# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_co-26n4
_database_code_depnum_ccdc_archive 'CCDC 2045249'
loop_
_audit_author_name
_audit_author_address
'Love Karan Rana'
;UQTR
Canada
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_audit_creation_date             2020-11-17
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6197)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
love.karan@uqtr.ca
_chemical_name_common            ?
_chemical_name_systematic        Co-26N4
_chemical_formula_moiety         'C36 H48 Co N8 O6, 2(Cl O4)'
_chemical_formula_sum            'C36 H48 Cl2 Co N8 O14'
_chemical_formula_weight         946.65
_chemical_melting_point          ?
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'
Co Co -2.3653 3.6143 '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'

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

_cell_length_a                   9.1612(6)
_cell_length_b                   10.9721(8)
_cell_length_c                   11.5145(4)
_cell_angle_alpha                95.171(5)
_cell_angle_beta                 105.936(5)
_cell_angle_gamma                103.407(6)
_cell_volume                     1067.87(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4172
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.7130
_cell_measurement_theta_min      4.0430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60350
_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            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             493
_exptl_crystal_preparation       'Vapour diffusion technique'
_exptl_crystal_recrystallization_method 'DMF/ EtOH'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7666
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.405
_diffrn_reflns_theta_min         4.048
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0715
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  -8.00   1.00    5.34    --  -36.47  -6.00 -52.00   29
  2  ω     12.00  37.00   1.00    5.34    --   36.47  -6.00 -52.00   25
  3  ω    -32.00 106.00   1.00    5.34    --   36.47   6.00 123.00  138
  4  ω     94.00 134.00   1.00   21.34    --  107.77  -6.00 -52.00   40
  5  ω     40.00  91.00   1.00   21.34    --  107.77  -6.00 -52.00   51
  6  ω    128.00 153.00   1.00   21.34    --  107.77   6.00 123.00   25
  7  ω   -101.00 -55.00   1.00    5.34    --  -36.47   6.00 123.00   46
  8  ω    -52.00 -27.00   1.00    5.34    --  -36.47  38.00 150.00   25
  9  ω    -25.00  33.00   1.00    5.34    --  -36.47  38.00 150.00   58
 10  ω    -45.00 -10.00   1.00    5.34    --  -36.47 125.00 -90.00   35
 11  ω      7.00  60.00   1.00    5.34    --   36.47 -99.00 -60.00   53
 12  ω     29.00  89.00   1.00    5.34    --   36.47-125.00-150.00   60
 13  ω      1.00  27.00   1.00    5.34    --   36.47 -77.00  90.00   26
 14  ω      7.00  44.00   1.00    5.34    --   36.47 -99.00-120.00   37
 15  ω     28.00  83.00   1.00    5.34    --   36.47-125.00  60.00   55
 16  ω     46.00 105.00   1.00   21.34    --  107.77 -94.00  90.00   59
 17  ω     59.00 106.00   1.00   21.34    --  107.77 -94.00-180.00   47
 18  ω     40.00 121.00   1.00   21.34    --  107.77 -45.00-180.00   81
 19  ω     40.00 108.00   1.00   21.34    --  107.77-111.00   0.00   68
 20  ω     39.00 128.00   1.00   21.34    --  107.77 -30.00   0.00   89
 21  ω     61.00  86.00   1.00   21.34    --  107.77 -61.00  60.00   25
 22  ω    105.00 151.00   1.00   21.34    --  107.77  77.00 120.00   46
 23  ω    100.00 125.00   1.00   21.34    --  107.77 -30.00-180.00   25
 24  ω    103.00 131.00   1.00   21.34    --  107.77  77.00 -30.00   28
 25  ω     54.00  86.00   1.00   21.34    --  107.77 -30.00-180.00   32
 26  ω     81.00 106.00   1.00   21.34    --  107.77 -94.00   0.00   25
 27  ω    104.00 172.00   1.00   21.34    --  107.77  77.00 150.00   68
 28  ω     50.00 125.00   1.00   21.34    --  107.77 -45.00  90.00   75
 29  ω     63.00 121.00   1.00   21.34    --  107.77 -61.00 -60.00   58
 30  ω     56.00  83.00   1.00   21.34    --  107.77 -94.00-150.00   27
 31  ω     60.00  95.00   1.00   21.34    --  107.77-111.00 -60.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1705017000
_diffrn_orient_matrix_UB_12      -0.0005432000
_diffrn_orient_matrix_UB_13      0.0080571000
_diffrn_orient_matrix_UB_21      -0.0404951000
_diffrn_orient_matrix_UB_22      -0.1432723000
_diffrn_orient_matrix_UB_23      0.0055187000
_diffrn_orient_matrix_UB_31      -0.0473211000
_diffrn_orient_matrix_UB_32      -0.0297685000
_diffrn_orient_matrix_UB_33      -0.1407227000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          
;
Data was collected using a Rigaku New Gemini, Dual, four circle diffractometer equipped with a EosS2 Detector, graphite monochromator and a fine-focus sealed X-ray tube. The Cu Kα radiations were used for the analysis and the crystal-to-detector distance 
was set to 4.0 cm.
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3812
_reflns_number_total             4109
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0735P)²+0.1959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1185
_refine_special_details          
'The crystal data has been solved and refined using ShelXT and ShelXL programs.'
_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:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C16(H16), C9(H9), C4(H4), C11(H11), C1(H1), C2(H2A), C12(H12), C5(H5),
  C13(H13)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C)
;
_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
Co Co 0.500000 0.500000 1.000000 0.01998(14) Uani 1 2 d S . P . .
Cl1 Cl 0.42376(7) 0.08097(5) 0.27098(5) 0.03262(16) Uani 1 1 d . . . . .
O3 O 0.41811(18) 0.65652(14) 0.95884(14) 0.0242(3) Uani 1 1 d . . . . .
O2 O 0.72857(19) 0.61603(15) 1.07067(15) 0.0272(3) Uani 1 1 d . . . . .
O1 O 1.0234(2) 0.43502(15) 0.64834(15) 0.0267(3) Uani 1 1 d . . . . .
N4 N 0.2278(2) 0.74879(18) 0.87339(17) 0.0230(4) Uani 1 1 d . . . . .
O7 O 0.3198(2) 0.0971(2) 0.1574(2) 0.0450(5) Uani 1 1 d . . . . .
N1 N 0.5514(2) 0.47765(18) 0.82832(17) 0.0237(4) Uani 1 1 d . . . . .
O5 O 0.5732(2) 0.1713(2) 0.29237(19) 0.0464(5) Uani 1 1 d . . . . .
N3 N 0.9255(2) 0.79718(19) 1.12955(18) 0.0271(4) Uani 1 1 d . . . . .
N2 N 0.7900(2) 0.34588(18) 0.50415(17) 0.0237(4) Uani 1 1 d . . . . .
H2 H 0.731641 0.281291 0.449900 0.028 Uiso 1 1 calc R U . . .
O6 O 0.4398(3) -0.0439(2) 0.2609(2) 0.0621(7) Uani 1 1 d . . . . .
C8 C 0.9793(3) 0.2225(2) 0.55207(19) 0.0213(4) Uani 1 1 d . . . . .
C16 C 0.2881(3) 0.6513(2) 0.8843(2) 0.0229(4) Uani 1 1 d . . . . .
H16 H 0.230866 0.574262 0.833864 0.027 Uiso 1 1 calc R U . . .
C7 C 0.9331(3) 0.3431(2) 0.57256(19) 0.0222(4) Uani 1 1 d . . . . .
C9 C 0.8699(3) 0.1074(2) 0.50299(19) 0.0222(4) Uani 1 1 d . . . . .
H9 H 0.763013 0.102808 0.482534 0.027 Uiso 1 1 calc R U . . .
C4 C 0.6111(3) 0.3543(2) 0.6734(2) 0.0248(4) Uani 1 1 d . . . . .
H4 H 0.610038 0.274623 0.637350 0.030 Uiso 1 1 calc R U . . .
C10 C 0.9181(3) -0.0039(2) 0.48339(19) 0.0224(4) Uani 1 1 d . . . . .
C11 C 1.1426(3) 0.2296(2) 0.5876(2) 0.0229(4) Uani 1 1 d . . . . .
H11 H 1.216057 0.307067 0.623520 0.027 Uiso 1 1 calc R U . . .
C1 C 0.6044(3) 0.5814(2) 0.7816(2) 0.0256(5) Uani 1 1 d . . . . .
H1 H 0.601754 0.659727 0.818014 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7329(3) 0.4566(2) 0.5207(2) 0.0250(4) Uani 1 1 d . . . . .
H6A H 0.650910 0.456762 0.446611 0.030 Uiso 1 1 calc R U . . .
H6B H 0.818521 0.532307 0.532830 0.030 Uiso 1 1 calc R U . . .
C2 C 0.6619(3) 0.5782(2) 0.6836(2) 0.0250(4) Uani 1 1 d . . . . .
H2A H 0.696437 0.652636 0.654650 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6681(2) 0.4622(2) 0.6278(2) 0.0226(4) Uani 1 1 d . . . . .
C12 C 1.1924(3) 0.1234(2) 0.5694(2) 0.0241(4) Uani 1 1 d . . . . .
H12 H 1.299674 0.129380 0.591684 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5558(3) 0.3664(2) 0.7733(2) 0.0259(5) Uani 1 1 d . . . . .
H5 H 0.519769 0.293339 0.803657 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7761(3) 0.7329(2) 1.0984(2) 0.0257(5) Uani 1 1 d . . . . .
H13 H 0.701812 0.778308 1.097333 0.031 Uiso 1 1 calc R U . . .
O4 O 0.3617(4) 0.1071(3) 0.3676(3) 0.0784(9) Uani 1 1 d . . . . .
C18 C 0.3145(3) 0.8734(2) 0.9455(3) 0.0362(6) Uani 1 1 d . . . . .
H18A H 0.406450 0.866296 1.006257 0.054 Uiso 1 1 calc R U . . .
H18B H 0.248451 0.905728 0.985156 0.054 Uiso 1 1 calc R U . . .
H18C H 0.345671 0.930308 0.892790 0.054 Uiso 1 1 calc R U . . .
C17 C 0.0792(3) 0.7396(2) 0.7817(2) 0.0311(5) Uani 1 1 d . . . . .
H17A H 0.096281 0.797257 0.725838 0.047 Uiso 1 1 calc R U . . .
H17B H 0.006644 0.761090 0.821120 0.047 Uiso 1 1 calc R U . . .
H17C H 0.036233 0.654373 0.737559 0.047 Uiso 1 1 calc R U . . .
C14 C 1.0471(3) 0.7318(3) 1.1305(3) 0.0356(6) Uani 1 1 d . . . . .
H14A H 1.022483 0.653801 1.161625 0.053 Uiso 1 1 calc R U . . .
H14B H 1.147107 0.784854 1.181865 0.053 Uiso 1 1 calc R U . . .
H14C H 1.051713 0.713630 1.048679 0.053 Uiso 1 1 calc R U . . .
C15 C 0.9739(3) 0.9343(3) 1.1660(3) 0.0408(6) Uani 1 1 d . . . . .
H15A H 1.021178 0.973084 1.108940 0.061 Uiso 1 1 calc R U . . .
H15B H 1.048983 0.956255 1.246410 0.061 Uiso 1 1 calc R U . . .
H15C H 0.883547 0.964137 1.166744 0.061 Uiso 1 1 calc R U . . .


