# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

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

data_sn_rks_c9_66
_database_code_depnum_ccdc_archive 'CCDC 2179810'
loop_
_audit_author_name
_audit_author_address
'Rajata Kumar Sahoo'
;NISER, Bhubaneswar
India
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;
_audit_creation_date             2022-06-05
_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         'C42 H54 N5 Zn'
_chemical_formula_sum            'C42 H54 N5 Zn'
_chemical_formula_weight         694.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C368 H424 N40 Zn8 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.0369(4)
_cell_length_b                   16.9127(4)
_cell_length_c                   27.6720(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.820(2)
_cell_angle_gamma                90
_cell_volume                     8160.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21759
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.5500
_cell_measurement_theta_min      3.5600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            34530
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         3.320
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  -9.00   0.50   28.44    --   -5.01 -31.00  23.00  128
  2  ω     -8.00  61.00   0.50   28.44    --   -5.01  31.00-176.00  138
  3  ω    -37.00  10.00   0.50   28.44    --   -5.01 -77.00 -30.00   94
  4  ω    -27.00  16.00   0.50   28.44    --   -5.01  77.00 120.00   86
  5  ω    -29.00  18.00   0.50   28.44    --   -5.01 -77.00-180.00   94
  6  ω     12.00  56.00   0.50   28.44    --   -5.01  37.00 -60.00   88
;
_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      -0.0397971000
_diffrn_orient_matrix_UB_12      -0.0040488000
_diffrn_orient_matrix_UB_13      -0.0020073000
_diffrn_orient_matrix_UB_21      -0.0082941000
_diffrn_orient_matrix_UB_22      0.0163156000
_diffrn_orient_matrix_UB_23      -0.0244252000
_diffrn_orient_matrix_UB_31      0.0006495000
_diffrn_orient_matrix_UB_32      -0.0384222000
_diffrn_orient_matrix_UB_33      -0.0101572000
_diffrn_oxdiff_digest_frames     
;
018e52019eeb9ee9d13258e72e9726eeb100025b01e
;
_diffrn_oxdiff_digest_hkl        
;
0126e611a0ceba7070d56e84e34f213893d7ec
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6703
_reflns_number_total             7460
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.67
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         7460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+9.1014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0807
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B), C35(H35A,H35B), C27(H27A,
 H27B), C37(H37A,H37B), C47(H47A,H47B), C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N5(H5), C18(H18), C19(H19), C17(H17), C6(H6), C4(H4A), C33(H33),
 C31(H31), C5(H5A), C32(H32), C43(H43), C41(H41), C42(H42)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C22(H22A,H22B,H22C), C38(H38A,H38B,H38C), C24(H24A,H24B,
 H24C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C48(H48A,H48B,H48C), C46(H46A,
 H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.49902(2) 0.73500(2) 0.29333(2) 0.01459(7) Uani 1 1 d . . . . .
N1 N 0.52528(7) 0.65608(7) 0.34903(5) 0.0151(3) Uani 1 1 d . . . . .
N2 N 0.46818(7) 0.81452(7) 0.33821(5) 0.0159(3) Uani 1 1 d . . . . .
N4 N 0.50980(8) 0.60304(8) 0.42377(5) 0.0180(3) Uani 1 1 d . . . . .
H4 H 0.5276 0.5592 0.4156 0.022 Uiso 1 1 calc R . . . .
N5 N 0.46963(8) 0.86673(8) 0.41670(5) 0.0216(3) Uani 1 1 d . . . . .
H5 H 0.4528 0.9100 0.4015 0.026 Uiso 1 1 calc R . . . .
N3 N 0.49123(8) 0.73485(8) 0.41213(5) 0.0174(3) Uani 1 1 d . . . . .
C15 C 0.55483(9) 0.57968(9) 0.34104(5) 0.0154(3) Uani 1 1 d . . . . .
C16 C 0.50530(9) 0.51934(9) 0.31723(6) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.44130(9) 0.89149(9) 0.31998(6) 0.0173(3) Uani 1 1 d . . . . .
C20 C 0.63438(9) 0.56693(9) 0.35801(6) 0.0181(3) Uani 1 1 d . . . . .
C18 C 0.61513(10) 0.43287(10) 0.32738(6) 0.0222(4) Uani 1 1 d . . . . .
H18 H 0.6353 0.3836 0.3229 0.027 Uiso 1 1 calc R . . . .
C21 C 0.41979(9) 0.53311(10) 0.29877(6) 0.0213(3) Uani 1 1 d . . . . .
H21A H 0.4088 0.5534 0.2649 0.026 Uiso 1 1 calc R . . . .
H21B H 0.4051 0.5735 0.3194 0.026 Uiso 1 1 calc R . . . .
C3 C 0.49345(10) 0.95051(10) 0.31511(6) 0.0215(3) Uani 1 1 d . . . . .
C7 C 0.36217(10) 0.90649(10) 0.30888(6) 0.0218(3) Uani 1 1 d . . . . .
C23 C 0.68865(9) 0.63204(10) 0.38158(6) 0.0236(4) Uani 1 1 d . . . . .
H23A H 0.7338 0.6092 0.4042 0.028 Uiso 1 1 calc R . . . .
H23B H 0.6639 0.6662 0.4009 0.028 Uiso 1 1 calc R . . . .
C39 C 0.48666(10) 0.86768(10) 0.47026(6) 0.0242(4) Uani 1 1 d . . . . .
C9 C 0.47762(9) 0.80310(9) 0.38733(6) 0.0162(3) Uani 1 1 d . . . . .
C19 C 0.66332(9) 0.49289(10) 0.35047(6) 0.0215(3) Uani 1 1 d . . . . .
H19 H 0.7158 0.4837 0.3611 0.026 Uiso 1 1 calc R . . . .
C17 C 0.53713(10) 0.44582(9) 0.31100(6) 0.0203(3) Uani 1 1 d . . . . .
H17 H 0.5052 0.4050 0.2956 0.024 Uiso 1 1 calc R . . . .
C29 C 0.48396(10) 0.60431(9) 0.46876(6) 0.0196(3) Uani 1 1 d . . . . .
C11 C 0.50808(8) 0.66677(9) 0.39292(5) 0.0146(3) Uani 1 1 d . . . . .
C25 C 0.57785(10) 0.93208(11) 0.32557(7) 0.0289(4) Uani 1 1 d . . . . .
H25A H 0.5876 0.9090 0.2957 0.035 Uiso 1 1 calc R . . . .
H25B H 0.5902 0.8923 0.3517 0.035 Uiso 1 1 calc R . . . .
C34 C 0.53268(10) 0.63280(10) 0.51282(6) 0.0232(4) Uani 1 1 d . . . . .
C40 C 0.43498(11) 0.83434(11) 0.49463(6) 0.0284(4) Uani 1 1 d . . . . .
C6 C 0.33581(11) 0.98209(11) 0.29384(6) 0.0284(4) Uani 1 1 d . . . . .
H6 H 0.2836 0.9929 0.2865 0.034 Uiso 1 1 calc R . . . .
C35 C 0.35780(10) 0.54476(11) 0.41924(7) 0.0278(4) Uani 1 1 d . . . . .
H35A H 0.3219 0.5071 0.4270 0.033 Uiso 1 1 calc R . . . .
H35B H 0.3872 0.5176 0.3994 0.033 Uiso 1 1 calc R . . . .
C30 C 0.41157(10) 0.57262(10) 0.46731(6) 0.0238(4) Uani 1 1 d . . . . .
