# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_t503_150k
_database_code_depnum_ccdc_archive 'CCDC 1997852'
loop_
_audit_author_name
_audit_author_address
'Vladislav Komarov'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2020-04-19 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_audit_creation_date             2019-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H27 Cl2 N3 O Zn'
_chemical_formula_sum            'C26 H27 Cl2 N3 O Zn'
_chemical_formula_weight         533.77
_chemical_absolute_configuration ad
_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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.1145(2)
_cell_length_b                   11.1511(3)
_cell_length_c                   26.8325(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2427.96(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.697
_shelx_estimated_absorpt_T_min   0.590
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0547 before and 0.0451 after correction. The Ratio of minimum to maximum transmission is 0.8929. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.31
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            28228
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.541
_diffrn_reflns_theta_min         1.518
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                6694
_reflns_number_total             7386
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 2610 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         7386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.036
_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)+(0.0314P)²+0.1106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0634
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
 C24(H24), C25(H25), C26(H26)
2.d X=CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.24477(3) 0.52443(2) 0.30529(2) 0.01794(7) Uani 1 1 d . . . . .
Cl1 Cl 0.03034(7) 0.40796(5) 0.32569(2) 0.02621(13) Uani 1 1 d . . . . .
Cl2 Cl 0.31602(7) 0.51761(5) 0.22490(2) 0.02270(11) Uani 1 1 d . . . . .
O1 O -0.0758(2) 0.72522(16) 0.36635(6) 0.0258(4) Uani 1 1 d . . . . .
N1 N 0.3386(2) 0.65998(16) 0.35131(6) 0.0149(4) Uani 1 1 d . . . . .
N2 N 0.4274(2) 0.42960(17) 0.34492(7) 0.0173(4) Uani 1 1 d . . . . .
N3 N 0.0646(2) 0.72729(18) 0.29328(7) 0.0180(4) Uani 1 1 d . . . . .
H3 H 0.048(3) 0.731(2) 0.2633(10) 0.022 Uiso 1 1 d R . . . .
C1 C 0.1887(3) 0.81848(18) 0.30749(8) 0.0159(4) Uani 1 1 d . . . . .
C2 C 0.2932(2) 0.77618(19) 0.35133(8) 0.0156(4) Uani 1 1 d . . . . .
C3 C 0.3556(3) 0.85789(19) 0.38624(8) 0.0162(4) Uani 1 1 d . . . . .
C4 C 0.3010(3) 0.98905(19) 0.38795(8) 0.0190(4) Uani 1 1 d . . . . .
H4 H 0.4021 1.0384 0.3939 0.023 Uiso 1 1 calc R . . . .
C5 C 0.2268(3) 1.03050(19) 0.33802(8) 0.0202(4) Uani 1 1 d . . . . .
H5A H 0.1704 1.1084 0.3427 0.024 Uiso 1 1 calc R . . . .
H5B H 0.3162 1.0420 0.3134 0.024 Uiso 1 1 calc R . . . .
C6 C 0.1045(3) 0.9388(2) 0.31831(8) 0.0200(5) Uani 1 1 d . . . . .
H6A H 0.0534 0.9696 0.2873 0.024 Uiso 1 1 calc R . . . .
H6B H 0.0159 0.9266 0.3432 0.024 Uiso 1 1 calc R . . . .
C7 C 0.1850(3) 1.0120(2) 0.43136(9) 0.0244(5) Uani 1 1 d . . . . .
C8 C 0.0860(3) 0.9296(3) 0.44994(9) 0.0292(6) Uani 1 1 d . . . . .
H8A H 0.0142 0.9491 0.4767 0.035 Uiso 1 1 calc R . . . .
H8B H 0.0865 0.8507 0.4366 0.035 Uiso 1 1 calc R . . . .
C9 C 0.1909(5) 1.1392(2) 0.45070(12) 0.0479(8) Uani 1 1 d . . . . .
H9A H 0.3000 1.1552 0.4649 0.072 Uiso 1 1 calc GR . . . .
H9B H 0.1067 1.1497 0.4765 0.072 Uiso 1 1 calc GR . . . .
