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

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

data_oxidized_bis-AMOX
_database_code_depnum_ccdc_archive 'CCDC 2322647'
loop_
_audit_author_name
_audit_author_address
'Mihaela Cibian'
;Universite du Quebec a Trois Rivieres
Canada
;
_audit_update_record             
;
2023-12-30 deposited with the CCDC.	2026-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-12-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
mihaela.cibian@uqtr.ca
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H32 N4 O2'
_chemical_formula_sum            'C36 H32 N4 O2'
_chemical_formula_weight         552.65
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.1954(10)
_cell_length_b                   6.3722(4)
_cell_length_c                   15.5411(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.589(3)
_cell_angle_gamma                90
_cell_volume                     1474.14(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      69.15
_cell_measurement_theta_min      3.712
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0778 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.8315.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow / colourless'
_exptl_crystal_colour_primary    'pale yellow / colourless'
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
Crystallographic data for the title compound were collected at 150 K, from
 single crystal samples, which were mounted on a loop fiber. Data were
 collected using a Bruker Microstar diffractometer equipped with a Platinum 135
 CCD Detector, a Helios optics and a Kappa goniometer. The crystal-to-detector
 distance was 3.8 cm, and the data collection was carried  out in 512 x 512
 pixel mode. The initial unit cell parameters were determined by a
 least-squares fit of the angular setting of strong reflections, collected by a
 110.0 degree scan in 110 frames over three different parts of the reciprocal
 space.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31255
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.739
_diffrn_reflns_theta_min         3.712
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Platinum 135 CCD Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Helios Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating Anode'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2560
_reflns_number_total             2771
_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       
;
SAINT v7.68A (Bruker, 2009)
;
_computing_data_collection       
;
APEX 2 (Bruker, 2009)
;
_computing_data_reduction        
;
SAINT v7.68A (Bruker, 2009)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
Olex2 (Dolomanov et al., 2009), ORTEP-3 for Windows (Farrugia, 2012), 
pubCIF (Westrip, 2010), POVRAY (POVRAY, 2013), PLATON (Spek, 2020), 
Mercury (Macrae et al., 2020)
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.044
_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)+(0.0554P)²+0.3581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1018
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 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
O1 O 0.07581(5) 0.06458(14) 0.16383(5) 0.0340(2) Uani 1 1 d . . . . .
N1 N 0.03655(6) 0.13125(15) 0.23750(6) 0.0277(2) Uani 1 1 d . . . . .
N2 N -0.05608(6) 0.25311(16) 0.11574(6) 0.0309(2) Uani 1 1 d . . . . .
C1 C -0.03361(7) 0.26208(17) 0.19988(7) 0.0269(2) Uani 1 1 d . . . . .
C2 C -0.08253(7) 0.39208(17) 0.25353(7) 0.0281(2) Uani 1 1 d . . . . .
C3 C -0.14100(7) 0.54368(18) 0.20948(8) 0.0310(3) Uani 1 1 d . . . . .
H3 H -0.148168 0.558061 0.147620 0.037 Uiso 1 1 calc R U . . .
C4 C -0.18859(8) 0.6731(2) 0.25504(8) 0.0383(3) Uani 1 1 d . . . . .
H4 H -0.227666 0.777092 0.224609 0.046 Uiso 1 1 calc R U . . .
C5 C -0.17928(9) 0.6511(2) 0.34498(9) 0.0416(3) Uani 1 1 d . . . . .
H5 H -0.212005 0.739996 0.376315 0.050 Uiso 1 1 calc R U . . .
C6 C -0.12240(9) 0.5000(2) 0.38924(8) 0.0411(3) Uani 1 1 d . . . . .
H6 H -0.116489 0.484595 0.450945 0.049 Uiso 1 1 calc R U . . .
C7 C -0.07385(8) 0.3704(2) 0.34404(8) 0.0349(3) Uani 1 1 d . . . . .
H7 H -0.034719 0.266923 0.374823 0.042 Uiso 1 1 calc R U . . .
C8 C 0.10817(7) 0.18073(19) 0.31050(7) 0.0289(3) Uani 1 1 d . . . . .
C9 C 0.12225(8) 0.0373(2) 0.38012(8) 0.0355(3) Uani 1 1 d . . . . .
C10 C 0.19471(9) 0.0738(3) 0.44942(8) 0.0453(3) Uani 1 1 d . . . . .
H10 H 0.206459 -0.021706 0.497299 0.054 Uiso 1 1 calc R U . . .
C11 C 0.24932(8) 0.2459(3) 0.44942(8) 0.0497(4) Uani 1 1 d . . . . .
H11 H 0.298546 0.267650 0.496959 0.060 Uiso 1 1 calc R U . . .
C12 C 0.23302(8) 0.3872(2) 0.38080(9) 0.0450(3) Uani 1 1 d . . . . .
H12 H 0.270323 0.507406 0.382474 0.054 Uiso 1 1 calc R U . . .
C13 C 0.16262(8) 0.3566(2) 0.30891(8) 0.0353(3) Uani 1 1 d . . . . .
C14 C 0.06153(10) -0.1474(2) 0.38285(9) 0.0470(3) Uani 1 1 d . . . . .
H14A H 0.030338 -0.182181 0.323048 0.070 Uiso 1 1 calc R U . . .
H14B H 0.017310 -0.112485 0.418629 0.070 Uiso 1 1 calc R U . . .
H14C H 0.097305 -0.268126 0.408643 0.070 Uiso 1 1 calc R U . . .
C15 C 0.15039(9) 0.5062(2) 0.23275(9) 0.0464(3) Uani 1 1 d . . . . .
H15A H 0.185124 0.634191 0.250392 0.070 Uiso 1 1 calc R U . . .
H15B H 0.086631 0.541915 0.214540 0.070 Uiso 1 1 calc R U . . .
H15C H 0.171456 0.440222 0.183621 0.070 Uiso 1 1 calc R U . . .
C16 C 0.00457(7) 0.10369(19) 0.08650(7) 0.0300(3) Uani 1 1 d . . . . .
C17 C -0.04314(8) -0.09970(19) 0.06092(7) 0.0328(3) Uani 1 1 d . . . . .
H17 H -0.072219 -0.165632 0.102434 0.039 Uiso 1 1 calc R U . . .
C18 C 0.04730(8) 0.19314(19) 0.01578(7) 0.0325(3) Uani 1 1 d . . . . .
H18 H 0.078716 0.322439 0.026451 0.039 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
O1 N1 1.4566(11) . ?
O1 C16 1.4682(12) . ?
N1 C1 1.3867(14) . ?
N1 C8 1.4404(13) . ?
N2 C1 1.2847(14) . ?
N2 C16 1.4597(15) . ?
C1 C2 1.4775(15) . ?
C2 C3 1.3953(16) . ?
C2 C7 1.3931(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3820(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.3835(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3817(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.3886(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.3996(17) . ?
C8 C13 1.3960(17) . ?
C9 C10 1.3965(17) . ?
C9 C14 1.5012(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.3967(17) . ?
C13 C15 1.5023(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.4991(16) . ?
C16 C18 1.4969(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.3227(16) 3 ?
C18 H18 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
N1 O1 C16 104.05(7) . . ?
C1 N1 O1 104.21(8) . . ?
C1 N1 C8 126.56(9) . . ?
C8 N1 O1 108.60(7) . . ?
C1 N2 C16 106.89(9) . . ?
N1 C1 C2 122.04(9) . . ?
N2 C1 N1 115.28(10) . . ?
N2 C1 C2 122.57(10) . . ?
C3 C2 C1 117.02(10) . . ?
C7 C2 C1 123.90(10) . . ?
C7 C2 C3 119.08(10) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.60(11) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.96(12) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.03(11) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.36(12) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 119.97(11) . . ?
C6 C7 H7 120.0 . . ?
C9 C8 N1 116.09(10) . . ?
C13 C8 N1 121.23(10) . . ?
C13 C8 C9 122.60(10) . . ?
C8 C9 C14 122.31(11) . . ?
C10 C9 C8 117.50(12) . . ?
C10 C9 C14 120.18(12) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.01(13) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.39(12) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.11(13) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 C12 117.36(12) . . ?
C8 C13 C15 122.93(11) . . ?
C12 C13 C15 119.67(12) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 C17 107.94(9) . . ?
O1 C16 C18 107.96(9) . . ?
N2 C16 O1 105.29(8) . . ?
N2 C16 C17 110.15(9) . . ?
N2 C16 C18 111.98(10) . . ?
C18 C16 C17 113.11(9) . . ?
C16 C17 H17 117.9 . . ?
C18 C17 C16 124.13(11) 3 . ?
C18 C17 H17 117.9 3 . ?
C16 C18 H18 118.6 . . ?
C17 C18 C16 122.75(11) 3 . ?
C17 C18 H18 118.6 3 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3 N2 0.95 2.50 2.8233(15) 100 . yes
C11 H11 N2 0.95 2.58 3.5149(15) 167.3 4_666 yes
C12 H12 O1 0.95 2.61 3.3175(15) 132.0 2 yes