C4 C 0.46400(12) 1.02584(10) 0.29983(6) 0.0295(4) Uani 1 1 d . . . . .
H4A H 0.4974 1.0662 0.2965 0.035 Uiso 1 1 calc R . . . .
C27 C 0.30640(10) 0.84172(11) 0.31255(7) 0.0289(4) Uani 1 1 d . . . . .
H27A H 0.2587 0.8653 0.3155 0.035 Uiso 1 1 calc R . . . .
H27B H 0.3273 0.8109 0.3425 0.035 Uiso 1 1 calc R . . . .
C36 C 0.31303(10) 0.61230(11) 0.38844(7) 0.0312(4) Uani 1 1 d . . . . .
H36A H 0.2819 0.5918 0.3575 0.047 Uiso 1 1 calc GR . . . .
H36B H 0.3482 0.6507 0.3816 0.047 Uiso 1 1 calc GR . . . .
H36C H 0.2808 0.6369 0.4068 0.047 Uiso 1 1 calc GR . . . .
C44 C 0.55248(11) 0.90787(10) 0.49661(7) 0.0301(4) Uani 1 1 d . . . . .
C33 C 0.50647(12) 0.62964(11) 0.55627(6) 0.0309(4) Uani 1 1 d . . . . .
H33 H 0.5374 0.6490 0.5861 0.037 Uiso 1 1 calc R . . . .
C37 C 0.61032(10) 0.66501(11) 0.51248(6) 0.0289(4) Uani 1 1 d . . . . .
H37A H 0.6033 0.7058 0.4871 0.035 Uiso 1 1 calc R . . . .
H37B H 0.6398 0.6228 0.5026 0.035 Uiso 1 1 calc R . . . .
C31 C 0.38859(11) 0.56982(11) 0.51167(7) 0.0310(4) Uani 1 1 d . . . . .
H31 H 0.3410 0.5485 0.5117 0.037 Uiso 1 1 calc R . . . .
C22 C 0.37028(10) 0.45968(11) 0.29916(7) 0.0271(4) Uani 1 1 d . . . . .
H22A H 0.3768 0.4234 0.2739 0.041 Uiso 1 1 calc GR . . . .
H22B H 0.3174 0.4750 0.2925 0.041 Uiso 1 1 calc GR . . . .
H22C H 0.3857 0.4346 0.3313 0.041 Uiso 1 1 calc GR . . . .
C5 C 0.38647(12) 1.04116(11) 0.28971(7) 0.0323(4) Uani 1 1 d . . . . .
H5A H 0.3682 1.0917 0.2800 0.039 Uiso 1 1 calc R . . . .
C32 C 0.43563(12) 0.59832(11) 0.55561(7) 0.0337(5) Uani 1 1 d . . . . .
H32 H 0.4195 0.5964 0.5849 0.040 Uiso 1 1 calc R . . . .
C38 C 0.65747(12) 0.69962(13) 0.56155(7) 0.0391(5) Uani 1 1 d . . . . .
H38A H 0.7052 0.7192 0.5571 0.059 Uiso 1 1 calc GR . . . .
H38B H 0.6673 0.6593 0.5868 0.059 Uiso 1 1 calc GR . . . .
H38C H 0.6296 0.7422 0.5717 0.059 Uiso 1 1 calc GR . . . .
C24 C 0.71277(12) 0.68085(13) 0.34163(8) 0.0397(5) Uani 1 1 d . . . . .
H24A H 0.6681 0.7035 0.3193 0.060 Uiso 1 1 calc GR . . . .
H24B H 0.7385 0.6473 0.3231 0.060 Uiso 1 1 calc GR . . . .
H24C H 0.7468 0.7223 0.3574 0.060 Uiso 1 1 calc GR . . . .
C43 C 0.56551(13) 0.91442(12) 0.54845(7) 0.0409(5) Uani 1 1 d . . . . .
H43 H 0.6086 0.9415 0.5665 0.049 Uiso 1 1 calc R . . . .
C47 C 0.60939(12) 0.94203(12) 0.47104(8) 0.0369(5) Uani 1 1 d . . . . .
H47A H 0.6374 0.9844 0.4914 0.044 Uiso 1 1 calc R . . . .
H47B H 0.5820 0.9645 0.4392 0.044 Uiso 1 1 calc R . . . .
C45 C 0.36199(11) 0.79465(12) 0.46694(7) 0.0338(4) Uani 1 1 d . . . . .
H45A H 0.3693 0.7720 0.4363 0.041 Uiso 1 1 calc R . . . .
H45B H 0.3507 0.7517 0.4872 0.041 Uiso 1 1 calc R . . . .
C28 C 0.28982(12) 0.78678(14) 0.26720(9) 0.0438(5) Uani 1 1 d . . . . .
H28A H 0.2665 0.8164 0.2376 0.066 Uiso 1 1 calc GR . . . .
H28B H 0.2556 0.7456 0.2717 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.3369 0.7639 0.2638 0.066 Uiso 1 1 calc GR . . . .
C26 C 0.63207(12) 1.00205(13) 0.34148(8) 0.0424(5) Uani 1 1 d . . . . .
H26A H 0.6247 1.0393 0.3145 0.064 Uiso 1 1 calc GR . . . .
H26B H 0.6841 0.9837 0.3498 0.064 Uiso 1 1 calc GR . . . .
H26C H 0.6215 1.0272 0.3701 0.064 Uiso 1 1 calc GR . . . .
C41 C 0.45191(13) 0.84162(13) 0.54659(7) 0.0394(5) Uani 1 1 d . . . . .
H41 H 0.4192 0.8189 0.5637 0.047 Uiso 1 1 calc R . . . .
C42 C 0.51627(14) 0.88182(13) 0.57311(7) 0.0441(6) Uani 1 1 d . . . . .
H42 H 0.5260 0.8867 0.6076 0.053 Uiso 1 1 calc R . . . .
C48 C 0.66639(12) 0.88004(13) 0.46211(8) 0.0408(5) Uani 1 1 d . . . . .
H48A H 0.6391 0.8388 0.4411 0.061 Uiso 1 1 calc GR . . . .
H48B H 0.6939 0.8579 0.4935 0.061 Uiso 1 1 calc GR . . . .
H48C H 0.7019 0.9045 0.4461 0.061 Uiso 1 1 calc GR . . . .
C46 C 0.29475(16) 0.85000(19) 0.45431(13) 0.0786(10) Uani 1 1 d . . . . .
H46A H 0.2505 0.8223 0.4351 0.118 Uiso 1 1 calc GR . . . .
H46B H 0.3061 0.8935 0.4351 0.118 Uiso 1 1 calc GR . . . .
H46C H 0.2847 0.8695 0.4846 0.118 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 2.4072(3) 2_655 ?
Zn1 N1 2.0021(12) . ?
Zn1 N2 2.0035(13) . ?
N1 C15 1.4362(19) . ?
N1 C11 1.340(2) . ?
N2 C2 1.435(2) . ?
N2 C9 1.340(2) . ?
N4 H4 0.8600 . ?
N4 C29 1.437(2) . ?
N4 C11 1.370(2) . ?
N5 H5 0.8600 . ?
N5 C39 1.435(2) . ?
N5 C9 1.378(2) . ?
N3 C9 1.333(2) . ?
N3 C11 1.335(2) . ?
C15 C16 1.405(2) . ?
C15 C20 1.408(2) . ?
C16 C21 1.514(2) . ?
C16 C17 1.399(2) . ?
C2 C3 1.402(2) . ?
C2 C7 1.404(2) . ?