H9C H 0.1698 1.1951 0.4232 0.072 Uiso 1 1 calc GR . . . .
C10 C 0.3067(3) 0.8302(2) 0.26295(8) 0.0198(5) Uani 1 1 d . . . . .
H10A H 0.3551 0.7518 0.2554 0.030 Uiso 1 1 calc GR . . . .
H10B H 0.3946 0.8872 0.2712 0.030 Uiso 1 1 calc GR . . . .
H10C H 0.2457 0.8593 0.2338 0.030 Uiso 1 1 calc GR . . . .
C11 C -0.0746(3) 0.7076(2) 0.32152(9) 0.0199(4) Uani 1 1 d . . . . .
C12 C -0.2225(3) 0.6618(2) 0.29366(10) 0.0280(5) Uani 1 1 d . . . . .
H12A H -0.2487 0.5805 0.3050 0.042 Uiso 1 1 calc GR . . . .
H12B H -0.1985 0.6605 0.2579 0.042 Uiso 1 1 calc GR . . . .
H12C H -0.3168 0.7146 0.3000 0.042 Uiso 1 1 calc GR . . . .
C13 C 0.4505(3) 0.62077(19) 0.38487(8) 0.0166(4) Uani 1 1 d . . . . .
C14 C 0.5157(3) 0.6967(2) 0.42067(8) 0.0194(4) Uani 1 1 d . . . . .
H14 H 0.5929 0.6670 0.4443 0.023 Uiso 1 1 calc R . . . .
C15 C 0.4676(3) 0.81647(19) 0.42195(8) 0.0177(4) Uani 1 1 d . . . . .
C16 C 0.5352(3) 0.8955(2) 0.46166(8) 0.0202(5) Uani 1 1 d . . . . .
C17 C 0.4863(3) 0.8786(2) 0.51108(9) 0.0252(5) Uani 1 1 d . . . . .
H17 H 0.4109 0.8163 0.5191 0.030 Uiso 1 1 calc R . . . .
C18 C 0.5466(4) 0.9517(2) 0.54841(9) 0.0316(6) Uani 1 1 d . . . . .
H18 H 0.5129 0.9390 0.5819 0.038 Uiso 1 1 calc R . . . .
C19 C 0.6555(4) 1.0431(2) 0.53740(10) 0.0327(6) Uani 1 1 d . . . . .
H19 H 0.6945 1.0943 0.5631 0.039 Uiso 1 1 calc R . . . .
C20 C 0.7078(3) 1.0598(2) 0.48872(10) 0.0319(6) Uani 1 1 d . . . . .
H20 H 0.7838 1.1219 0.4811 0.038 Uiso 1 1 calc R . . . .
C21 C 0.6488(3) 0.9854(2) 0.45084(9) 0.0263(5) Uani 1 1 d . . . . .
H21 H 0.6862 0.9961 0.4176 0.032 Uiso 1 1 calc R . . . .
C22 C 0.5045(3) 0.49398(19) 0.38024(8) 0.0177(4) Uani 1 1 d . . . . .
C23 C 0.6322(3) 0.4450(2) 0.40821(9) 0.0260(5) Uani 1 1 d . . . . .
H23 H 0.6864 0.4914 0.4329 0.031 Uiso 1 1 calc R . . . .
C24 C 0.6790(3) 0.3272(2) 0.39939(9) 0.0288(6) Uani 1 1 d . . . . .
H24 H 0.7669 0.2923 0.4178 0.035 Uiso 1 1 calc R . . . .
C25 C 0.5969(3) 0.2614(2) 0.36381(9) 0.0260(5) Uani 1 1 d . . . . .
H25 H 0.6263 0.1803 0.3574 0.031 Uiso 1 1 calc R . . . .
C26 C 0.4707(3) 0.3158(2) 0.33753(9) 0.0226(5) Uani 1 1 d . . . . .
H26 H 0.4127 0.2702 0.3133 0.027 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl1 2.2392(6) . ?
Zn1 Cl2 2.2344(6) . ?
Zn1 N1 2.0951(17) . ?