_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
Co O3 2.0702(15) 2_667 ?
Co O3 2.0702(15) . ?
Co O2 2.0758(17) 2_667 ?
Co O2 2.0758(17) . ?
Co N1 2.1601(18) 2_667 ?
Co N1 2.1601(18) . ?
Cl1 O7 1.444(2) . ?
Cl1 O5 1.434(2) . ?
Cl1 O6 1.409(2) . ?
Cl1 O4 1.417(3) . ?
O3 C16 1.247(3) . ?
O2 C13 1.236(3) . ?
O1 C7 1.234(3) . ?
N4 C16 1.314(3) . ?
N4 C18 1.456(3) . ?
N4 C17 1.451(3) . ?
N1 C1 1.348(3) . ?
N1 C5 1.338(3) . ?
N3 C13 1.318(3) . ?
N3 C14 1.456(3) . ?
N3 C15 1.453(3) . ?
N2 H2 0.8600 . ?
N2 C7 1.340(3) . ?
N2 C6 1.447(3) . ?
C8 C7 1.498(3) . ?
C8 C9 1.376(3) . ?
C8 C11 1.419(3) . ?
C16 H16 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.412(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.389(3) . ?
C4 C5 1.386(3) . ?
C10 C10 1.422(4) 2_756 ?
C10 C12 1.420(3) 2_756 ?
C11 H11 0.9300 . ?
C11 C12 1.366(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C3 1.511(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.393(3) . ?
C12 H12 0.9300 . ?
C5 H5 0.9300 . ?
C13 H13 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
O3 Co O3 180.0 2_667 . ?
O3 Co O2 89.81(6) . 2_667 ?
O3 Co O2 90.19(6) . . ?
O3 Co O2 90.19(6) 2_667 2_667 ?
O3 Co O2 89.81(6) 2_667 . ?
O3 Co N1 91.51(7) 2_667 2_667 ?
O3 Co N1 88.49(7) 2_667 . ?
O3 Co N1 88.49(7) . 2_667 ?
O3 Co N1 91.51(7) . . ?
O2 Co O2 180.0 2_667 . ?
O2 Co N1 85.90(7) . . ?
O2 Co N1 94.11(7) . 2_667 ?
O2 Co N1 85.89(7) 2_667 2_667 ?
O2 Co N1 94.10(7) 2_667 . ?
N1 Co N1 180.0 2_667 . ?
O5 Cl1 O7 107.38(13) . . ?
O6 Cl1 O7 109.43(13) . . ?
O6 Cl1 O5 110.52(16) . . ?
O6 Cl1 O4 111.06(18) . . ?
O4 Cl1 O7 109.24(18) . . ?
O4 Cl1 O5 109.13(17) . . ?
C16 O3 Co 124.53(14) . . ?
C13 O2 Co 129.78(16) . . ?
C16 N4 C18 121.0(2) . . ?
C16 N4 C17 121.47(19) . . ?
C17 N4 C18 117.26(19) . . ?
C1 N1 Co 119.62(15) . . ?
C5 N1 Co 123.11(16) . . ?
C5 N1 C1 116.53(19) . . ?
C13 N3 C14 120.6(2) . . ?
C13 N3 C15 121.2(2) . . ?
C15 N3 C14 118.2(2) . . ?
C7 N2 H2 119.7 . . ?
C7 N2 C6 120.62(19) . . ?
C6 N2 H2 119.7 . . ?
C9 C8 C7 122.3(2) . . ?
C9 C8 C11 120.1(2) . . ?
C11 C8 C7 117.6(2) . . ?
O3 C16 N4 123.4(2) . . ?
O3 C16 H16 118.3 . . ?
N4 C16 H16 118.3 . . ?
O1 C7 N2 122.1(2) . . ?
O1 C7 C8 121.2(2) . . ?
N2 C7 C8 116.71(19) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(2) . . ?
C10 C9 H9 119.7 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.3(2) . . ?
C9 C10 C10 119.2(3) . 2_756 ?
C9 C10 C12 121.8(2) . 2_756 ?
C12 C10 C10 119.1(3) 2_756 2_756 ?
C8 C11 H11 119.8 . . ?
C12 C11 C8 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.9(2) . . ?
C2 C1 H1 118.1 . . ?
N2 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
N2 C6 C3 113.37(18) . . ?
H6A C6 H6B 107.7 . . ?
C3 C6 H6A 108.9 . . ?
C3 C6 H6B 108.9 . . ?
C1 C2 H2A 120.4 . . ?
C1 C2 C3 119.3(2) . . ?
C3 C2 H2A 120.4 . . ?
C4 C3 C6 122.3(2) . . ?
C4 C3 C2 117.5(2) . . ?
C2 C3 C6 120.2(2) . . ?
C10 C12 H12 119.7 2_756 . ?
C11 C12 C10 120.6(2) . 2_756 ?
C11 C12 H12 119.7 . . ?
N1 C5 C4 123.5(2) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
O2 C13 N3 124.1(2) . . ?
O2 C13 H13 118.0 . . ?
N3 C13 H13 118.0 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
Co O3 C16 N4 169.02(16) . . . . ?
Co O2 C13 N3 -171.86(16) . . . . ?
Co N1 C1 C2 170.02(17) . . . . ?
Co N1 C5 C4 -170.05(17) . . . . ?
N1 C1 C2 C3 -0.4(4) . . . . ?
N2 C6 C3 C4 -24.2(3) . . . . ?
N2 C6 C3 C2 156.7(2) . . . . ?
C8 C9 C10 C10 0.9(4) . . . 2_756 ?
C8 C9 C10 C12 -178.7(2) . . . 2_756 ?
C8 C11 C12 C10 -1.1(3) . . . 2_756 ?
C7 N2 C6 C3 -80.6(3) . . . . ?
C7 C8 C9 C10 179.06(19) . . . . ?
C7 C8 C11 C12 -178.86(19) . . . . ?
C9 C8 C7 O1 157.2(2) . . . . ?
C9 C8 C7 N2 -23.3(3) . . . . ?
C9 C8 C11 C12 2.4(3) . . . . ?
C11 C8 C7 O1 -21.6(3) . . . . ?
C11 C8 C7 N2 157.99(19) . . . . ?
C11 C8 C9 C10 -2.2(3) . . . . ?
C1 N1 C5 C4 0.1(3) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
C1 C2 C3 C6 -179.2(2) . . . . ?
C6 N2 C7 O1 -2.7(3) . . . . ?
C6 N2 C7 C8 177.75(18) . . . . ?
C3 C4 C5 N1 1.2(4) . . . . ?
C5 N1 C1 C2 -0.4(3) . . . . ?
C5 C4 C3 C6 178.9(2) . . . . ?
C5 C4 C3 C2 -1.9(3) . . . . ?
C18 N4 C16 O3 2.9(3) . . . . ?
C17 N4 C16 O3 177.3(2) . . . . ?
C14 N3 C13 O2 1.3(4) . . . . ?
C15 N3 C13 O2 -177.5(2) . . . . ?

_olex2_exptl_crystal_mounting_method 
;
X-ray crystallographic data for the crystal was collected by mounting the crystal on a loop fiber. Data were collected using a Rigaku New Gemini, Dual, four circle diffractometer equipped with a EosS2 Detector, graphite monochromator and a fine-focus sealed X-ray tube. The crystal-to-detector distance 
was 4.0 cm.
;
_olex2_submission_original_sample_id Co-26N4
_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 1.730
_oxdiff_exptl_absorpt_empirical_full_min 0.709
####################################################################### 
# 
# 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_cu-26n4
_database_code_depnum_ccdc_archive 'CCDC 2190880'
loop_
_audit_author_name
_audit_author_address
'Love Karan Rana'
;Guru nanak Dev University, amritsar
India
;
_audit_update_record             
;
2023-01-25 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_audit_creation_date             2022-11-03
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Cu-26N4
_chemical_formula_moiety         'C36 H48 Cu N8 O6, 2(Cl O4)'
_chemical_formula_sum            'C36 H48 Cl2 Cu N8 O14'
_chemical_formula_weight         951.26
_chemical_melting_point          ?
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'
Cu Cu -1.9646 0.5888 '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'