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
O1 N1 C1 N2 13.92(12) . . . . ?
O1 N1 C1 C2 -169.80(9) . . . . ?
O1 N1 C8 C9 -107.34(11) . . . . ?
O1 N1 C8 C13 69.56(12) . . . . ?
O1 C16 C17 C18 -119.05(12) . . . 3 ?
O1 C16 C18 C17 119.05(12) . . . 3 ?
N1 O1 C16 N2 19.35(11) . . . . ?
N1 O1 C16 C17 -98.29(10) . . . . ?
N1 O1 C16 C18 139.12(9) . . . . ?
N1 C1 C2 C3 169.25(10) . . . . ?
N1 C1 C2 C7 -11.20(17) . . . . ?
N1 C8 C9 C10 176.10(10) . . . . ?
N1 C8 C9 C14 -5.30(16) . . . . ?
N1 C8 C13 C12 -177.13(10) . . . . ?
N1 C8 C13 C15 0.62(17) . . . . ?
N2 C1 C2 C3 -14.74(16) . . . . ?
N2 C1 C2 C7 164.80(11) . . . . ?
N2 C16 C17 C18 126.49(12) . . . 3 ?
N2 C16 C18 C17 -125.50(12) . . . 3 ?
C1 N1 C8 C9 127.76(12) . . . . ?
C1 N1 C8 C13 -55.34(15) . . . . ?
C1 N2 C16 O1 -11.72(12) . . . . ?
C1 N2 C16 C17 104.42(10) . . . . ?
C1 N2 C16 C18 -128.78(10) . . . . ?
C1 C2 C3 C4 -179.35(10) . . . . ?
C1 C2 C7 C6 179.87(11) . . . . ?
C2 C3 C4 C5 -0.81(18) . . . . ?
C3 C2 C7 C6 -0.60(17) . . . . ?
C3 C4 C5 C6 0.0(2) . . . . ?
C4 C5 C6 C7 0.4(2) . . . . ?
C5 C6 C7 C2 -0.2(2) . . . . ?
C7 C2 C3 C4 1.08(17) . . . . ?
C8 N1 C1 N2 140.61(11) . . . . ?
C8 N1 C1 C2 -43.11(15) . . . . ?
C8 C9 C10 C11 0.77(18) . . . . ?
C9 C8 C13 C12 -0.44(17) . . . . ?
C9 C8 C13 C15 177.31(12) . . . . ?
C9 C10 C11 C12 0.4(2) . . . . ?
C10 C11 C12 C13 -1.7(2) . . . . ?
C11 C12 C13 C8 1.68(18) . . . . ?
C11 C12 C13 C15 -176.15(12) . . . . ?
C13 C8 C9 C10 -0.76(17) . . . . ?
C13 C8 C9 C14 177.85(11) . . . . ?
C14 C9 C10 C11 -177.87(12) . . . . ?
C16 O1 N1 C1 -19.81(10) . . . . ?
C16 O1 N1 C8 -157.00(9) . . . . ?
C16 N2 C1 N1 -1.38(13) . . . . ?
C16 N2 C1 C2 -177.63(10) . . . . ?
C17 C16 C18 C17 -0.32(18) . . . 3 ?
C18 C16 C17 C18 0.33(18) . . . 3 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diffusion of hexane into a DCM solution of the compound'
####################################################################### 
# 
# 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_Zn_polymer
_database_code_depnum_ccdc_archive 'CCDC 2322755'
loop_
_audit_author_name
_audit_author_address
'Mihaela Cibian'
;Universite du Quebec a Trois Rivieres
Canada
;
_audit_update_record             
;
2023-12-31 deposited with the CCDC.	2026-05-29 downloaded from the CCDC.
;
_vrf_PLAT244_Zn_polymer          
;
PROBLEM: 
Low    'Solvent' Ueq as Compared to Neighbors of        C44 Check

RESPONSE: 
Atom part of a modeled disordered co-crystallized solvent molecule
(toluene).
;

_vrf_PLAT260_Zn_polymer          
;
PROBLEM: 
Large Average Ueq of Residue Including       C43      0.101 Check

RESPONSE:
Modeled disordered co-crystallized solvent molecule (toluene)

;
_vrf_PLAT331_Zn_polymer          
;
PROBLEM: 
Small Aver Phenyl C-C Dist C37      --C42      .       1.36 Ang.

RESPONSE:
Modeled disordered co-crystallized solvent molecule
;

_vrf_PLAT341_Zn_polymer          
;
PROBLEM: 
Low Bond Precision on  C-C Bonds ...............     0.0073 Ang.

RESPONSE:
The best crystal available was used, but it was poor quality. Disordered
co-crystallized solvent molecules (toluene) are also present in the structure. 
;

_vrf_PLAT911_Zn_polymer          
;
PROBLEM: 
Missing FCF Refl Between Thmin & STh/L=    0.600         15 Report

RESPONSE:
constraints due to instrument configuration and overflow 
;

_vrf_PLAT003_Zn_polymer          
;
PROBLEM: 
Number of Uiso or Uij Restrained non-H Atoms ...         14 Report    
RESPONSE:
used to model the disordered co-crystallized toluene molecules
;

_vrf_PLAT072_Zn_polymer          
;
PROBLEM: 
SHELXL First  Parameter in WGHT  Unusually Large       0.15 Report   
 
  
RESPONSE:
it can be a singn of twinning, but no twin law was detected with TwinRotMat routine 
from PLATON (Spek, 2009); no twinning was identified upon inspection of the 
diffraction pattern in RLATT (Bruker, 2013); no twinning was identified using 
CELL_NOW (Bruker 2014)
;

_vrf_PLAT172_Zn_polymer          
;
PROBLEM: 
The CIF-Embedded .res File Contains DFIX Records          6 Report   
RESPONSE:
used to model the disordered co-crystallized solvent molecules (toluene)
;

_vrf_PLAT173_Zn_polymer          
;
PROBLEM: 
The CIF-Embedded .res File Contains DANG Records          8 Report    
RESPONSE:
used to model the disordered co-crystallized solvent molecules (toluene)
;

_vrf_PLAT174_Zn_polymer          
;
PROBLEM: 
The CIF-Embedded .res File Contains FLAT Records          2 Report    
RESPONSE:
used to model the disordered co-crystallized solvent molecules (toluene)
;

_vrf_PLAT176_Zn_polymer          
;
PROBLEM: 
The CIF-Embedded .res File Contains SADI Records          6 Report
RESPONSE:
used to model the disordered co-crystallized solvent molecules (toluene)
;

_vrf_PLAT177_Zn_polymer          
;
PROBLEM: 
The CIF-Embedded .res File Contains DELU Records          2 Report
RESPONSE:
used to model the disordered co-crystallized solvent molecules (toluene)
;

_vrf_PLAT178_Zn_polymer          
;
PROBLEM: 
The CIF-Embedded .res File Contains SIMU Records          2 Report   
RESPONSE:
used to model the disordered co-crystallized solvent molecules (toluene)
;

_vrf_PLAT187_Zn_polymer          
;
PROBLEM: 
The CIF-Embedded .res File Contains RIGU Records          2 Report    
RESPONSE:
used to model the disordered co-crystallized solvent molecules (toluene)
;

_vrf_PLAT191_Zn_polymer          
;
PROBLEM: 
A Non-default SADI Restraint Value has been used     0.0400 Report   
RESPONSE:
used to model the disordered co-crystallized solvent molecules (toluene)
;

_vrf_PLAT380_Zn_polymer          
;
PROBLEM: 
Incorrectly? Oriented X(sp2)-Methyl Moiety .....        C31 Check    
RESPONSE:
checked; AFIX 137 is used; methyl moiety part of a disordered co-crystallized 
solvent molecule (toluene)
;


