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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_dt1_1a
_database_code_depnum_ccdc_archive 'CCDC 2301238'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2023-10-14 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_audit_creation_date             2023-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 Cu N8 O2, 2(Cl O4)'
_chemical_formula_sum            'C18 H22 Cl2 Cu N8 O10'
_chemical_formula_weight         644.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.6542(7)
_cell_length_b                   15.3891(12)
_cell_length_c                   16.7669(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.803(3)
_cell_angle_gamma                90
_cell_volume                     2468.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.50
_cell_measurement_theta_min      3.92
_shelx_estimated_absorpt_T_max   0.697
_shelx_estimated_absorpt_T_min   0.652
_exptl_absorpt_coefficient_mu    3.891
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1596 before and 0.0794 after correction.
The Ratio of minimum to maximum transmission is 0.7280.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12040
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_min         3.916
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1980
_reflns_number_total             2221
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2221
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      1.048
_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)+(0.0717P)²+19.3906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1771
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 C00I-C3 \\sim C00I-C3A
 with sigma of 0.04
 C00I-C2 \\sim C00I-C2A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C00I) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms
of 0.01
4. Others
 Fixed Sof: H00F(0.6) H00G(0.6) H00I(0.4) H00J(0.4) C3(0.6) H3A(0.6) H3B(0.6)
 C2(0.6) H2(0.6) C2A(0.4) H2A(0.4) C3A(0.4) H3AA(0.4) H3AB(0.4)
5.a Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00C), C00G(H00D,H00E), C00I(H00F,H00G), C00I(H00I,H00J)
5.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00H(H00H), C2(H2), C2A(H2A)
5.c X=CH2 refined with riding coordinates:
 C3(H3A,H3B), C3A(H3AA,H3AB)
;
_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
Cu01 Cu 0.750000 0.65643(6) 0.500000 0.0409(3) Uani 1 2 d S T P . .
Cl02 Cl 0.41879(13) 0.59623(9) 0.69576(8) 0.0572(4) Uani 1 1 d . . . . .
O003 O 0.8951(3) 0.6709(2) 0.6200(2) 0.0456(8) Uani 1 1 d . . . . .
O004 O 0.5681(4) 0.6096(3) 0.7071(2) 0.0622(11) Uani 1 1 d . . . . .
N005 N 0.9011(4) 0.5648(2) 0.4966(2) 0.0389(9) Uani 1 1 d . . . . .
O006 O 0.3641(4) 0.6178(3) 0.6140(2) 0.0613(10) Uani 1 1 d . . . . .
N007 N 0.6596(4) 0.7476(3) 0.5615(3) 0.0484(10) Uani 1 1 d . . . . .
O008 O 0.3891(5) 0.5059(3) 0.7081(3) 0.0762(13) Uani 1 1 d . . . . .
N009 N 0.5272(5) 0.7732(3) 0.5571(3) 0.0572(12) Uani 1 1 d . . . . .
O00A O 0.3550(5) 0.6505(4) 0.7487(3) 0.0967(19) Uani 1 1 d . . . . .
C00B C 0.8883(5) 0.4999(3) 0.4438(3) 0.0385(10) Uani 1 1 d . . . . .
H00B H 0.809735 0.498702 0.402966 0.046 Uiso 1 1 calc R U . . .
C00C C 1.0144(5) 0.5656(3) 0.5533(3) 0.0391(10) Uani 1 1 d . . . . .
N00D N 0.5227(6) 0.8241(3) 0.6217(3) 0.0672(14) Uani 1 1 d . . . . .
C00E C 1.0318(5) 0.6406(3) 0.6113(3) 0.0461(12) Uani 1 1 d . . . . .
H00A H 1.081410 0.621509 0.663926 0.055 Uiso 1 1 calc R U . . .
H00C H 1.086824 0.687515 0.590113 0.055 Uiso 1 1 calc R U . . .
C00F C 0.7372(6) 0.7820(3) 0.6279(3) 0.0536(13) Uani 1 1 d . . . . .
C00G C 0.8871(6) 0.7596(3) 0.6459(3) 0.0538(13) Uani 1 1 d . . . . .
H00D H 0.944331 0.797921 0.615888 0.065 Uiso 1 1 calc R U . . .
H00E H 0.920061 0.765162 0.704185 0.065 Uiso 1 1 calc R U . . .
C00H C 0.6493(7) 0.8322(4) 0.6660(4) 0.0680(17) Uani 1 1 d . . . . .
H00H H 0.672649 0.865699 0.713522 0.082 Uiso 1 1 calc R U . . .
C00I C 0.3845(9) 0.8586(6) 0.6371(5) 0.099(3) Uani 1 1 d D U . . .
