 1 calc R . . . .
C16 C 0.1893(3) 0.9399(2) 1.0045(2) 0.0611(9) Uani 1 1 d . . . . .
H16A H 0.261303 0.924916 0.971408 0.092 Uiso 1 1 calc GR . . . .
H16B H 0.178805 0.998960 1.014332 0.092 Uiso 1 1 calc GR . . . .
H16C H 0.143737 0.948878 0.967714 0.092 Uiso 1 1 calc GR . . . .
C31 C 0.9194(3) 0.5358(3) 1.1560(3) 0.0603(9) Uani 1 1 d . . . . .
H31 H 0.983086 0.537164 1.162323 0.072 Uiso 1 1 calc R . . . .
C24 C 0.9109(3) 0.8820(3) 0.7764(3) 0.0613(9) Uani 1 1 d . . . . .
H24 H 0.932356 0.942681 0.742100 0.074 Uiso 1 1 calc R . . . .
C18 C 0.0488(3) 0.8212(3) 1.3525(2) 0.0591(9) Uani 1 1 d . . . . .
H18A H -0.025872 0.842641 1.360710 0.089 Uiso 1 1 calc GR . . . .
H18B H 0.079323 0.871569 1.347673 0.089 Uiso 1 1 calc GR . . . .
H18C H 0.062463 0.762381 1.405867 0.089 Uiso 1 1 calc GR . . . .
C48 C 0.1224(3) 0.9675(3) 0.5141(2) 0.0563(8) Uani 1 1 d . . . . .
H48A H 0.132292 1.017209 0.451114 0.084 Uiso 1 1 calc GR . . . .
H48B H 0.060049 0.989990 0.554849 0.084 Uiso 1 1 calc GR . . . .
H48C H 0.115128 0.908511 0.513088 0.084 Uiso 1 1 calc GR . . . .
C23 C 0.9549(3) 0.8103(3) 0.7443(3) 0.0609(9) Uani 1 1 d . . . . .
H23 H 1.006522 0.820934 0.687220 0.073 Uiso 1 1 calc R . . . .
C57 C 0.2163(3) 0.2072(3) 0.4698(3) 0.0672(10) Uani 1 1 d . U . . .
H57 H 0.256539 0.145439 0.474776 0.081 Uiso 1 1 calc R . . . .
C29 C 0.7479(3) 0.5086(3) 1.2231(3) 0.0629(9) Uani 1 1 d . . . . .
H29 H 0.692536 0.489898 1.276661 0.075 Uiso 1 1 calc R . . . .
C59 C 0.2167(3) 0.3096(2) 0.6776(3) 0.0635(10) Uani 1 1 d D U . . .
C50 C 0.2766(4) 0.9834(3) 0.7355(3) 0.0745(12) Uani 1 1 d . . . . .
H50A H 0.328766 0.940752 0.769260 0.112 Uiso 1 1 calc GR . . . .
H50B H 0.207635 0.975462 0.777233 0.112 Uiso 1 1 calc GR . . . .
H50C H 0.284855 1.050324 0.712365 0.112 Uiso 1 1 calc GR . . . .
C1 C 0.0662(3) 0.7606(3) 0.9961(3) 0.0683(10) Uani 1 1 d . . . . .
H1A H 0.043658 0.703150 1.006302 0.102 Uiso 1 1 calc GR . . . .
H1B H 0.041322 0.815680 0.945226 0.102 Uiso 1 1 calc GR . . . .
H1C H 0.038151 0.773896 1.052894 0.102 Uiso 1 1 calc GR . . . .
C60 C 0.1501(3) 0.2572(3) 0.7568(4) 0.0816(13) Uani 1 1 d . U . . .
H60 H 0.078658 0.271167 0.759819 0.098 Uiso 1 1 calc R . . . .
C54 C 0.0999(3) 0.3867(3) 0.4564(3) 0.0765(13) Uani 1 1 d . U . . .
H54 H 0.059929 0.448580 0.451499 0.092 Uiso 1 1 calc R . . . .
C64 C 0.3209(3) 0.2840(3) 0.6769(4) 0.0802(12) Uani 1 1 d . U . . .
H64 H 0.369907 0.316118 0.623277 0.096 Uiso 1 1 calc R . . . .
C63 C 0.3542(3) 0.2123(4) 0.7536(4) 0.0883(14) Uani 1 1 d . U . . .
H63 H 0.425359 0.197038 0.751760 0.106 Uiso 1 1 calc R . . . .