_audit_creation_date             2023-12-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
mihaela.cibian@uqtr.ca
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H32 N4 O2 Zn, 2(C7 H8)'
_chemical_formula_sum            'C50 H48 N4 O2 Zn'
_chemical_formula_weight         802.29
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.5906(6)
_cell_length_b                   22.2020(11)
_cell_length_c                   20.2657(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.741(4)
_cell_angle_gamma                90
_cell_volume                     4253.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8007
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.59
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.4597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker, 2008) was used for absorption correction.
wR2(int) was 0.1586 before and 0.0707 after correction.
The Ratio of minimum to maximum transmission is 0.6102.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'very fine needle'
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.021
_exptl_special_details           
;
Crystallographic data for the title compound were collected at 100 K, from
 single crystal samples, which were mounted on a loop fiber. Data were
 collected using a Bruker smart diffractometer equipped with an 
APEX II CCD Detector, a Incoatec IMuS source and a Quazar MX mirror. 
The crystal-to-detector distance was 4.0 cm, and the data collection was 
carried out in 512 x 512 pixel mode. The initial unit cell parameters were 
determined by a least-squares fit of the angular setting of strong reflections, 
collected by a 180.0 degree scan in 180 frames over three different parts of 
the reciprocal space. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56416
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.258
_diffrn_reflns_theta_min         2.976
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Quazar MX'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Incoatec I\muS Microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5412
_reflns_number_total             8189
_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       
;
SAINT v7.68A (Bruker, 2009)
;
_computing_data_collection       
;
APEX 2 (Bruker, 2009)
;
_computing_data_reduction        
;
SAINT v7.68A (Bruker, 2009)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
Olex2 (Dolomanov et al., 2009), ORTEP-3 for Windows (Farrugia, 2012), 
pubCIF (Westrip, 2010), POVRAY (POVRAY, 2013), PLATON (Spek, 2020), 
Mercury (Macrae et al., 2020)
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         8189
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      2.044
_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)+(0.1456P)²+0.5292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2257
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C36-C37
 1.51 with sigma of 0.02
 C37-C42 = C37-C38 = C40-C41
 1.39 with sigma of 0.02
 C41-C42 = C39-C40 = C38-C39
 1.38 with sigma of 0.02
 C43-C44
 1.51 with sigma of 0.02
 C44-C49 = C44-C45 = C47-C48
 1.39 with sigma of 0.02
 C48-C49 = C46-C47 = C45-C46
 1.38 with sigma of 0.02
 C37-C41
 0.42 with sigma of 0.04
 C37-C39
 2.41 with sigma of 0.04
 C39-C41 = C38-C40
 2.4 with sigma of 0.04
 C36-C38 = C36-C42
 2.52 with sigma of 0.04
 C44-C48
 0.42 with sigma of 0.04
 C44-C46
 2.41 with sigma of 0.04
 C46-C48 = C35-C47
 2.4 with sigma of 0.04
 C43-C45 = C43-C49
 2.52 with sigma of 0.04
 C37-C38 \\sim C38-C39 \\sim C39-C40 \\sim C40-C41 \\sim C41-C42 \\sim C42-C37
 with sigma of 0.02
 C37-C39 \\sim C39-C41 \\sim C41-C37 \\sim C38-C40 \\sim C40-C42 \\sim C42-C39
 with sigma of 0.04
 C36-C38 \\sim C36-C42
 with sigma of 0.04
 C44-C45 \\sim C45-C46 \\sim C46-C47 \\sim C47-C48 \\sim C48-C49 \\sim C49-C44
 with sigma of 0.02
 C44-C46 \\sim C46-C48 \\sim C48-C44 \\sim C45-C47 \\sim C47-C49 \\sim C49-C45
 with sigma of 0.04
 C43-C45 \\sim C43-C49
 with sigma of 0.04
3. Restrained planarity
 C36, C37, C38, C39, C40, C41, C42
 with sigma of 0.1
 C43, C44, C45, C46, C47, C48, C49
 with sigma of 0.1
4. Rigid bond restraints
 C43, C44, C45, C46, C47, C48, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C36, C37, C38, C39, C40, C41, C42
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C42: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C43 \\sim C48 \\sim C49: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
6. Rigid body (RIGU) restrains
 C36, C37, C38, C39, C40, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43, C48, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27),
  C28(H28), C29(H29), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49)
7.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C36(H36A,H36B,H36C), C43(H43A,H43B,H43C)
;
_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 0.26957(6) 0.14688(2) 0.05316(3) 0.03285(19) Uani 1 1 d . . . . .
O1 O 0.3472(3) 0.15620(12) 0.14801(15) 0.0373(7) Uani 1 1 d . . . . .
O2 O 0.2112(3) 0.20928(12) -0.01461(15) 0.0360(7) Uani 1 1 d . . . . .
N1 N 0.2686(4) 0.12139(13) 0.18462(17) 0.0311(8) Uani 1 1 d . . . . .
N2 N 0.1437(4) 0.08745(13) 0.08698(17) 0.0309(7) Uani 1 1 d . . . . .
N3 N 0.2818(4) 0.19834(13) -0.06768(18) 0.0322(8) Uani 1 1 d . . . . .
N4 N 0.3815(4) 0.11650(13) -0.01250(17) 0.0305(7) Uani 1 1 d . . . . .
C1 C 0.1660(4) 0.08629(15) 0.1526(2) 0.0299(9) Uani 1 1 d . . . . .
C2 C 0.0753(4) 0.05212(15) 0.1933(2) 0.0290(8) Uani 1 1 d . . . . .
C3 C -0.0701(5) 0.05850(17) 0.1762(2) 0.0346(9) Uani 1 1 d . . . . .
H3 H -0.109004 0.084372 0.140409 0.041 Uiso 1 1 calc R U . . .
C4 C -0.1591(5) 0.0268(2) 0.2116(2) 0.0423(11) Uani 1 1 d . . . . .
H4 H -0.258725 0.031343 0.200011 0.051 Uiso 1 1 calc R U . . .
C5 C -0.1033(6) -0.0111(2) 0.2634(3) 0.0483(12) Uani 1 1 d . . . . .
H5 H -0.164788 -0.032363 0.287296 0.058 Uiso 1 1 calc R U . . .
C6 C 0.0408(6) -0.0182(2) 0.2806(3) 0.0508(13) Uani 1 1 d . . . . .
H6 H 0.079033 -0.044254 0.316324 0.061 Uiso 1 1 calc R U . . .
C7 C 0.1305(5) 0.01338(18) 0.2450(2) 0.0403(10) Uani 1 1 d . . . . .
H7 H 0.229994 0.008236 0.256262 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2912(5) 0.13692(17) 0.2541(2) 0.0342(9) Uani 1 1 d . . . . .
C9 C 0.2079(6) 0.18415(18) 0.2731(2) 0.0436(12) Uani 1 1 d . . . . .
C10 C 0.2333(7) 0.2016(3) 0.3390(3) 0.0631(17) Uani 1 1 d . . . . .
H10 H 0.177826 0.232693 0.353825 0.076 Uiso 1 1 calc R U . . .
C11 C 0.3370(8) 0.1749(3) 0.3832(3) 0.070(2) Uani 1 1 d . . . . .
H11 H 0.352217 0.187837 0.428525 0.084 Uiso 1 1 calc R U . . .
C12 C 0.4226(7) 0.1289(3) 0.3645(3) 0.0664(18) Uani 1 1 d . . . . .
H12 H 0.494322 0.110850 0.396433 0.080 Uiso 1 1 calc R U . . .
C13 C 0.3995(5) 0.1103(2) 0.2972(3) 0.0464(12) Uani 1 1 d . . . . .
C14 C 0.0972(7) 0.2140(2) 0.2233(3) 0.0608(16) Uani 1 1 d . . . . .
H14A H 0.057764 0.248280 0.244475 0.091 Uiso 1 1 calc R U . . .
H14B H 0.021655 0.185103 0.207500 0.091 Uiso 1 1 calc R U . . .
H14C H 0.139260 0.228222 0.185364 0.091 Uiso 1 1 calc R U . . .
C15 C 0.4923(6) 0.0635(2) 0.2732(3) 0.0643(16) Uani 1 1 d . . . . .
H15A H 0.453323 0.023360 0.278808 0.097 Uiso 1 1 calc R U . . .
H15B H 0.587859 0.066187 0.299423 0.097 Uiso 1 1 calc R U . . .
H15C H 0.496328 0.070338 0.225818 0.097 Uiso 1 1 calc R U . . .
C16 C 0.0692(5) 0.04306(15) 0.0453(2) 0.0290(8) Uani 1 1 d . . . . .
C17 C 0.0684(5) -0.01817(16) 0.0625(2) 0.0371(10) Uani 1 1 d . . . . .
H17 H 0.116486 -0.031188 0.105010 0.045 Uiso 1 1 calc R U . . .
C18 C -0.0021(5) -0.05960(16) 0.0180(2) 0.0376(10) Uani 1 1 d . . . . .
H18 H -0.004487 -0.100595 0.031190 0.045 Uiso 1 1 calc R U . . .
C19 C 0.4473(4) 0.14199(14) -0.1227(2) 0.0271(8) Uani 1 1 d . . . . .
C20 C 0.3818(5) 0.13485(16) -0.1889(2) 0.0343(9) Uani 1 1 d . . . . .
H20 H 0.281751 0.137342 -0.200228 0.041 Uiso 1 1 calc R U . . .
C21 C 0.4628(5) 0.12405(18) -0.2386(2) 0.0389(10) Uani 1 1 d . . . . .
H21 H 0.417715 0.118571 -0.283726 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6091(5) 0.12128(18) -0.2224(3) 0.0424(11) Uani 1 1 d . . . . .
H22 H 0.664245 0.114319 -0.256431 0.051 Uiso 1 1 calc R U . . .
C23 C 0.6737(5) 0.12856(17) -0.1575(3) 0.0406(11) Uani 1 1 d . . . . .
H23 H 0.773906 0.126669 -0.146566 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5938(4) 0.13875(16) -0.1072(2) 0.0324(9) Uani 1 1 d . . . . .
H24 H 0.639700 0.143503 -0.062170 0.039 Uiso 1 1 calc R U . . .
C25 C 0.2643(5) 0.24390(15) -0.1182(2) 0.0318(9) Uani 1 1 d . . . . .
C26 C 0.1475(5) 0.24165(17) -0.1683(2) 0.0373(10) Uani 1 1 d . . . . .
C27 C 0.1378(5) 0.2833(2) -0.2204(2) 0.0436(11) Uani 1 1 d . . . . .
H27 H 0.058743 0.282531 -0.255623 0.052 Uiso 1 1 calc R U . . .
C28 C 0.2442(6) 0.32588(19) -0.2206(3) 0.0476(12) Uani 1 1 d . . . . .
H28 H 0.239266 0.352876 -0.257277 0.057 Uiso 1 1 calc R U . . .
C29 C 0.3559(6) 0.32949(18) -0.1687(2) 0.0430(11) Uani 1 1 d . . . . .
H29 H 0.425277 0.359940 -0.169168 0.052 Uiso 1 1 calc R U . . .
C30 C 0.3695(5) 0.28857(16) -0.1143(2) 0.0347(9) Uani 1 1 d . . . . .
C31 C 0.0317(5) 0.1956(2) -0.1663(3) 0.0469(11) Uani 1 1 d . . . . .
H31A H 0.071667 0.154955 -0.166273 0.070 Uiso 1 1 calc R U . . .
H31B H -0.042186 0.200605 -0.205634 0.070 Uiso 1 1 calc R U . . .
H31C H -0.009111 0.201398 -0.125544 0.070 Uiso 1 1 calc R U . . .
C32 C 0.4864(5) 0.29199(18) -0.0559(2) 0.0413(10) Uani 1 1 d . . . . .
H32A H 0.447366 0.288478 -0.014399 0.062 Uiso 1 1 calc R U . . .
H32B H 0.535344 0.330672 -0.056500 0.062 Uiso 1 1 calc R U . . .
H32C H 0.553330 0.259064 -0.058399 0.062 Uiso 1 1 calc R U . . .
C33 C 0.4430(4) 0.05837(15) -0.0083(2) 0.0294(8) Uani 1 1 d . . . . .
C34 C 0.5128(5) 0.03929(15) 0.0535(2) 0.0342(9) Uani 1 1 d . . . . .
H34 H 0.521906 0.066277 0.090321 0.041 Uiso 1 1 calc R U . . .
C35 C 0.5705(5) -0.01845(16) 0.0633(2) 0.0333(9) Uani 1 1 d D . . . .
H35 H 0.617845 -0.030651 0.106262 0.040 Uiso 1 1 calc R U . . .
C50 C 0.3671(4) 0.15102(15) -0.0664(2) 0.0274(8) Uani 1 1 d . . . . .
C36 C 0.0948(9) 0.1690(4) -0.3642(3) 0.092(2) Uani 1 1 d D U . . .
H36A H 0.090823 0.131904 -0.390674 0.137 Uiso 1 1 calc R U . . .
H36B H -0.001224 0.184556 -0.365405 0.137 Uiso 1 1 calc R U . . .
H36C H 0.137812 0.160426 -0.317780 0.137 Uiso 1 1 calc R U . . .
C37 C 0.1829(6) 0.2156(2) -0.3933(2) 0.0526(12) Uani 1 1 d D U . . .
C38 C 0.3058(6) 0.1980(2) -0.4153(3) 0.0572(13) Uani 1 1 d D U . . .
H38 H 0.334318 0.156973 -0.412628 0.069 Uiso 1 1 calc R U . . .
C39 C 0.3856(6) 0.2403(2) -0.4410(3) 0.0613(14) Uani 1 1 d D U . . .
H39 H 0.470765 0.228240 -0.455349 0.074 Uiso 1 1 calc R U . . .
C40 C 0.3459(6) 0.2991(2) -0.4465(3) 0.0626(14) Uani 1 1 d D U . . .
H40 H 0.401094 0.328236 -0.464786 0.075 Uiso 1 1 calc R U . . .
C41 C 0.2243(6) 0.3148(2) -0.4248(3) 0.0606(14) Uani 1 1 d D U . . .
H41 H 0.195372 0.355728 -0.428219 0.073 Uiso 1 1 calc R U . . .
C42 C 0.1428(6) 0.2747(2) -0.3986(3) 0.0543(13) Uani 1 1 d D U . . .
H42 H 0.058461 0.287476 -0.384112 0.065 Uiso 1 1 calc R U . . .
C43 C 0.2048(13) 0.0160(4) 0.5433(5) 0.162(5) Uani 1 1 d D U . . .
H43A H 0.283686 0.032221 0.575455 0.243 Uiso 1 1 calc R U . . .
H43B H 0.137721 -0.004143 0.567482 0.243 Uiso 1 1 calc R U . . .
H43C H 0.156764 0.048959 0.516352 0.243 Uiso 1 1 calc R U . . .
C44 C 0.2632(7) -0.0310(3) 0.4957(4) 0.088(2) Uani 1 1 d D U . . .
C45 C 0.2448(7) -0.0894(3) 0.5109(3) 0.0765(18) Uani 1 1 d D U . . .
H45 H 0.202756 -0.100686 0.548296 0.092 Uiso 1 1 calc R U . . .
C46 C 0.2911(7) -0.1332(3) 0.4683(3) 0.0750(18) Uani 1 1 d D U . . .
H46 H 0.281687 -0.174774 0.477744 0.090 Uiso 1 1 calc R U . . .
C47 C 0.3511(8) -0.1160(3) 0.4120(4) 0.088(2) Uani 1 1 d D U . . .
H47 H 0.379754 -0.143885 0.381377 0.105 Uiso 1 1 calc R U . . .
C48 C 0.3635(10) -0.0550(4) 0.4063(4) 0.107(3) Uani 1 1 d D U . . .
H48 H 0.410365 -0.041328 0.371409 0.128 Uiso 1 1 calc R U . . .
C49 C 0.3166(11) -0.0115(3) 0.4446(4) 0.109(3) Uani 1 1 d D U . . .
H49 H 0.322429 0.030170 0.434793 0.131 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 O1 1.951(3) . ?
Zn1 O2 1.964(3) . ?
Zn1 N2 1.987(3) . ?
Zn1 N4 1.965(3) . ?
O1 N1 1.380(4) . ?
O2 N3 1.386(4) . ?
N1 C1 1.334(5) . ?
N1 C8 1.430(5) . ?
N2 C1 1.312(5) . ?
N2 C16 1.411(5) . ?
N3 C25 1.429(5) . ?
N3 C50 1.329(5) . ?
N4 C33 1.416(4) . ?
N4 C50 1.323(5) . ?
C1 C2 1.501(5) . ?
C2 C3 1.386(6) . ?
C2 C7 1.389(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.402(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.410(6) . ?
C8 C13 1.373(7) . ?
C9 C10 1.373(7) . ?
C9 C14 1.490(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.357(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.407(8) . ?
C13 C15 1.501(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.404(5) . ?
C16 C18 1.384(6) 3 ?
C17 H17 0.9500 . ?
C17 C18 1.383(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(6) . ?
C19 C24 1.389(6) . ?
C19 C50 1.494(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(7) . ?
C25 C30 1.408(6) . ?
C26 C27 1.393(6) . ?
C26 C31 1.515(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.417(6) . ?
C30 C32 1.488(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.382(6) . ?
C33 C35 1.413(5) 3_655 ?
C34 H34 0.9500 . ?
C34 C35 1.397(5) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C37 1.516(7) . ?
C37 C38 1.385(6) . ?
C37 C42 1.367(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.369(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.361(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.358(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.351(7) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.585(10) . ?
C44 C45 1.352(7) . ?
C44 C49 1.304(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.421(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.414(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.364(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.363(8) . ?
C49 H49 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
O1 Zn1 O2 129.05(12) . . ?
O1 Zn1 N2 83.30(13) . . ?
O1 Zn1 N4 122.86(14) . . ?
O2 Zn1 N2 126.27(14) . . ?
O2 Zn1 N4 83.82(12) . . ?
N4 Zn1 N2 116.04(12) . . ?
N1 O1 Zn1 108.6(2) . . ?
N3 O2 Zn1 107.5(2) . . ?
O1 N1 C8 112.9(3) . . ?
C1 N1 O1 119.4(3) . . ?
C1 N1 C8 126.5(3) . . ?
C1 N2 Zn1 111.0(3) . . ?
C1 N2 C16 124.9(3) . . ?
C16 N2 Zn1 122.2(3) . . ?
O2 N3 C25 114.7(3) . . ?
C50 N3 O2 120.3(3) . . ?
C50 N3 C25 124.8(3) . . ?
C33 N4 Zn1 122.8(3) . . ?
C50 N4 Zn1 111.6(2) . . ?
C50 N4 C33 124.2(3) . . ?
N1 C1 C2 118.5(4) . . ?
N2 C1 N1 117.5(3) . . ?
N2 C1 C2 123.8(4) . . ?
C3 C2 C1 117.6(4) . . ?
C3 C2 C7 119.4(4) . . ?
C7 C2 C1 123.0(4) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.3(5) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C6 120.7(5) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 N1 116.7(4) . . ?
C13 C8 N1 119.6(4) . . ?
C13 C8 C9 123.3(4) . . ?
C8 C9 C14 121.2(4) . . ?
C10 C9 C8 117.4(5) . . ?
C10 C9 C14 121.4(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(6) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.5(5) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.2(6) . . ?
C13 C12 H12 120.9 . . ?
C8 C13 C12 117.9(5) . . ?
C8 C13 C15 121.2(5) . . ?
C12 C13 C15 120.8(5) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 123.4(4) . . ?
C18 C16 N2 118.6(3) 3 . ?
C18 C16 C17 117.8(4) 3 . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C18 H18 119.1 3 . ?
C17 C18 C16 121.9(3) . 3 ?
C17 C18 H18 119.1 . . ?
C20 C19 C50 123.0(4) . . ?
C24 C19 C20 119.2(4) . . ?
C24 C19 C50 117.8(4) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 120.2(4) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 N3 119.0(4) . . ?
C26 C25 C30 123.5(4) . . ?
C30 C25 N3 117.5(4) . . ?
C25 C26 C27 118.3(4) . . ?
C25 C26 C31 120.8(4) . . ?
C27 C26 C31 120.9(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(5) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.1(4) . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 115.9(4) . . ?
C25 C30 C32 121.1(4) . . ?
C29 C30 C32 122.9(4) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N4 117.8(3) . . ?
C34 C33 C35 119.2(3) . 3_655 ?
C35 C33 N4 122.9(4) 3_655 . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.0(4) . . ?
C35 C34 H34 119.0 . . ?
C33 C35 H35 120.6 3_655 . ?
C34 C35 C33 118.8(4) . 3_655 ?
C34 C35 H35 120.6 . . ?
N3 C50 C19 119.1(3) . . ?
N4 C50 N3 116.8(3) . . ?
N4 C50 C19 123.9(3) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
C38 C37 C36 119.6(5) . . ?
C42 C37 C36 121.2(6) . . ?
C42 C37 C38 119.2(5) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(4) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.5(5) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 121.2 . . ?
C41 C40 C39 117.6(5) . . ?
C41 C40 H40 121.2 . . ?
C40 C41 H41 118.5 . . ?
C42 C41 C40 122.9(5) . . ?
C42 C41 H41 118.5 . . ?
C37 C42 H42 120.3 . . ?
C41 C42 C37 119.3(5) . . ?
C41 C42 H42 120.3 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C45 C44 C43 114.8(7) . . ?
C49 C44 C43 119.5(7) . . ?
C49 C44 C45 125.6(7) . . ?
C44 C45 H45 121.6 . . ?
C44 C45 C46 116.9(6) . . ?
C46 C45 H45 121.6 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.1(6) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 123.5 . . ?
C48 C47 C46 112.9(7) . . ?
C48 C47 H47 123.5 . . ?
C47 C48 H48 116.1 . . ?
C49 C48 C47 127.8(7) . . ?
C49 C48 H48 116.1 . . ?
C44 C49 C48 115.4(7) . . ?
C44 C49 H49 122.3 . . ?
C48 C49 H49 122.3 . . ?