H00F H 0.310662 0.814010 0.625092 0.119 Uiso 0.6 1 calc R U P A 1
H00G H 0.387994 0.876841 0.693984 0.119 Uiso 0.6 1 calc R U P A 1
H00I H 0.313026 0.827580 0.599674 0.119 Uiso 0.4 1 calc R U P B 2
H00J H 0.371888 0.839347 0.692019 0.119 Uiso 0.4 1 calc R U P B 2
C3 C 0.437(2) 0.9972(11) 0.5929(12) 0.125(6) Uani 0.6 1 d D U P C 1
H3A H 0.513455 0.997761 0.634767 0.150 Uiso 0.6 1 calc R U P C 1
H3B H 0.419608 1.045890 0.558052 0.150 Uiso 0.6 1 calc R U P C 1
C2 C 0.3576(17) 0.9324(9) 0.5836(11) 0.109(5) Uani 0.6 1 d D U P C 1
H2 H 0.280567 0.931668 0.541808 0.131 Uiso 0.6 1 calc R U P C 1
C2A C 0.348(2) 0.9463(10) 0.6324(11) 0.082(6) Uani 0.4 1 d D U P C 2
H2A H 0.321687 0.960989 0.683315 0.099 Uiso 0.4 1 calc R U P C 2
C3A C 0.334(2) 1.0145(12) 0.5912(13) 0.092(6) Uani 0.4 1 d D U P C 2
H3AA H 0.354378 1.014391 0.537459 0.111 Uiso 0.4 1 calc R U P C 2
H3AB H 0.302168 1.066291 0.613843 0.111 Uiso 0.4 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O003 2.302(3) . ?
Cu01 O003 2.302(3) 2_656 ?
Cu01 N005 2.035(4) . ?
Cu01 N005 2.035(4) 2_656 ?
Cu01 N007 2.009(4) 2_656 ?
Cu01 N007 2.009(4) . ?
Cl02 O004 1.443(4) . ?
Cl02 O006 1.440(4) . ?
Cl02 O008 1.439(5) . ?
Cl02 O00A 1.419(5) . ?
O003 C00E 1.426(6) . ?
O003 C00G 1.438(6) . ?
N005 C00B 1.330(6) . ?
N005 C00C 1.348(6) . ?
N007 N009 1.331(6) . ?
N007 C00F 1.362(7) . ?
N009 N00D 1.341(6) . ?
C00B H00B 0.9500 . ?
C00B C00C 1.374(6) 5_766 ?
C00C C00E 1.503(6) . ?
N00D C00H 1.348(8) . ?
N00D C00I 1.491(9) . ?
C00E H00A 0.9900 . ?
C00E H00C 0.9900 . ?
C00F C00G 1.479(8) . ?
C00F C00H 1.369(8) . ?
C00G H00D 0.9900 . ?
C00G H00E 0.9900 . ?
C00H H00H 0.9500 . ?
C00I H00F 0.9900 . ?
C00I H00G 0.9900 . ?
C00I H00I 0.9900 . ?
C00I H00J 0.9900 . ?
C00I C2 1.449(16) . ?
C00I C2A 1.396(16) . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
C3 C2 1.253(18) . ?
C2 H2 0.9500 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.252(19) . ?
C3A H3AA 0.9500 . ?
C3A H3AB 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
O003 Cu01 O003 168.88(17) 2_656 . ?
N005 Cu01 O003 113.35(14) 2_656 . ?
N005 Cu01 O003 74.80(13) . . ?
N005 Cu01 O003 74.80(13) 2_656 2_656 ?
N005 Cu01 O003 113.35(14) . 2_656 ?
N005 Cu01 N005 92.3(2) 2_656 . ?
N007 Cu01 O003 74.87(15) 2_656 2_656 ?
N007 Cu01 O003 97.22(15) 2_656 . ?
N007 Cu01 O003 74.87(15) . . ?
N007 Cu01 O003 97.22(15) . 2_656 ?
N007 Cu01 N005 149.43(16) . . ?
N007 Cu01 N005 96.12(17) 2_656 . ?
N007 Cu01 N005 149.43(16) 2_656 2_656 ?
N007 Cu01 N005 96.12(17) . 2_656 ?
N007 Cu01 N007 91.4(3) 2_656 . ?
O006 Cl02 O004 108.9(3) . . ?
O008 Cl02 O004 109.5(3) . . ?
O008 Cl02 O006 107.8(3) . . ?
O00A Cl02 O004 110.1(3) . . ?
O00A Cl02 O006 109.0(3) . . ?
O00A Cl02 O008 111.5(4) . . ?
C00E O003 Cu01 109.9(3) . . ?
C00E O003 C00G 115.5(4) . . ?
C00G O003 Cu01 107.7(3) . . ?
C00B N005 Cu01 122.5(3) . . ?
C00B N005 C00C 118.0(4) . . ?
C00C N005 Cu01 119.3(3) . . ?