C20 C23 1.506(2) . ?
C20 C19 1.393(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(2) . ?
C18 C17 1.381(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.531(2) . ?
C3 C25 1.508(2) . ?
C3 C4 1.403(2) . ?
C7 C6 1.390(2) . ?
C7 C27 1.508(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.530(3) . ?
C39 C40 1.401(3) . ?
C39 C44 1.400(3) . ?
C19 H19 0.9300 . ?
C17 H17 0.9300 . ?
C29 C34 1.394(2) . ?
C29 C30 1.403(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.527(3) . ?
C34 C33 1.401(2) . ?
C34 C37 1.505(3) . ?
C40 C45 1.502(3) . ?
C40 C41 1.397(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.378(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C30 1.507(3) . ?
C35 C36 1.527(3) . ?
C30 C31 1.393(2) . ?
C4 H4A 0.9300 . ?
C4 C5 1.379(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.528(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C44 C43 1.397(3) . ?
C44 C47 1.503(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.379(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.523(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C5 H5A 0.9300 . ?
C32 H32 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C42 1.367(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.532(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.501(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C41 H41 0.9300 . ?
C41 C42 1.383(3) . ?
C42 H42 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 Zn1 134.92(4) . 2_655 ?
N1 Zn1 N2 91.08(5) . . ?
N2 Zn1 Zn1 134.00(4) . 2_655 ?
C15 N1 Zn1 120.35(9) . . ?
C11 N1 Zn1 122.93(10) . . ?
C11 N1 C15 116.22(12) . . ?
C2 N2 Zn1 120.90(10) . . ?
C9 N2 Zn1 123.28(10) . . ?
C9 N2 C2 115.53(12) . . ?
C29 N4 H4 117.7 . . ?
C11 N4 H4 117.7 . . ?
C11 N4 C29 124.57(13) . . ?
C39 N5 H5 116.9 . . ?
C9 N5 H5 116.9 . . ?
C9 N5 C39 126.22(13) . . ?
C9 N3 C11 124.90(13) . . ?
C16 C15 N1 120.62(14) . . ?
C16 C15 C20 121.13(14) . . ?
C20 C15 N1 118.25(14) . . ?
C15 C16 C21 121.16(14) . . ?
C17 C16 C15 118.16(14) . . ?
C17 C16 C21 120.68(14) . . ?
C3 C2 N2 120.34(14) . . ?
C3 C2 C7 121.34(15) . . ?
C7 C2 N2 118.29(14) . . ?
C15 C20 C23 121.77(14) . . ?
C19 C20 C15 118.48(15) . . ?
C19 C20 C23 119.68(15) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.18(15) . . ?
C16 C21 H21A 108.6 . . ?
C16 C21 H21B 108.6 . . ?
C16 C21 C22 114.74(14) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C2 C3 C25 120.26(15) . . ?
C2 C3 C4 117.64(16) . . ?
C4 C3 C25 122.10(16) . . ?
C2 C7 C27 120.82(15) . . ?
C6 C7 C2 118.84(16) . . ?
C6 C7 C27 120.34(16) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 C24 110.79(14) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C40 C39 N5 119.98(16) . . ?
C44 C39 N5 118.19(16) . . ?
C44 C39 C40 121.64(16) . . ?
N2 C9 N5 118.71(14) . . ?
N3 C9 N2 127.29(14) . . ?
N3 C9 N5 113.93(13) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 120.95(15) . . ?
C18 C19 H19 119.5 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.09(15) . . ?
C18 C17 H17 119.5 . . ?
C34 C29 N4 119.44(15) . . ?
C34 C29 C30 122.08(15) . . ?
C30 C29 N4 118.39(15) . . ?
N1 C11 N4 119.00(13) . . ?
N3 C11 N1 127.30(14) . . ?
N3 C11 N4 113.66(13) . . ?
C3 C25 H25A 108.3 . . ?
C3 C25 H25B 108.3 . . ?
C3 C25 C26 115.85(17) . . ?
H25A C25 H25B 107.4 . . ?
C26 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
C29 C34 C33 117.51(17) . . ?
C29 C34 C37 119.94(15) . . ?
C33 C34 C37 122.55(16) . . ?
C39 C40 C45 122.60(16) . . ?
C41 C40 C39 117.56(19) . . ?
C41 C40 C45 119.79(18) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.54(17) . . ?
C5 C6 H6 119.7 . . ?
H35A C35 H35B 107.8 . . ?
C30 C35 H35A 109.0 . . ?
C30 C35 H35B 109.0 . . ?
C30 C35 C36 112.82(15) . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C29 C30 C35 121.92(15) . . ?
C31 C30 C29 118.19(17) . . ?
C31 C30 C35 119.85(17) . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 C3 121.19(17) . . ?
C5 C4 H4A 119.4 . . ?
C7 C27 H27A 109.1 . . ?
C7 C27 H27B 109.1 . . ?
C7 C27 C28 112.35(16) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C44 C47 122.11(16) . . ?
C43 C44 C39 118.08(19) . . ?
C43 C44 C47 119.80(19) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 C34 121.22(17) . . ?
C32 C33 H33 119.4 . . ?
C34 C37 H37A 108.2 . . ?
C34 C37 H37B 108.2 . . ?
C34 C37 C38 116.23(16) . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 H37A 108.2 . . ?
C38 C37 H37B 108.2 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.67(18) . . ?
C32 C31 H31 119.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C5 C4 120.44(16) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C33 C32 C31 120.32(16) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C44 C43 H43 119.3 . . ?
C42 C43 C44 121.4(2) . . ?
C42 C43 H43 119.3 . . ?
C44 C47 H47A 109.1 . . ?
C44 C47 H47B 109.1 . . ?
C44 C47 C48 112.34(17) . . ?
H47A C47 H47B 107.9 . . ?
C48 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C40 C45 H45A 109.0 . . ?
C40 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 C40 113.00(19) . . ?
C46 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.5(2) . . ?
C42 C41 H41 119.3 . . ?
C43 C42 C41 119.85(18) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
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 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C15 C16 -79.84(16) . . . . ?
Zn1 N1 C15 C20 100.61(14) . . . . ?
Zn1 N1 C11 N4 163.43(11) . . . . ?
Zn1 N1 C11 N3 -19.1(2) . . . . ?
Zn1 N2 C2 C3 -79.06(16) . . . . ?
Zn1 N2 C2 C7 103.01(15) . . . . ?
Zn1 N2 C9 N5 166.73(11) . . . . ?
Zn1 N2 C9 N3 -16.3(2) . . . . ?
N1 C15 C16 C21 0.7(2) . . . . ?
N1 C15 C16 C17 -179.21(13) . . . . ?
N1 C15 C20 C23 -3.2(2) . . . . ?
N1 C15 C20 C19 179.84(13) . . . . ?
N2 C2 C3 C25 4.2(2) . . . . ?
N2 C2 C3 C4 -176.41(14) . . . . ?
N2 C2 C7 C6 176.49(14) . . . . ?
N2 C2 C7 C27 -4.2(2) . . . . ?
N4 C29 C34 C33 -177.18(14) . . . . ?
N4 C29 C34 C37 2.5(2) . . . . ?
N4 C29 C30 C35 -5.9(2) . . . . ?
N4 C29 C30 C31 176.37(14) . . . . ?
N5 C39 C40 C45 1.8(2) . . . . ?
N5 C39 C40 C41 -175.77(15) . . . . ?
N5 C39 C44 C43 174.71(15) . . . . ?
N5 C39 C44 C47 -6.6(2) . . . . ?