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 O1 N1 C1 4.1(4) . . . . ?
Zn1 O1 N1 C8 -164.3(3) . . . . ?
Zn1 O2 N3 C25 -172.9(3) . . . . ?
Zn1 O2 N3 C50 1.9(4) . . . . ?
Zn1 N2 C1 N1 -2.8(4) . . . . ?
Zn1 N2 C1 C2 171.8(3) . . . . ?
Zn1 N2 C16 C17 131.1(4) . . . . ?
Zn1 N2 C16 C18 -43.8(5) . . . 3 ?
Zn1 N4 C33 C34 -45.1(5) . . . . ?
Zn1 N4 C33 C35 131.5(4) . . . 3_655 ?
Zn1 N4 C50 N3 -0.6(5) . . . . ?
Zn1 N4 C50 C19 175.3(3) . . . . ?
O1 N1 C1 N2 -0.9(5) . . . . ?
O1 N1 C1 C2 -175.8(3) . . . . ?
O1 N1 C8 C9 85.9(4) . . . . ?
O1 N1 C8 C13 -87.7(4) . . . . ?
O2 N3 C25 C26 -85.1(4) . . . . ?
O2 N3 C25 C30 95.7(4) . . . . ?
O2 N3 C50 N4 -0.9(6) . . . . ?
O2 N3 C50 C19 -177.0(3) . . . . ?
N1 C1 C2 C3 127.0(4) . . . . ?
N1 C1 C2 C7 -55.2(5) . . . . ?
N1 C8 C9 C10 -176.8(4) . . . . ?
N1 C8 C9 C14 3.0(6) . . . . ?
N1 C8 C13 C12 176.9(4) . . . . ?
N1 C8 C13 C15 -2.1(6) . . . . ?
N2 C1 C2 C3 -47.5(5) . . . . ?
N2 C1 C2 C7 130.2(4) . . . . ?
N2 C16 C17 C18 -177.2(4) . . . . ?
N3 C25 C26 C27 -174.6(4) . . . . ?
N3 C25 C26 C31 6.2(6) . . . . ?
N3 C25 C30 C29 174.1(3) . . . . ?
N3 C25 C30 C32 -6.4(6) . . . . ?
N4 C33 C34 C35 176.6(4) . . . . ?
C1 N1 C8 C9 -81.5(5) . . . . ?
C1 N1 C8 C13 104.9(5) . . . . ?
C1 N2 C16 C17 -32.0(6) . . . . ?
C1 N2 C16 C18 153.1(4) . . . 3 ?
C1 C2 C3 C4 178.8(3) . . . . ?
C1 C2 C7 C6 -179.0(4) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C2 C7 C6 -1.3(6) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C4 C5 C6 C7 -0.1(8) . . . . ?
C5 C6 C7 C2 0.8(7) . . . . ?
C7 C2 C3 C4 1.0(6) . . . . ?
C8 N1 C1 N2 165.7(4) . . . . ?
C8 N1 C1 C2 -9.1(6) . . . . ?
C8 C9 C10 C11 1.4(7) . . . . ?
C9 C8 C13 C12 3.8(6) . . . . ?
C9 C8 C13 C15 -175.2(4) . . . . ?
C9 C10 C11 C12 0.1(8) . . . . ?
C10 C11 C12 C13 0.2(8) . . . . ?
C11 C12 C13 C8 -2.1(7) . . . . ?
C11 C12 C13 C15 176.9(5) . . . . ?
C13 C8 C9 C10 -3.5(6) . . . . ?
C13 C8 C9 C14 176.3(4) . . . . ?
C14 C9 C10 C11 -178.4(5) . . . . ?
C16 N2 C1 N1 162.0(4) . . . . ?
C16 N2 C1 C2 -23.4(6) . . . . ?
C16 C17 C18 C16 2.4(8) . . . 3 ?
C18 C16 C17 C18 -2.3(7) 3 . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C20 C19 C24 C23 0.1(5) . . . . ?
C20 C19 C50 N3 -59.7(5) . . . . ?
C20 C19 C50 N4 124.5(4) . . . . ?
C20 C21 C22 C23 0.6(6) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C22 C23 C24 C19 -0.4(6) . . . . ?
C24 C19 C20 C21 0.6(5) . . . . ?
C24 C19 C50 N3 122.4(4) . . . . ?
C24 C19 C50 N4 -53.4(5) . . . . ?
C25 N3 C50 N4 173.3(4) . . . . ?
C25 N3 C50 C19 -2.8(6) . . . . ?
C25 C26 C27 C28 -0.4(6) . . . . ?
C26 C25 C30 C29 -5.1(6) . . . . ?
C26 C25 C30 C32 174.5(4) . . . . ?
C26 C27 C28 C29 -3.0(7) . . . . ?
C27 C28 C29 C30 2.4(7) . . . . ?
C28 C29 C30 C25 1.6(6) . . . . ?
C28 C29 C30 C32 -178.0(4) . . . . ?
C30 C25 C26 C27 4.6(6) . . . . ?
C30 C25 C26 C31 -174.6(4) . . . . ?
C31 C26 C27 C28 178.8(4) . . . . ?
C33 N4 C50 N3 166.3(4) . . . . ?
C33 N4 C50 C19 -17.8(6) . . . . ?
C33 C34 C35 C33 0.2(7) . . . 3_655 ?
C35 C33 C34 C35 -0.2(7) 3_655 . . . ?
C50 N3 C25 C26 100.4(5) . . . . ?
C50 N3 C25 C30 -78.9(5) . . . . ?
C50 N4 C33 C34 149.5(4) . . . . ?
C50 N4 C33 C35 -33.9(6) . . . 3_655 ?
C50 C19 C20 C21 -177.3(3) . . . . ?
C50 C19 C24 C23 178.1(3) . . . . ?
C36 C37 C38 C39 -179.5(5) . . . . ?
C36 C37 C42 C41 -180.0(5) . . . . ?
C37 C38 C39 C40 -1.2(9) . . . . ?
C38 C37 C42 C41 -0.5(8) . . . . ?
C38 C39 C40 C41 0.7(9) . . . . ?
C39 C40 C41 C42 -0.1(9) . . . . ?
C40 C41 C42 C37 0.1(9) . . . . ?
C42 C37 C38 C39 1.1(8) . . . . ?
C43 C44 C45 C46 177.9(7) . . . . ?
C43 C44 C49 C48 -179.6(8) . . . . ?
C44 C45 C46 C47 -1.2(11) . . . . ?
C45 C44 C49 C48 -3.6(14) . . . . ?
C45 C46 C47 C48 2.6(11) . . . . ?
C46 C47 C48 C49 -5.0(15) . . . . ?
C47 C48 C49 C44 5.6(16) . . . . ?
C49 C44 C45 C46 1.7(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: slow evaporation from toluene'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_bis-AMOX
_database_code_depnum_ccdc_archive 'CCDC 2322646'
loop_
_audit_author_name
_audit_author_address
'Mihaela Cibian'
;Universite du Quebec a Trois Rivieres (UQTR)
Canada
;
_audit_update_record             
;
2023-12-30 deposited with the CCDC.	2026-05-29 downloaded from the CCDC.
;
_vrf_PLAT094_bis-AMOX            
;
PROBLEM:
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ... 2.04 
RESPONSE:
value closed to the acceptable limit (1.99).   
;
_vrf_PLAT906_bis-AMOX            
;
PROBLEM:
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ... 2.714 
RESPONSE:
checked; the place for the high values of K is in the lowest-intensity 
in in the table; the large K value is most probably due to overestimated Fo, 
as most of area detector integration programs are slightly underestimating
the background; thus the high value of Fo/Fc.
;
_audit_creation_date             2023-12-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
mihaela.cibian@uqtr.ca
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H34 N4 O2'
_chemical_formula_sum            'C36 H34 N4 O2'
_chemical_formula_weight         554.67
_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'
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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   13.9746(11)
_cell_length_b                   6.6772(6)
_cell_length_c                   17.1658(14)
_cell_angle_alpha                90
_cell_angle_beta                 108.555(3)
_cell_angle_gamma                90
_cell_volume                     1518.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.57
_cell_measurement_theta_min      3.57
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0886 before and 0.0701 after correction.
The Ratio of minimum to maximum transmission is 0.8390.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.026
_exptl_special_details           
;
Crystallographic data for the title compound were collected at 150 K, from
 single crystal samples, which were mounted on a loop fiber. Data were
 collected using a Bruker Microstar diffractometer equipped with a Platinum 135
 CCD Detector, a Helios optics and a Kappa goniometer. The crystal-to-detector
 distance was 3.8 cm, and the data collection was carried  out in 512 x 512
 pixel mode. The initial unit cell parameters were determined by a
 least-squares fit of the angular setting of strong reflections, collected by a
 110.0 degree scan in 110 frames over three different parts of the reciprocal
 space.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62523
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.777
_diffrn_reflns_theta_min         3.569
_diffrn_ambient_temperature      150
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Platinum 135 CCD Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Helios Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating Anode'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2607
_reflns_number_total             2867
_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       
;
SAINT v7.68A (Bruker, 2009)
;
_computing_data_collection       
;
APEX 2 (Bruker, 2007)
;
_computing_data_reduction        
;
SAINT v7.68A (Bruker, 2009)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
Olex2 (Dolomanov et al., 2009), ORTEP-3 for Windows (Farrugia, 2012), 
pubCIF (Westrip, 2010), POVRAY (POVRAY, 2013), PLATON (Spek, 2020), 
Mercury (Macrae et al., 2020)
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2867
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.071
_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)+(0.0959P)²+0.7432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1627
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.40426(9) 0.43302(19) 0.52401(7) 0.0357(3) Uani 1 1 d . . . . .
N1 N 0.39211(10) 0.5786(2) 0.57293(8) 0.0289(3) Uani 1 1 d . . . . .
N2 N 0.56250(11) 0.6026(2) 0.62562(9) 0.0342(4) Uani 1 1 d . . . . .
C1 C 0.47148(12) 0.6612(3) 0.62804(10) 0.0301(4) Uani 1 1 d . . . . .
C2 C 0.46039(12) 0.8220(3) 0.68335(10) 0.0314(4) Uani 1 1 d . . . . .
C3 C 0.39767(13) 0.8055(3) 0.73204(10) 0.0356(4) Uani 1 1 d . . . . .
H3 H 0.357720 0.688739 0.728653 0.043 Uiso 1 1 calc R U . . .
C4 C 0.39333(15) 0.9589(3) 0.78544(12) 0.0426(5) Uani 1 1 d . . . . .
H4 H 0.350173 0.947449 0.818235 0.051 Uiso 1 1 calc R U . . .
C5 C 0.45178(16) 1.1279(3) 0.79078(12) 0.0459(5) Uani 1 1 d . . . . .
H5 H 0.448976 1.232653 0.827463 0.055 Uiso 1 1 calc R U . . .
C6 C 0.51434(16) 1.1456(3) 0.74305(13) 0.0460(5) Uani 1 1 d . . . . .
H6 H 0.554581 1.262170 0.746921 0.055 Uiso 1 1 calc R U . . .
C7 C 0.51829(14) 0.9940(3) 0.68982(11) 0.0380(4) Uani 1 1 d . . . . .
H7 H 0.561319 1.007156 0.656992 0.046 Uiso 1 1 calc R U . . .
C8 C 0.29061(12) 0.6528(3) 0.55352(10) 0.0302(4) Uani 1 1 d . . . . .
C9 C 0.22094(13) 0.5383(3) 0.57702(11) 0.0345(4) Uani 1 1 d . . . . .
C10 C 0.12183(14) 0.6071(3) 0.55414(13) 0.0436(5) Uani 1 1 d . . . . .
H10 H 0.072887 0.534946 0.570575 0.052 Uiso 1 1 calc R U . . .
C11 C 0.09381(15) 0.7796(3) 0.50771(13) 0.0487(5) Uani 1 1 d . . . . .
H11 H 0.025909 0.824819 0.492764 0.058 Uiso 1 1 calc R U . . .
C12 C 0.16350(16) 0.8862(3) 0.48295(13) 0.0466(5) Uani 1 1 d . . . . .
H12 H 0.142765 1.003127 0.450387 0.056 Uiso 1 1 calc R U . . .
C13 C 0.26425(14) 0.8249(3) 0.50508(11) 0.0368(4) Uani 1 1 d . . . . .
C14 C 0.25121(15) 0.3469(3) 0.62452(12) 0.0427(5) Uani 1 1 d . . . . .
H14A H 0.321045 0.313988 0.628826 0.064 Uiso 1 1 calc R U . . .
H14B H 0.206487 0.238388 0.596025 0.064 Uiso 1 1 calc R U . . .
H14C H 0.245832 0.363527 0.679702 0.064 Uiso 1 1 calc R U . . .
C15 C 0.33949(17) 0.9369(3) 0.47595(13) 0.0461(5) Uani 1 1 d . . . . .
H15A H 0.392292 0.844706 0.471958 0.069 Uiso 1 1 calc R U . . .
H15B H 0.369959 1.043957 0.515033 0.069 Uiso 1 1 calc R U . . .
H15C H 0.305389 0.995272 0.421824 0.069 Uiso 1 1 calc R U . . .
C16 C 0.65534(13) 0.6131(3) 0.68946(10) 0.0306(4) Uani 1 1 d . . . . .
C17 C 0.83700(13) 0.6125(3) 0.72716(10) 0.0319(4) Uani 1 1 d . . . . .
H17 H 0.896336 0.612056 0.711446 0.038 Uiso 1 1 calc R U . . .
C18 C 0.74281(13) 0.6127(3) 0.66759(10) 0.0315(4) Uani 1 1 d . . . . .
H18 H 0.738065 0.612488 0.611136 0.038 Uiso 1 1 calc R U . . .
H2 H 0.5671(19) 0.546(4) 0.5767(17) 0.059(7) Uiso 1 1 d . . . . .