N009 N007 Cu01 131.3(4) . . ?
N009 N007 C00F 110.3(4) . . ?
C00F N007 Cu01 117.5(3) . . ?
N007 N009 N00D 105.4(4) . . ?
N005 C00B H00B 119.1 . . ?
N005 C00B C00C 121.7(4) . 5_766 ?
C00C C00B H00B 119.1 5_766 . ?
N005 C00C C00B 120.2(4) . 5_766 ?
N005 C00C C00E 118.1(4) . . ?
C00B C00C C00E 121.6(4) 5_766 . ?
N009 N00D C00H 111.9(5) . . ?
N009 N00D C00I 118.4(6) . . ?
C00H N00D C00I 129.6(6) . . ?
O003 C00E C00C 107.1(4) . . ?
O003 C00E H00A 110.3 . . ?
O003 C00E H00C 110.3 . . ?
C00C C00E H00A 110.3 . . ?
C00C C00E H00C 110.3 . . ?
H00A C00E H00C 108.6 . . ?
N007 C00F C00G 119.4(5) . . ?
N007 C00F C00H 107.2(5) . . ?
C00H C00F C00G 133.4(5) . . ?
O003 C00G C00F 104.5(4) . . ?
O003 C00G H00D 110.8 . . ?
O003 C00G H00E 110.8 . . ?
C00F C00G H00D 110.8 . . ?
C00F C00G H00E 110.8 . . ?
H00D C00G H00E 108.9 . . ?
N00D C00H C00F 105.3(5) . . ?
N00D C00H H00H 127.4 . . ?
C00F C00H H00H 127.4 . . ?
N00D C00I H00F 110.7 . . ?
N00D C00I H00G 110.7 . . ?
N00D C00I H00I 106.3 . . ?
N00D C00I H00J 106.3 . . ?
H00F C00I H00G 108.8 . . ?
H00I C00I H00J 106.4 . . ?
C2 C00I N00D 105.1(10) . . ?
C2 C00I H00F 110.7 . . ?
C2 C00I H00G 110.7 . . ?
C2A C00I N00D 124.1(13) . . ?
C2A C00I H00I 106.3 . . ?
C2A C00I H00J 106.3 . . ?
H3A C3 H3B 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 H3B 120.0 . . ?
C00I C2 H2 120.2 . . ?
C3 C2 C00I 119.5(15) . . ?
C3 C2 H2 120.2 . . ?
C00I C2A H2A 105.9 . . ?
C3A C2A C00I 148.2(19) . . ?
C3A C2A H2A 105.9 . . ?
C2A C3A H3AA 120.0 . . ?
C2A C3A H3AB 120.0 . . ?
H3AA C3A H3AB 120.0 . . ?

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
Cu01 O003 C00E C00C -34.5(4) . . . . ?
Cu01 O003 C00G C00F 41.1(5) . . . . ?
Cu01 N005 C00B C00C -174.3(3) . . . 5_766 ?
Cu01 N005 C00C C00B 174.5(3) . . . 5_766 ?
Cu01 N005 C00C C00E -6.9(6) . . . . ?
Cu01 N007 N009 N00D 168.8(4) . . . . ?
Cu01 N007 C00F C00G 7.6(7) . . . . ?
Cu01 N007 C00F C00H -171.4(4) . . . . ?
N005 C00C C00E O003 29.1(6) . . . . ?
N007 N009 N00D C00H 0.9(7) . . . . ?
N007 N009 N00D C00I -175.9(6) . . . . ?
N007 C00F C00G O003 -34.8(7) . . . . ?
N007 C00F C00H N00D 1.3(7) . . . . ?
N009 N007 C00F C00G 178.1(5) . . . . ?
N009 N007 C00F C00H -0.9(6) . . . . ?
N009 N00D C00H C00F -1.4(7) . . . . ?
N009 N00D C00I C2 -80.3(10) . . . . ?
N009 N00D C00I C2A -113.3(12) . . . . ?
C00B N005 C00C C00B -0.8(7) . . . 5_766 ?
C00B N005 C00C C00E 177.8(4) . . . . ?
C00B C00C C00E O003 -152.2(4) 5_766 . . . ?
C00C N005 C00B C00C 0.9(7) . . . 5_766 ?
N00D C00I C2 C3 -64(2) . . . . ?
N00D C00I C2A C3A 56(5) . . . . ?
C00E O003 C00G C00F 164.3(4) . . . . ?
C00F N007 N009 N00D 0.0(6) . . . . ?
C00G O003 C00E C00C -156.5(4) . . . . ?
C00G C00F C00H N00D -177.4(6) . . . . ?
C00H N00D C00I C2 103.6(10) . . . . ?
C00H N00D C00I C2A 70.6(14) . . . . ?
C00H C00F C00G O003 143.8(7) . . . . ?