Zn1 N2 2.1081(19) . ?
O1 C11 1.219(3) . ?
N1 C2 1.347(3) . ?
N1 C13 1.351(3) . ?
N2 C22 1.343(3) . ?
N2 C26 1.332(3) . ?
N3 H3 0.82(3) . ?
N3 C1 1.481(3) . ?
N3 C11 1.378(3) . ?
C1 C2 1.525(3) . ?
C1 C6 1.533(3) . ?
C1 C10 1.537(3) . ?
C2 C3 1.402(3) . ?
C3 C4 1.529(3) . ?
C3 C15 1.399(3) . ?
C4 H4 1.0000 . ?
C4 C5 1.540(3) . ?
C4 C7 1.520(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.520(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.319(4) . ?
C7 C9 1.510(3) . ?
C8 H8A 0.9500 . ?
C8 H8B 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.503(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.385(3) . ?
C13 C22 1.485(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(3) . ?
C15 C16 1.488(3) . ?
C16 C17 1.397(3) . ?
C16 C21 1.392(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(4) . ?
C26 H26 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
Cl2 Zn1 Cl1 114.67(2) . . ?
N1 Zn1 Cl1 123.83(5) . . ?
N1 Zn1 Cl2 119.97(5) . . ?
N1 Zn1 N2 79.00(7) . . ?
N2 Zn1 Cl1 97.58(5) . . ?
N2 Zn1 Cl2 106.74(5) . . ?
C2 N1 Zn1 126.48(14) . . ?
C2 N1 C13 119.67(18) . . ?
C13 N1 Zn1 113.79(14) . . ?
C22 N2 Zn1 114.53(15) . . ?
C26 N2 Zn1 126.05(16) . . ?
C26 N2 C22 119.4(2) . . ?
C1 N3 H3 109.3(19) . . ?
C11 N3 H3 115(2) . . ?
C11 N3 C1 121.69(18) . . ?
N3 C1 C2 111.36(17) . . ?
N3 C1 C6 110.28(17) . . ?
N3 C1 C10 106.38(17) . . ?
C2 C1 C6 111.87(18) . . ?
C2 C1 C10 106.25(17) . . ?
C6 C1 C10 110.50(17) . . ?
N1 C2 C1 116.71(18) . . ?
N1 C2 C3 121.77(19) . . ?
C3 C2 C1 121.03(19) . . ?
C2 C3 C4 122.50(19) . . ?
C15 C3 C2 118.6(2) . . ?
C15 C3 C4 118.90(19) . . ?
C3 C4 H4 107.1 . . ?
C3 C4 C5 111.98(18) . . ?
C5 C4 H4 107.1 . . ?
C7 C4 C3 111.33(18) . . ?
C7 C4 H4 107.1 . . ?
C7 C4 C5 111.94(18) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 C4 110.87(17) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C1 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C5 C6 C1 111.34(18) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C4 123.3(2) . . ?
C8 C7 C9 122.9(2) . . ?
C9 C7 C4 113.7(2) . . ?
C7 C8 H8A 120.0 . . ?
C7 C8 H8B 120.0 . . ?
H8A C8 H8B 120.0 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 N3 121.6(2) . . ?
O1 C11 C12 122.6(2) . . ?
N3 C11 C12 115.80(19) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 121.4(2) . . ?
N1 C13 C22 116.77(19) . . ?
C14 C13 C22 121.8(2) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C3 C15 C16 122.3(2) . . ?
C14 C15 C3 118.8(2) . . ?
C14 C15 C16 118.9(2) . . ?
C17 C16 C15 119.7(2) . . ?
C21 C16 C15 121.4(2) . . ?
C21 C16 C17 118.9(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(2) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(2) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 120.2(2) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
N2 C22 C13 115.48(19) . . ?
N2 C22 C23 121.2(2) . . ?
C23 C22 C13 123.2(2) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 118.9(2) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.5(2) . . ?
C26 C25 H25 120.7 . . ?
N2 C26 C25 122.5(2) . . ?
N2 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?