_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
O1 N1 1.3305(18) . ?
N1 C1 1.327(2) . ?
N1 C8 1.438(2) . ?
N2 C1 1.344(2) . ?
N2 C16 1.409(2) . ?
N2 H2 0.94(3) . ?
C1 C2 1.474(2) . ?
C2 C3 1.395(2) . ?
C2 C7 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(2) . ?
C8 C13 1.397(3) . ?
C9 C10 1.392(3) . ?
C9 C14 1.502(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(3) . ?
C13 C15 1.500(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.401(2) 2_656 ?
C16 C18 1.388(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(2) . ?
C18 H18 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
O1 N1 C8 114.82(13) . . ?
C1 N1 O1 120.53(14) . . ?
C1 N1 C8 124.15(15) . . ?
C1 N2 C16 127.44(15) . . ?
C1 N2 H2 118.6(16) . . ?
C16 N2 H2 114.0(16) . . ?
N1 C1 N2 116.20(15) . . ?
N1 C1 C2 121.77(15) . . ?
N2 C1 C2 121.78(15) . . ?
C3 C2 C1 122.92(16) . . ?
C7 C2 C1 118.41(16) . . ?
C7 C2 C3 118.61(17) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.34(18) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.88(18) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.27(19) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.85(19) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.05(18) . . ?
C6 C7 H7 119.5 . . ?
C9 C8 N1 118.18(15) . . ?
C9 C8 C13 123.15(16) . . ?
C13 C8 N1 118.36(15) . . ?
C8 C9 C14 121.42(16) . . ?
C10 C9 C8 117.44(17) . . ?
C10 C9 C14 121.13(17) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.73(19) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.61(18) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 120.94(19) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C12 117.05(18) . . ?
C8 C13 C15 121.89(17) . . ?
C12 C13 C15 121.04(18) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 123.14(16) 2_656 . ?
C18 C16 N2 117.50(15) . . ?
C18 C16 C17 119.26(15) . 2_656 ?
C16 C17 H17 120.0 2_656 . ?
C18 C17 C16 119.97(16) . 2_656 ?
C18 C17 H17 120.0 . . ?
C16 C18 H18 119.6 . . ?
C17 C18 C16 120.77(16) . . ?
C17 C18 H18 119.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C18 H18 O1 0.95 2.55 3.291(2) 135.2 3_666 yes
N2 H2 O1 0.94(3) 1.90(3) 2.7622(19) 151(2) 3_666 yes