C00I N00D C00H C00F 174.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Et2O into MeCN/MeOH solution'
####################################################################### 
# 
# 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_DT1_2A
_database_code_depnum_ccdc_archive 'CCDC 2301239'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2023-10-14 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_audit_creation_date             2023-10-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 N8 O2 Zn, 2(B F4)'
_chemical_formula_sum            'C20 H30 B2 F8 N8 O2 Zn'
_chemical_formula_weight         653.51
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.5350(9)
_cell_length_b                   14.0069(7)
_cell_length_c                   10.0241(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.699(2)
_cell_angle_gamma                90
_cell_volume                     2742.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8236
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      75.40
_cell_measurement_theta_min      3.88
_shelx_estimated_absorpt_T_max   0.747
_shelx_estimated_absorpt_T_min   0.532
_exptl_absorpt_coefficient_mu    2.066
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_correction_T_min  0.5351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1209 before and 0.0620 after correction.
The Ratio of minimum to maximum transmission is 0.7097.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8993
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.198
_diffrn_reflns_theta_min         3.883
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2293
_reflns_number_total             2485
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2485
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.082
_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)+(0.1191P)²+9.2825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.1990
_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
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C7(H7A,H7B), C9(H9A,H9B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.17786(5) 0.250000 0.0345(3) Uani 1 2 d S T P . .
F2 F 0.68499(15) 0.0418(2) 0.7474(3) 0.0662(8) Uani 1 1 d . . . . .
F4 F 0.68369(14) 0.1053(2) 0.5387(2) 0.0571(7) Uani 1 1 d . . . . .
F1 F 0.69863(15) 0.2017(2) 0.7197(3) 0.0643(8) Uani 1 1 d . . . . .
F3 F 0.59497(15) 0.1326(3) 0.6791(3) 0.0738(9) Uani 1 1 d . . . . .
N1 N 0.50049(15) 0.0678(2) 0.0987(3) 0.0328(7) Uani 1 1 d . . . . .
O1 O 0.60239(15) 0.1760(2) 0.1566(3) 0.0516(8) Uani 1 1 d . . . . .
N2 N 0.56365(18) 0.2657(2) 0.3619(3) 0.0425(8) Uani 1 1 d . . . . .
N4 N 0.6097(2) 0.3478(3) 0.5157(4) 0.0486(9) Uani 1 1 d . . . . .
N3 N 0.5492(2) 0.3157(3) 0.4702(4) 0.0474(9) Uani 1 1 d . . . . .
C2 C 0.55391(19) 0.0574(3) 0.0181(3) 0.0361(8) Uani 1 1 d . . . . .
C5 C 0.6322(2) 0.2664(3) 0.3400(4) 0.0406(9) Uani 1 1 d . . . . .
C1 C 0.44705(19) 0.0111(3) 0.0806(4) 0.0359(8) Uani 1 1 d . . . . .
H1 H 0.408538 0.017642 0.136829 0.043 Uiso 1 1 calc R U . . .
C6 C 0.6617(2) 0.3194(3) 0.4395(5) 0.0466(10) Uani 1 1 d . . . . .
H6 H 0.708986 0.333162 0.451969 0.056 Uiso 1 1 calc R U . . .
C4 C 0.6606(2) 0.2112(3) 0.2264(4) 0.0411(9) Uani 1 1 d . . . . .
H4A H 0.688241 0.252786 0.168224 0.049 Uiso 1 1 calc R U . . .
H4B H 0.689608 0.157958 0.259078 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6158(2) 0.1199(3) 0.0414(4) 0.0465(10) Uani 1 1 d . . . . .
H3A H 0.657109 0.080181 0.056078 0.056 Uiso 1 1 calc R U . . .
H3B H 0.623400 0.161590 -0.036741 0.056 Uiso 1 1 calc R U . . .
C7 C 0.6137(3) 0.4060(4) 0.6382(5) 0.0607(13) Uani 1 1 d . . . . .
H7A H 0.662283 0.412229 0.666343 0.073 Uiso 1 1 calc R U . . .
H7B H 0.589110 0.372719 0.710353 0.073 Uiso 1 1 calc R U . . .
C9 C 0.6145(3) 0.5627(4) 0.5082(6) 0.0692(15) Uani 1 1 d . . . . .
H9A H 0.600147 0.532185 0.423306 0.083 Uiso 1 1 calc R U . . .
H9B H 0.591888 0.625902 0.510777 0.083 Uiso 1 1 calc R U . . .
B1 B 0.6654(3) 0.1204(5) 0.6707(5) 0.0556(13) Uani 1 1 d . . . . .
C8 C 0.5838(4) 0.5035(4) 0.6202(6) 0.0750(16) Uani 1 1 d . . . . .
H8A H 0.589565 0.539052 0.704886 0.090 Uiso 1 1 calc R U . . .