C9 C 0.5813(4) 0.6413(3) 0.7064(3) 0.0518(13) Uani 0.749(8) 1 d D U P B 1
H9A H 0.562511 0.679631 0.647236 0.078 Uiso 0.749(8) 1 calc GR . P B 1
H9B H 0.568453 0.575828 0.729923 0.078 Uiso 0.749(8) 1 calc GR . P B 1
H9C H 0.654600 0.639086 0.696869 0.078 Uiso 0.749(8) 1 calc GR . P B 1
C55 C 0.0953(3) 0.3436(4) 0.4033(3) 0.0872(15) Uani 1 1 d . U . . .
H55 H 0.051764 0.375668 0.362103 0.105 Uiso 1 1 calc R . . . .
C56 C 0.1541(3) 0.2532(3) 0.4091(3) 0.0779(12) Uani 1 1 d . U . . .
H56 H 0.151264 0.223605 0.371818 0.093 Uiso 1 1 calc R . . . .
C41 C 0.4847(4) 0.5984(3) 0.2871(4) 0.0863(15) Uani 1 1 d . . . . .
H41A H 0.514614 0.620892 0.219799 0.129 Uiso 1 1 calc GR . . . .
H41B H 0.489230 0.528442 0.313025 0.129 Uiso 1 1 calc GR . . . .
H41C H 0.522847 0.614754 0.315389 0.129 Uiso 1 1 calc GR . . . .
C61 C 0.1849(4) 0.1860(4) 0.8309(4) 0.0982(16) Uani 1 1 d . U . . .
H61 H 0.137052 0.151176 0.883673 0.118 Uiso 1 1 calc R . . . .
C51 C 0.2536(4) 0.5531(3) 0.4413(3) 0.0334(12) Uani 0.577(6) 1 d . U P A 1
H51A H 0.263187 0.527375 0.394312 0.040 Uiso 0.577(6) 1 calc R . P A 1
H51B H 0.182366 0.589654 0.451645 0.040 Uiso 0.577(6) 1 calc R . P A 1
C62 C 0.2867(4) 0.1637(4) 0.8309(4) 0.0853(13) Uani 1 1 d . U . . .
H62 H 0.309489 0.115511 0.883540 0.102 Uiso 1 1 calc R . . . .
C52 C 0.2684(4) 0.4702(3) 0.5315(3) 0.0334(12) Uani 0.577(6) 1 d . U P A 1
H52A H 0.280430 0.495627 0.570662 0.040 Uiso 0.577(6) 1 calc R . P A 1
H52B H 0.331205 0.424178 0.517105 0.040 Uiso 0.577(6) 1 calc R . P A 1
C51A C 0.3024(8) 0.5339(6) 0.4863(6) 0.057(2) Uani 0.423(6) 1 d . U P A 2
H51C H 0.245611 0.552947 0.533994 0.069 Uiso 0.423(6) 1 calc R . P A 2
H51D H 0.363682 0.501847 0.511675 0.069 Uiso 0.423(6) 1 calc R . P A 2
C52A C 0.2714(7) 0.4633(6) 0.4667(6) 0.059(2) Uani 0.423(6) 1 d . U P A 2
H52C H 0.331568 0.412241 0.459267 0.070 Uiso 0.423(6) 1 calc R . P A 2
H52D H 0.250760 0.497204 0.407476 0.070 Uiso 0.423(6) 1 calc R . P A 2
P2A P 0.1624(2) 0.4066(2) 0.5610(4) 0.0492(8) Uani 0.423(6) 1 d D U P A 2
C9A C 0.5696(10) 0.7539(9) 0.7085(8) 0.054(4) Uani 0.251(8) 1 d D U P B 2
H9AA H 0.555774 0.770325 0.649270 0.080 Uiso 0.251(8) 1 calc GR . P B 2
H9AB H 0.643692 0.731077 0.703424 0.080 Uiso 0.251(8) 1 calc GR . P B 2
H9AC H 0.547260 0.810991 0.723973 0.080 Uiso 0.251(8) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl1 2.2606(7) . ?
Zn1 Cl2 2.2552(7) . ?
Zn1 N2 2.069(2) . ?
Zn1 N1 2.352(2) . ?
Zn1 N3 2.219(2) . ?
Zn2 Cl4 2.2624(8) . ?
Zn2 Cl3 2.2402(9) . ?
Zn2 N5 2.085(2) . ?
Zn2 N4 2.302(2) . ?
Zn2 N6 2.245(3) . ?
P1 C27 1.835(3) . ?
P1 C21 1.841(3) . ?
P1 C20 1.838(3) . ?
P2 C53 2.026(5) . ?
P2 C59 1.682(4) . ?
P2 C52 1.850(5) . ?