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

_cell_length_a                   9.2489(8)
_cell_length_b                   10.8769(8)
_cell_length_c                   11.2251(10)
_cell_angle_alpha                95.500(7)
_cell_angle_beta                 107.674(8)
_cell_angle_gamma                100.676(7)
_cell_volume                     1043.27(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3043
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.9240
_cell_measurement_theta_min      4.1440
_shelx_estimated_absorpt_T_max   0.748
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    2.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89999
_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            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             495
_exptl_crystal_preparation       'Vapor diffusion ethylacetate/DMF'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7014
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.451
_diffrn_reflns_theta_min         4.189
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0715
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00 -23.00   1.00    7.26    --  -36.47  61.00   6.00   31
  2  ω    -93.00 -46.00   1.00    7.26    --  -36.47 -61.00-132.00   47
  3  ω      5.00  30.00   1.00    7.26    --  -36.47  61.00   6.00   25
  4  ω     24.00  50.00   1.00    7.26    --   36.47  61.00   6.00   26
  5  ω    103.00 175.00   1.00    7.00    --  107.77  61.00   6.00   72
  6  ω     47.00 114.00   1.00    7.00    --  107.77 -61.00-132.00   67
  7  ω   -103.00 -21.00   1.00    7.26    --  -36.47 -57.00 150.00   82
  8  ω     33.00 104.00   1.00    7.26    --   36.47  57.00  30.00   71
  9  ω     30.00  89.00   1.00    7.26    --   36.47-125.00-120.00   59
 10  ω     27.00 101.00   1.00    7.26    --   36.47  57.00 -60.00   74
 11  ω     50.00  85.00   1.00    7.26    --   36.47-125.00 120.00   35
 12  ω     -2.00  25.00   1.00    7.26    --   36.47 -61.00-132.00   27
 13  ω    -21.00  44.00   1.00    7.26    --   36.47 -77.00  90.00   65
 14  ω     39.00 119.00   1.00    7.00    --  107.77 -45.00 -60.00   80
 15  ω     45.00 105.00   1.00    7.00    --  107.77-111.00 -90.00   60
 16  ω    116.00 155.00   1.00    7.00    --  107.77 111.00 -60.00   39
 17  ω     65.00 102.00   1.00    7.00    --  107.77 -94.00 -30.00   37
 18  ω    116.00 172.00   1.00    7.00    --  107.77 111.00 -30.00   56
 19  ω     69.00 105.00   1.00    7.00    --  107.77 -94.00  30.00   36
 20  ω     38.00 103.00   1.00    7.00    --  107.77-111.00 150.00   65
 21  ω     45.00 102.00   1.00    7.00    --  107.77 -94.00 150.00   57
 22  ω     91.00 146.00   1.00    7.00    --  107.77 -15.00-180.00   55
 23  ω    109.00 147.00   1.00    7.00    --  107.77  77.00-150.00   38
 24  ω     45.00  71.00   1.00    7.00    --  107.77 -15.00-180.00   26
 25  ω     99.00 173.00   1.00    7.00    --  107.77  61.00 -90.00   74
 26  ω    107.00 133.00   1.00    7.00    --  107.77  77.00 -30.00   26
 27  ω     64.00 120.00   1.00    7.00    --  107.77 178.00-180.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Definition file'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0155823000
_diffrn_orient_matrix_UB_12      0.0474332000
_diffrn_orient_matrix_UB_13      -0.1273205000
_diffrn_orient_matrix_UB_21      0.0943978000
_diffrn_orient_matrix_UB_22      -0.0932973000
_diffrn_orient_matrix_UB_23      -0.0322903000
_diffrn_orient_matrix_UB_31      -0.1518331000
_diffrn_orient_matrix_UB_32      -0.1018936000
_diffrn_orient_matrix_UB_33      -0.0636961000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3284
_reflns_number_total             4000
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         4000
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0831P)²+0.5995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1558
_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. Restrained distances
 N3A-C18A \\sim N3A-C18
 with sigma of 0.02
 N3A-C17A \\sim N3A-C17
 with sigma of 0.02
 N4A-C13A \\sim N4-C13
 with sigma of 0.02
 N3A-C16A \\sim N3A-C16
 with sigma of 0.02
 O6A-C16A \\sim O6A-C16
 with sigma of 0.02
 C15A-C13A \\sim C15-C13
 with sigma of 0.04
 N4A-C15A \\sim N4-C15
 with sigma of 0.02
 C13A-C14A \\sim C13-C14
 with sigma of 0.04
 N4A-C14A \\sim N4-C14
 with sigma of 0.02
 C15A-C14A \\sim C15-C14
 with sigma of 0.04
 Cl1-O4 \\sim Cl1-O4A
 with sigma of 0.02
 Cl1-O1 \\sim Cl1-O1A
 with sigma of 0.02
 Cl1-O2 \\sim Cl1-O2A
 with sigma of 0.02
 Cl1-O3 \\sim Cl1-O3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C15) = Uanis(C14)
Uanis(C13A) = Uanis(C13)
Uanis(C18) = Uanis(C18A)
4. Rigid body (RIGU) restrains
 O7A, O7, C13, C13A, N4A, N4, C15, C15A, C14, C14A, Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, O1, O2, O3, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, O1, O2, O3, O4, O2A, O3A, O4A, O1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7A, O7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(N4)=Sof(O7)=1-FVAR(1)
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15A)=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(N4A)=Sof(O7A)=FVAR(1)
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=Sof(N3)=Sof(O6)=1-FVAR(2)
 Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(N3A)=Sof(O6A)=FVAR(2)
 Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O1A)=1-FVAR(3)
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C13A(H13A), C16(H16), C16A(H16A), N2(H2)
6.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C14A(H14D,H14E,H14F), C15A(H15D,
 H15E,H15F), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C17A(H17D,H17E,H17F),
 C18A(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 1.1313(3) -0.1095(3) -0.0076(3) 0.0264(6) Uani 1 1 d . . . . .
H1 H 1.239076 -0.106108 0.008841 0.032 Uiso 1 1 calc R U . . .
C2 C 1.0806(3) 0.0033(3) 0.0129(3) 0.0245(6) Uani 1 1 d . . . . .
C3 C 1.1876(3) 0.1231(3) 0.0599(3) 0.0301(6) Uani 1 1 d . . . . .
H3 H 1.295971 0.128593 0.077505 0.036 Uiso 1 1 calc R U . . .
C4 C 1.1356(3) 0.2292(3) 0.0795(3) 0.0274(6) Uani 1 1 d . . . . .
H4 H 1.208371 0.308260 0.112844 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9750(3) 0.2242(3) 0.0512(3) 0.0253(6) Uani 1 1 d . . . . .
C6 C 0.9263(3) 0.3460(3) 0.0722(3) 0.0274(6) Uani 1 1 d . . . . .
C7 C 0.7234(3) 0.4622(3) 0.0211(3) 0.0298(6) Uani 1 1 d . . . . .
H7A H 0.637962 0.464043 -0.056926 0.036 Uiso 1 1 calc R U . . .
H7B H 0.807875 0.537915 0.033808 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6636(3) 0.4701(3) 0.1324(3) 0.0267(6) Uani 1 1 d . . . . .
C9 C 0.5979(3) 0.3617(3) 0.1710(3) 0.0294(6) Uani 1 1 d . . . . .
H9 H 0.588573 0.280048 0.126950 0.035 Uiso 1 1 calc R U . . .