C15 N1 C11 N4 -8.5(2) . . . . ?
C15 N1 C11 N3 168.96(15) . . . . ?
C15 C16 C21 C22 -149.77(15) . . . . ?
C15 C16 C17 C18 -0.5(2) . . . . ?
C15 C20 C23 C24 -85.93(19) . . . . ?
C15 C20 C19 C18 -0.7(2) . . . . ?
C16 C15 C20 C23 177.28(14) . . . . ?
C16 C15 C20 C19 0.3(2) . . . . ?
C2 N2 C9 N5 -7.2(2) . . . . ?
C2 N2 C9 N3 169.73(15) . . . . ?
C2 C3 C25 C26 -154.37(16) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C2 C7 C6 C5 0.3(2) . . . . ?
C2 C7 C27 C28 -79.1(2) . . . . ?
C20 C15 C16 C21 -179.73(14) . . . . ?
C20 C15 C16 C17 0.3(2) . . . . ?
C21 C16 C17 C18 179.51(14) . . . . ?
C3 C2 C7 C6 -1.4(2) . . . . ?
C3 C2 C7 C27 177.84(15) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C7 C2 C3 C25 -177.89(15) . . . . ?
C7 C2 C3 C4 1.5(2) . . . . ?
C7 C6 C5 C4 0.8(3) . . . . ?
C23 C20 C19 C18 -177.77(14) . . . . ?
C39 N5 C9 N2 -171.92(15) . . . . ?
C39 N5 C9 N3 10.7(2) . . . . ?
C39 C40 C45 C46 -91.8(2) . . . . ?
C39 C40 C41 C42 1.5(3) . . . . ?
C39 C44 C43 C42 0.9(3) . . . . ?
C39 C44 C47 C48 -82.4(2) . . . . ?
C9 N2 C2 C3 95.02(17) . . . . ?
C9 N2 C2 C7 -82.91(18) . . . . ?
C9 N5 C39 C40 -78.2(2) . . . . ?
C9 N5 C39 C44 106.71(19) . . . . ?
C9 N3 C11 N1 10.4(3) . . . . ?
C9 N3 C11 N4 -172.00(14) . . . . ?
C19 C20 C23 C24 91.02(19) . . . . ?
C19 C18 C17 C16 0.1(2) . . . . ?
C17 C16 C21 C22 30.2(2) . . . . ?
C17 C18 C19 C20 0.5(2) . . . . ?
C29 N4 C11 N1 -172.22(14) . . . . ?
C29 N4 C11 N3 10.0(2) . . . . ?
C29 C34 C33 C32 1.0(2) . . . . ?
C29 C34 C37 C38 176.22(16) . . . . ?
C29 C30 C31 C32 0.7(3) . . . . ?
C11 N1 C15 C16 92.32(17) . . . . ?
C11 N1 C15 C20 -87.23(17) . . . . ?
C11 N4 C29 C34 -82.2(2) . . . . ?
C11 N4 C29 C30 101.18(18) . . . . ?
C11 N3 C9 N2 9.5(3) . . . . ?
C11 N3 C9 N5 -173.42(14) . . . . ?
C25 C3 C4 C5 178.99(16) . . . . ?
C34 C29 C30 C35 177.60(15) . . . . ?
C34 C29 C30 C31 -0.1(2) . . . . ?
C34 C33 C32 C31 -0.5(3) . . . . ?
C40 C39 C44 C43 -0.3(3) . . . . ?
C40 C39 C44 C47 178.37(16) . . . . ?
C40 C41 C42 C43 -1.0(3) . . . . ?
C6 C7 C27 C28 100.17(19) . . . . ?
C35 C30 C31 C32 -177.08(16) . . . . ?
C30 C29 C34 C33 -0.7(2) . . . . ?
C30 C29 C34 C37 179.01(15) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
C4 C3 C25 C26 26.3(2) . . . . ?
C27 C7 C6 C5 -179.01(16) . . . . ?
C36 C35 C30 C29 -81.2(2) . . . . ?
C36 C35 C30 C31 96.47(19) . . . . ?
C44 C39 C40 C45 176.76(16) . . . . ?
C44 C39 C40 C41 -0.9(3) . . . . ?
C44 C43 C42 C41 -0.2(3) . . . . ?
C33 C34 C37 C38 -4.1(2) . . . . ?
C37 C34 C33 C32 -178.68(16) . . . . ?
C43 C44 C47 C48 96.2(2) . . . . ?
C47 C44 C43 C42 -177.84(18) . . . . ?
C45 C40 C41 C42 -176.18(18) . . . . ?
C41 C40 C45 C46 85.8(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 1.748
_oxdiff_exptl_absorpt_empirical_full_min 0.404
####################################################################### 
# 
# 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_rks_c9_71
_database_code_depnum_ccdc_archive 'CCDC 2179805'
loop_
_audit_author_name
_audit_author_address
'Rajata Kumar Sahoo'
;NISER, Bhubaneswar
India
;
_audit_update_record             
;
2022-07-29 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;
_audit_creation_date             2022-07-29
_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         'C102 H122 N10 Zn2'
_chemical_formula_sum            'C102 H122 N10 Zn2'
_chemical_formula_weight         1618.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C102 H120 N10 Zn2 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.89300(10)
_cell_length_b                   12.9295(2)
_cell_length_c                   14.8009(2)
_cell_angle_alpha                77.6300(10)
_cell_angle_beta                 71.4150(10)
_cell_angle_gamma                71.6870(10)
_cell_volume                     2202.29(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    26167
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.8960
_cell_measurement_theta_min      3.4820
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38471
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.346
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  71.00   0.50   17.93    --    4.39  36.00 105.00  140
  2  ω    -62.00   8.00   0.50   17.93    --    4.39 -36.00 -51.00  140
  3  ω    -72.00  -2.00   0.50   17.93    --   -5.01 -36.00 -51.00  140
  4  ω     -8.00  45.00   0.50   17.93    --   -5.01  36.00 105.00  106
  5  ω      2.00  68.00   0.50   17.93    --    4.39  37.00-120.00  132
  6  ω    -41.00  18.00   0.50   17.93    --   -5.01 -77.00  90.00  118
  7  ω    -41.00   2.00   0.50   17.93    --   -5.01 -77.00   0.00   86
  8  ω    -42.00  16.00   0.50   17.93    --   -5.01 -77.00-120.00  116
  9  ω      1.00  59.00   0.50   17.93    --   -5.01  19.00 -30.00  116
 10  ω    -33.00  -6.00   0.50   17.93    --   -5.01 -57.00 -60.00   54
 11  ω    -10.00  31.00   0.50   17.93    --   -5.01 -99.00-180.00   82
;
_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      -0.0515908000
_diffrn_orient_matrix_UB_12      0.0375124000
_diffrn_orient_matrix_UB_13      0.0207901000
_diffrn_orient_matrix_UB_21      0.0309817000
_diffrn_orient_matrix_UB_22      0.0305727000
_diffrn_orient_matrix_UB_23      0.0103179000
_diffrn_orient_matrix_UB_31      0.0017408000
_diffrn_orient_matrix_UB_32      0.0324324000
_diffrn_orient_matrix_UB_33      -0.0453796000
_diffrn_oxdiff_digest_frames     
;
01a8dd2307e9d9446b385163c5233e977100025621e
;
_diffrn_oxdiff_digest_hkl        
;
012ff3d4d10a951afb68e4fe2c06b79cb26c48
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8119
_reflns_number_total             8979
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.67
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8979
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.047
_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)+(0.0499P)²+1.4111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0936
_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. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C49)
3.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C23(H23A,H23B), C21(H21A,H21B), C37(H37A,H37B), C35(H35A,
 H35B), C47(H47A,H47B), C45(H45A,H45B), C25(H25A,H25B)
3.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N4(H4), C19(H19), C17(H17), C5(H5A), C6(H6), C4(H4A), C18(H18),
 C33(H33), C32(H32), C53(H53), C54(H54), C43(H43), C50(H50), C41(H41), C42(H42),
  C31(H31), C51(H51)
3.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C36(H36A,H36B,
 H36C), C57(H57A,H57B,H57C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C38(H38A,
 H38B,H38C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.53744(2) 0.46317(2) 0.40100(2) 0.01450(7) Uani 1 1 d . . . . .