N5 C39 1.333(3) . ?
N5 C35 1.351(3) . ?
N4 C42 1.435(3) . ?
N4 C34 1.276(3) . ?
N2 C3 1.340(4) . ?
N2 C7 1.334(4) . ?
N1 C10 1.439(4) . ?
N1 C2 1.279(4) . ?
N3 H3 1.0000 . ?
N3 C8 1.486(4) . ?
N3 C19 1.482(4) . ?
C39 C38 1.397(4) . ?
C39 C40 1.512(4) . ?
C42 C43 1.400(4) . ?
C42 C47 1.400(4) . ?
C35 C34 1.492(4) . ?
C35 C36 1.382(4) . ?
C34 C33 1.498(4) . ?
C43 C44 1.390(4) . ?
C43 C49 1.504(4) . ?
C3 C2 1.491(4) . ?
C3 C4 1.382(4) . ?
C10 C11 1.405(4) . ?
C10 C15 1.401(4) . ?
C27 C28 1.379(5) . ?
C27 C32 1.395(5) . ?
C11 C17 1.509(4) . ?
C11 C12 1.399(4) . ?
C7 C6 1.395(4) . ?
C7 C8 1.517(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.365(4) . ?
C2 C1 1.500(5) . ?
C21 C22 1.382(4) . ?
C21 C26 1.381(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.367(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(4) . ?
C15 C14 1.389(4) . ?
C15 C16 1.508(5) . ?
C47 C46 1.391(4) . ?
C47 C48 1.503(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.384(5) . ?
C37 H37 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.379(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(5) . ?
N6 H6A 1.0000 . ?
N6 H6B 1.0000 . ?
N6 C40 1.458(4) . ?
N6 C51 1.429(5) . ?
N6 C51A 1.395(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C5 H5 0.9500 . ?
C40 H40 1.0000 . ?
C40 C41 1.529(6) . ?
C8 H8A 1.0000 . ?
C8 H8B 1.0000 . ?
C8 C9 1.477(5) . ?
C8 C9A 1.317(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C45 C46 1.387(5) . ?
C45 C50 1.514(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.388(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.509(4) . ?
C13 C18 1.509(4) . ?
C46 H46 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C26 H26 0.9500 . ?
C26 C25 1.385(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.362(5) . ?
C30 C29 1.368(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.384(5) . ?
C53 C58 1.383(5) . ?
C53 C54 1.380(6) . ?
C53 P2A 1.527(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.383(5) . ?
C58 H58 0.9500 . ?
C58 C57 1.371(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C31 H31 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.356(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C23 H23 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.380(6) . ?
C29 H29 0.9500 . ?
C59 C60 1.387(6) . ?
C59 C64 1.397(5) . ?
C59 P2A 2.090(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C61 1.368(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.369(7) . ?
C64 H64 0.9500 . ?
C64 C63 1.391(7) . ?
C63 H63 0.9500 . ?
C63 C62 1.357(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C56 1.394(7) . ?
C56 H56 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C61 H61 0.9500 . ?
C61 C62 1.369(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.518(6) . ?
C62 H62 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.513(12) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A P2A 1.870(9) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Zn1 N1 91.14(6) . . ?
Cl2 Zn1 Cl1 118.29(3) . . ?
Cl2 Zn1 N1 102.86(6) . . ?
N2 Zn1 Cl1 125.42(7) . . ?
N2 Zn1 Cl2 116.15(7) . . ?
N2 Zn1 N1 73.27(9) . . ?
N2 Zn1 N3 77.07(9) . . ?
N3 Zn1 Cl1 97.61(7) . . ?
N3 Zn1 Cl2 99.42(6) . . ?
N3 Zn1 N1 148.52(8) . . ?
Cl4 Zn2 N4 101.20(6) . . ?
Cl3 Zn2 Cl4 115.09(3) . . ?
Cl3 Zn2 N4 98.02(6) . . ?
Cl3 Zn2 N6 99.20(11) . . ?
N5 Zn2 Cl4 118.01(6) . . ?
N5 Zn2 Cl3 126.88(7) . . ?
N5 Zn2 N4 73.41(8) . . ?
N5 Zn2 N6 76.66(9) . . ?
N6 Zn2 Cl4 93.40(10) . . ?
N6 Zn2 N4 150.06(9) . . ?
C27 P1 C21 100.31(14) . . ?
C27 P1 C20 102.54(15) . . ?
C20 P1 C21 102.20(15) . . ?
C59 P2 C53 99.68(18) . . ?
C59 P2 C52 99.0(2) . . ?