_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_t585
_database_code_depnum_ccdc_archive 'CCDC 1997853'
loop_
_audit_author_name
_audit_author_address
'Vladislav Komarov'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2020-04-19 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_audit_creation_date             2019-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H27 Cd Cl2 N3 O'
_chemical_formula_sum            'C26 H27 Cd Cl2 N3 O'
_chemical_formula_weight         580.80
_chemical_absolute_configuration ad
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.2814(4)
_cell_length_b                   11.3343(5)
_cell_length_c                   26.1739(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2456.78(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0450 before and 0.0352 after correction. The Ratio of minimum to maximum transmission is 0.8409. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            17884
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.691
_diffrn_reflns_theta_min         1.958
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                6551
_reflns_number_total             6906
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 2702 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         6906
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²+0.6579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0518
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
 C24(H24), C25(H25), C26(H26)
2.d X=CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cd1 Cd 0.24160(2) 0.52189(2) 0.29909(2) 0.01721(5) Uani 1 1 d . . . . .
Cl1 Cl 0.03619(10) 0.37688(7) 0.32257(3) 0.02660(16) Uani 1 1 d . . . . .
Cl2 Cl 0.31885(9) 0.50934(6) 0.20978(2) 0.02335(14) Uani 1 1 d . . . . .
O1 O -0.0479(3) 0.71589(19) 0.36905(7) 0.0251(5) Uani 1 1 d . . . . .
N1 N 0.3567(3) 0.66298(19) 0.35125(8) 0.0142(4) Uani 1 1 d . . . . .
N2 N 0.4368(3) 0.4305(2) 0.35007(8) 0.0178(5) Uani 1 1 d . . . . .
N3 N 0.0818(3) 0.7225(2) 0.29224(8) 0.0165(4) Uani 1 1 d . . . . .
H3 H 0.050(4) 0.729(3) 0.2619(12) 0.020 Uiso 1 1 d R . . . .
C1 C 0.2026(3) 0.8145(2) 0.30616(9) 0.0157(5) Uani 1 1 d . . . . .
C2 C 0.3094(3) 0.7764(2) 0.35083(9) 0.0144(5) Uani 1 1 d . . . . .
C3 C 0.3695(3) 0.8593(2) 0.38566(9) 0.0154(5) Uani 1 1 d . . . . .
C4 C 0.3133(3) 0.9870(2) 0.38699(9) 0.0168(5) Uani 1 1 d . . . . .
H4 H 0.4110 1.0374 0.3923 0.020 Uiso 1 1 calc R . . . .
C5 C 0.2353(3) 1.0249(2) 0.33588(9) 0.0186(5) Uani 1 1 d . . . . .
H5A H 0.1780 1.1008 0.3406 0.022 Uiso 1 1 calc R . . . .
H5B H 0.3208 1.0368 0.3099 0.022 Uiso 1 1 calc R . . . .
C6 C 0.1173(3) 0.9323(2) 0.31712(10) 0.0181(5) Uani 1 1 d . . . . .
H6A H 0.0642 0.9607 0.2856 0.022 Uiso 1 1 calc R . . . .
H6B H 0.0326 0.9198 0.3433 0.022 Uiso 1 1 calc R . . . .
C7 C 0.1995(4) 1.0092(2) 0.43163(10) 0.0223(6) Uani 1 1 d . . . . .
C8 C 0.1066(4) 0.9268(3) 0.45191(11) 0.0273(7) Uani 1 1 d . . . . .
H8A H 0.0366 0.9458 0.4795 0.033 Uiso 1 1 calc R . . . .
H8B H 0.1098 0.8485 0.4389 0.033 Uiso 1 1 calc R . . . .
C9 C 0.2001(5) 1.1351(3) 0.45046(13) 0.0382(9) Uani 1 1 d . . . . .
H9A H 0.3087 1.1558 0.4624 0.057 Uiso 1 1 calc GR . . . .
H9B H 0.1232 1.1433 0.4787 0.057 Uiso 1 1 calc GR . . . .
H9C H 0.1689 1.1880 0.4225 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.3162(4) 0.8253(2) 0.25966(9) 0.0188(5) Uani 1 1 d . . . . .