C10 C 0.5465(3) 0.3742(3) 0.2736(3) 0.0307(6) Uani 1 1 d . . . . .
H10 H 0.502234 0.299490 0.299087 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6151(3) 0.5919(3) 0.2995(3) 0.0297(6) Uani 1 1 d . . . . .
H11 H 0.618895 0.672530 0.342671 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6699(3) 0.5866(3) 0.1984(3) 0.0293(6) Uani 1 1 d . . . . .
H12 H 0.712158 0.662661 0.173949 0.035 Uiso 1 1 calc R U . . .
C13 C 0.1838(12) 0.2640(11) 0.3792(9) 0.0488(15) Uani 0.391(6) 1 d D . P A 2
H13 H 0.220776 0.189468 0.366805 0.059 Uiso 0.391(6) 1 calc R U P A 2
C14 C -0.0948(17) 0.1760(17) 0.3510(17) 0.101(4) Uani 0.391(6) 1 d D . P A 2
H14A H -0.169162 0.188624 0.272369 0.151 Uiso 0.391(6) 1 calc R U P A 2
H14B H -0.143010 0.174563 0.417584 0.151 Uiso 0.391(6) 1 calc R U P A 2
H14C H -0.065150 0.095241 0.336840 0.151 Uiso 0.391(6) 1 calc R U P A 2
C15 C -0.0010(18) 0.3984(14) 0.4318(17) 0.101(4) Uani 0.391(6) 1 d D . P A 2
H15A H -0.052991 0.434287 0.357904 0.151 Uiso 0.391(6) 1 calc R U P A 2
H15B H 0.097004 0.457784 0.482177 0.151 Uiso 0.391(6) 1 calc R U P A 2
H15C H -0.068765 0.383625 0.483633 0.151 Uiso 0.391(6) 1 calc R U P A 2
N4 N 0.0333(13) 0.2718(13) 0.3870(15) 0.065(3) Uani 0.391(6) 1 d D . P A 2
O7 O 0.2538(9) 0.3738(8) 0.3921(9) 0.039(2) Uani 0.391(6) 1 d . . P A 2
C13A C 0.1905(10) 0.3523(9) 0.3989(7) 0.0488(15) Uani 0.609(6) 1 d D . P A 1
H13A H 0.160971 0.431404 0.396598 0.059 Uiso 0.609(6) 1 calc R U P A 1
C14A C 0.0905(12) 0.1185(9) 0.3734(9) 0.088(3) Uani 0.609(6) 1 d D . P A 1
H14D H -0.009498 0.061550 0.323340 0.132 Uiso 0.609(6) 1 calc R U P A 1
H14E H 0.122284 0.099117 0.459813 0.132 Uiso 0.609(6) 1 calc R U P A 1
H14F H 0.169557 0.106751 0.334444 0.132 Uiso 0.609(6) 1 calc R U P A 1
C15A C -0.0815(9) 0.2669(7) 0.3544(7) 0.0528(17) Uani 0.609(6) 1 d D . P A 1
H15D H -0.157188 0.208934 0.280417 0.079 Uiso 0.609(6) 1 calc R U P A 1
H15E H -0.076670 0.354522 0.339051 0.079 Uiso 0.609(6) 1 calc R U P A 1
H15F H -0.113717 0.256269 0.429031 0.079 Uiso 0.609(6) 1 calc R U P A 1
N4A N 0.0758(10) 0.2378(8) 0.3770(10) 0.0611(19) Uani 0.609(6) 1 d D . P A 1
O7A O 0.3166(7) 0.3486(5) 0.4189(5) 0.0502(14) Uani 0.609(6) 1 d . . P A 1
Cu1 Cu 0.500000 0.500000 0.500000 0.0295(2) Uani 1 2 d S . P . .
C16 C 0.3400(12) 0.7469(9) 0.4305(10) 0.032(3) Uani 0.335(8) 1 d . . P A 2
H16 H 0.438606 0.800184 0.478214 0.039 Uiso 0.335(8) 1 calc R U P A 2
C17 C 0.2565(14) 0.9410(9) 0.3907(12) 0.046(3) Uani 0.335(8) 1 d . . P A 2
H17A H 0.171641 0.968451 0.413054 0.069 Uiso 0.335(8) 1 calc R U P A 2
H17B H 0.259493 0.967353 0.310290 0.069 Uiso 0.335(8) 1 calc R U P A 2
H17C H 0.355835 0.979704 0.457481 0.069 Uiso 0.335(8) 1 calc R U P A 2
C18 C 0.066(5) 0.730(4) 0.293(4) 0.045(2) Uani 0.335(8) 1 d . . P A 2
H18A H 0.063104 0.639418 0.281919 0.068 Uiso 0.335(8) 1 calc R U P A 2
H18B H 0.041268 0.758639 0.210603 0.068 Uiso 0.335(8) 1 calc R U P A 2
H18C H -0.010041 0.746794 0.333709 0.068 Uiso 0.335(8) 1 calc R U P A 2
N3 N 0.231(2) 0.8037(11) 0.3780(16) 0.029(3) Uani 0.335(8) 1 d . . P A 2
O6 O 0.3306(13) 0.6328(11) 0.4256(9) 0.030(2) Uani 0.335(8) 1 d . . P A 2
C16A C 0.2888(10) 0.6531(7) 0.3819(7) 0.0334(17) Uani 0.665(8) 1 d . . P A 1
H16A H 0.230278 0.576032 0.327412 0.040 Uiso 0.665(8) 1 calc R U P A 1
C17A C 0.3170(7) 0.8766(5) 0.4513(6) 0.0518(17) Uani 0.665(8) 1 d . . P A 1
H17D H 0.249385 0.912594 0.490332 0.078 Uiso 0.665(8) 1 calc R U P A 1
H17E H 0.352577 0.935037 0.399542 0.078 Uiso 0.665(8) 1 calc R U P A 1
H17F H 0.407264 0.863414 0.517787 0.078 Uiso 0.665(8) 1 calc R U P A 1
C18A C 0.087(2) 0.7532(17) 0.2790(19) 0.045(2) Uani 0.665(8) 1 d . . P A 1
H18D H 0.015267 0.777319 0.320674 0.068 Uiso 0.665(8) 1 calc R U P A 1
H18E H 0.042697 0.667771 0.229790 0.068 Uiso 0.665(8) 1 calc R U P A 1
H18F H 0.104148 0.813459 0.222405 0.068 Uiso 0.665(8) 1 calc R U P A 1
N3A N 0.2298(11) 0.7548(6) 0.3710(9) 0.0332(17) Uani 0.665(8) 1 d . . P A 1
O6A O 0.4176(7) 0.6532(4) 0.4602(4) 0.0376(11) Uani 0.665(8) 1 d . . P A 1
Cl1 Cl 0.57674(10) -0.07673(7) 0.21922(8) 0.0434(2) Uani 1 1 d D . . . .
O5 O 1.0157(2) 0.43764(19) 0.1492(2) 0.0353(5) Uani 1 1 d . . . . .
N1 N 0.5561(3) 0.4869(2) 0.3395(2) 0.0290(5) Uani 1 1 d . . . . .
N2 N 0.7816(3) 0.3499(2) 0.0032(2) 0.0274(5) Uani 1 1 d . . . . .
H2 H 0.721803 0.283977 -0.053112 0.033 Uiso 1 1 calc R U . . .
O1 O 0.4410(4) -0.1729(3) 0.2170(3) 0.0540(11) Uani 0.808(8) 1 d D . P B 1
O2 O 0.5444(9) 0.0423(5) 0.2478(9) 0.095(3) Uani 0.808(8) 1 d D . P B 1
O3 O 0.7072(6) -0.0955(4) 0.3098(6) 0.088(2) Uani 0.808(8) 1 d D . P B 1
O4 O 0.5792(9) -0.0964(8) 0.0959(6) 0.137(3) Uani 0.808(8) 1 d D . P B 1
O2A O 0.587(3) 0.0532(13) 0.2109(19) 0.050(6) Uani 0.192(8) 1 d D . P B 2
O3A O 0.597(5) -0.108(2) 0.3358(17) 0.152(14) Uani 0.192(8) 1 d D . P B 2
O4A O 0.740(2) -0.065(2) 0.227(4) 0.118(10) Uani 0.192(8) 1 d D . P B 2
O1A O 0.512(2) -0.1646(13) 0.1086(14) 0.060(6) Uani 0.192(8) 1 d D . 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
C1 H1 0.9500 . ?
C1 C2 1.415(4) . ?
C1 C5 1.378(4) 2_755 ?
C2 C2 1.416(5) 2_755 ?
C2 C3 1.424(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.354(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.411(4) . ?
C5 C6 1.496(4) . ?
C6 O5 1.233(4) . ?
C6 N2 1.339(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.514(4) . ?
C7 N2 1.444(4) . ?
C8 C9 1.392(4) . ?
C8 C12 1.387(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(4) . ?
C10 H10 0.9500 . ?
C10 N1 1.343(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(4) . ?
C11 N1 1.348(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 N4 1.438(12) . ?
C13 O7 1.221(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 N4 1.351(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 N4 1.541(16) . ?
O7 Cu1 2.321(9) . ?
C13A H13A 0.9500 . ?
C13A N4A 1.425(10) . ?
C13A O7A 1.128(11) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C14A N4A 1.328(11) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C15A N4A 1.498(9) . ?
O7A Cu1 2.040(5) . ?
Cu1 O6 2.348(10) . ?
Cu1 O6 2.348(10) 2_666 ?
Cu1 O6A 1.991(4) 2_666 ?
Cu1 O6A 1.991(4) . ?
Cu1 N1 2.020(2) . ?
Cu1 N1 2.020(2) 2_666 ?
C16 H16 0.9500 . ?
C16 N3 1.30(2) . ?
C16 O6 1.222(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 N3 1.454(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 N3 1.54(5) . ?
C16A H16A 0.9500 . ?
C16A N3A 1.321(10) . ?
C16A O6A 1.246(9) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C17A N3A 1.467(8) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C18A N3A 1.40(2) . ?
Cl1 O1 1.470(3) . ?
Cl1 O2 1.411(5) . ?
Cl1 O3 1.385(4) . ?
Cl1 O4 1.388(5) . ?
Cl1 O2A 1.413(13) . ?
Cl1 O3A 1.351(14) . ?
Cl1 O4A 1.470(16) . ?
Cl1 O1A 1.387(11) . ?
N2 H2 0.8800 . ?