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
O1 N1 C1 N2 6.0(2) . . . . ?
O1 N1 C1 C2 -179.68(14) . . . . ?
O1 N1 C8 C9 77.35(18) . . . . ?
O1 N1 C8 C13 -96.37(18) . . . . ?
N1 C1 C2 C3 52.6(2) . . . . ?
N1 C1 C2 C7 -130.30(18) . . . . ?
N1 C8 C9 C10 -176.85(16) . . . . ?
N1 C8 C9 C14 2.6(2) . . . . ?
N1 C8 C13 C12 176.12(16) . . . . ?
N1 C8 C13 C15 -2.3(2) . . . . ?
N2 C1 C2 C3 -133.44(18) . . . . ?
N2 C1 C2 C7 43.7(2) . . . . ?
N2 C16 C18 C17 -176.75(16) . . . . ?
C1 N1 C8 C9 -110.75(19) . . . . ?
C1 N1 C8 C13 75.5(2) . . . . ?
C1 N2 C16 C17 25.9(3) . . . 2_656 ?
C1 N2 C16 C18 -157.71(17) . . . . ?
C1 C2 C3 C4 177.43(16) . . . . ?
C1 C2 C7 C6 -177.25(16) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C2 C7 C6 0.0(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C5 C6 C7 C2 -0.2(3) . . . . ?
C7 C2 C3 C4 0.3(3) . . . . ?
C8 N1 C1 N2 -165.46(15) . . . . ?
C8 N1 C1 C2 8.9(2) . . . . ?
C8 C9 C10 C11 1.9(3) . . . . ?
C9 C8 C13 C12 2.7(3) . . . . ?
C9 C8 C13 C15 -175.70(17) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C10 C11 C12 C13 -1.0(3) . . . . ?
C11 C12 C13 C8 -0.4(3) . . . . ?
C11 C12 C13 C15 177.99(19) . . . . ?
C13 C8 C9 C10 -3.5(3) . . . . ?
C13 C8 C9 C14 175.98(16) . . . . ?
C14 C9 C10 C11 -177.53(18) . . . . ?
C16 N2 C1 N1 -158.03(17) . . . . ?
C16 N2 C1 C2 27.6(3) . . . . ?
C16 C17 C18 C16 -0.1(2) 2_656 . . . ?
C17 C16 C18 C17 -0.3(2) 2_656 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: slow diffusion of hexane in a DCM solution of the compound'
####################################################################### 
# 
# 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_Ni_dimer
_database_code_depnum_ccdc_archive 'CCDC 2322741'
loop_
_audit_author_name
_audit_author_address
'Mihaela Cibian'
;Universite du Quebec a Trois Rivieres
Canada
;
_audit_update_record             
;
2024-05-16 deposited with the CCDC.	2026-05-29 downloaded from the CCDC.
;

_vrf_PLAT051_Ni_dimer            
;
PROBLEM: 
Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .       2.14 % 

RESPONSE:
A Bruker Metaljet with a liquid Ga source was employed for data collection.
;

_vrf_PLAT260_Ni_dimer            
;
PROBLEM: 
Large Average Ueq of Residue Including       O1S      0.244 

RESPONSE:
Disordered co-crystallized solvent.
;

_vrf_ABSMU01_Ni_dimer            
;
PROBLEM: 
Calculation of _exptl_absorpt_correction_mu
not performed for this radiation type.

RESPONSE: 
A Bruker Metaljet with a liquid Ga source was employed for data collection.
;

_vrf_PLAT003_Ni_dimer            
;
PROBLEM: 
Number of Uiso or Uij Restrained non-H Atoms ...          3 

RESPONSE:
Disordered co-crystallized solvent.
;

_vrf_PLAT007_Ni_dimer            
;
PROBLEM: 
Number of Unrefined Donor-H Atoms ..............          2 
H2S H1S

RESPONSE:
H atoms part of -OH group of disordered co-crystallized
solvent (ethanol) - AFIX 83 was used for calculating their
positions.
;

_vrf_PLAT083_Ni_dimer            
;
PROBLEM: 
SHELXL Second Parameter in WGHT Unusually Large. 16.56 Why ?

RESPONSE: 
No twin law was detected with TwinRotMat routine from PLATON (Spek, 2009); 
no twinning was identified upon inspection of the diffraction pattern in 
RLATT (Bruker, 2013); no twinning was identified using CELL_NOW (Bruker 2014)
;

_vrf_PLAT176_Ni_dimer            
;
PROBLEM: 
The CIF-Embedded .res File Contains SADI Records          2 

RESPONSE:
Used for modeling disordered co-crystallized solvent.
;

_vrf_PLAT178_Ni_dimer            
;
PROBLEM: 
The CIF-Embedded .res File Contains SIMU Records          1

RESPONSE:
Used for modeling disordered co-crystallized solvent.
;

_vrf_PLAT232_Ni_dimer            
;
PROBLEM: 
Hirshfeld Test Diff (M-X)  Ni1      --O1       .        5.0 s.u.   
Hirshfeld Test Diff (M-X)  Ni1      --O2_a     .        6.3 s.u.   
  
RESPONSE:
Bond involving the heaviest atom in the structure (Ni) bound to oxygen atoms.
;

_vrf_PLAT300_Ni_dimer            
;
PROBLEM: 
Atom Site Occupancy of O1S        Constrained at       0.25
Atom Site Occupancy of C1S        Constrained at       0.25
Atom Site Occupancy of C2S        Constrained at       0.25
Atom Site Occupancy of H1S        Constrained at       0.25
Atom Site Occupancy of H1SA       Constrained at       0.25
Atom Site Occupancy of H1SB       Constrained at       0.25
Atom Site Occupancy of H2SA       Constrained at       0.25
Atom Site Occupancy of H2SB       Constrained at       0.25
Atom Site Occupancy of H2SC       Constrained at       0.25

RESPONSE:
PART -1 was used for modeling co-crystallized solvent (ethanol)
disordered over a symmetry element.
;

_vrf_PLAT304_Ni_dimer            
;
PROBLEM: 
Non-Integer Number of Atoms in ..... (Resd    3)       2.25   
  
RESPONSE:
Modeling of disordered co-crystallized solvent.
;

_vrf_PLAT413_Ni_dimer            
;
PROBLEM: 
Short Inter XH3 .. XHn     H4       ..H2SC     .       1.77 Ang.  
x,y,z = 1_555    
Short Inter XH3 .. XHn     H14B     ..H2SB     .       2.07 Ang.  
-1/3+y,1/3-x+y,4/3-z = 14_456

RESPONSE:
Modeling of disordered co-crystallized solvent - calculated H positions.
;

_vrf_PLAT789_Ni_dimer            
;
PROBLEM: 
Atoms with Negative _atom_site_disorder_group  #          9    
  
RESPONSE:
Atoms part of co-crystallized solvent disordered over a symmetry element.
;

_vrf_PLAT822_Ni_dimer            
;
PROBLEM: 
CIF-embedded .res Contains Negative PART Numbers          1    
  
RESPONSE:
PART -1 was used for modeling co-crystallized solvent (ethanol)
disordered over a symmetry element.
;

