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

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

data_sn-agp-c2-65_auto
_database_code_depnum_ccdc_archive 'CCDC 2245811'
loop_
_audit_author_name
_audit_author_address
'Rajata Kumar Sahoo'
;NISER, Bhubaneswar
India
;
_audit_update_record             
;
2023-03-02 deposited with the CCDC.	2024-01-23 downloaded from the CCDC.
;
_audit_creation_date             2023-02-23
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H122 N10 O2 Zn2'
_chemical_formula_sum            'C98 H122 N10 O2 Zn2'
_chemical_formula_weight         1602.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   15.62480(10)
_cell_length_b                   14.65430(10)
_cell_length_c                   19.2404(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.8730(10)
_cell_angle_gamma                90
_cell_volume                     4340.24(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28439
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.1780
_cell_measurement_theta_min      4.0080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38610
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.699
_diffrn_reflns_theta_min         3.374
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -31.00   0.50    1.11    --  -38.50 -51.00 169.00  142
  2  ω    -45.00  25.00   0.50    1.11    --  -38.50  51.00 -44.00  140
  3  ω     43.00 113.00   0.50    1.11    --   49.56  51.00 -44.00  140
  4  ω    -14.00  57.00   0.50    1.11    --   49.56 -51.00 169.00  142
  5  ω     39.00 110.00   0.50    2.62    --  102.63 -51.00 169.00  142
  6  ω     96.00 166.00   0.50    2.62    --  102.63  51.00 -44.00  140
  7  ω    -86.00  -6.00   0.50    1.11    --  -38.50 125.00  30.00  160
  8  ω     28.00 101.00   0.50    1.11    --   49.56-125.00-180.00  146
  9  ω     38.00 112.00   0.50    2.62    --  102.63-125.00-180.00  148
 10  ω     40.00 116.00   0.50    2.62    --  102.63 -61.00-120.00  152
 11  ω     38.00 126.00   0.50    2.62    --  102.63 -77.00  90.00  176
 12  ω     34.00 107.00   0.50    2.62    --  102.63 -94.00  60.00  146
 13  ω    103.00 167.00   0.50    2.62    --  102.63  77.00-180.00  128
 14  ω     40.00 116.00   0.50    2.62    --  102.63 -61.00 120.00  152
 15  ω     38.00 107.00   0.50    2.62    --  102.63 -45.00 -90.00  138
 16  ω     98.00 167.00   0.50    2.62    --  102.63  45.00-150.00  138
 17  ω    103.00 167.00   0.50    2.62    --  102.63  77.00 -30.00  128
 18  ω     97.00 168.00   0.50    2.62    --  102.63 125.00 150.00  142
 19  ω     38.00 113.00   0.50    1.11    --   49.56  57.00  60.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0625452000
_diffrn_orient_matrix_UB_12      -0.0798312000
_diffrn_orient_matrix_UB_13      -0.0234282000
_diffrn_orient_matrix_UB_21      -0.0631682000
_diffrn_orient_matrix_UB_22      0.0661318000
_diffrn_orient_matrix_UB_23      -0.0451528000
_diffrn_orient_matrix_UB_31      0.0460238000
_diffrn_orient_matrix_UB_32      -0.0177614000
_diffrn_orient_matrix_UB_33      -0.0633324000
_diffrn_oxdiff_digest_frames     
;
01ef7443a7a3601a23800100b80fa0bb1800027c666
;
_diffrn_oxdiff_digest_hkl        
;
014498c27301fd42308d2961a0975b063a713b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8530
_reflns_number_total             8828
_reflns_odcompleteness_completeness 99.94
_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 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_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         2.417
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.089
_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     508
_refine_ls_number_reflns         8828
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0688
_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)+(0.0600P)²+13.0070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O1, C003
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C01K, C01J
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C01D, C00Q
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(C003) = Uanis(C00Q)
4.a Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00B), C00W(H00F,H00G), C00Y(H00I,H00J), C015(H01A,H01B), C017(H01C,
 H01D), C018(H01E,H01F), C01A(H01J,H01K), C01J(H0AA,HF)
4.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N4(H4), C00C(H00C), C00D(H00D), C00E(H00E), C00H(H00H), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C016(H016), C01E(H01U)
4.c Idealised Me refined as rotating group:
 C019(H01G,H01H,H01I), C01B(H01L,H01M,H01N), C01C(H01O,H01P,H01Q), C01D(H01R,
 H01S,H01T), C01F(H01V,H01W,H01X), C01G(H01Y,H,HA), C01H(H01Z,HB,HC), C01I(H01,
 HD,HE), C01K(H1AA,HG,HH)
;
_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 0.42280(2) 0.55147(3) 0.52202(2) 0.01904(12) Uani 1 1 d . . . . .