N2 N 0.63288(11) 0.50629(10) 0.27400(9) 0.0134(3) Uani 1 1 d . . . . .
C1 C 0.39114(13) 0.56591(12) 0.46643(11) 0.0141(2) Uani 1 1 d . . . . .
N5 N 0.77034(11) 0.46048(11) 0.13208(10) 0.0159(3) Uani 1 1 d . . . . .
H5 H 0.7728 0.5295 0.1196 0.019 Uiso 1 1 calc R . . . .
N1 N 0.53478(11) 0.32460(11) 0.36760(10) 0.0143(3) Uani 1 1 d . . . . .
N3 N 0.68587(11) 0.32792(11) 0.22258(9) 0.0137(3) Uani 1 1 d . . . . .
N4 N 0.60211(12) 0.18709(11) 0.26824(10) 0.0172(3) Uani 1 1 d . . . . .
H4 H 0.5622 0.1483 0.3144 0.021 Uiso 1 1 calc R . . . .
C0AA C 0.45235(13) 0.26720(13) 0.42658(11) 0.0152(3) Uani 1 1 d . . . . .
C2 C 0.30041(14) 0.62640(14) 0.49464(12) 0.0186(3) Uani 1 1 d . . . . .
C11 C 0.69244(13) 0.43119(13) 0.21423(11) 0.0132(3) Uani 1 1 d . . . . .
C7 C 0.48230(13) 0.17840(13) 0.49501(11) 0.0159(3) Uani 1 1 d . . . . .
C9 C 0.60575(13) 0.28510(12) 0.28811(11) 0.0138(3) Uani 1 1 d . . . . .
C15 C 0.64285(13) 0.61691(13) 0.24113(11) 0.0139(3) Uani 1 1 d . . . . .
C20 C 0.71677(13) 0.65512(13) 0.26963(11) 0.0153(3) Uani 1 1 d . . . . .
C29 C 0.84757(14) 0.38719(13) 0.06541(11) 0.0165(3) Uani 1 1 d . . . . .
C19 C 0.72319(14) 0.76301(14) 0.23661(12) 0.0183(3) Uani 1 1 d . . . . .
H19 H 0.7718 0.7904 0.2562 0.022 Uiso 1 1 calc R . . . .
C34 C 0.96313(14) 0.35477(14) 0.06353(12) 0.0203(3) Uani 1 1 d . . . . .
C27 C 0.59884(14) 0.14188(13) 0.51209(12) 0.0182(3) Uani 1 1 d . . . . .
H27A H 0.6465 0.1881 0.4669 0.022 Uiso 1 1 calc R . . . .
H27B H 0.6351 0.0649 0.4988 0.022 Uiso 1 1 calc R . . . .
C23 C 0.78571(14) 0.58163(14) 0.33637(12) 0.0199(3) Uani 1 1 d . . . . .
H23A H 0.7982 0.5043 0.3280 0.024 Uiso 1 1 calc R . . . .
H23B H 0.7403 0.5913 0.4034 0.024 Uiso 1 1 calc R . . . .
C17 C 0.58811(14) 0.79187(14) 0.14827(12) 0.0206(3) Uani 1 1 d . . . . .
H17 H 0.5452 0.8387 0.1065 0.025 Uiso 1 1 calc R . . . .
C16 C 0.57707(13) 0.68554(13) 0.18034(11) 0.0163(3) Uani 1 1 d . . . . .
C5 C 0.29201(15) 0.15741(14) 0.53917(13) 0.0225(4) Uani 1 1 d . . . . .
H5A H 0.2376 0.1190 0.5769 0.027 Uiso 1 1 calc R . . . .
C30 C 0.80863(14) 0.35385(13) 0.00142(12) 0.0183(3) Uani 1 1 d . . . . .
C39 C 0.65771(14) 0.14301(13) 0.17884(12) 0.0171(3) Uani 1 1 d . . . . .
C6 C 0.40008(15) 0.12413(14) 0.55054(12) 0.0201(3) Uani 1 1 d . . . . .
H6 H 0.4191 0.0633 0.5968 0.024 Uiso 1 1 calc R . . . .
C4 C 0.26234(14) 0.24690(15) 0.47278(13) 0.0226(4) Uani 1 1 d . . . . .
H4A H 0.1872 0.2700 0.4663 0.027 Uiso 1 1 calc R . . . .
C44 C 0.59208(15) 0.14876(13) 0.11755(12) 0.0197(3) Uani 1 1 d . . . . .
C18 C 0.66035(15) 0.83094(14) 0.17595(13) 0.0216(4) Uani 1 1 d . . . . .
H18 H 0.6667 0.9038 0.1534 0.026 Uiso 1 1 calc R . . . .
C40 C 0.77459(15) 0.09066(14) 0.15564(13) 0.0202(3) Uani 1 1 d . . . . .
C21 C 0.49209(14) 0.64886(14) 0.15266(12) 0.0200(3) Uani 1 1 d . . . . .
H21A H 0.5129 0.5676 0.1596 0.024 Uiso 1 1 calc R . . . .
H21B H 0.4950 0.6765 0.0844 0.024 Uiso 1 1 calc R . . . .
C49 C 0.18990(13) 0.70154(12) 0.52100(11) 0.0141(2) Uani 1 1 d . . . . .
C3 C 0.34135(14) 0.30335(14) 0.41545(12) 0.0188(3) Uani 1 1 d . . . . .
C37 C 1.00163(15) 0.39358(16) 0.13382(14) 0.0265(4) Uani 1 1 d . . . . .
H37A H 0.9486 0.3849 0.1984 0.032 Uiso 1 1 calc R . . . .
H37B H 0.9964 0.4729 0.1151 0.032 Uiso 1 1 calc R . . . .
C35 C 0.68614(15) 0.39241(14) -0.00089(12) 0.0206(3) Uani 1 1 d . . . . .
H35A H 0.6367 0.3991 0.0654 0.025 Uiso 1 1 calc R . . . .
H35B H 0.6685 0.3369 -0.0262 0.025 Uiso 1 1 calc R . . . .
C33 C 1.03904(15) 0.28758(15) -0.00450(14) 0.0266(4) Uani 1 1 d . . . . .
H33 H 1.1175 0.2651 -0.0074 0.032 Uiso 1 1 calc R . . . .
C28 C 0.59376(15) 0.15003(15) 0.61496(13) 0.0235(4) Uani 1 1 d . . . . .
H28A H 0.6710 0.1342 0.6208 0.035 Uiso 1 1 calc GR . . . .
H28B H 0.5557 0.0968 0.6595 0.035 Uiso 1 1 calc GR . . . .
H28C H 0.5513 0.2244 0.6306 0.035 Uiso 1 1 calc GR . . . .