_audit_creation_date             2024-05-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
mihaela.cibian@uqtr.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H64 N8 Ni2 O4, 2.5(C2 H6 O)'
_chemical_formula_sum            'C77 H79 N8 Ni2 O6.50'
_chemical_formula_weight         1337.90
_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 0.0137 0.0070 '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 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3357 3.2900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0250 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   38.0510(13)
_cell_length_b                   38.0510(13)
_cell_length_c                   12.1896(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15284.5(12)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    9818
_cell_measurement_temperature    105
_cell_measurement_theta_max      60.300
_cell_measurement_theta_min      3.365
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.685
_exptl_absorpt_coefficient_mu    3.409
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1251 before and 0.0796 after correction.
The Ratio of minimum to maximum transmission is 0.8683.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellow / brown'
_exptl_crystal_colour_primary    'yellow / brown'
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6345
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            97569
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.713
_diffrn_reflns_theta_min         3.363
_diffrn_ambient_temperature      105
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  Metaljet
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_current           2.86
_diffrn_source_power             0.199771
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_source_voltage           69.85
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5948
_reflns_number_total             7814
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
Olex2 (Dolomanov et al., 2009), ORTEP-3 for Windows (Farrugia, 2012), 
pubCIF (Westrip, 2010), POVRAY (POVRAY, 2013), PLATON (Spek, 2020), 
Mercury (Macrae et al., 2020)
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7814
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.023
_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)+(0.0394P)²+16.5646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0995
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C3S-C4S \\sim C2S-C1S
 with sigma of 0.02
 O2S-C3S \\sim O1S-C1S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1S \\sim C1S \\sim C2S: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
4. Others
 Fixed Sof: O1S(0.25) H1S(0.25) C1S(0.25) H1SA(0.25) H1SB(0.25) C2S(0.25)
 H2SA(0.25) H2SB(0.25) H2SC(0.25)
5.a Free rotating group:
 O1S(C1S,C2S)
5.b Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB), C1S(H1SA,H1SB)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C31(H31), C32(H32), C33(H33)
5.d Tetrahedral OH refined with riding coordinates:
 O1S(H1S)
5.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C4S(H4SA,H4SB,H4SC), C2S(H2SA,H2SB,H2SC)
;
_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
Ni1 Ni 0.43110(2) 0.51374(2) 0.28050(2) 0.02979(8) Uani 1 1 d . . . . .
O1 O 0.41108(4) 0.54849(4) 0.25923(11) 0.0355(3) Uani 1 1 d . . . . .
O2 O 0.59231(4) 0.50833(4) 0.85362(11) 0.0355(3) Uani 1 1 d . . . . .
N1 N 0.42462(5) 0.57807(5) 0.33989(13) 0.0320(3) Uani 1 1 d . . . . .
N2 N 0.45744(5) 0.54695(5) 0.40428(13) 0.0318(3) Uani 1 1 d . . . . .
N3 N 0.59123(5) 0.54363(5) 0.87509(13) 0.0337(4) Uani 1 1 d . . . . .
N4 N 0.55880(5) 0.53053(5) 0.71271(13) 0.0321(3) Uani 1 1 d . . . . .
C1 C 0.44891(6) 0.57672(6) 0.41495(15) 0.0314(4) Uani 1 1 d . . . . .
C2 C 0.46470(6) 0.60774(6) 0.50408(16) 0.0335(4) Uani 1 1 d . . . . .
C3 C 0.43834(7) 0.60986(7) 0.57879(18) 0.0475(5) Uani 1 1 d . . . . .
H3 H 0.409881 0.592793 0.570005 0.057 Uiso 1 1 calc R U . . .
C4 C 0.45318(8) 0.63665(8) 0.6660(2) 0.0567(6) Uani 1 1 d . . . . .
H4 H 0.434952 0.637715 0.717329 0.068 Uiso 1 1 calc R U . . .
C5 C 0.49463(8) 0.66192(8) 0.6786(2) 0.0535(6) Uani 1 1 d . . . . .
H5 H 0.504867 0.680306 0.738492 0.064 Uiso 1 1 calc R U . . .
C6 C 0.52093(7) 0.66031(7) 0.60398(18) 0.0456(5) Uani 1 1 d . . . . .
H6 H 0.549346 0.677792 0.612361 0.055 Uiso 1 1 calc R U . . .
C7 C 0.50632(6) 0.63344(6) 0.51693(17) 0.0382(4) Uani 1 1 d . . . . .
H7 H 0.524688 0.632507 0.465824 0.046 Uiso 1 1 calc R U . . .
C8 C 0.41972(6) 0.61227(6) 0.31571(15) 0.0316(4) Uani 1 1 d . . . . .
C9 C 0.38413(6) 0.61115(6) 0.34758(16) 0.0343(4) Uani 1 1 d . . . . .
C10 C 0.38101(6) 0.64552(6) 0.32578(17) 0.0380(4) Uani 1 1 d . . . . .
H10 H 0.357487 0.646229 0.348483 0.046 Uiso 1 1 calc R U . . .
C11 C 0.41165(7) 0.67846(6) 0.27169(17) 0.0409(5) Uani 1 1 d . . . . .
H11 H 0.409049 0.701627 0.257820 0.049 Uiso 1 1 calc R U . . .
C12 C 0.44611(6) 0.67808(6) 0.23746(17) 0.0386(5) Uani 1 1 d . . . . .
H12 H 0.466689 0.700714 0.198829 0.046 Uiso 1 1 calc R U . . .
C13 C 0.45087(6) 0.64484(6) 0.25913(16) 0.0346(4) Uani 1 1 d . . . . .
C14 C 0.34949(6) 0.57400(7) 0.39924(19) 0.0457(5) Uani 1 1 d . . . . .
H14A H 0.329197 0.558294 0.343092 0.069 Uiso 1 1 calc R U . . .
H14B H 0.337039 0.582268 0.456532 0.069 Uiso 1 1 calc R U . . .
H14C H 0.359706 0.557267 0.431696 0.069 Uiso 1 1 calc R U . . .
C15 C 0.48820(6) 0.64412(7) 0.22095(19) 0.0435(5) Uani 1 1 d . . . . .
H15A H 0.505659 0.647763 0.284065 0.065 Uiso 1 1 calc R U . . .
H15B H 0.503054 0.666117 0.168213 0.065 Uiso 1 1 calc R U . . .
H15C H 0.480137 0.618008 0.185773 0.065 Uiso 1 1 calc R U . . .
C16 C 0.48312(6) 0.54436(5) 0.48510(15) 0.0305(4) Uani 1 1 d . . . . .
C17 C 0.47229(6) 0.53753(6) 0.59507(16) 0.0330(4) Uani 1 1 d . . . . .
H17 H 0.447289 0.534944 0.618461 0.040 Uiso 1 1 calc R U . . .
C18 C 0.49782(6) 0.53446(5) 0.67110(16) 0.0328(4) Uani 1 1 d . . . . .
H18 H 0.490303 0.530009 0.746310 0.039 Uiso 1 1 calc R U . . .
C19 C 0.53437(6) 0.53787(5) 0.63757(15) 0.0310(4) Uani 1 1 d . . . . .
C20 C 0.54563(6) 0.54552(5) 0.52817(15) 0.0316(4) Uani 1 1 d . . . . .
H20 H 0.570820 0.548506 0.504974 0.038 Uiso 1 1 calc R U . . .
C21 C 0.52019(6) 0.54881(5) 0.45246(16) 0.0315(4) Uani 1 1 d . . . . .
H21 H 0.528145 0.554152 0.377677 0.038 Uiso 1 1 calc R U . . .
C22 C 0.57383(6) 0.55483(6) 0.79959(16) 0.0319(4) Uani 1 1 d . . . . .
C23 C 0.57470(6) 0.59411(6) 0.81620(15) 0.0324(4) Uani 1 1 d . . . . .
C24 C 0.54624(6) 0.59682(6) 0.88160(17) 0.0381(4) Uani 1 1 d . . . . .
H24 H 0.524744 0.573009 0.913755 0.046 Uiso 1 1 calc R U . . .
C25 C 0.54904(7) 0.63407(6) 0.90018(18) 0.0425(5) Uani 1 1 d . . . . .
H25 H 0.529479 0.635674 0.945057 0.051 Uiso 1 1 calc R U . . .
C26 C 0.58013(7) 0.66886(6) 0.85379(18) 0.0432(5) Uani 1 1 d . . . . .
H26 H 0.582225 0.694416 0.867443 0.052 Uiso 1 1 calc R U . . .
C27 C 0.60805(7) 0.66629(6) 0.78768(19) 0.0433(5) Uani 1 1 d . . . . .
H27 H 0.629314 0.690203 0.755267 0.052 Uiso 1 1 calc R U . . .
C28 C 0.60555(6) 0.62917(6) 0.76773(17) 0.0376(4) Uani 1 1 d . . . . .
H28 H 0.624807 0.627696 0.721213 0.045 Uiso 1 1 calc R U . . .
C29 C 0.61701(6) 0.56774(6) 0.96334(15) 0.0329(4) Uani 1 1 d . . . . .
C30 C 0.60013(7) 0.56433(6) 1.06686(17) 0.0410(5) Uani 1 1 d . . . . .
C31 C 0.62681(8) 0.58774(7) 1.15093(18) 0.0496(6) Uani 1 1 d . . . . .
H31 H 0.616485 0.586380 1.222715 0.060 Uiso 1 1 calc R U . . .
C32 C 0.66746(8) 0.61253(7) 1.1316(2) 0.0521(6) Uani 1 1 d . . . . .
H32 H 0.684870 0.628241 1.189706 0.062 Uiso 1 1 calc R U . . .
C33 C 0.68312(7) 0.61478(6) 1.02907(19) 0.0457(5) Uani 1 1 d . . . . .
H33 H 0.711379 0.632028 1.017075 0.055 Uiso 1 1 calc R U . . .
C34 C 0.65839(6) 0.59227(6) 0.94203(17) 0.0358(4) Uani 1 1 d . . . . .
C35 C 0.55577(7) 0.53719(8) 1.0895(2) 0.0565(6) Uani 1 1 d . . . . .
H35A H 0.540695 0.550167 1.063035 0.085 Uiso 1 1 calc R U . . .
H35B H 0.551526 0.532427 1.168649 0.085 Uiso 1 1 calc R U . . .
H35C H 0.546106 0.511237 1.051630 0.085 Uiso 1 1 calc R U . . .
C36 C 0.67609(6) 0.59453(7) 0.83037(18) 0.0430(5) Uani 1 1 d . . . . .
H36A H 0.657966 0.570024 0.788680 0.065 Uiso 1 1 calc R U . . .
H36B H 0.702699 0.596608 0.838067 0.065 Uiso 1 1 calc R U . . .
H36C H 0.679148 0.618451 0.791487 0.065 Uiso 1 1 calc R U . . .
O2S O 0.46151(5) 0.55841(6) 1.00942(15) 0.0595(5) Uani 1 1 d D . . . .
C3S C 0.43880(8) 0.57483(8) 0.9631(3) 0.0663(7) Uani 1 1 d D . . . .
H3SA H 0.456898 0.598823 0.918087 0.080 Uiso 1 1 calc R U . . .
H3SB H 0.427398 0.583860 1.022545 0.080 Uiso 1 1 calc R U . . .
C4S C 0.40520(9) 0.54440(10) 0.8935(3) 0.0783(9) Uani 1 1 d D . . . .
H4SA H 0.416455 0.535446 0.834620 0.118 Uiso 1 1 calc R U . . .
H4SB H 0.390251 0.556691 0.861505 0.118 Uiso 1 1 calc R U . . .
H4SC H 0.386772 0.521024 0.938520 0.118 Uiso 1 1 calc R U . . .
O1S O 0.3047(10) 0.6227(10) 0.664(3) 0.32(2) Uani 0.25 1 d DG U P A -1
H1S H 0.292465 0.598329 0.683918 0.480 Uiso 0.25 1 calc R U P A -1
C1S C 0.3407(11) 0.6450(7) 0.728(4) 0.28(3) Uani 0.25 1 d DG U P A -1
H1SA H 0.334183 0.654023 0.797727 0.334 Uiso 0.25 1 calc R U P A -1
H1SB H 0.360844 0.669350 0.687574 0.334 Uiso 0.25 1 calc R U P A -1
C2S C 0.3577(5) 0.6173(6) 0.752(2) 0.138(8) Uani 0.25 1 d DG U P A -1
H2SA H 0.347778 0.595697 0.696894 0.207 Uiso 0.25 1 calc R U P A -1
H2SB H 0.348987 0.605350 0.825064 0.207 Uiso 0.25 1 calc R U P A -1
H2SC H 0.387436 0.633046 0.749347 0.207 Uiso 0.25 1 calc R U P A -1
H2S H 0.4443(12) 0.5369(12) 1.058(3) 0.115(13) Uiso 1 1 d . . . . .