O1 O 0.53521(13) 0.49816(15) 0.56530(12) 0.0278(4) Uani 1 1 d . U . . .
C003 C 0.56449(18) 0.4928(2) 0.62498(16) 0.0224(4) Uani 1 1 d . U . . .
N1 N 0.30980(15) 0.51356(17) 0.54519(14) 0.0230(5) Uani 1 1 d . . . . .
N5 N 0.28667(15) 0.79012(17) 0.47232(14) 0.0242(5) Uani 1 1 d . . . . .
H5 H 0.3289 0.8290 0.4699 0.029 Uiso 1 1 calc R . . . .
N2 N 0.39306(15) 0.68171(16) 0.51345(13) 0.0210(5) Uani 1 1 d . . . . .
N4 N 0.15903(16) 0.53331(18) 0.52240(14) 0.0253(5) Uani 1 1 d . . . . .
H4 H 0.1530 0.4832 0.5462 0.030 Uiso 1 1 calc R . . . .
N3 N 0.24060(15) 0.64694(17) 0.48914(13) 0.0212(5) Uani 1 1 d . . . . .
C009 C 0.30912(18) 0.7026(2) 0.49312(15) 0.0203(6) Uani 1 1 d . . . . .
C00A C 0.08244(18) 0.5801(2) 0.48729(17) 0.0251(6) Uani 1 1 d . . . . .
C00B C 0.45336(18) 0.75629(19) 0.52420(16) 0.0222(6) Uani 1 1 d . . . . .
C00C C 0.5401(2) 0.8711(2) 0.48016(19) 0.0320(7) Uani 1 1 d . . . . .
H00C H 0.5610 0.8997 0.4420 0.038 Uiso 1 1 calc R . . . .
C00D C 0.0322(2) 0.8926(2) 0.41995(18) 0.0298(7) Uani 1 1 d . . . . .
H00D H -0.0248 0.9169 0.4079 0.036 Uiso 1 1 calc R . . . .
C00E C 0.0827(2) 0.9128(2) 0.48438(17) 0.0284(7) Uani 1 1 d . . . . .
H00E H 0.0598 0.9510 0.5166 0.034 Uiso 1 1 calc R . . . .
C00F C 0.1490(2) 0.8009(2) 0.38899(16) 0.0243(6) Uani 1 1 d . . . . .
C00G C 0.04404(19) 0.6467(2) 0.52380(17) 0.0260(6) Uani 1 1 d . . . . .
C00H C -0.0685(2) 0.6615(3) 0.4212(2) 0.0364(8) Uani 1 1 d . . . . .
H00H H -0.1211 0.6888 0.3986 0.044 Uiso 1 1 calc R . . . .
C00I C 0.24097(18) 0.5648(2) 0.51966(15) 0.0208(6) Uani 1 1 d . . . . .
C00J C 0.48517(19) 0.7951(2) 0.46715(17) 0.0262(6) Uani 1 1 d . . . . .
C00K C 0.19909(18) 0.82264(19) 0.45426(16) 0.0215(6) Uani 1 1 d . . . . .
C00L C 0.0486(2) 0.5549(2) 0.41823(18) 0.0303(7) Uani 1 1 d . . . . .
C00M C 0.29874(18) 0.4329(2) 0.58486(18) 0.0256(6) Uani 1 1 d . . . . .
C00N C 0.2202(2) 0.9029(2) 0.57295(18) 0.0318(7) Uani 1 1 d . . . . .
H00A H 0.2548 0.8491 0.5920 0.038 Uiso 1 1 calc R . . . .
H00B H 0.1809 0.9186 0.6064 0.038 Uiso 1 1 calc R . . . .
C00O C 0.2892(2) 0.4417(2) 0.65621(18) 0.0314(7) Uani 1 1 d . . . . .