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
C2 C1 H1 119.9 . . ?
C5 C1 H1 119.9 2_755 . ?
C5 C1 C2 120.3(3) 2_755 . ?
C1 C2 C2 119.1(3) . 2_755 ?
C1 C2 C3 121.7(2) . . ?
C2 C2 C3 119.2(3) 2_755 . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C1 C5 C4 120.1(3) 2_755 . ?
C1 C5 C6 122.0(3) 2_755 . ?
C4 C5 C6 117.8(2) . . ?
O5 C6 C5 121.3(3) . . ?
O5 C6 N2 122.1(3) . . ?
N2 C6 C5 116.6(2) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
N2 C7 H7A 108.8 . . ?
N2 C7 H7B 108.8 . . ?
N2 C7 C8 113.6(2) . . ?
C9 C8 C7 121.6(3) . . ?
C12 C8 C7 120.8(3) . . ?
C12 C8 C9 117.5(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 118.4 . . ?
N1 C10 C9 123.2(3) . . ?
N1 C10 H10 118.4 . . ?
C12 C11 H11 118.7 . . ?
N1 C11 H11 118.7 . . ?
N1 C11 C12 122.5(3) . . ?
C8 C12 H12 120.0 . . ?
C11 C12 C8 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
N4 C13 H13 127.5 . . ?
O7 C13 H13 127.5 . . ?
O7 C13 N4 105.0(11) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
C13 N4 C15 121.8(11) . . ?
C14 N4 C13 126.2(15) . . ?
C14 N4 C15 111.9(13) . . ?
C13 O7 Cu1 138.6(7) . . ?
N4A C13A H13A 120.2 . . ?
O7A C13A H13A 120.2 . . ?
O7A C13A N4A 119.7(9) . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N4A C14A H14D 109.5 . . ?
N4A C14A H14E 109.5 . . ?
N4A C14A H14F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
N4A C15A H15D 109.5 . . ?
N4A C15A H15E 109.5 . . ?
N4A C15A H15F 109.5 . . ?
C13A N4A C15A 109.9(8) . . ?
C14A N4A C13A 130.2(9) . . ?
C14A N4A C15A 120.0(8) . . ?
C13A O7A Cu1 124.5(6) . . ?
O7 Cu1 O7 180.0(5) 2_666 . ?
O7 Cu1 O6 71.7(4) . . ?
O7 Cu1 O6 108.3(4) 2_666 . ?
O7A Cu1 O7 163.4(2) . 2_666 ?
O7A Cu1 O7 16.6(2) 2_666 2_666 ?
O7A Cu1 O7A 180.0 2_666 . ?
O7A Cu1 O6 91.7(4) . 2_666 ?
O7A Cu1 O6 88.2(4) 2_666 2_666 ?
O6A Cu1 O7 89.5(2) 2_666 2_666 ?
O6A Cu1 O7 90.5(2) . 2_666 ?
O6A Cu1 O7A 106.0(3) . . ?
O6A Cu1 O7A 74.0(3) . 2_666 ?
O6A Cu1 O7A 74.0(3) 2_666 . ?
O6A Cu1 O7A 106.0(3) 2_666 2_666 ?
O6A Cu1 O6 17.8(3) 2_666 2_666 ?
O6A Cu1 O6 162.2(3) . 2_666 ?
O6A Cu1 O6A 180.0 2_666 . ?
O6A Cu1 N1 91.05(13) . . ?
O6A Cu1 N1 88.95(13) . 2_666 ?
O6A Cu1 N1 91.05(13) 2_666 2_666 ?
O6A Cu1 N1 88.95(13) 2_666 . ?
N1 Cu1 O7 90.5(2) 2_666 2_666 ?
N1 Cu1 O7 89.5(2) . 2_666 ?
N1 Cu1 O7 90.5(2) . . ?
N1 Cu1 O7 89.5(2) 2_666 . ?
N1 Cu1 O7A 89.64(16) 2_666 2_666 ?
N1 Cu1 O7A 90.36(16) . 2_666 ?
N1 Cu1 O7A 90.36(16) 2_666 . ?
N1 Cu1 O7A 89.64(16) . . ?
N1 Cu1 O6 87.8(3) . 2_666 ?
N1 Cu1 O6 87.8(3) 2_666 . ?
N1 Cu1 O6 92.2(3) 2_666 2_666 ?
N1 Cu1 O6 92.2(3) . . ?
N1 Cu1 N1 180.00(14) . 2_666 ?
N3 C16 H16 116.2 . . ?
O6 C16 H16 116.2 . . ?
O6 C16 N3 127.5(12) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
C16 N3 C17 122.4(14) . . ?
C16 N3 C18 122.5(19) . . ?
C17 N3 C18 115(2) . . ?
C16 O6 Cu1 136.6(9) . . ?
N3A C16A H16A 118.4 . . ?
O6A C16A H16A 118.4 . . ?
O6A C16A N3A 123.3(8) . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N3A C17A H17D 109.5 . . ?
N3A C17A H17E 109.5 . . ?
N3A C17A H17F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N3A C18A H18D 109.5 . . ?
N3A C18A H18E 109.5 . . ?
N3A C18A H18F 109.5 . . ?
C16A N3A C17A 120.5(8) . . ?
C16A N3A C18A 122.1(11) . . ?
C18A N3A C17A 117.3(10) . . ?
C16A O6A Cu1 125.5(4) . . ?
O2 Cl1 O1 106.5(3) . . ?
O3 Cl1 O1 108.4(3) . . ?
O3 Cl1 O2 112.4(4) . . ?
O3 Cl1 O4 114.4(5) . . ?
O4 Cl1 O1 103.7(3) . . ?
O4 Cl1 O2 110.8(5) . . ?
O2A Cl1 O4A 91.3(16) . . ?
O3A Cl1 O2A 116.2(12) . . ?
O3A Cl1 O4A 95(2) . . ?
O3A Cl1 O1A 123.3(13) . . ?
O1A Cl1 O2A 118.7(11) . . ?
O1A Cl1 O4A 96.8(14) . . ?
C10 N1 C11 117.4(3) . . ?
C10 N1 Cu1 121.6(2) . . ?
C11 N1 Cu1 120.80(19) . . ?
C6 N2 C7 120.1(2) . . ?
C6 N2 H2 119.9 . . ?
C7 N2 H2 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
C1 C2 C3 C4 -179.4(3) . . . . ?
C1 C5 C6 O5 154.2(3) 2_755 . . . ?
C1 C5 C6 N2 -25.9(4) 2_755 . . . ?
C2 C2 C3 C4 0.0(5) 2_755 . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C3 C4 C5 C1 2.6(4) . . . 2_755 ?
C3 C4 C5 C6 -178.4(3) . . . . ?
C4 C5 C6 O5 -24.8(4) . . . . ?
C4 C5 C6 N2 155.1(3) . . . . ?
C5 C1 C2 C2 -0.5(5) 2_755 . . 2_755 ?
C5 C1 C2 C3 179.0(3) 2_755 . . . ?
C5 C6 N2 C7 177.7(2) . . . . ?
C7 C8 C9 C10 179.4(3) . . . . ?
C7 C8 C12 C11 -180.0(3) . . . . ?
C8 C7 N2 C6 -81.9(3) . . . . ?
C8 C9 C10 N1 0.2(5) . . . . ?
C9 C8 C12 C11 1.2(4) . . . . ?
C9 C10 N1 C11 1.9(4) . . . . ?
C9 C10 N1 Cu1 -173.5(2) . . . . ?
C12 C8 C9 C10 -1.7(4) . . . . ?
C12 C11 N1 C10 -2.5(4) . . . . ?
C12 C11 N1 Cu1 173.0(2) . . . . ?
N4 C13 O7 Cu1 136.6(11) . . . . ?
O7 C13 N4 C14 164.5(17) . . . . ?
O7 C13 N4 C15 -11.5(18) . . . . ?
N4A C13A O7A Cu1 -161.9(6) . . . . ?
O7A C13A N4A C14A -1.4(16) . . . . ?
O7A C13A N4A C15A 179.3(8) . . . . ?
N3 C16 O6 Cu1 177.3(11) . . . . ?
O6 C16 N3 C17 -180.0(13) . . . . ?
O6 C16 N3 C18 -2(3) . . . . ?
N3A C16A O6A Cu1 170.4(6) . . . . ?
O6A C16A N3A C17A 1.2(12) . . . . ?
O6A C16A N3A C18A 177.6(9) . . . . ?
O5 C6 N2 C7 -2.4(4) . . . . ?
N1 C11 C12 C8 1.0(4) . . . . ?
N2 C7 C8 C9 -30.6(4) . . . . ?
N2 C7 C8 C12 150.6(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 1.119
_oxdiff_exptl_absorpt_empirical_full_min 0.885
####################################################################### 
# 
# 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_gndu024
_database_code_depnum_ccdc_archive 'CCDC 2236996'
loop_
_audit_author_name
_audit_author_address
'Love Karan Rana'
;Guru nanak Dev University, amritsar
India
;
_audit_update_record             
;
2023-01-25 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_audit_creation_date             2023-01-19
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
love.karan@uqtr.ca
_chemical_name_common            ?
_chemical_name_systematic        L2
_chemical_formula_moiety         'C24 H20 N4 O2'
_chemical_formula_sum            'C24 H20 N4 O2'
_chemical_formula_weight         396.44
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.7788(9)
_cell_length_b                   10.0719(10)
_cell_length_c                   11.6525(15)
_cell_angle_alpha                103.639(10)
_cell_angle_beta                 98.532(9)
_cell_angle_gamma                113.079(9)
_cell_volume                     988.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1895
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      30.1480
_cell_measurement_theta_min      3.7200
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needles
_exptl_crystal_F_000             416
_exptl_crystal_preparation       'slow evaporation'
_exptl_crystal_recrystallization_method 'In methanol'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7397
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.162
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   52.00   88.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597   57.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega  -18.00   43.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -99.0000   90.0000 61