_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
Ni1 O1 1.8445(13) . ?
Ni1 O2 1.8502(13) 10_666 ?
Ni1 N2 1.9004(15) . ?
Ni1 N4 1.9081(15) 10_666 ?
O1 N1 1.3852(19) . ?
O2 N3 1.3894(19) . ?
N1 C1 1.320(2) . ?
N1 C8 1.435(2) . ?
N2 C1 1.332(2) . ?
N2 C16 1.425(2) . ?
N3 C22 1.322(2) . ?
N3 C29 1.436(2) . ?
N4 C19 1.428(2) . ?
N4 C22 1.332(2) . ?
C1 C2 1.492(3) . ?
C2 C3 1.387(3) . ?
C2 C7 1.393(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(3) . ?
C8 C13 1.395(3) . ?
C9 C10 1.397(3) . ?
C9 C14 1.506(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(3) . ?
C13 C15 1.508(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.388(3) . ?
C16 C21 1.392(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(3) . ?
C19 C20 1.386(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.492(3) . ?
C23 C24 1.389(3) . ?
C23 C28 1.393(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(3) . ?
C29 C34 1.396(3) . ?
C30 C31 1.404(3) . ?
C30 C35 1.500(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(3) . ?
C34 C36 1.502(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O2S C3S 1.413(3) . ?
O2S H2S 0.96(4) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.488(4) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
O1S H1S 0.8400 . ?
O1S C1S 1.4315 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.5165 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O2 85.62(6) . 10_666 ?
O1 Ni1 N2 84.52(6) . . ?
O1 Ni1 N4 167.61(6) . 10_666 ?
O2 Ni1 N2 167.83(6) 10_666 . ?
O2 Ni1 N4 84.34(6) 10_666 10_666 ?
N2 Ni1 N4 106.29(6) . 10_666 ?
N1 O1 Ni1 111.32(10) . . ?
N3 O2 Ni1 111.41(10) . 10_666 ?
O1 N1 C8 115.29(14) . . ?
C1 N1 O1 116.33(14) . . ?
C1 N1 C8 126.08(16) . . ?
C1 N2 Ni1 111.80(12) . . ?
C1 N2 C16 117.29(15) . . ?
C16 N2 Ni1 130.90(12) . . ?
O2 N3 C29 114.69(14) . . ?
C22 N3 O2 116.24(15) . . ?
C22 N3 C29 127.43(16) . . ?
C19 N4 Ni1 129.69(12) . 10_666 ?
C22 N4 Ni1 111.85(12) . 10_666 ?
C22 N4 C19 118.00(15) . . ?
N1 C1 N2 116.02(16) . . ?
N1 C1 C2 119.14(16) . . ?
N2 C1 C2 124.84(16) . . ?
C3 C2 C1 120.50(18) . . ?
C3 C2 C7 119.14(19) . . ?
C7 C2 C1 120.27(17) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.5(2) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.1(2) . . ?
C6 C7 H7 120.0 . . ?
C9 C8 N1 118.79(17) . . ?
C9 C8 C13 123.21(17) . . ?
C13 C8 N1 117.99(17) . . ?
C8 C9 C10 117.15(18) . . ?
C8 C9 C14 121.87(17) . . ?
C10 C9 C14 120.94(18) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.84(19) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.63(19) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.54(19) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C15 121.74(17) . . ?
C12 C13 C8 117.56(18) . . ?
C12 C13 C15 120.70(18) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 122.07(17) . . ?
C17 C16 C21 119.11(17) . . ?
C21 C16 N2 118.82(16) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.36(18) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.29(18) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 N4 120.73(17) . . ?
C20 C19 N4 119.65(17) . . ?
C20 C19 C18 119.45(17) . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.15(18) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.61(17) . . ?
C20 C21 H21 119.7 . . ?
N3 C22 N4 116.10(17) . . ?
N3 C22 C23 117.67(16) . . ?
N4 C22 C23 126.15(17) . . ?
C24 C23 C22 121.63(17) . . ?
C24 C23 C28 119.15(18) . . ?
C28 C23 C22 119.19(18) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.36(19) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.61(19) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(2) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 120.1 . . ?
C27 C28 C23 119.74(19) . . ?
C27 C28 H28 120.1 . . ?
C30 C29 N3 118.93(18) . . ?
C30 C29 C34 122.99(18) . . ?
C34 C29 N3 118.02(17) . . ?
C29 C30 C31 116.7(2) . . ?
C29 C30 C35 122.6(2) . . ?
C31 C30 C35 120.7(2) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.4(2) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(2) . . ?
C34 C33 H33 119.4 . . ?
C29 C34 C36 122.04(18) . . ?
C33 C34 C29 117.32(19) . . ?
C33 C34 C36 120.64(19) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C3S O2S H2S 109(2) . . ?
O2S C3S H3SA 109.4 . . ?
O2S C3S H3SB 109.4 . . ?
O2S C3S C4S 111.2(2) . . ?
H3SA C3S H3SB 108.0 . . ?
C4S C3S H3SA 109.4 . . ?
C4S C3S H3SB 109.4 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SA 110.1 . . ?
O1S C1S H1SB 110.1 . . ?
O1S C1S C2S 107.9 . . ?
H1SA C1S H1SB 108.4 . . ?
C2S C1S H1SA 110.1 . . ?
C2S C1S H1SB 110.1 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 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
Ni1 O1 N1 C1 0.58(19) . . . . ?
Ni1 O1 N1 C8 164.42(12) . . . . ?
Ni1 O2 N3 C22 0.82(19) 10_666 . . . ?
Ni1 O2 N3 C29 -165.70(12) 10_666 . . . ?
Ni1 N2 C1 N1 -0.3(2) . . . . ?
Ni1 N2 C1 C2 179.67(15) . . . . ?
Ni1 N2 C16 C17 -116.53(18) . . . . ?
Ni1 N2 C16 C21 63.4(2) . . . . ?
Ni1 N4 C19 C18 108.67(19) 10_666 . . . ?
Ni1 N4 C19 C20 -66.5(2) 10_666 . . . ?
Ni1 N4 C22 N3 -2.4(2) 10_666 . . . ?
Ni1 N4 C22 C23 174.18(15) 10_666 . . . ?
O1 N1 C1 N2 -0.2(2) . . . . ?
O1 N1 C1 C2 179.84(15) . . . . ?
O1 N1 C8 C9 90.5(2) . . . . ?
O1 N1 C8 C13 -88.3(2) . . . . ?
O2 Ni1 O1 N1 -173.44(12) 10_666 . . . ?
O2 N3 C22 N4 1.1(2) . . . . ?
O2 N3 C22 C23 -175.80(15) . . . . ?
O2 N3 C29 C30 -98.2(2) . . . . ?
O2 N3 C29 C34 78.9(2) . . . . ?
N1 C1 C2 C3 63.6(3) . . . . ?
N1 C1 C2 C7 -120.1(2) . . . . ?
N1 C8 C9 C10 178.00(17) . . . . ?
N1 C8 C9 C14 -4.5(3) . . . . ?
N1 C8 C13 C12 -179.11(17) . . . . ?
N1 C8 C13 C15 1.8(3) . . . . ?
N2 Ni1 O1 N1 -0.58(11) . . . . ?
N2 C1 C2 C3 -116.4(2) . . . . ?
N2 C1 C2 C7 60.0(3) . . . . ?
N2 C16 C17 C18 178.82(17) . . . . ?
N2 C16 C21 C20 -178.43(16) . . . . ?
N3 C22 C23 C24 -83.6(2) . . . . ?
N3 C22 C23 C28 94.4(2) . . . . ?
N3 C29 C30 C31 178.38(17) . . . . ?
N3 C29 C30 C35 -1.6(3) . . . . ?
N3 C29 C34 C33 -178.63(17) . . . . ?
N3 C29 C34 C36 1.1(3) . . . . ?
N4 Ni1 O1 N1 150.7(3) 10_666 . . . ?
N4 C19 C20 C21 173.79(16) . . . . ?
N4 C22 C23 C24 99.9(2) . . . . ?
N4 C22 C23 C28 -82.1(3) . . . . ?
C1 N1 C8 C9 -107.4(2) . . . . ?
C1 N1 C8 C13 73.8(2) . . . . ?
C1 N2 C16 C17 61.9(2) . . . . ?
C1 N2 C16 C21 -118.09(19) . . . . ?
C1 C2 C3 C4 175.3(2) . . . . ?
C1 C2 C7 C6 -175.71(19) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C3 C2 C7 C6 0.7(3) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C5 C6 C7 C2 0.1(3) . . . . ?
C7 C2 C3 C4 -1.1(3) . . . . ?
C8 N1 C1 N2 -162.02(17) . . . . ?
C8 N1 C1 C2 18.0(3) . . . . ?
C8 C9 C10 C11 2.0(3) . . . . ?
C9 C8 C13 C12 2.2(3) . . . . ?
C9 C8 C13 C15 -176.93(18) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 C13 -1.4(3) . . . . ?
C11 C12 C13 C8 0.3(3) . . . . ?
C11 C12 C13 C15 179.37(19) . . . . ?
C13 C8 C9 C10 -3.3(3) . . . . ?
C13 C8 C9 C14 174.24(19) . . . . ?
C14 C9 C10 C11 -175.5(2) . . . . ?
C16 N2 C1 N1 -179.09(16) . . . . ?
C16 N2 C1 C2 0.9(3) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C17 C16 C21 C20 1.5(3) . . . . ?
C17 C18 C19 N4 -173.36(16) . . . . ?
C17 C18 C19 C20 1.8(3) . . . . ?
C18 C19 C20 C21 -1.5(3) . . . . ?
C19 N4 C22 N3 170.56(17) . . . . ?
C19 N4 C22 C23 -12.8(3) . . . . ?
C19 C20 C21 C16 -0.2(3) . . . . ?
C21 C16 C17 C18 -1.2(3) . . . . ?
C22 N3 C29 C30 97.0(2) . . . . ?
C22 N3 C29 C34 -85.8(2) . . . . ?
C22 N4 C19 C18 -62.8(2) . . . . ?
C22 N4 C19 C20 121.97(19) . . . . ?
C22 C23 C24 C25 176.61(18) . . . . ?
C22 C23 C28 C27 -176.32(18) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C24 C23 C28 C27 1.7(3) . . . . ?
C24 C25 C26 C27 0.9(3) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C26 C27 C28 C23 -0.8(3) . . . . ?
C28 C23 C24 C25 -1.3(3) . . . . ?
C29 N3 C22 N4 165.63(18) . . . . ?
C29 N3 C22 C23 -11.3(3) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C30 C29 C34 C33 -1.6(3) . . . . ?
C30 C29 C34 C36 178.19(18) . . . . ?
C30 C31 C32 C33 -0.5(3) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C32 C33 C34 C29 0.7(3) . . . . ?
C32 C33 C34 C36 -179.0(2) . . . . ?
C34 C29 C30 C31 1.3(3) . . . . ?
C34 C29 C30 C35 -178.60(19) . . . . ?
C35 C30 C31 C32 179.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol/water'