C00P C 0.2865(2) 0.3623(3) 0.6958(2) 0.0373(8) Uani 1 1 d . . . . .
H00P H 0.2801 0.3668 0.7439 0.045 Uiso 1 1 calc R . . . .
C00Q C 0.06563(18) 0.8364(2) 0.37291(16) 0.0224(4) Uani 1 1 d . U . . .
H00Q H 0.0307 0.8220 0.3289 0.027 Uiso 1 1 calc R . . . .
C00R C -0.0286(2) 0.5962(3) 0.38615(19) 0.0354(8) Uani 1 1 d . . . . .
H00R H -0.0540 0.5791 0.3395 0.043 Uiso 1 1 calc R . . . .
C00S C 0.16650(19) 0.8783(2) 0.50286(16) 0.0240(6) Uani 1 1 d . . . . .
C00T C -0.0325(2) 0.6873(2) 0.48892(19) 0.0312(7) Uani 1 1 d . . . . .
H00T H -0.0600 0.7332 0.5121 0.037 Uiso 1 1 calc R . . . .
C00U C 0.6978(2) 0.4534(2) 0.72038(19) 0.0336(7) Uani 1 1 d . . . . .
H00U H 0.7585 0.4429 0.7317 0.040 Uiso 1 1 calc R . . . .
C00V C 0.2928(2) 0.2775(3) 0.6663(2) 0.0403(9) Uani 1 1 d . . . . .
H00V H 0.2915 0.2242 0.6943 0.048 Uiso 1 1 calc R . . . .
C00W C 0.1834(2) 0.7424(2) 0.33534(18) 0.0322(7) Uani 1 1 d . . . . .
H00F H 0.2322 0.7051 0.3598 0.039 Uiso 1 1 calc R . . . .
H00G H 0.1370 0.7002 0.3135 0.039 Uiso 1 1 calc R . . . .
C00X C 0.4789(3) 0.7891(2) 0.59269(19) 0.0376(8) Uani 1 1 d . . . . .
C00Y C 0.0858(2) 0.6740(3) 0.59743(19) 0.0333(7) Uani 1 1 d . . . . .
H00I H 0.1454 0.6958 0.5958 0.040 Uiso 1 1 calc R . . . .
H00J H 0.0910 0.6188 0.6276 0.040 Uiso 1 1 calc R . . . .
C00Z C 0.3010(2) 0.2696(2) 0.5967(2) 0.0389(9) Uani 1 1 d . . . . .
H00Z H 0.3047 0.2106 0.5770 0.047 Uiso 1 1 calc R . . . .
C010 C 0.5219(2) 0.4852(2) 0.68547(18) 0.0312(7) Uani 1 1 d . . . . .
H010 H 0.4604 0.4911 0.6766 0.037 Uiso 1 1 calc R . . . .
C011 C 0.6598(2) 0.4670(2) 0.65029(18) 0.0304(7) Uani 1 1 d . . . . .
H011 H 0.6957 0.4597 0.6155 0.036 Uiso 1 1 calc R . . . .
C012 C 0.5601(2) 0.4703(3) 0.75504(18) 0.0355(8) Uani 1 1 d . . . . .
H012 H 0.5248 0.4705 0.7906 0.043 Uiso 1 1 calc R . . . .
C013 C 0.6490(2) 0.4550(2) 0.77405(18) 0.0338(7) Uani 1 1 d . . . . .
C014 C 0.3040(2) 0.3469(2) 0.5540(2) 0.0313(7) Uani 1 1 d . . . . .
C015 C 0.4636(2) 0.7529(3) 0.39465(18) 0.0362(8) Uani 1 1 d . . . . .
H01A H 0.5015 0.6991 0.3931 0.043 Uiso 1 1 calc R . . . .
H01B H 0.4029 0.7307 0.3878 0.043 Uiso 1 1 calc R . . . .
C016 C 0.5640(2) 0.9047(2) 0.5473(2) 0.0375(8) Uani 1 1 d . . . . .
H016 H 0.6009 0.9566 0.5552 0.045 Uiso 1 1 calc R . . . .
C017 C 0.3142(2) 0.3376(3) 0.4782(2) 0.0399(8) Uani 1 1 d . . . . .
H01C H 0.3038 0.3978 0.4551 0.048 Uiso 1 1 calc R . . . .