#__ type_ start__ end____ width___ exp.time_
  3 omega   33.00   72.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597   57.0000   30.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega   28.00   67.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -99.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
  5 omega   -1.00   67.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -99.0000  -30.0000 68

#__ type_ start__ end____ width___ exp.time_
  6 omega   26.00   62.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -99.0000  120.0000 36

#__ type_ start__ end____ width___ exp.time_
  7 omega   50.00   78.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597 -118.0000   69.0000 28

#__ type_ start__ end____ width___ exp.time_
  8 omega    9.00   97.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597   37.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  9 omega  -47.00   24.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -19.0000   90.0000 71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0642905000
_diffrn_orient_matrix_UB_12      0.0253731000
_diffrn_orient_matrix_UB_13      -0.0244364000
_diffrn_orient_matrix_UB_21      0.0506875000
_diffrn_orient_matrix_UB_22      0.0266091000
_diffrn_orient_matrix_UB_23      0.0593954000
_diffrn_orient_matrix_UB_31      0.0005243000
_diffrn_orient_matrix_UB_32      -0.0720492000
_diffrn_orient_matrix_UB_33      -0.0102629000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1885
_reflns_number_total             3465
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0911
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1755P)²+0.4870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3047
_refine_ls_wR_factor_ref         0.3399
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), C3(H3A), C8(H8), C4(H4), C6(H6), C9(H9), C1(H1A), C21(H21),
 C17(H17), C22(H22), C23(H23), C16(H16), C24(H24), C14(H14), C15(H15)
;
_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
O2 O -0.0061(3) 0.7038(3) 0.3387(3) 0.0545(8) Uani 1 1 d . . . . .
O1 O 1.0062(3) 0.7999(3) 0.6702(3) 0.0514(8) Uani 1 1 d . . . . .
N1 N 1.0312(4) 1.0340(3) 0.6800(3) 0.0434(8) Uani 1 1 d . . . . .
H1 H 0.985182 1.088037 0.659816 0.052 Uiso 1 1 calc R U . . .
N3 N -0.0290(4) 0.4678(3) 0.3189(3) 0.0428(8) Uani 1 1 d . . . . .
H3 H 0.017853 0.412440 0.334024 0.051 Uiso 1 1 calc R U . . .
C11 C 0.9489(4) 0.8825(4) 0.6474(3) 0.0384(9) Uani 1 1 d . . . . .
C18 C 0.0522(4) 0.6197(4) 0.3563(3) 0.0378(9) Uani 1 1 d . . . . .
C7 C 0.2187(4) 0.6837(4) 0.4234(3) 0.0364(9) Uani 1 1 d . . . . .
C5 C 0.4680(4) 0.6807(4) 0.4533(3) 0.0352(8) Uani 1 1 d . . . . .
C3 C 0.7155(4) 0.6761(4) 0.4857(3) 0.0404(9) Uani 1 1 d . . . . .
H3A H 0.777373 0.626047 0.465247 0.049 Uiso 1 1 calc R U . . .
C10 C 0.5330(4) 0.8222(4) 0.5507(3) 0.0371(9) Uani 1 1 d . . . . .
C2 C 0.7823(4) 0.8181(4) 0.5809(3) 0.0375(9) Uani 1 1 d . . . . .
C8 C 0.2847(4) 0.8264(4) 0.5183(3) 0.0401(9) Uani 1 1 d . . . . .
H8 H 0.222783 0.876616 0.538100 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5636(4) 0.6103(4) 0.4230(3) 0.0419(9) Uani 1 1 d . . . . .
H4 H 0.521535 0.516214 0.358206 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3087(4) 0.6130(4) 0.3918(3) 0.0385(9) Uani 1 1 d . . . . .
H6 H 0.263899 0.517733 0.328050 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4368(4) 0.8917(4) 0.5810(3) 0.0422(9) Uani 1 1 d . . . . .
H9 H 0.478731 0.985473 0.646191 0.051 Uiso 1 1 calc R U . . .
C19 C -0.1924(4) 0.3912(4) 0.2538(3) 0.0451(10) Uani 1 1 d . . . . .
H19A H -0.235116 0.466236 0.266340 0.054 Uiso 1 1 calc R U . . .
H19B H -0.247423 0.311835 0.289036 0.054 Uiso 1 1 calc R U . . .
C20 C -0.2219(4) 0.3181(4) 0.1180(3) 0.0421(10) Uani 1 1 d . . . . .
C1 C 0.6918(4) 0.8888(4) 0.6116(3) 0.0385(9) Uani 1 1 d . . . . .
H1A H 0.736863 0.984379 0.675092 0.046 Uiso 1 1 calc R U . . .
C12 C 1.1917(4) 1.1119(4) 0.7467(4) 0.0468(10) Uani 1 1 d . . . . .
H12A H 1.246224 1.192191 0.712093 0.056 Uiso 1 1 calc R U . . .
H12B H 1.236086 1.038283 0.734105 0.056 Uiso 1 1 calc R U . . .
N4 N -0.2802(5) 0.1810(6) -0.1343(4) 0.0811(14) Uani 1 1 d . . . . .
N2 N 1.2896(6) 1.3249(5) 1.1365(4) 0.0813(14) Uani 1 1 d . . . . .
C13 C 1.2217(4) 1.1847(4) 0.8834(4) 0.0442(10) Uani 1 1 d . . . . .
C21 C -0.1902(5) 0.4022(5) 0.0416(4) 0.0612(12) Uani 1 1 d . . . . .
H21 H -0.146201 0.510280 0.073499 0.073 Uiso 1 1 calc R U . . .
C17 C 1.1091(5) 1.1688(5) 0.9425(4) 0.0649(13) Uani 1 1 d . . . . .
H17 H 1.003660 1.109246 0.897685 0.078 Uiso 1 1 calc R U . . .
C22 C -0.2219(6) 0.3312(6) -0.0824(4) 0.0776(15) Uani 1 1 d . . . . .
H22 H -0.200779 0.393199 -0.133789 0.093 Uiso 1 1 calc R U . . .
C23 C -0.3096(6) 0.1002(6) -0.0595(5) 0.0797(16) Uani 1 1 d . . . . .
H23 H -0.352148 -0.007527 -0.093920 0.096 Uiso 1 1 calc R U . . .
C16 C 1.1479(6) 1.2390(6) 1.0672(5) 0.0782(16) Uani 1 1 d . . . . .
H16 H 1.066446 1.224046 1.105723 0.094 Uiso 1 1 calc R U . . .
C24 C -0.2831(6) 0.1611(5) 0.0657(4) 0.0674(13) Uani 1 1 d . . . . .
H24 H -0.306363 0.096546 0.114941 0.081 Uiso 1 1 calc R U . . .
C14 C 1.3714(5) 1.2744(6) 0.9532(4) 0.0802(17) Uani 1 1 d . . . . .
H14 H 1.454738 1.290594 0.916746 0.096 Uiso 1 1 calc R U . . .
C15 C 1.3986(7) 1.3409(7) 1.0779(5) 0.096(2) Uani 1 1 d . . . . .
H15 H 1.502823 1.402501 1.124892 0.115 Uiso 1 1 calc R U . . .


_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
O2 C18 1.229(4) . ?
O1 C11 1.226(4) . ?
N1 H1 0.8800 . ?
N1 C11 1.339(5) . ?
N1 C12 1.438(5) . ?
N3 H3 0.8800 . ?
N3 C18 1.339(5) . ?
N3 C19 1.457(4) . ?
C11 C2 1.495(5) . ?
C18 C7 1.497(5) . ?
C7 C8 1.420(5) . ?
C7 C6 1.371(5) . ?
C5 C10 1.427(5) . ?
C5 C4 1.415(5) . ?
C5 C6 1.418(5) . ?
C3 H3A 0.9500 . ?
C3 C2 1.417(5) . ?
C3 C4 1.362(5) . ?
C10 C9 1.414(5) . ?
C10 C1 1.413(5) . ?
C2 C1 1.374(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(5) . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C9 H9 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.509(5) . ?
C20 C21 1.356(6) . ?
C20 C24 1.388(5) . ?
C1 H1A 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.518(5) . ?
N4 C22 1.330(7) . ?
N4 C23 1.316(7) . ?
N2 C16 1.311(7) . ?
N2 C15 1.327(7) . ?
C13 C17 1.361(6) . ?
C13 C14 1.373(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.378(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.383(7) . ?
C16 H16 0.9500 . ?
C24 H24 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.384(7) . ?
C15 H15 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
C11 N1 H1 118.7 . . ?
C11 N1 C12 122.6(3) . . ?
C12 N1 H1 118.7 . . ?
C18 N3 H3 119.0 . . ?
C18 N3 C19 122.1(3) . . ?
C19 N3 H3 119.0 . . ?
O1 C11 N1 122.2(3) . . ?
O1 C11 C2 121.2(3) . . ?
N1 C11 C2 116.5(3) . . ?
O2 C18 N3 122.4(3) . . ?
O2 C18 C7 121.1(3) . . ?
N3 C18 C7 116.6(3) . . ?
C8 C7 C18 117.6(3) . . ?
C6 C7 C18 122.2(3) . . ?
C6 C7 C8 120.1(3) . . ?
C4 C5 C10 119.0(3) . . ?
C4 C5 C6 122.0(3) . . ?
C6 C5 C10 119.0(3) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C4 C3 C2 120.9(3) . . ?
C9 C10 C5 118.8(3) . . ?
C1 C10 C5 118.7(3) . . ?
C1 C10 C9 122.5(3) . . ?
C3 C2 C11 118.2(3) . . ?
C1 C2 C11 122.4(3) . . ?
C1 C2 C3 119.4(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 H9 119.4 . . ?
N3 C19 H19A 109.0 . . ?
N3 C19 H19B 109.0 . . ?
N3 C19 C20 112.8(3) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C21 C20 C19 121.7(4) . . ?
C21 C20 C24 116.9(4) . . ?
C24 C20 C19 121.3(4) . . ?
C10 C1 H1A 119.4 . . ?
C2 C1 C10 121.3(3) . . ?
C2 C1 H1A 119.4 . . ?
N1 C12 H12A 108.7 . . ?
N1 C12 H12B 108.7 . . ?
N1 C12 C13 114.3(3) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C23 N4 C22 115.7(4) . . ?
C16 N2 C15 115.1(4) . . ?
C17 C13 C12 124.2(4) . . ?
C17 C13 C14 117.0(4) . . ?
C14 C13 C12 118.8(4) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.1(4) . . ?
C22 C21 H21 119.9 . . ?
C13 C17 H17 120.0 . . ?
C13 C17 C16 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
N4 C22 C21 123.8(5) . . ?
N4 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
N4 C23 H23 117.7 . . ?
N4 C23 C24 124.6(5) . . ?
C24 C23 H23 117.7 . . ?
N2 C16 C17 124.5(5) . . ?
N2 C16 H16 117.7 . . ?
C17 C16 H16 117.7 . . ?
C20 C24 H24 120.6 . . ?
C23 C24 C20 118.8(5) . . ?
C23 C24 H24 120.6 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.7(5) . . ?
C15 C14 H14 120.7 . . ?
N2 C15 C14 124.8(5) . . ?
N2 C15 H15 117.6 . . ?
C14 C15 H15 117.6 . . ?