H10A H 0.3601 0.7474 0.2512 0.028 Uiso 1 1 calc GR . . . .
H10B H 0.4050 0.8792 0.2679 0.028 Uiso 1 1 calc GR . . . .
H10C H 0.2557 0.8561 0.2304 0.028 Uiso 1 1 calc GR . . . .
C11 C -0.0532(4) 0.7026(2) 0.32313(10) 0.0186(5) Uani 1 1 d . . . . .
C12 C -0.2014(4) 0.6614(3) 0.29536(11) 0.0278(6) Uani 1 1 d . . . . .
H12A H -0.1828 0.6660 0.2584 0.042 Uiso 1 1 calc GR . . . .
H12B H -0.2931 0.7117 0.3046 0.042 Uiso 1 1 calc GR . . . .
H12C H -0.2249 0.5796 0.3049 0.042 Uiso 1 1 calc GR . . . .
C13 C 0.4682(3) 0.6260(2) 0.38516(9) 0.0157(5) Uani 1 1 d . . . . .
C14 C 0.5347(4) 0.7037(2) 0.42048(10) 0.0180(5) Uani 1 1 d . . . . .
H14 H 0.6138 0.6767 0.4440 0.022 Uiso 1 1 calc R . . . .
C15 C 0.4856(3) 0.8202(2) 0.42133(9) 0.0163(5) Uani 1 1 d . . . . .
C16 C 0.5575(4) 0.9022(2) 0.45973(10) 0.0176(5) Uani 1 1 d . . . . .
C17 C 0.5144(4) 0.8919(3) 0.51129(10) 0.0245(6) Uani 1 1 d . . . . .
H17 H 0.4402 0.8327 0.5217 0.029 Uiso 1 1 calc R . . . .
C18 C 0.5800(5) 0.9681(3) 0.54711(11) 0.0322(8) Uani 1 1 d . . . . .
H18 H 0.5502 0.9613 0.5820 0.039 Uiso 1 1 calc R . . . .
C19 C 0.6888(5) 1.0542(3) 0.53226(12) 0.0342(8) Uani 1 1 d . . . . .
H19 H 0.7321 1.1072 0.5568 0.041 Uiso 1 1 calc R . . . .
C20 C 0.7342(5) 1.0629(2) 0.48160(12) 0.0319(7) Uani 1 1 d . . . . .
H20 H 0.8103 1.1210 0.4715 0.038 Uiso 1 1 calc R . . . .
C21 C 0.6693(4) 0.9870(3) 0.44531(11) 0.0253(6) Uani 1 1 d . . . . .
H21 H 0.7014 0.9933 0.4106 0.030 Uiso 1 1 calc R . . . .
C22 C 0.5217(3) 0.5007(2) 0.38166(9) 0.0161(5) Uani 1 1 d . . . . .
C23 C 0.6549(4) 0.4582(2) 0.40857(10) 0.0244(6) Uani 1 1 d . . . . .
H23 H 0.7147 0.5090 0.4304 0.029 Uiso 1 1 calc R . . . .
C24 C 0.6990(4) 0.3409(3) 0.40314(11) 0.0278(7) Uani 1 1 d . . . . .
H24 H 0.7901 0.3105 0.4209 0.033 Uiso 1 1 calc R . . . .
C25 C 0.6087(4) 0.2687(3) 0.37164(11) 0.0253(7) Uani 1 1 d . . . . .
H25 H 0.6355 0.1877 0.3677 0.030 Uiso 1 1 calc R . . . .
C26 C 0.4788(4) 0.3169(2) 0.34598(10) 0.0219(6) Uani 1 1 d . . . . .
H26 H 0.4164 0.2671 0.3245 0.026 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl1 2.4440(8) . ?
Cd1 Cl2 2.4276(6) . ?
Cd1 N1 2.308(2) . ?
Cd1 N2 2.338(2) . ?
Cd1 N3 2.637(2) . ?
O1 C11 1.212(3) . ?
N1 C2 1.344(3) . ?
N1 C13 1.348(3) . ?
N2 C22 1.346(3) . ?
N2 C26 1.338(4) . ?