H01D H 0.3750 0.3199 0.4765 0.048 Uiso 1 1 calc R . . . .
C018 C 0.2832(3) 0.5347(3) 0.6883(2) 0.0410(8) Uani 1 1 d . . . . .
H01E H 0.3162 0.5781 0.6636 0.049 Uiso 1 1 calc R . . . .
H01F H 0.2216 0.5540 0.6788 0.049 Uiso 1 1 calc R . . . .
C019 C 0.0389(3) 0.7475(3) 0.6328(2) 0.0421(9) Uani 1 1 d . . . . .
H01G H 0.0345 0.8034 0.6044 0.063 Uiso 1 1 calc GR . . . .
H01H H 0.0717 0.7603 0.6800 0.063 Uiso 1 1 calc GR . . . .
H01I H -0.0194 0.7262 0.6368 0.063 Uiso 1 1 calc GR . . . .
C01A C 0.0966(3) 0.4861(3) 0.3811(2) 0.0419(9) Uani 1 1 d . . . . .
H01J H 0.1586 0.5041 0.3880 0.050 Uiso 1 1 calc R . . . .
H01K H 0.0935 0.4262 0.4043 0.050 Uiso 1 1 calc R . . . .
C01B C 0.2812(3) 0.9826(3) 0.5684(2) 0.0482(10) Uani 1 1 d . . . . .
H01L H 0.3232 0.9659 0.5381 0.072 Uiso 1 1 calc GR . . . .
H01M H 0.3123 0.9975 0.6157 0.072 Uiso 1 1 calc GR . . . .
H01N H 0.2476 1.0357 0.5484 0.072 Uiso 1 1 calc GR . . . .
C01C C 0.6903(3) 0.4435(3) 0.8504(2) 0.0477(10) Uani 1 1 d . . . . .
H01O H 0.7457 0.4112 0.8532 0.072 Uiso 1 1 calc GR . . . .
H01P H 0.6514 0.4082 0.8751 0.072 Uiso 1 1 calc GR . . . .
H01Q H 0.7006 0.5037 0.8725 0.072 Uiso 1 1 calc GR . . . .
C01D C 0.4731(3) 0.8143(3) 0.3338(2) 0.0564(12) Uani 1 1 d . U . . .
H01R H 0.4597 0.7799 0.2896 0.085 Uiso 1 1 calc GR . . . .
H01S H 0.5328 0.8371 0.3397 0.085 Uiso 1 1 calc GR . . . .
H01T H 0.4329 0.8658 0.3325 0.085 Uiso 1 1 calc GR . . . .
C01E C 0.5349(3) 0.8634(3) 0.6032(2) 0.0470(10) Uani 1 1 d . . . . .
H01U H 0.5534 0.8861 0.6496 0.056 Uiso 1 1 calc R . . . .
C01F C 0.0651(3) 0.4740(4) 0.3032(2) 0.0597(13) Uani 1 1 d . . . . .
H01V H 0.0633 0.5334 0.2797 0.090 Uiso 1 1 calc GR . . . .
H01W H 0.0067 0.4473 0.2956 0.090 Uiso 1 1 calc GR . . . .
H01X H 0.1048 0.4333 0.2836 0.090 Uiso 1 1 calc GR . . . .
C01G C 0.2547(3) 0.2693(3) 0.4370(3) 0.0572(11) Uani 1 1 d . . . . .
H01Y H 0.2632 0.2697 0.3877 0.086 Uiso 1 1 calc GR . . . .
H H 0.1943 0.2851 0.4393 0.086 Uiso 1 1 calc GR . . . .
HA H 0.2676 0.2083 0.4570 0.086 Uiso 1 1 calc GR . . . .
C01H C 0.2141(5) 0.7968(4) 0.2782(3) 0.0762(18) Uani 1 1 d . . . . .
H01Z H 0.2383 0.7555 0.2465 0.114 Uiso 1 1 calc GR . . . .
HB H 0.2589 0.8400 0.2995 0.114 Uiso 1 1 calc GR . . . .
HC H 0.1651 0.8305 0.2514 0.114 Uiso 1 1 calc GR . . . .
C01I C 0.3150(4) 0.5437(4) 0.7651(2) 0.0782(19) Uani 1 1 d . . . . .
H01 H 0.3733 0.5172 0.7768 0.117 Uiso 1 1 calc GR . . . .