H8B H 0.534065 0.496718 0.602734 0.090 Uiso 1 1 calc R U . . .
C10 C 0.6888(3) 0.5806(6) 0.4992(8) 0.097(2) Uani 1 1 d . . . . .
H10A H 0.696794 0.634351 0.438827 0.145 Uiso 1 1 calc R U . . .
H10B H 0.711522 0.523467 0.464810 0.145 Uiso 1 1 calc R U . . .
H10C H 0.707275 0.595827 0.587981 0.145 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 N1 2.163(3) 2_655 ?
Zn1 N1 2.163(3) . ?
Zn1 O1 2.219(3) 2_655 ?
Zn1 O1 2.219(3) . ?
Zn1 N2 2.070(3) 2_655 ?
Zn1 N2 2.070(3) . ?
F2 B1 1.394(7) . ?
F4 B1 1.391(6) . ?
F1 B1 1.396(7) . ?
F3 B1 1.390(6) . ?
N1 C2 1.335(5) . ?
N1 C1 1.323(5) . ?
O1 C4 1.416(5) . ?
O1 C3 1.423(5) . ?
N2 N3 1.325(5) . ?
N2 C5 1.360(5) . ?
N4 N3 1.339(5) . ?
N4 C6 1.339(6) . ?
N4 C7 1.475(5) . ?
C2 C1 1.378(5) 5_655 ?
C2 C3 1.508(5) . ?
C5 C6 1.365(6) . ?
C5 C4 1.489(6) . ?
C1 H1 0.9500 . ?
C6 H6 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.495(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.524(8) . ?
C9 C10 1.476(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
N1 Zn1 N1 89.08(16) 2_655 . ?
N1 Zn1 O1 71.56(11) . . ?
N1 Zn1 O1 107.41(12) . 2_655 ?
N1 Zn1 O1 107.41(12) 2_655 . ?
N1 Zn1 O1 71.56(11) 2_655 2_655 ?
O1 Zn1 O1 178.62(17) 2_655 . ?
N2 Zn1 N1 142.75(13) . . ?
N2 Zn1 N1 92.96(12) 2_655 . ?
N2 Zn1 N1 142.75(13) 2_655 2_655 ?
N2 Zn1 N1 92.96(12) . 2_655 ?
N2 Zn1 O1 72.37(12) 2_655 2_655 ?
N2 Zn1 O1 72.37(12) . . ?
N2 Zn1 O1 108.49(13) 2_655 . ?
N2 Zn1 O1 108.49(13) . 2_655 ?
N2 Zn1 N2 107.0(2) . 2_655 ?
C2 N1 Zn1 120.8(2) . . ?
C1 N1 Zn1 120.9(3) . . ?
C1 N1 C2 118.2(3) . . ?
C4 O1 Zn1 120.6(2) . . ?
C4 O1 C3 116.0(3) . . ?
C3 O1 Zn1 121.6(2) . . ?
N3 N2 Zn1 128.7(3) . . ?
N3 N2 C5 110.4(3) . . ?
C5 N2 Zn1 120.2(3) . . ?
N3 N4 C7 120.4(4) . . ?
C6 N4 N3 112.2(3) . . ?
C6 N4 C7 127.3(4) . . ?
N2 N3 N4 105.1(3) . . ?
N1 C2 C1 120.4(3) . 5_655 ?
N1 C2 C3 118.3(3) . . ?
C1 C2 C3 121.3(3) 5_655 . ?
N2 C5 C6 107.1(4) . . ?
N2 C5 C4 119.7(3) . . ?
C6 C5 C4 133.1(4) . . ?
N1 C1 C2 121.4(4) . 5_655 ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 5_655 . ?
N4 C6 C5 105.2(4) . . ?
N4 C6 H6 127.4 . . ?
C5 C6 H6 127.4 . . ?
O1 C4 C5 104.8(3) . . ?
O1 C4 H4A 110.8 . . ?
O1 C4 H4B 110.8 . . ?
C5 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
H4A C4 H4B 108.9 . . ?
O1 C3 C2 106.9(3) . . ?
O1 C3 H3A 110.3 . . ?
O1 C3 H3B 110.3 . . ?
C2 C3 H3A 110.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?
N4 C7 H7A 109.0 . . ?
N4 C7 H7B 109.0 . . ?
N4 C7 C8 112.8(4) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H9A C9 H9B 106.6 . . ?
C8 C9 H9A 106.8 . . ?
C8 C9 H9B 106.8 . . ?
C10 C9 H9A 106.8 . . ?
C10 C9 H9B 106.8 . . ?
C10 C9 C8 122.2(6) . . ?
F2 B1 F1 109.1(4) . . ?
F4 B1 F2 109.4(5) . . ?
F4 B1 F1 109.5(4) . . ?
F3 B1 F2 109.2(4) . . ?