C52 P2 C53 102.3(2) . . ?
C39 N5 Zn2 119.40(18) . . ?
C39 N5 C35 120.2(2) . . ?
C35 N5 Zn2 120.34(17) . . ?
C42 N4 Zn2 124.06(16) . . ?
C34 N4 Zn2 114.93(18) . . ?
C34 N4 C42 121.0(2) . . ?
C3 N2 Zn1 121.12(18) . . ?
C7 N2 Zn1 118.2(2) . . ?
C7 N2 C3 120.7(2) . . ?
C10 N1 Zn1 126.77(16) . . ?
C2 N1 Zn1 113.1(2) . . ?
C2 N1 C10 120.0(2) . . ?
Zn1 N3 H3 105.6 . . ?
C8 N3 Zn1 107.86(18) . . ?
C8 N3 H3 105.6 . . ?
C19 N3 Zn1 117.99(17) . . ?
C19 N3 H3 105.6 . . ?
C19 N3 C8 113.2(2) . . ?
N5 C39 C38 121.1(2) . . ?
N5 C39 C40 117.8(2) . . ?
C38 C39 C40 120.9(3) . . ?
C43 C42 N4 118.7(2) . . ?
C43 C42 C47 121.2(3) . . ?
C47 C42 N4 120.1(3) . . ?
N5 C35 C34 115.0(2) . . ?
N5 C35 C36 121.2(2) . . ?
C36 C35 C34 123.8(2) . . ?
N4 C34 C35 116.3(2) . . ?
N4 C34 C33 125.6(2) . . ?
C35 C34 C33 118.1(2) . . ?
C42 C43 C49 120.6(3) . . ?
C44 C43 C42 118.1(3) . . ?
C44 C43 C49 121.3(3) . . ?
N2 C3 C2 115.7(2) . . ?
N2 C3 C4 121.0(3) . . ?
C4 C3 C2 123.2(3) . . ?
C11 C10 N1 120.8(2) . . ?
C15 C10 N1 118.4(3) . . ?
C15 C10 C11 120.8(3) . . ?
C28 C27 P1 124.5(3) . . ?
C28 C27 C32 118.1(3) . . ?
C32 C27 P1 117.2(3) . . ?
C10 C11 C17 122.5(3) . . ?
C12 C11 C10 117.9(3) . . ?
C12 C11 C17 119.6(3) . . ?
N2 C7 C6 120.4(3) . . ?
N2 C7 C8 116.5(2) . . ?
C6 C7 C8 122.9(3) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 C39 118.9(3) . . ?
C37 C38 H38 120.6 . . ?
N1 C2 C3 116.6(3) . . ?
N1 C2 C1 124.9(3) . . ?
C3 C2 C1 118.4(3) . . ?
C22 C21 P1 118.4(2) . . ?
C26 C21 P1 123.0(2) . . ?
C26 C21 C22 118.5(3) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 C7 119.4(3) . . ?
C5 C6 H6 120.3 . . ?
C35 C36 H36 120.7 . . ?
C35 C36 C37 118.5(3) . . ?
C37 C36 H36 120.7 . . ?
C10 C15 C16 120.6(3) . . ?
C14 C15 C10 118.4(3) . . ?
C14 C15 C16 121.0(3) . . ?
C42 C47 C48 120.8(3) . . ?
C46 C47 C42 117.7(3) . . ?
C46 C47 C48 121.5(3) . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(3) . . ?
C5 C4 H4 120.6 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C11 C12 H12 118.7 . . ?
C13 C12 C11 122.7(3) . . ?
C13 C12 H12 118.7 . . ?
C43 C44 H44 118.7 . . ?
C45 C44 C43 122.6(3) . . ?
C45 C44 H44 118.7 . . ?
Zn2 N6 H6A 99.2 . . ?
Zn2 N6 H6B 94.2 . . ?
C40 N6 Zn2 111.99(18) . . ?
C40 N6 H6A 99.2 . . ?
C40 N6 H6B 94.2 . . ?
C51 N6 Zn2 126.7(3) . . ?
C51 N6 H6A 99.2 . . ?
C51 N6 C40 113.7(3) . . ?
C51A N6 Zn2 105.1(4) . . ?
C51A N6 H6B 94.2 . . ?
C51A N6 C40 141.2(5) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C39 C40 H40 109.2 . . ?
C39 C40 C41 107.3(3) . . ?
N6 C40 C39 111.1(3) . . ?
N6 C40 H40 109.2 . . ?
N6 C40 C41 110.9(3) . . ?
C41 C40 H40 109.2 . . ?
N3 C8 C7 108.7(2) . . ?