HD H 0.2755 0.5114 0.7911 0.117 Uiso 1 1 calc GR . . . .
HE H 0.3172 0.6084 0.7782 0.117 Uiso 1 1 calc GR . . . .
C01J C 0.4426(5) 0.7453(3) 0.6538(3) 0.091(2) Uani 1 1 d . U . . .
H0AA H 0.3883 0.7133 0.6333 0.109 Uiso 1 1 calc R . . . .
HF H 0.4845 0.6979 0.6746 0.109 Uiso 1 1 calc R . . . .
C01K C 0.4239(5) 0.7999(5) 0.7100(3) 0.100(2) Uani 1 1 d . U . . .
H1AA H 0.3908 0.8538 0.6909 0.149 Uiso 1 1 calc GR . . . .
HG H 0.4783 0.8193 0.7395 0.149 Uiso 1 1 calc GR . . . .
HH H 0.3896 0.7645 0.7386 0.149 Uiso 1 1 calc GR . . . .


_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 Zn1 3.0844(7) 3_666 ?
Zn1 O1 1.972(2) . ?
Zn1 O1 2.040(2) 3_666 ?
Zn1 N1 1.974(2) . ?
Zn1 N2 1.965(2) . ?
O1 Zn1 2.040(2) 3_666 ?
O1 C003 1.163(4) . ?
C003 C010 1.441(4) . ?
C003 C011 1.533(4) . ?
N1 C00I 1.335(4) . ?
N1 C00M 1.434(4) . ?
N5 H5 0.8800 . ?
N5 C009 1.371(4) . ?
N5 C00K 1.434(4) . ?
N2 C009 1.338(4) . ?
N2 C00B 1.435(4) . ?
N4 H4 0.8800 . ?
N4 C00A 1.442(4) . ?
N4 C00I 1.371(4) . ?
N3 C009 1.338(4) . ?
N3 C00I 1.339(4) . ?
C00A C00G 1.397(5) . ?
C00A C00L 1.393(5) . ?
C00B C00J 1.401(4) . ?
C00B C00X 1.395(5) . ?
C00C H00C 0.9500 . ?
C00C C00J 1.402(4) . ?
C00C C016 1.372(5) . ?
C00D H00D 0.9500 . ?
C00D C00E 1.383(5) . ?
C00D C00Q 1.390(4) . ?
C00E H00E 0.9500 . ?
C00E C00S 1.392(4) . ?
C00F C00K 1.398(4) . ?
C00F C00Q 1.387(4) . ?
C00F C00W 1.510(4) . ?
C00G C00T 1.400(4) . ?
C00G C00Y 1.508(5) . ?
C00H H00H 0.9500 . ?
C00H C00R 1.380(6) . ?
C00H C00T 1.381(5) . ?
C00J C015 1.510(5) . ?
C00K C00S 1.401(4) . ?
C00L C00R 1.395(5) . ?
C00L C01A 1.509(5) . ?
C00M C00O 1.412(5) . ?
C00M C014 1.402(5) . ?
C00N H00A 0.9900 . ?
C00N H00B 0.9900 . ?
C00N C00S 1.505(4) . ?
C00N C01B 1.519(5) . ?
C00O C00P 1.396(5) . ?
C00O C018 1.507(5) . ?
C00P H00P 0.9500 . ?
C00P C00V 1.376(6) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C011 1.391(5) . ?
C00U C013 1.384(5) . ?
C00V H00V 0.9500 . ?
C00V C00Z 1.372(6) . ?
C00W H00F 0.9900 . ?
C00W H00G 0.9900 . ?
C00W C01H 1.502(6) . ?
C00X C01E 1.391(5) . ?
C00X C01J 1.531(6) . ?
C00Y H00I 0.9900 . ?
C00Y H00J 0.9900 . ?
C00Y C019 1.527(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C014 1.404(5) . ?
C010 H010 0.9500 . ?
C010 C012 1.386(5) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C013 1.393(5) . ?
C013 C01C 1.509(5) . ?
C014 C017 1.500(5) . ?
C015 H01A 0.9900 . ?
C015 H01B 0.9900 . ?
C015 C01D 1.504(5) . ?
C016 H016 0.9500 . ?
C016 C01E 1.379(6) . ?
C017 H01C 0.9900 . ?