F3 B1 F4 110.0(4) . . ?
F3 B1 F1 109.6(5) . . ?
C7 C8 C9 115.4(5) . . ?
C7 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
C9 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C2 C1 -178.1(3) . . . 5_655 ?
Zn1 N1 C2 C3 4.1(5) . . . . ?
Zn1 N1 C1 C2 178.1(3) . . . 5_655 ?
Zn1 O1 C4 C5 -14.8(4) . . . . ?
Zn1 O1 C3 C2 -8.7(5) . . . . ?
Zn1 N2 N3 N4 170.5(3) . . . . ?
Zn1 N2 C5 C6 -171.4(3) . . . . ?
Zn1 N2 C5 C4 6.1(5) . . . . ?
N1 C2 C3 O1 2.9(5) . . . . ?
N2 C5 C6 N4 0.0(5) . . . . ?
N2 C5 C4 O1 5.8(5) . . . . ?
N4 C7 C8 C9 -56.4(7) . . . . ?
N3 N2 C5 C6 0.0(5) . . . . ?
N3 N2 C5 C4 177.4(4) . . . . ?
N3 N4 C6 C5 0.1(5) . . . . ?
N3 N4 C7 C8 -69.9(6) . . . . ?
C2 N1 C1 C2 0.2(6) . . . 5_655 ?
C5 N2 N3 N4 0.1(4) . . . . ?
C1 N1 C2 C1 -0.2(6) . . . 5_655 ?
C1 N1 C2 C3 -178.1(4) . . . . ?
C1 C2 C3 O1 -174.9(4) 5_655 . . . ?
C6 N4 N3 N2 -0.1(5) . . . . ?
C6 N4 C7 C8 111.2(6) . . . . ?
C6 C5 C4 O1 -177.5(4) . . . . ?
C4 O1 C3 C2 156.4(4) . . . . ?
C4 C5 C6 N4 -177.0(4) . . . . ?
C3 O1 C4 C5 179.9(4) . . . . ?
C7 N4 N3 N2 -179.1(4) . . . . ?
C7 N4 C6 C5 179.0(4) . . . . ?
C10 C9 C8 C7 -54.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Et2O into MeCN/MeOH solution'
####################################################################### 
# 
# 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_DT1_3B
_database_code_depnum_ccdc_archive 'CCDC 2301241'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2023-10-14 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_audit_creation_date             2023-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 N8 O2 Zn, 2(C F3 O3 S), 3[H2O]'
_chemical_formula_sum            'C26 H24 F6 N8 O11 S2 Zn'
_chemical_formula_weight         868.02
_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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.3983(14)
_cell_length_b                   18.9979(14)
_cell_length_c                   10.4012(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.843(7)
_cell_angle_gamma                90
_cell_volume                     3601.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4767
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      64.87
_cell_measurement_theta_min      3.36
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.553
_exptl_absorpt_coefficient_mu    2.921
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1880 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.6753.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1161
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3203
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.605
_diffrn_reflns_theta_max         67.605
_diffrn_reflns_theta_min         5.186
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1713
_reflns_number_total             3203
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.666
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.0027(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_gt           0.0990
_refine_ls_restrained_S_all      1.061
_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)+(0.1856P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2564
_refine_ls_wR_factor_ref         0.3139
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.772(8)
 0.228(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C12(H12), C8(H8), C10(H10), C9(H9), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.62483(6) 0.250000 0.0503(6) Uani 1 2 d S T P . .
S1 S 0.68157(15) 0.58217(11) 0.6560(2) 0.0648(8) Uani 1 1 d . . . . .
N1 N 0.5006(4) 0.5472(3) 0.1020(6) 0.0470(17) Uani 1 1 d . . . . .
O1 O 0.5973(4) 0.6444(3) 0.1513(6) 0.0663(18) Uani 1 1 d . . . . .
F2 F 0.7448(4) 0.5535(3) 0.8904(5) 0.0922(19) Uani 1 1 d . . . . .
O3 O 0.7000(4) 0.6308(3) 0.5611(6) 0.078(2) Uani 1 1 d . . . . .
N2 N 0.5664(4) 0.6964(3) 0.3607(6) 0.058(2) Uani 1 1 d . . . . .
O4 O 0.6131(4) 0.5968(3) 0.7052(7) 0.078(2) Uani 1 1 d . . . . .
O2 O 0.6928(4) 0.5093(3) 0.6294(7) 0.087(2) Uani 1 1 d . . . . .
F1 F 0.8175(4) 0.5914(4) 0.7623(7) 0.111(2) Uani 1 1 d . . . . .
N3 N 0.5589(4) 0.7222(3) 0.4751(6) 0.057(2) Uani 1 1 d . . . . .
N4 N 0.6157(5) 0.7653(3) 0.5051(7) 0.065(2) Uani 1 1 d . . . . .