N3 H3 0.84(3) . ?
N3 C1 1.490(3) . ?
N3 C11 1.398(4) . ?
C1 C2 1.528(3) . ?
C1 C6 1.537(4) . ?
C1 C10 1.543(4) . ?
C2 C3 1.401(3) . ?
C3 C4 1.520(4) . ?
C3 C15 1.412(4) . ?
C4 H4 1.0000 . ?
C4 C5 1.546(3) . ?
C4 C7 1.522(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.516(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.322(4) . ?
C7 C9 1.510(4) . ?
C8 H8A 0.9500 . ?
C8 H8B 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.501(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.391(4) . ?
C13 C22 1.490(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(4) . ?
C15 C16 1.493(4) . ?
C16 C17 1.401(4) . ?
C16 C21 1.387(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(4) . ?
C26 H26 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 N3 104.35(5) . . ?
Cl2 Cd1 Cl1 112.72(2) . . ?
Cl2 Cd1 N3 96.74(5) . . ?
N1 Cd1 Cl1 127.19(6) . . ?
N1 Cd1 Cl2 120.08(6) . . ?
N1 Cd1 N2 71.59(8) . . ?
N1 Cd1 N3 69.51(7) . . ?
N2 Cd1 Cl1 92.27(6) . . ?
N2 Cd1 Cl2 109.97(6) . . ?
N2 Cd1 N3 140.16(7) . . ?
C2 N1 Cd1 122.51(17) . . ?
C2 N1 C13 120.2(2) . . ?
C13 N1 Cd1 117.17(17) . . ?
C22 N2 Cd1 116.73(17) . . ?
C26 N2 Cd1 124.09(19) . . ?
C26 N2 C22 118.8(2) . . ?
Cd1 N3 H3 107(2) . . ?
C1 N3 Cd1 104.48(15) . . ?
C1 N3 H3 113(2) . . ?
C11 N3 Cd1 102.87(16) . . ?
C11 N3 H3 108(2) . . ?
C11 N3 C1 120.5(2) . . ?
N3 C1 C2 112.2(2) . . ?
N3 C1 C6 110.2(2) . . ?
N3 C1 C10 105.78(19) . . ?
C2 C1 C6 111.6(2) . . ?
C2 C1 C10 105.8(2) . . ?
C6 C1 C10 111.0(2) . . ?
N1 C2 C1 116.4(2) . . ?
N1 C2 C3 122.2(2) . . ?
C3 C2 C1 120.9(2) . . ?
C2 C3 C4 123.0(2) . . ?
C2 C3 C15 117.5(2) . . ?
C15 C3 C4 119.5(2) . . ?
C3 C4 H4 107.4 . . ?
C3 C4 C5 111.9(2) . . ?
C3 C4 C7 111.4(2) . . ?
C5 C4 H4 107.4 . . ?
C7 C4 H4 107.4 . . ?
C7 C4 C5 111.1(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 C4 110.9(2) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C1 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
C5 C6 C1 111.5(2) . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C4 123.5(3) . . ?
C8 C7 C9 122.6(3) . . ?
C9 C7 C4 113.9(3) . . ?
C7 C8 H8A 120.0 . . ?
C7 C8 H8B 120.0 . . ?
H8A C8 H8B 120.0 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 N3 121.6(3) . . ?
O1 C11 C12 123.3(3) . . ?
N3 C11 C12 115.1(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 120.8(2) . . ?
N1 C13 C22 117.4(2) . . ?
C14 C13 C22 121.8(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C3 C15 C16 121.4(2) . . ?
C14 C15 C3 119.4(2) . . ?
C14 C15 C16 119.2(2) . . ?
C17 C16 C15 119.7(3) . . ?
C21 C16 C15 121.0(2) . . ?
C21 C16 C17 119.3(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(3) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 120.1(3) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
N2 C22 C13 116.5(2) . . ?
N2 C22 C23 121.3(2) . . ?
C23 C22 C13 122.2(2) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.5(3) . . ?
C26 C25 H25 120.7 . . ?
N2 C26 C25 123.0(3) . . ?
N2 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