C017 H01D 0.9900 . ?
C017 C01G 1.498(6) . ?
C018 H01E 0.9900 . ?
C018 H01F 0.9900 . ?
C018 C01I 1.481(6) . ?
C019 H01G 0.9800 . ?
C019 H01H 0.9800 . ?
C019 H01I 0.9800 . ?
C01A H01J 0.9900 . ?
C01A H01K 0.9900 . ?
C01A C01F 1.505(6) . ?
C01B H01L 0.9800 . ?
C01B H01M 0.9800 . ?
C01B H01N 0.9800 . ?
C01C H01O 0.9800 . ?
C01C H01P 0.9800 . ?
C01C H01Q 0.9800 . ?
C01D H01R 0.9800 . ?
C01D H01S 0.9800 . ?
C01D H01T 0.9800 . ?
C01E H01U 0.9500 . ?
C01F H01V 0.9800 . ?
C01F H01W 0.9800 . ?
C01F H01X 0.9800 . ?
C01G H01Y 0.9800 . ?
C01G H 0.9800 . ?
C01G HA 0.9800 . ?
C01H H01Z 0.9800 . ?
C01H HB 0.9800 . ?
C01H HC 0.9800 . ?
C01I H01 0.9800 . ?
C01I HD 0.9800 . ?
C01I HE 0.9800 . ?
C01J H0AA 0.9900 . ?
C01J HF 0.9900 . ?
C01J C01K 1.415(8) . ?
C01K H1AA 0.9800 . ?
C01K HG 0.9800 . ?
C01K HH 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
O1 Zn1 Zn1 38.94(6) 3_666 3_666 ?
O1 Zn1 Zn1 40.55(7) . 3_666 ?
O1 Zn1 O1 79.49(10) . 3_666 ?
O1 Zn1 N1 124.04(10) . . ?
N1 Zn1 Zn1 134.15(8) . 3_666 ?
N1 Zn1 O1 120.82(10) . 3_666 ?
N2 Zn1 Zn1 129.57(7) . 3_666 ?
N2 Zn1 O1 126.95(10) . . ?
N2 Zn1 O1 112.47(9) . 3_666 ?
N2 Zn1 N1 94.84(10) . . ?
Zn1 O1 Zn1 100.51(10) . 3_666 ?
C003 O1 Zn1 127.9(2) . . ?
C003 O1 Zn1 131.38(19) . 3_666 ?
O1 C003 C010 130.1(3) . . ?
O1 C003 C011 121.8(3) . . ?
C010 C003 C011 106.4(3) . . ?
C00I N1 Zn1 117.00(19) . . ?
C00I N1 C00M 119.8(2) . . ?
C00M N1 Zn1 123.13(18) . . ?
C009 N5 H5 117.7 . . ?
C009 N5 C00K 124.6(2) . . ?
C00K N5 H5 117.7 . . ?
C009 N2 Zn1 116.9(2) . . ?
C009 N2 C00B 117.0(2) . . ?
C00B N2 Zn1 126.01(18) . . ?
C00A N4 H4 119.1 . . ?
C00I N4 H4 119.1 . . ?
C00I N4 C00A 121.8(2) . . ?
C009 N3 C00I 125.5(3) . . ?
N2 C009 N5 119.2(3) . . ?
N3 C009 N5 113.1(2) . . ?
N3 C009 N2 127.7(3) . . ?
C00G C00A N4 119.3(3) . . ?
C00L C00A N4 118.0(3) . . ?
C00L C00A C00G 122.6(3) . . ?
C00J C00B N2 120.6(3) . . ?
C00X C00B N2 118.2(3) . . ?
C00X C00B C00J 121.2(3) . . ?
C00J C00C H00C 119.6 . . ?
C016 C00C H00C 119.6 . . ?
C016 C00C C00J 120.9(3) . . ?
C00E C00D H00D 120.3 . . ?
C00E C00D C00Q 119.4(3) . . ?
C00Q C00D H00D 120.3 . . ?
C00D C00E H00E 119.4 . . ?
C00D C00E C00S 121.2(3) . . ?
C00S C00E H00E 119.4 . . ?
C00K C00F C00W 122.3(3) . . ?
C00Q C00F C00K 118.3(3) . . ?
C00Q C00F C00W 119.4(3) . . ?