F3 F 0.7458(4) 0.6643(3) 0.8394(6) 0.110(2) Uani 1 1 d . . . . .
C1 C 0.4547(5) 0.4921(3) 0.0880(7) 0.051(2) Uani 1 1 d . . . . .
H1 H 0.421329 0.485565 0.149055 0.061 Uiso 1 1 calc R U . . .
C2 C 0.5456(5) 0.5547(4) 0.0112(7) 0.052(2) Uani 1 1 d . . . . .
C5 C 0.6268(5) 0.7236(4) 0.3174(8) 0.057(2) Uani 1 1 d . . . . .
C3 C 0.5978(5) 0.6163(4) 0.0230(8) 0.056(2) Uani 1 1 d . . . . .
C6 C 0.6593(6) 0.7680(4) 0.4104(8) 0.065(3) Uani 1 1 d . . . . .
H6 H 0.702767 0.794886 0.409125 0.078 Uiso 1 1 calc R U . . .
C7 C 0.6268(6) 0.8014(4) 0.6285(8) 0.066(3) Uani 1 1 d . . . . .
C4 C 0.6443(6) 0.7004(5) 0.1876(8) 0.072(3) Uani 1 1 d . . . . .
H4A H 0.635824 0.739166 0.123703 0.086 Uiso 1 1 calc R U . . .
H4B H 0.696126 0.685197 0.193607 0.086 Uiso 1 1 calc R U . . .
C13 C 0.7508(7) 0.5974(5) 0.7934(9) 0.080(3) Uani 1 1 d . . . . .
C12 C 0.6664(8) 0.8620(6) 0.6436(11) 0.095(4) Uani 1 1 d . . . . .
H12 H 0.688419 0.880416 0.573265 0.114 Uiso 1 1 calc R U . . .
C8 C 0.5928(8) 0.7738(5) 0.7283(9) 0.091(4) Uani 1 1 d . . . . .
H8 H 0.567007 0.730372 0.716955 0.109 Uiso 1 1 calc R U . . .
C10 C 0.6373(9) 0.8716(7) 0.8609(13) 0.107(4) Uani 1 1 d . . . . .
H10 H 0.639876 0.897035 0.940095 0.128 Uiso 1 1 calc R U . . .
C9 C 0.5966(8) 0.8097(6) 0.8440(10) 0.103(4) Uani 1 1 d . . . . .
H9 H 0.571699 0.792369 0.911702 0.124 Uiso 1 1 calc R U . . .
C11 C 0.6744(8) 0.8965(6) 0.7607(14) 0.110(5) Uani 1 1 d . . . . .
H11 H 0.704917 0.936883 0.773857 0.132 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 N1 2.134(5) . ?
Zn1 N1 2.134(5) 2_655 ?
Zn1 O1 2.214(6) 2_655 ?
Zn1 O1 2.214(6) . ?
Zn1 N2 2.069(7) . ?
Zn1 N2 2.069(7) 2_655 ?
S1 O3 1.427(6) . ?
S1 O4 1.450(7) . ?
S1 O2 1.432(6) . ?
S1 C13 1.803(12) . ?
N1 C1 1.339(9) . ?
N1 C2 1.346(9) . ?
O1 C3 1.440(9) . ?
O1 C4 1.389(10) . ?
F2 C13 1.324(10) . ?
N2 N3 1.311(8) . ?
N2 C5 1.358(11) . ?
F1 C13 1.315(13) . ?
N3 N4 1.331(10) . ?
N4 C6 1.354(11) . ?
N4 C7 1.445(10) . ?
F3 C13 1.366(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.362(10) 5_665 ?
C2 C3 1.507(11) . ?
C5 C6 1.359(12) . ?
C5 C4 1.497(10) . ?
C6 H6 0.9500 . ?
C7 C12 1.359(14) . ?
C7 C8 1.387(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C11 1.374(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(12) . ?
C10 H10 0.9500 . ?
C10 C9 1.393(17) . ?
C10 C11 1.403(18) . ?
C9 H9 0.9500 . ?
C11 H11 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 Zn1 N1 92.5(3) . 2_655 ?
N1 Zn1 O1 122.3(3) . 2_655 ?
N1 Zn1 O1 72.4(2) 2_655 2_655 ?
N1 Zn1 O1 122.3(3) 2_655 . ?
N1 Zn1 O1 72.4(2) . . ?
O1 Zn1 O1 160.6(3) . 2_655 ?
N2 Zn1 N1 96.5(2) . 2_655 ?
N2 Zn1 N1 142.7(3) . . ?
N2 Zn1 N1 96.5(2) 2_655 . ?
N2 Zn1 N1 142.7(3) 2_655 2_655 ?
N2 Zn1 O1 72.2(2) . . ?
N2 Zn1 O1 72.2(2) 2_655 2_655 ?