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
O2 C18 C7 C8 33.1(5) . . . . ?
O2 C18 C7 C6 -143.5(4) . . . . ?
O1 C11 C2 C3 -37.0(5) . . . . ?
O1 C11 C2 C1 140.6(4) . . . . ?
N1 C11 C2 C3 142.7(4) . . . . ?
N1 C11 C2 C1 -39.6(5) . . . . ?
N1 C12 C13 C17 5.5(6) . . . . ?
N1 C12 C13 C14 -173.6(4) . . . . ?
N3 C18 C7 C8 -145.9(4) . . . . ?
N3 C18 C7 C6 37.5(5) . . . . ?
N3 C19 C20 C21 -73.6(5) . . . . ?
N3 C19 C20 C24 106.6(4) . . . . ?
C11 N1 C12 C13 -99.5(4) . . . . ?
C11 C2 C1 C10 -177.2(3) . . . . ?
C18 N3 C19 C20 103.8(4) . . . . ?
C18 C7 C8 C9 -178.7(3) . . . . ?
C18 C7 C6 C5 176.8(3) . . . . ?
C7 C8 C9 C10 2.2(6) . . . . ?
C5 C10 C9 C8 -0.6(6) . . . . ?
C5 C10 C1 C2 -1.7(6) . . . . ?
C3 C2 C1 C10 0.4(6) . . . . ?
C10 C5 C4 C3 0.1(6) . . . . ?
C10 C5 C6 C7 1.3(5) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C8 C7 C6 C5 0.3(5) . . . . ?
C4 C5 C10 C9 -179.7(3) . . . . ?
C4 C5 C10 C1 1.4(5) . . . . ?
C4 C5 C6 C7 179.8(3) . . . . ?
C4 C3 C2 C11 178.9(3) . . . . ?
C4 C3 C2 C1 1.2(6) . . . . ?
C6 C7 C8 C9 -2.0(6) . . . . ?
C6 C5 C10 C9 -1.2(5) . . . . ?
C6 C5 C10 C1 179.9(3) . . . . ?
C6 C5 C4 C3 -178.4(3) . . . . ?
C9 C10 C1 C2 179.5(3) . . . . ?
C19 N3 C18 O2 0.4(5) . . . . ?
C19 N3 C18 C7 179.3(3) . . . . ?
C19 C20 C21 C22 -178.6(4) . . . . ?
C19 C20 C24 C23 179.1(4) . . . . ?
C20 C21 C22 N4 -1.6(8) . . . . ?
C1 C10 C9 C8 178.2(3) . . . . ?
C12 N1 C11 O1 -1.5(6) . . . . ?
C12 N1 C11 C2 178.7(3) . . . . ?
C12 C13 C17 C16 179.7(4) . . . . ?
C12 C13 C14 C15 179.9(5) . . . . ?
N4 C23 C24 C20 0.4(9) . . . . ?
C13 C17 C16 N2 1.0(9) . . . . ?
C13 C14 C15 N2 -0.1(10) . . . . ?
C21 C20 C24 C23 -0.7(7) . . . . ?
C17 C13 C14 C15 0.7(8) . . . . ?
C22 N4 C23 C24 -0.5(9) . . . . ?
C23 N4 C22 C21 1.1(8) . . . . ?
C16 N2 C15 C14 -0.1(10) . . . . ?
C24 C20 C21 C22 1.3(7) . . . . ?
C14 C13 C17 C16 -1.1(7) . . . . ?
C15 N2 C16 C17 -0.4(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_l5-zn_auto
_database_code_depnum_ccdc_archive 'CCDC 2063340'
loop_
_audit_author_name
_audit_author_address
'Love Karan Rana'
;Guru nanak Dev University, amritsar
India
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_audit_creation_date             2021-02-16
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
love.karan@uqtr.ca
_chemical_name_common            ?
_chemical_name_systematic        Zn-26N3
_chemical_formula_moiety         'C36 H48 N8 O6 Zn, 2(Cl O4)'
_chemical_formula_sum            'C36 H48 Cl2 N8 O14 Zn'
_chemical_formula_weight         953.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H18 N4 O6 Cl2 Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1957(4)
_cell_length_b                   10.9757(6)
_cell_length_c                   11.4963(4)
_cell_angle_alpha                95.177(4)
_cell_angle_beta                 106.101(4)
_cell_angle_gamma                103.357(4)
_cell_volume                     1069.76(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4105
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.7300
_cell_measurement_theta_min      4.1710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_preparation       'Vapour diffusion'
_exptl_crystal_recrystallization_method DMF/EtOH
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7064
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.866
_diffrn_reflns_theta_min         4.058
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0715
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  11.00   1.00   15.00    --  -36.60  35.00  -8.00   52
  2  ω   -106.00 -19.00   1.00   15.00    --  -36.60 -35.00-165.00   87
  3  ω    -13.00  12.00   1.00   15.00    --   36.60 -35.00-165.00   25
  4  ω     18.00  93.00   1.00   15.00    --   36.60  35.00  -8.00   75
  5  ω    103.00 177.00   1.00   22.00    --  107.46  35.00  -8.00   74
  6  ω     59.00 127.00   1.00   22.00    --  107.46 -35.00-165.00   68
  7  ω    -55.00  32.00   1.00   15.00    --  -36.60  38.00 120.00   87
  8  ω     24.00  59.00   1.00   15.00    --   36.60  57.00-150.00   35
  9  ω    -21.00  46.00   1.00   15.00    --   36.60 -77.00   0.00   67
 10  ω     40.00  90.00   1.00   15.00    --   36.60-125.00 -60.00   50
 11  ω     22.00  51.00   1.00   15.00    --   36.60  57.00-180.00   29
 12  ω     38.00  70.00   1.00   15.00    --   36.60 -99.00  90.00   32
 13  ω     96.00 129.00   1.00   22.00    --  107.46 -30.00   0.00   33
 14  ω     39.00  86.00   1.00   22.00    --  107.46 -30.00  90.00   47
 15  ω     65.00 144.00   1.00   22.00    --  107.46 -15.00 -30.00   79
 16  ω     50.00 104.00   1.00   22.00    --  107.46-111.00 150.00   54
 17  ω     44.00 107.00   1.00   22.00    --  107.46 -94.00 -60.00   63
 18  ω     52.00  78.00   1.00   22.00    --  107.46 -30.00   0.00   26
 19  ω    128.00 175.00   1.00   22.00    --  107.46 111.00   0.00   47
 20  ω     77.00 109.00   1.00   22.00    --  107.46-111.00-120.00   32
 21  ω     37.00  63.00   1.00   22.00    --  107.46-111.00-120.00   26
 22  ω     39.00 115.00   1.00   22.00    --  107.46 -45.00 -60.00   76
 23  ω     45.00  80.00   1.00   22.00    --  107.46 -94.00-180.00   35
 24  ω     71.00 109.00   1.00   22.00    --  107.46-111.00  30.00   38
 25  ω    126.00 156.00   1.00   22.00    --  107.46  77.00 120.00   30
 26  ω    102.00 171.00   1.00   22.00    --  107.46  61.00  30.00   69
 27  ω     77.00 128.00   1.00   22.00    --  107.46 -77.00   0.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0426441000
_diffrn_orient_matrix_UB_12      -0.1434619000
_diffrn_orient_matrix_UB_13      0.0040501000
_diffrn_orient_matrix_UB_21      -0.1741661000
_diffrn_orient_matrix_UB_22      -0.0093281000
_diffrn_orient_matrix_UB_23      -0.0639045000
_diffrn_orient_matrix_UB_31      0.0244456000
_diffrn_orient_matrix_UB_32      -0.0269604000
_diffrn_orient_matrix_UB_33      -0.1260875000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3543
_reflns_number_total             4059
_reflns_odcompleteness_completeness 99.26
_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 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4059
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²+0.6202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1064
_refine_special_details          
'The structure was refined by ShelXL refinement program. No disorder was observed in perchlorate anions.'
_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:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C17(H17), C11(H11), C9(H9), C4(H4), C2(H2A), C12(H12), C5(H5), C1(H1),
  C13(H13)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C15(H15A,H15B,
 H15C)
;
_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 0.500000 0.500000 0.000000 0.02000(13) Uani 1 2 d S . P . .
Cl1 Cl 0.57600(7) 0.91848(5) 0.72787(6) 0.03100(16) Uani 1 1 d . . . . .
O3 O 0.57971(18) 0.34183(14) 0.04092(15) 0.0228(3) Uani 1 1 d . . . . .
O2 O 0.26951(19) 0.38452(15) -0.07198(16) 0.0263(4) Uani 1 1 d . . . . .
O1 O -0.02347(19) 0.56443(15) 0.35193(15) 0.0252(3) Uani 1 1 d . . . . .
N4 N 0.7714(2) 0.25028(17) 0.12605(17) 0.0216(4) Uani 1 1 d . . . . .
O4 O 0.4269(2) 0.8293(2) 0.70809(19) 0.0457(5) Uani 1 1 d . . . . .
N1 N 0.4483(2) 0.52234(18) 0.17199(18) 0.0230(4) Uani 1 1 d . . . . .
O5 O 0.6812(2) 0.90197(19) 0.8411(2) 0.0444(5) Uani 1 1 d . . . . .
N2 N 0.2097(2) 0.65412(18) 0.49606(18) 0.0228(4) Uani 1 1 d . . . . .
H2 H 0.268006 0.718901 0.550229 0.027 Uiso 1 1 calc R U . . .
N3 N 0.0731(2) 0.20350(19) -0.12940(19) 0.0266(4) Uani 1 1 d . . . . .
O6 O 0.5611(3) 1.0442(2) 0.7386(2) 0.0594(7) Uani 1 1 d . . . . .
C17 C 0.7104(3) 0.3476(2) 0.1154(2) 0.0210(4) Uani 1 1 d . . . . .
H17 H 0.767484 0.424737 0.165753 0.025 Uiso 1 1 calc R U . . .
C8 C 0.0206(3) 0.7773(2) 0.44792(19) 0.0194(4) Uani 1 1 d . . . . .
C11 C -0.1420(3) 0.7702(2) 0.4127(2) 0.0217(4) Uani 1 1 d . . . . .
H11 H -0.215316 0.692733 0.377009 0.026 Uiso 1 1 calc R U . . .
C7 C 0.0663(3) 0.6564(2) 0.4274(2) 0.0207(4) Uani 1 1 d . . . . .
C3 C 0.3316(3) 0.5377(2) 0.3723(2) 0.0219(5) Uani 1 1 d . . . . .
C9 C 0.1296(3) 0.8922(2) 0.4971(2) 0.0216(4) Uani 1 1 d . . . . .
H9 H 0.236057 0.896604 0.517834 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3891(3) 0.6460(2) 0.3276(2) 0.0234(5) Uani 1 1 d . . . . .
H4 H 0.390795 0.725671 0.364207 0.028 Uiso 1 1 calc R U . . .
C2 C 0.3374(3) 0.4221(2) 0.3162(2) 0.0240(5) Uani 1 1 d . . . . .
H2A H 0.302832 0.347659 0.345043 0.029 Uiso 1 1 calc R U . . .
C12 C -0.1917(3) 0.8765(2) 0.4308(2) 0.0225(5) Uani 1 1 d . . . . .
H12 H -0.298678 0.870278 0.408471 0.027 Uiso 1 1 calc R U . . .
C6 C 0.2669(3) 0.5435(2) 0.4796(2) 0.0234(5) Uani 1 1 d . . . . .
H6A H 0.181628 0.467768 0.467238 0.028 Uiso 1 1 calc R U . . .
H6B H 0.348692 0.543367 0.553932 0.028 Uiso 1 1 calc R U . . .
C10 C 0.0820(3) 1.0039(2) 0.5167(2) 0.0210(4) Uani 1 1 d . . . . .
C5 C 0.4442(3) 0.6336(2) 0.2273(2) 0.0251(5) Uani 1 1 d . . . . .
H5 H 0.480223 0.706606 0.196993 0.030 Uiso 1 1 calc R U . . .
C1 C 0.3949(3) 0.4186(2) 0.2174(2) 0.0246(5) Uani 1 1 d . . . . .
H1 H 0.396726 0.340252 0.180362 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2223(3) 0.2683(2) -0.0996(2) 0.0251(5) Uani 1 1 d . . . . .
H13 H 0.296219 0.222958 -0.099464 0.030 Uiso 1 1 calc R U . . .
O7 O 0.6348(4) 0.8911(3) 0.6302(3) 0.0791(9) Uani 1 1 d . . . . .
C16 C 0.6852(3) 0.1255(2) 0.0546(3) 0.0353(6) Uani 1 1 d . . . . .
H16A H 0.658808 0.068115 0.108396 0.053 Uiso 1 1 calc R U . . .
H16B H 0.749129 0.094606 0.012063 0.053 Uiso 1 1 calc R U . . .
H16C H 0.590679 0.131458 -0.003918 0.053 Uiso 1 1 calc R U . . .
C14 C -0.0477(3) 0.2691(3) -0.1308(3) 0.0346(6) Uani 1 1 d . . . . .
H14A H -0.055555 0.284091 -0.049467 0.052 Uiso 1 1 calc R U . . .
H14B H -0.146659 0.217837 -0.185316 0.052 Uiso 1 1 calc R U . . .
H14C H -0.020512 0.348783 -0.158483 0.052 Uiso 1 1 calc R U . . .
C18 C 0.9209(3) 0.2601(2) 0.2179(2) 0.0294(5) Uani 1 1 d . . . . .
H18A H 0.965428 0.346107 0.259990 0.044 Uiso 1 1 calc R U . . .
H18B H 0.991592 0.235821 0.178407 0.044 Uiso 1 1 calc R U . . .
H18C H 0.904285 0.204884 0.275890 0.044 Uiso 1 1 calc R U . . .
C15 C 0.0250(3) 0.0665(3) -0.1655(3) 0.0398(6) Uani 1 1 d . . . . .
H15A H 0.114987 0.036677 -0.166494 0.060 Uiso 1 1 calc R U . . .
H15B H -0.050469 0.044209 -0.246001 0.060 Uiso 1 1 calc R U . . .
H15C H -0.021395 0.027932 -0.108021 0.060 Uiso 1 1 calc R U . . .