N3 C8 H8A 104.8 . . ?
N3 C8 H8B 103.2 . . ?
C7 C8 H8A 104.8 . . ?
C7 C8 H8B 103.2 . . ?
C9 C8 N3 119.0(3) . . ?
C9 C8 C7 113.3(3) . . ?
C9 C8 H8A 104.8 . . ?
C9A C8 N3 113.9(7) . . ?
C9A C8 C7 122.1(7) . . ?
C9A C8 H8B 103.2 . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C45 C46 117.5(3) . . ?
C44 C45 C50 121.6(4) . . ?
C46 C45 C50 120.8(4) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C15 C14 H14 118.7 . . ?
C13 C14 C15 122.5(3) . . ?
C13 C14 H14 118.7 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
P1 C20 H20A 109.2 . . ?
P1 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C19 C20 P1 112.1(2) . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C12 C13 C14 117.7(3) . . ?
C12 C13 C18 121.1(3) . . ?
C14 C13 C18 121.2(3) . . ?
C47 C46 H46 118.6 . . ?
C45 C46 C47 122.8(3) . . ?
C45 C46 H46 118.6 . . ?
N3 C19 C20 111.5(2) . . ?
N3 C19 H19A 109.3 . . ?
N3 C19 H19B 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C21 C26 H26 119.7 . . ?
C21 C26 C25 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
C31 C30 H30 120.3 . . ?
C31 C30 C29 119.5(3) . . ?
C29 C30 H30 120.3 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C58 C53 P2 122.3(3) . . ?
C58 C53 P2A 130.2(4) . . ?
C54 C53 P2 118.7(3) . . ?
C54 C53 C58 119.0(4) . . ?
C54 C53 P2A 110.6(3) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.9(3) . . ?
C31 C32 H32 119.6 . . ?
C53 C58 H58 119.4 . . ?
C57 C58 C53 121.1(4) . . ?
C57 C58 H58 119.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C56 120.0(4) . . ?
C56 C57 H57 120.0 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 120.9(4) . . ?
C30 C29 H29 119.5 . . ?
C60 C59 P2 115.3(3) . . ?
C60 C59 C64 116.3(4) . . ?
C60 C59 P2A 119.8(3) . . ?
C64 C59 P2 128.0(4) . . ?
C64 C59 P2A 123.3(4) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C59 C60 H60 119.2 . . ?
C61 C60 C59 121.5(4) . . ?
C61 C60 H60 119.2 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.3(4) . . ?
C55 C54 H54 119.8 . . ?
C59 C64 H64 119.4 . . ?
C63 C64 C59 121.1(4) . . ?
C63 C64 H64 119.4 . . ?
C64 C63 H63 119.4 . . ?
C62 C63 C64 121.1(4) . . ?
C62 C63 H63 119.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.6(4) . . ?
C56 C55 H55 119.7 . . ?
C57 C56 C55 119.0(5) . . ?
C57 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C60 C61 H61 119.1 . . ?
C60 C61 C62 121.8(5) . . ?
C62 C61 H61 119.1 . . ?
N6 C51 H51A 109.4 . . ?
N6 C51 H51B 109.4 . . ?
N6 C51 C52 111.2(4) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C63 C62 C61 118.1(5) . . ?
C63 C62 H62 120.9 . . ?
C61 C62 H62 120.9 . . ?
P2 C52 H52A 108.5 . . ?
P2 C52 H52B 108.5 . . ?
C51 C52 P2 115.1(3) . . ?
C51 C52 H52A 108.5 . . ?
C51 C52 H52B 108.5 . . ?
H52A C52 H52B 107.5 . . ?
N6 C51A H51C 109.1 . . ?
N6 C51A H51D 109.1 . . ?
N6 C51A C52A 112.5(7) . . ?
H51C C51A H51D 107.8 . . ?
C52A C51A H51C 109.1 . . ?
C52A C51A H51D 109.1 . . ?
C51A C52A H52C 109.1 . . ?
C51A C52A H52D 109.1 . . ?
C51A C52A P2A 112.6(6) . . ?
H52C C52A H52D 107.8 . . ?
P2A C52A H52C 109.1 . . ?
P2A C52A H52D 109.1 . . ?
C53 P2A C59 102.5(2) . . ?
C53 P2A C52A 94.7(4) . . ?
C52A P2A C59 108.9(3) . . ?
C8 C9A H9AA 109.5 . . ?
C8 C9A H9AB 109.5 . . ?
C8 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?

_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 1.579
_oxdiff_exptl_absorpt_empirical_full_min 0.694

#==END