C00A C00G C00T 117.5(3) . . ?
C00A C00G C00Y 120.3(3) . . ?
C00T C00G C00Y 122.2(3) . . ?
C00R C00H H00H 119.8 . . ?
C00R C00H C00T 120.4(3) . . ?
C00T C00H H00H 119.8 . . ?
N1 C00I N4 119.7(3) . . ?
N1 C00I N3 127.6(3) . . ?
N3 C00I N4 112.7(2) . . ?
C00B C00J C00C 118.1(3) . . ?
C00B C00J C015 120.3(3) . . ?
C00C C00J C015 121.6(3) . . ?
C00F C00K N5 120.4(3) . . ?
C00F C00K C00S 121.4(3) . . ?
C00S C00K N5 118.2(3) . . ?
C00A C00L C00R 117.7(3) . . ?
C00A C00L C01A 119.4(3) . . ?
C00R C00L C01A 122.9(3) . . ?
C00O C00M N1 119.0(3) . . ?
C014 C00M N1 119.7(3) . . ?
C014 C00M C00O 121.1(3) . . ?
H00A C00N H00B 107.8 . . ?
C00S C00N H00A 109.0 . . ?
C00S C00N H00B 109.0 . . ?
C00S C00N C01B 113.1(3) . . ?
C01B C00N H00A 109.0 . . ?
C01B C00N H00B 109.0 . . ?
C00M C00O C018 120.4(3) . . ?
C00P C00O C00M 118.3(3) . . ?
C00P C00O C018 121.4(3) . . ?
C00O C00P H00P 119.5 . . ?
C00V C00P C00O 121.1(4) . . ?
C00V C00P H00P 119.5 . . ?
C00D C00Q H00Q 119.3 . . ?
C00F C00Q C00D 121.3(3) . . ?
C00F C00Q H00Q 119.3 . . ?
C00H C00R C00L 120.9(3) . . ?
C00H C00R H00R 119.5 . . ?
C00L C00R H00R 119.5 . . ?
C00E C00S C00K 118.4(3) . . ?
C00E C00S C00N 119.8(3) . . ?
C00K C00S C00N 121.8(3) . . ?
C00G C00T H00T 119.6 . . ?
C00H C00T C00G 120.8(3) . . ?
C00H C00T H00T 119.6 . . ?
C011 C00U H00U 119.2 . . ?
C013 C00U H00U 119.2 . . ?
C013 C00U C011 121.6(3) . . ?
C00P C00V H00V 119.9 . . ?
C00Z C00V C00P 120.3(3) . . ?
C00Z C00V H00V 119.9 . . ?
C00F C00W H00F 108.9 . . ?
C00F C00W H00G 108.9 . . ?
H00F C00W H00G 107.7 . . ?
C01H C00W C00F 113.2(3) . . ?
C01H C00W H00F 108.9 . . ?
C01H C00W H00G 108.9 . . ?
C00B C00X C01J 119.9(3) . . ?
C01E C00X C00B 118.6(3) . . ?
C01E C00X C01J 121.5(4) . . ?
C00G C00Y H00I 108.2 . . ?
C00G C00Y H00J 108.2 . . ?
C00G C00Y C019 116.3(3) . . ?
H00I C00Y H00J 107.4 . . ?
C019 C00Y H00I 108.2 . . ?
C019 C00Y H00J 108.2 . . ?
C00V C00Z H00Z 119.3 . . ?
C00V C00Z C014 121.4(4) . . ?
C014 C00Z H00Z 119.3 . . ?
C003 C010 H010 116.2 . . ?
C012 C010 C003 127.6(3) . . ?
C012 C010 H010 116.2 . . ?
C003 C011 H011 117.5 . . ?
C00U C011 C003 124.9(3) . . ?
C00U C011 H011 117.5 . . ?
C010 C012 H012 119.2 . . ?
C010 C012 C013 121.6(3) . . ?
C013 C012 H012 119.2 . . ?
C00U C013 C012 117.3(3) . . ?
C00U C013 C01C 121.8(3) . . ?
C012 C013 C01C 120.9(3) . . ?
C00M C014 C00Z 117.9(3) . . ?
C00M C014 C017 121.1(3) . . ?
C00Z C014 C017 121.0(3) . . ?
C00J C015 H01A 108.3 . . ?