C32 C 1.00156(16) 0.25310(15) -0.06811(13) 0.0286(4) Uani 1 1 d . . . . .
H32 H 1.0542 0.2070 -0.1140 0.034 Uiso 1 1 calc R . . . .
C53 C 0.03930(15) 0.81525(15) 0.63244(13) 0.0234(4) Uani 1 1 d . . . . .
H53 H 0.0098 0.8397 0.6940 0.028 Uiso 1 1 calc R . . . .
C47 C 0.46600(16) 0.20310(15) 0.14224(14) 0.0266(4) Uani 1 1 d . . . . .
H47A H 0.4419 0.2265 0.0822 0.032 Uiso 1 1 calc R . . . .
H47B H 0.4508 0.2698 0.1721 0.032 Uiso 1 1 calc R . . . .
C45 C 0.84477(16) 0.08461(16) 0.22209(15) 0.0278(4) Uani 1 1 d . . . . .
H45A H 0.7941 0.0893 0.2882 0.033 Uiso 1 1 calc R . . . .
H45B H 0.8756 0.1496 0.2031 0.033 Uiso 1 1 calc R . . . .
C54 C 0.14522(15) 0.74021(14) 0.61066(13) 0.0222(4) Uani 1 1 d . . . . .
H54 H 0.1875 0.7150 0.6569 0.027 Uiso 1 1 calc R . . . .
C22 C 0.37130(15) 0.69061(17) 0.21498(13) 0.0261(4) Uani 1 1 d . . . . .
H22A H 0.3192 0.6631 0.1966 0.039 Uiso 1 1 calc GR . . . .
H22B H 0.3489 0.7711 0.2056 0.039 Uiso 1 1 calc GR . . . .
H22C H 0.3684 0.6644 0.2827 0.039 Uiso 1 1 calc GR . . . .
C24 C 0.90094(15) 0.60143(16) 0.32231(14) 0.0263(4) Uani 1 1 d . . . . .
H24A H 0.9463 0.5943 0.2557 0.040 Uiso 1 1 calc GR . . . .
H24B H 0.9407 0.5472 0.3658 0.040 Uiso 1 1 calc GR . . . .
H24C H 0.8897 0.6755 0.3364 0.040 Uiso 1 1 calc GR . . . .
C43 C 0.64525(17) 0.10259(14) 0.03188(13) 0.0241(4) Uani 1 1 d . . . . .
H43 H 0.6018 0.1062 -0.0104 0.029 Uiso 1 1 calc R . . . .
C50 C 0.12438(15) 0.73976(15) 0.45503(13) 0.0238(4) Uani 1 1 d . . . . .
H50 H 0.1521 0.7134 0.3943 0.029 Uiso 1 1 calc R . . . .
C41 C 0.82380(15) 0.04605(15) 0.06927(13) 0.0245(4) Uani 1 1 d . . . . .
H41 H 0.9028 0.0109 0.0522 0.029 Uiso 1 1 calc R . . . .
C52 C -0.02466(15) 0.85555(15) 0.56620(14) 0.0246(4) Uani 1 1 d . . . . .
C25 C 0.30942(15) 0.40118(16) 0.34302(14) 0.0271(4) Uani 1 1 d . . . . .
H25A H 0.3494 0.4556 0.3420 0.032 Uiso 1 1 calc R . . . .
H25B H 0.3379 0.3765 0.2786 0.032 Uiso 1 1 calc R . . . .
C42 C 0.76035(17) 0.05168(15) 0.00770(13) 0.0263(4) Uani 1 1 d . . . . .
H42 H 0.7957 0.0207 -0.0509 0.032 Uiso 1 1 calc R . . . .
C31 C 0.88782(16) 0.28563(15) -0.06483(13) 0.0244(4) Uani 1 1 d . . . . .
H31 H 0.8630 0.2611 -0.1084 0.029 Uiso 1 1 calc R . . . .
C36 C 0.66018(16) 0.50291(15) -0.06317(14) 0.0267(4) Uani 1 1 d . . . . .
H36A H 0.7109 0.4974 -0.1283 0.040 Uiso 1 1 calc GR . . . .
H36B H 0.6718 0.5594 -0.0355 0.040 Uiso 1 1 calc GR . . . .
H36C H 0.5812 0.5228 -0.0657 0.040 Uiso 1 1 calc GR . . . .
C57 C -0.13698(16) 0.94048(16) 0.58928(16) 0.0321(4) Uani 1 1 d . . . . .
H57A H -0.1986 0.9061 0.6011 0.048 Uiso 1 1 calc GR . . . .
H57B H -0.1403 0.9990 0.5350 0.048 Uiso 1 1 calc GR . . . .
H57C H -0.1452 0.9716 0.6468 0.048 Uiso 1 1 calc GR . . . .
C51 C 0.01978(15) 0.81548(16) 0.47759(14) 0.0259(4) Uani 1 1 d . . . . .
H51 H -0.0228 0.8408 0.4316 0.031 Uiso 1 1 calc R . . . .
C46 C 0.94256(19) -0.01761(18) 0.22368(17) 0.0381(5) Uani 1 1 d . . . . .
H46A H 0.9981 -0.0190 0.1605 0.057 Uiso 1 1 calc GR . . . .
H46B H 0.9140 -0.0829 0.2391 0.057 Uiso 1 1 calc GR . . . .
H46C H 0.9788 -0.0171 0.2725 0.057 Uiso 1 1 calc GR . . . .
C48 C 0.39513(17) 0.12877(18) 0.21040(17) 0.0369(5) Uani 1 1 d . . . . .
H48A H 0.4101 0.0621 0.1817 0.055 Uiso 1 1 calc GR . . . .
H48B H 0.3144 0.1677 0.2218 0.055 Uiso 1 1 calc GR . . . .
H48C H 0.4153 0.1087 0.2715 0.055 Uiso 1 1 calc GR . . . .
C38 C 1.12186(18) 0.3340(2) 0.14047(19) 0.0459(6) Uani 1 1 d . . . . .
H38A H 1.1761 0.3476 0.0785 0.069 Uiso 1 1 calc GR . . . .
H38B H 1.1291 0.2549 0.1569 0.069 Uiso 1 1 calc GR . . . .
H38C H 1.1378 0.3610 0.1903 0.069 Uiso 1 1 calc GR . . . .
C26 C 0.18579(18) 0.4576(2) 0.35972(18) 0.0443(6) Uani 1 1 d . . . . .
H26A H 0.1749 0.5211 0.3105 0.066 Uiso 1 1 calc GR . . . .
H26B H 0.1559 0.4823 0.4234 0.066 Uiso 1 1 calc GR . . . .
H26C H 0.1455 0.4064 0.3561 0.066 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 3.0400(4) 2_666 ?
Zn1 N2 1.9663(13) . ?
Zn1 C1 2.0181(15) . ?
Zn1 C1 2.3360(16) 2_666 ?
Zn1 N1 1.9709(13) . ?
N2 C11 1.335(2) . ?
N2 C15 1.4409(19) . ?
C1 Zn1 2.3361(16) 2_666 ?
C1 C2 1.187(2) . ?
N5 H5 0.8800 . ?
N5 C11 1.376(2) . ?
N5 C29 1.430(2) . ?
N1 C0AA 1.438(2) . ?
N1 C9 1.327(2) . ?
N3 C11 1.341(2) . ?
N3 C9 1.344(2) . ?
N4 H4 0.8800 . ?
N4 C9 1.379(2) . ?
N4 C39 1.432(2) . ?
C0AA C7 1.402(2) . ?