_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 O3 2.0776(15) 2_665 ?
Zn1 O3 2.0776(15) . ?
Zn1 O2 2.0929(16) . ?
Zn1 O2 2.0929(16) 2_665 ?
Zn1 N1 2.1641(19) . ?
Zn1 N1 2.1641(19) 2_665 ?
Cl1 O4 1.434(2) . ?
Cl1 O5 1.445(2) . ?
Cl1 O6 1.416(2) . ?
Cl1 O7 1.412(2) . ?
O3 C17 1.251(3) . ?
O2 C13 1.230(3) . ?
O1 C7 1.230(3) . ?
N4 C17 1.317(3) . ?
N4 C16 1.453(3) . ?
N4 C18 1.457(3) . ?
N1 C5 1.339(3) . ?
N1 C1 1.342(3) . ?
N2 H2 0.8600 . ?
N2 C7 1.343(3) . ?
N2 C6 1.448(3) . ?
N3 C13 1.323(3) . ?
N3 C14 1.454(3) . ?
N3 C15 1.452(3) . ?
C17 H17 0.9300 . ?
C8 C11 1.418(3) . ?
C8 C7 1.500(3) . ?
C8 C9 1.375(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(3) . ?
C3 C4 1.388(3) . ?
C3 C2 1.390(3) . ?
C3 C6 1.513(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.413(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(3) . ?
C2 H2A 0.9300 . ?
C2 C1 1.381(3) . ?
C12 H12 0.9300 . ?
C12 C10 1.419(3) 2_576 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C10 C10 1.428(4) 2_576 ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?
C13 H13 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
O3 Zn1 O3 180.0 2_665 . ?
O3 Zn1 O2 89.88(6) 2_665 . ?
O3 Zn1 O2 90.12(6) 2_665 2_665 ?
O3 Zn1 O2 90.12(6) . . ?
O3 Zn1 O2 89.88(6) . 2_665 ?
O3 Zn1 N1 91.49(7) 2_665 2_665 ?
O3 Zn1 N1 88.51(7) 2_665 . ?
O3 Zn1 N1 88.51(7) . 2_665 ?
O3 Zn1 N1 91.49(7) . . ?
O2 Zn1 O2 180.0 2_665 . ?
O2 Zn1 N1 94.29(7) 2_665 . ?
O2 Zn1 N1 85.71(7) 2_665 2_665 ?
O2 Zn1 N1 94.29(7) . 2_665 ?
O2 Zn1 N1 85.71(7) . . ?
N1 Zn1 N1 180.00(9) 2_665 . ?
O4 Cl1 O5 107.31(12) . . ?
O6 Cl1 O4 110.41(15) . . ?
O6 Cl1 O5 109.41(13) . . ?
O7 Cl1 O4 109.11(16) . . ?
O7 Cl1 O5 109.20(17) . . ?
O7 Cl1 O6 111.31(17) . . ?
C17 O3 Zn1 123.77(14) . . ?
C13 O2 Zn1 129.31(16) . . ?
C17 N4 C16 121.2(2) . . ?
C17 N4 C18 121.43(19) . . ?
C16 N4 C18 117.16(19) . . ?
C5 N1 Zn1 123.14(16) . . ?
C5 N1 C1 116.9(2) . . ?
C1 N1 Zn1 119.24(15) . . ?
C7 N2 H2 119.8 . . ?
C7 N2 C6 120.50(19) . . ?
C6 N2 H2 119.7 . . ?
C13 N3 C14 120.4(2) . . ?
C13 N3 C15 121.2(2) . . ?
C15 N3 C14 118.4(2) . . ?
O3 C17 N4 123.4(2) . . ?
O3 C17 H17 118.3 . . ?
N4 C17 H17 118.3 . . ?
C11 C8 C7 117.51(19) . . ?
C9 C8 C11 120.0(2) . . ?
C9 C8 C7 122.5(2) . . ?
C8 C11 H11 119.8 . . ?
C12 C11 C8 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
O1 C7 N2 122.1(2) . . ?
O1 C7 C8 121.5(2) . . ?
N2 C7 C8 116.43(19) . . ?
C4 C3 C2 117.7(2) . . ?
C4 C3 C6 122.0(2) . . ?
C2 C3 C6 120.3(2) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.9(2) . . ?
C10 C9 H9 119.6 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 C3 119.4(2) . . ?
C1 C2 H2A 120.3 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C10 120.8(2) . 2_576 ?
C10 C12 H12 119.6 2_576 . ?
N2 C6 C3 113.46(19) . . ?
N2 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C3 C6 H6A 108.9 . . ?
C3 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C9 C10 C12 122.2(2) . 2_576 ?
C9 C10 C10 119.0(3) . 2_576 ?
C12 C10 C10 118.9(3) 2_576 2_576 ?
N1 C5 C4 123.6(2) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N1 C1 C2 123.4(2) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
O2 C13 N3 124.2(2) . . ?
O2 C13 H13 117.9 . . ?
N3 C13 H13 117.9 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 O3 C17 N4 -168.33(16) . . . . ?
Zn1 O2 C13 N3 170.73(17) . . . . ?
Zn1 N1 C5 C4 170.23(18) . . . . ?
Zn1 N1 C1 C2 -170.29(18) . . . . ?
C8 C11 C12 C10 1.0(3) . . . 2_576 ?
C8 C9 C10 C12 178.9(2) . . . 2_576 ?
C8 C9 C10 C10 -0.7(4) . . . 2_576 ?
C11 C8 C7 O1 21.7(3) . . . . ?
C11 C8 C7 N2 -158.0(2) . . . . ?
C11 C8 C9 C10 1.9(3) . . . . ?
C7 N2 C6 C3 80.9(3) . . . . ?
C7 C8 C11 C12 178.9(2) . . . . ?
C7 C8 C9 C10 -179.1(2) . . . . ?
C3 C4 C5 N1 -1.5(4) . . . . ?
C3 C2 C1 N1 0.8(4) . . . . ?
C9 C8 C11 C12 -2.1(3) . . . . ?
C9 C8 C7 O1 -157.4(2) . . . . ?
C9 C8 C7 N2 22.9(3) . . . . ?
C4 C3 C2 C1 -1.9(3) . . . . ?
C4 C3 C6 N2 24.6(3) . . . . ?
C2 C3 C4 C5 2.2(3) . . . . ?
C2 C3 C6 N2 -156.5(2) . . . . ?
C6 N2 C7 O1 2.7(3) . . . . ?
C6 N2 C7 C8 -177.59(18) . . . . ?
C6 C3 C4 C5 -178.9(2) . . . . ?
C6 C3 C2 C1 179.1(2) . . . . ?
C5 N1 C1 C2 0.0(3) . . . . ?
C1 N1 C5 C4 0.3(3) . . . . ?
C16 N4 C17 O3 -3.1(3) . . . . ?
C14 N3 C13 O2 -0.2(4) . . . . ?
C18 N4 C17 O3 -177.2(2) . . . . ?
C15 N3 C13 O2 177.6(2) . . . . ?

_olex2_exptl_crystal_mounting_method 
'Single crystal was mounted on a loop fiber and the X-ray data  using a Rigaku New Gemini, Dual, four circle diffractometer equipped with a EosS2 Detector, graphite monochromator and a fine-focus sealed X-ray tube. The Cu K\a radiations were used for the analysis and the crystal-to-detector distance'
_olex2_submission_original_sample_id Zn-26N3
_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 3.190
_oxdiff_exptl_absorpt_empirical_full_min 0.746