C00J C015 H01B 108.3 . . ?
H01A C015 H01B 107.4 . . ?
C01D C015 C00J 116.0(3) . . ?
C01D C015 H01A 108.3 . . ?
C01D C015 H01B 108.3 . . ?
C00C C016 H016 119.9 . . ?
C00C C016 C01E 120.3(3) . . ?
C01E C016 H016 119.9 . . ?
C014 C017 H01C 108.6 . . ?
C014 C017 H01D 108.6 . . ?
H01C C017 H01D 107.6 . . ?
C01G C017 C014 114.6(3) . . ?
C01G C017 H01C 108.6 . . ?
C01G C017 H01D 108.6 . . ?
C00O C018 H01E 108.0 . . ?
C00O C018 H01F 108.0 . . ?
H01E C018 H01F 107.3 . . ?
C01I C018 C00O 117.1(3) . . ?
C01I C018 H01E 108.0 . . ?
C01I C018 H01F 108.0 . . ?
C00Y C019 H01G 109.5 . . ?
C00Y C019 H01H 109.5 . . ?
C00Y C019 H01I 109.5 . . ?
H01G C019 H01H 109.5 . . ?
H01G C019 H01I 109.5 . . ?
H01H C019 H01I 109.5 . . ?
C00L C01A H01J 108.2 . . ?
C00L C01A H01K 108.2 . . ?
H01J C01A H01K 107.3 . . ?
C01F C01A C00L 116.5(4) . . ?
C01F C01A H01J 108.2 . . ?
C01F C01A H01K 108.2 . . ?
C00N C01B H01L 109.5 . . ?
C00N C01B H01M 109.5 . . ?
C00N C01B H01N 109.5 . . ?
H01L C01B H01M 109.5 . . ?
H01L C01B H01N 109.5 . . ?
H01M C01B H01N 109.5 . . ?
C013 C01C H01O 109.5 . . ?
C013 C01C H01P 109.5 . . ?
C013 C01C H01Q 109.5 . . ?
H01O C01C H01P 109.5 . . ?
H01O C01C H01Q 109.5 . . ?
H01P C01C H01Q 109.5 . . ?
C015 C01D H01R 109.5 . . ?
C015 C01D H01S 109.5 . . ?
C015 C01D H01T 109.5 . . ?
H01R C01D H01S 109.5 . . ?
H01R C01D H01T 109.5 . . ?
H01S C01D H01T 109.5 . . ?
C00X C01E H01U 119.5 . . ?
C016 C01E C00X 120.9(4) . . ?
C016 C01E H01U 119.5 . . ?
C01A C01F H01V 109.5 . . ?
C01A C01F H01W 109.5 . . ?
C01A C01F H01X 109.5 . . ?
H01V C01F H01W 109.5 . . ?
H01V C01F H01X 109.5 . . ?
H01W C01F H01X 109.5 . . ?
C017 C01G H01Y 109.5 . . ?
C017 C01G H 109.5 . . ?
C017 C01G HA 109.5 . . ?
H01Y C01G H 109.5 . . ?
H01Y C01G HA 109.5 . . ?
H C01G HA 109.5 . . ?
C00W C01H H01Z 109.5 . . ?
C00W C01H HB 109.5 . . ?
C00W C01H HC 109.5 . . ?
H01Z C01H HB 109.5 . . ?
H01Z C01H HC 109.5 . . ?
HB C01H HC 109.5 . . ?
C018 C01I H01 109.5 . . ?
C018 C01I HD 109.5 . . ?
C018 C01I HE 109.5 . . ?
H01 C01I HD 109.5 . . ?
H01 C01I HE 109.5 . . ?
HD C01I HE 109.5 . . ?
C00X C01J H0AA 107.3 . . ?
C00X C01J HF 107.3 . . ?
H0AA C01J HF 106.9 . . ?
C01K C01J C00X 120.1(4) . . ?
C01K C01J H0AA 107.3 . . ?
C01K C01J HF 107.3 . . ?
C01J C01K H1AA 109.5 . . ?
C01J C01K HG 109.5 . . ?
C01J C01K HH 109.5 . . ?
H1AA C01K HG 109.5 . . ?
H1AA C01K HH 109.5 . . ?
HG C01K HH 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 1.568
_oxdiff_exptl_absorpt_empirical_full_min 0.530