C0AA C3 1.411(2) . ?
C2 C49 1.437(2) . ?
C7 C27 1.513(2) . ?
C7 C6 1.399(2) . ?
C15 C20 1.404(2) . ?
C15 C16 1.410(2) . ?
C20 C19 1.395(2) . ?
C20 C23 1.515(2) . ?
C29 C34 1.408(2) . ?
C29 C30 1.396(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.383(2) . ?
C34 C37 1.513(3) . ?
C34 C33 1.392(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.528(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.528(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.391(2) . ?
C17 C18 1.385(3) . ?
C16 C21 1.513(2) . ?
C5 H5A 0.9500 . ?
C5 C6 1.377(3) . ?
C5 C4 1.387(3) . ?
C30 C35 1.509(2) . ?
C30 C31 1.396(2) . ?
C39 C44 1.402(2) . ?
C39 C40 1.406(2) . ?
C6 H6 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.393(2) . ?
C44 C47 1.511(2) . ?
C44 C43 1.395(3) . ?
C18 H18 0.9500 . ?
C40 C45 1.511(3) . ?
C40 C41 1.392(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.529(2) . ?
C49 C54 1.400(2) . ?
C49 C50 1.403(2) . ?
C3 C25 1.514(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.523(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.528(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.387(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C31 1.380(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(2) . ?
C53 C52 1.393(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.525(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.515(3) . ?
C54 H54 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C42 1.383(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(3) . ?
C52 C57 1.505(3) . ?
C52 C51 1.394(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.493(3) . ?
C42 H42 0.9500 . ?
C31 H31 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C51 H51 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
N2 Zn1 Zn1 135.62(4) . 2_666 ?
N2 Zn1 C1 122.42(6) . . ?
N2 Zn1 C1 117.84(5) . 2_666 ?
N2 Zn1 N1 94.76(5) . . ?
C1 Zn1 Zn1 50.18(4) . 2_666 ?
C1 Zn1 Zn1 41.57(4) 2_666 2_666 ?
C1 Zn1 C1 91.75(6) . 2_666 ?
N1 Zn1 Zn1 128.07(4) . 2_666 ?
N1 Zn1 C1 119.73(6) . . ?
N1 Zn1 C1 111.96(5) . 2_666 ?
C11 N2 Zn1 119.79(10) . . ?
C11 N2 C15 117.20(12) . . ?
C15 N2 Zn1 123.01(10) . . ?
Zn1 C1 Zn1 88.25(6) . 2_666 ?
C2 C1 Zn1 100.43(12) . 2_666 ?
C2 C1 Zn1 171.28(15) . . ?
C11 N5 H5 117.6 . . ?
C11 N5 C29 124.89(13) . . ?
C29 N5 H5 117.6 . . ?
C0AA N1 Zn1 120.58(10) . . ?
C9 N1 Zn1 120.58(11) . . ?
C9 N1 C0AA 118.78(13) . . ?
C11 N3 C9 125.09(13) . . ?
C9 N4 H4 117.2 . . ?
C9 N4 C39 125.57(13) . . ?
C39 N4 H4 117.2 . . ?
C7 C0AA N1 119.98(14) . . ?
C7 C0AA C3 121.16(14) . . ?
C3 C0AA N1 118.85(14) . . ?
C1 C2 C49 175.41(17) . . ?
N2 C11 N5 118.08(14) . . ?
N2 C11 N3 128.20(14) . . ?
N3 C11 N5 113.71(14) . . ?
C0AA C7 C27 122.20(14) . . ?
C6 C7 C0AA 118.33(15) . . ?
C6 C7 C27 119.45(15) . . ?
N1 C9 N3 127.84(14) . . ?
N1 C9 N4 118.65(14) . . ?
N3 C9 N4 113.49(14) . . ?
C20 C15 N2 120.25(14) . . ?
C20 C15 C16 120.93(14) . . ?
C16 C15 N2 118.81(14) . . ?
C15 C20 C23 120.70(14) . . ?
C19 C20 C15 118.33(15) . . ?
C19 C20 C23 120.96(15) . . ?
C34 C29 N5 118.17(15) . . ?
C30 C29 N5 120.01(15) . . ?
C30 C29 C34 121.75(15) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 C20 121.45(16) . . ?
C18 C19 H19 119.3 . . ?
C29 C34 C37 119.93(15) . . ?
C33 C34 C29 118.11(17) . . ?
C33 C34 C37 121.96(16) . . ?
C7 C27 H27A 109.2 . . ?
C7 C27 H27B 109.2 . . ?
C7 C27 C28 112.15(14) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C20 C23 H23A 108.3 . . ?
C20 C23 H23B 108.3 . . ?
C20 C23 C24 115.73(14) . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C18 C17 C16 121.42(15) . . ?
C15 C16 C21 122.19(14) . . ?
C17 C16 C15 118.36(15) . . ?
C17 C16 C21 119.40(15) . . ?
C6 C5 H5A 119.9 . . ?
C6 C5 C4 120.25(15) . . ?
C4 C5 H5A 119.9 . . ?
C29 C30 C35 122.44(15) . . ?
C31 C30 C29 118.02(16) . . ?
C31 C30 C35 119.50(16) . . ?
C44 C39 N4 118.54(15) . . ?
C44 C39 C40 121.02(16) . . ?
C40 C39 N4 120.37(15) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 121.05(16) . . ?
C5 C6 H6 119.5 . . ?
C5 C4 H4A 119.6 . . ?
C5 C4 C3 120.86(16) . . ?
C3 C4 H4A 119.6 . . ?
C39 C44 C47 121.67(16) . . ?
C43 C44 C39 118.73(16) . . ?
C43 C44 C47 119.60(16) . . ?
C19 C18 C17 119.48(15) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C39 C40 C45 120.75(15) . . ?
C41 C40 C39 118.11(16) . . ?
C41 C40 C45 121.14(16) . . ?
C16 C21 H21A 109.3 . . ?
C16 C21 H21B 109.3 . . ?
C16 C21 C22 111.80(14) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C54 C49 C2 122.09(15) . . ?
C54 C49 C50 118.15(15) . . ?
C50 C49 C2 119.74(15) . . ?
C0AA C3 C25 120.57(15) . . ?
C4 C3 C0AA 118.33(15) . . ?
C4 C3 C25 121.10(15) . . ?
C34 C37 H37A 108.5 . . ?
C34 C37 H37B 108.5 . . ?
C34 C37 C38 115.08(17) . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C30 C35 H35A 109.2 . . ?
C30 C35 H35B 109.2 . . ?
C30 C35 C36 112.17(14) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 120.84(17) . . ?
C32 C33 H33 119.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.09(17) . . ?
C31 C32 H32 120.0 . . ?
C54 C53 H53 119.2 . . ?
C54 C53 C52 121.63(17) . . ?
C52 C53 H53 119.2 . . ?
C44 C47 H47A 108.9 . . ?
C44 C47 H47B 108.9 . . ?
C44 C47 C48 113.41(15) . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C40 C45 H45A 108.4 . . ?
C40 C45 H45B 108.4 . . ?
C40 C45 C46 115.46(16) . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 H45A 108.4 . . ?
C46 C45 H45B 108.4 . . ?
C49 C54 H54 119.8 . . ?
C53 C54 C49 120.36(16) . . ?
C53 C54 H54 119.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C44 C43 H43 119.6 . . ?
C42 C43 C44 120.89(17) . . ?
C42 C43 H43 119.6 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.62(17) . . ?
C51 C50 H50 119.7 . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.57(17) . . ?
C42 C41 H41 119.2 . . ?
C53 C52 C57 121.02(18) . . ?
C53 C52 C51 117.61(16) . . ?
C51 C52 C57 121.36(17) . . ?
C3 C25 H25A 108.2 . . ?
C3 C25 H25B 108.2 . . ?
H25A C25 H25B 107.4 . . ?
C26 C25 C3 116.20(16) . . ?
C26 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
C43 C42 C41 119.68(16) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.19(17) . . ?
C32 C31 H31 119.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C50 C51 C52 121.59(17) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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 C11 N5 -170.91(10) . . . . ?
Zn1 N2 C11 N3 10.1(2) . . . . ?
Zn1 N2 C15 C20 81.42(16) . . . . ?
Zn1 N2 C15 C16 -98.46(15) . . . . ?
Zn1 N1 C0AA C7 -98.27(15) . . . . ?
Zn1 N1 C0AA C3 80.44(17) . . . . ?
Zn1 N1 C9 N3 0.8(2) . . . . ?
Zn1 N1 C9 N4 179.06(10) . . . . ?
N2 C15 C20 C19 -179.59(14) . . . . ?
N2 C15 C20 C23 -0.9(2) . . . . ?
N2 C15 C16 C17 -179.40(14) . . . . ?
N2 C15 C16 C21 3.2(2) . . . . ?
N5 C29 C34 C37 2.6(2) . . . . ?
N5 C29 C34 C33 -177.01(14) . . . . ?
N5 C29 C30 C35 0.1(2) . . . . ?
N5 C29 C30 C31 177.59(14) . . . . ?
N1 C0AA C7 C27 2.1(2) . . . . ?
N1 C0AA C7 C6 -179.55(14) . . . . ?
N1 C0AA C3 C4 179.82(15) . . . . ?
N1 C0AA C3 C25 -0.3(2) . . . . ?
N4 C39 C44 C47 2.0(2) . . . . ?
N4 C39 C44 C43 -177.85(14) . . . . ?
N4 C39 C40 C45 -2.9(2) . . . . ?
N4 C39 C40 C41 177.93(15) . . . . ?
C0AA N1 C9 N3 177.91(15) . . . . ?
C0AA N1 C9 N4 -3.8(2) . . . . ?
C0AA C7 C27 C28 119.11(17) . . . . ?
C0AA C7 C6 C5 -0.6(2) . . . . ?
C0AA C3 C25 C26 -158.69(19) . . . . ?
C2 C49 C54 C53 178.18(16) . . . . ?
C2 C49 C50 C51 -177.39(16) . . . . ?
C11 N2 C15 C20 -98.29(17) . . . . ?
C11 N2 C15 C16 81.83(18) . . . . ?
C11 N5 C29 C34 -107.17(18) . . . . ?
C11 N5 C29 C30 75.8(2) . . . . ?
C11 N3 C9 N1 -15.7(3) . . . . ?
C11 N3 C9 N4 165.96(14) . . . . ?
C7 C0AA C3 C4 -1.5(2) . . . . ?
C7 C0AA C3 C25 178.42(16) . . . . ?
C9 N1 C0AA C7 84.62(19) . . . . ?
C9 N1 C0AA C3 -96.66(18) . . . . ?
C9 N3 C11 N2 9.3(3) . . . . ?
C9 N3 C11 N5 -169.73(14) . . . . ?
C9 N4 C39 C44 -104.49(18) . . . . ?
C9 N4 C39 C40 78.5(2) . . . . ?
C15 N2 C11 N5 8.8(2) . . . . ?
C15 N2 C11 N3 -170.22(14) . . . . ?
C15 C20 C19 C18 -1.1(2) . . . . ?
C15 C20 C23 C24 148.96(16) . . . . ?
C15 C16 C21 C22 97.95(18) . . . . ?
C20 C15 C16 C17 0.7(2) . . . . ?
C20 C15 C16 C21 -176.66(14) . . . . ?
C20 C19 C18 C17 0.9(3) . . . . ?
C29 N5 C11 N2 174.15(14) . . . . ?
C29 N5 C11 N3 -6.7(2) . . . . ?
C29 C34 C37 C38 166.94(17) . . . . ?
C29 C34 C33 C32 -0.4(3) . . . . ?
C29 C30 C35 C36 85.09(19) . . . . ?
C29 C30 C31 C32 -0.9(2) . . . . ?
C19 C20 C23 C24 -32.4(2) . . . . ?
C34 C29 C30 C35 -176.84(15) . . . . ?
C34 C29 C30 C31 0.7(2) . . . . ?
C34 C33 C32 C31 0.2(3) . . . . ?
C27 C7 C6 C5 177.85(15) . . . . ?
C23 C20 C19 C18 -179.76(15) . . . . ?
C17 C16 C21 C22 -79.42(19) . . . . ?
C16 C15 C20 C19 0.3(2) . . . . ?
C16 C15 C20 C23 178.92(14) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C5 C4 C3 C0AA 0.0(3) . . . . ?
C5 C4 C3 C25 -179.88(17) . . . . ?
C30 C29 C34 C37 179.55(15) . . . . ?
C30 C29 C34 C33 -0.1(2) . . . . ?
C39 N4 C9 N1 168.44(15) . . . . ?
C39 N4 C9 N3 -13.1(2) . . . . ?
C39 C44 C47 C48 -82.1(2) . . . . ?
C39 C44 C43 C42 0.2(2) . . . . ?
C39 C40 C45 C46 147.37(18) . . . . ?
C39 C40 C41 C42 -0.5(3) . . . . ?
C6 C7 C27 C28 -59.3(2) . . . . ?
C6 C5 C4 C3 1.1(3) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
C4 C3 C25 C26 21.2(3) . . . . ?
C44 C39 C40 C45 -179.90(16) . . . . ?
C44 C39 C40 C41 1.0(2) . . . . ?
C44 C43 C42 C41 0.2(3) . . . . ?
C18 C17 C16 C15 -0.9(2) . . . . ?
C18 C17 C16 C21 176.52(15) . . . . ?
C40 C39 C44 C47 178.98(15) . . . . ?
C40 C39 C44 C43 -0.8(2) . . . . ?
C40 C41 C42 C43 0.0(3) . . . . ?
C49 C50 C51 C52 -0.6(3) . . . . ?
C3 C0AA C7 C27 -176.63(15) . . . . ?
C3 C0AA C7 C6 1.8(2) . . . . ?
C37 C34 C33 C32 179.98(17) . . . . ?
C35 C30 C31 C32 176.74(16) . . . . ?
C33 C34 C37 C38 -13.5(3) . . . . ?
C33 C32 C31 C30 0.4(3) . . . . ?
C53 C52 C51 C50 -1.0(3) . . . . ?
C47 C44 C43 C42 -179.57(16) . . . . ?
C45 C40 C41 C42 -179.66(17) . . . . ?
C54 C49 C50 C51 1.5(3) . . . . ?
C54 C53 C52 C57 -177.32(17) . . . . ?
C54 C53 C52 C51 1.9(3) . . . . ?
C43 C44 C47 C48 97.7(2) . . . . ?
C50 C49 C54 C53 -0.7(2) . . . . ?
C41 C40 C45 C46 -33.5(3) . . . . ?
C52 C53 C54 C49 -1.0(3) . . . . ?
C31 C30 C35 C36 -92.40(19) . . . . ?
C57 C52 C51 C50 178.15(17) . . . . ?

_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 1.657
_oxdiff_exptl_absorpt_empirical_full_min 0.592