N2 Zn1 O1 94.9(3) 2_655 . ?
N2 Zn1 O1 94.9(3) . 2_655 ?
N2 Zn1 N2 97.9(4) . 2_655 ?
O3 S1 O4 114.8(4) . . ?
O3 S1 O2 116.0(4) . . ?
O3 S1 C13 103.6(5) . . ?
O4 S1 C13 104.1(5) . . ?
O2 S1 O4 114.1(4) . . ?
O2 S1 C13 101.7(5) . . ?
C1 N1 Zn1 123.6(4) . . ?
C1 N1 C2 116.5(6) . . ?
C2 N1 Zn1 119.8(5) . . ?
C3 O1 Zn1 118.3(5) . . ?
C4 O1 Zn1 121.0(5) . . ?
C4 O1 C3 117.0(6) . . ?
N3 N2 Zn1 128.6(6) . . ?
N3 N2 C5 110.5(7) . . ?
C5 N2 Zn1 120.9(5) . . ?
N2 N3 N4 105.5(6) . . ?
N3 N4 C6 112.2(7) . . ?
N3 N4 C7 120.8(7) . . ?
C6 N4 C7 127.0(8) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(7) . 5_665 ?
C2 C1 H1 119.0 5_665 . ?
N1 C2 C1 121.5(7) . 5_665 ?
N1 C2 C3 118.2(6) . . ?
C1 C2 C3 120.4(7) 5_665 . ?
N2 C5 C6 107.5(7) . . ?
N2 C5 C4 118.3(8) . . ?
C6 C5 C4 134.2(8) . . ?
O1 C3 C2 106.2(6) . . ?
N4 C6 C5 104.3(8) . . ?
N4 C6 H6 127.9 . . ?
C5 C6 H6 127.9 . . ?
C12 C7 N4 120.9(8) . . ?
C12 C7 C8 121.6(8) . . ?
C8 C7 N4 117.5(8) . . ?
O1 C4 C5 105.5(7) . . ?
O1 C4 H4A 110.6 . . ?
O1 C4 H4B 110.6 . . ?
C5 C4 H4A 110.6 . . ?
C5 C4 H4B 110.6 . . ?
H4A C4 H4B 108.8 . . ?
F2 C13 S1 112.3(7) . . ?
F2 C13 F3 107.5(8) . . ?
F1 C13 S1 111.9(7) . . ?
F1 C13 F2 108.2(10) . . ?
F1 C13 F3 106.1(9) . . ?
F3 C13 S1 110.6(8) . . ?
C7 C12 H12 120.1 . . ?
C7 C12 C11 119.8(11) . . ?
C11 C12 H12 120.1 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(10) . . ?
C9 C8 H8 120.3 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(10) . . ?
C11 C10 H10 120.1 . . ?
C8 C9 C10 119.5(11) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C12 C11 C10 119.6(11) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 C2 177.0(6) . . . 5_665 ?
Zn1 N1 C2 C1 -177.2(7) . . . 5_665 ?
Zn1 N1 C2 C3 3.8(10) . . . . ?
Zn1 O1 C3 C2 -23.9(9) . . . . ?
Zn1 O1 C4 C5 15.9(11) . . . . ?
Zn1 N2 N3 N4 179.4(5) . . . . ?
Zn1 N2 C5 C6 -179.5(6) . . . . ?
Zn1 N2 C5 C4 -0.2(11) . . . . ?
N1 C2 C3 O1 13.0(11) . . . . ?
O3 S1 C13 F2 -176.6(8) . . . . ?
O3 S1 C13 F1 -54.7(8) . . . . ?
O3 S1 C13 F3 63.3(8) . . . . ?
N2 N3 N4 C6 0.7(10) . . . . ?
N2 N3 N4 C7 -177.7(7) . . . . ?
N2 C5 C6 N4 -0.4(10) . . . . ?
N2 C5 C4 O1 -10.0(12) . . . . ?
O4 S1 C13 F2 62.9(9) . . . . ?
O4 S1 C13 F1 -175.2(7) . . . . ?
O4 S1 C13 F3 -57.2(8) . . . . ?
O2 S1 C13 F2 -55.9(9) . . . . ?
O2 S1 C13 F1 66.0(8) . . . . ?
O2 S1 C13 F3 -176.0(7) . . . . ?
N3 N2 C5 C6 0.9(10) . . . . ?
N3 N2 C5 C4 -179.8(8) . . . . ?
N3 N4 C6 C5 -0.2(10) . . . . ?
N3 N4 C7 C12 -156.5(10) . . . . ?
N3 N4 C7 C8 20.6(14) . . . . ?
N4 C7 C12 C11 178.2(12) . . . . ?
N4 C7 C8 C9 -174.5(11) . . . . ?
C1 N1 C2 C1 -1.3(13) . . . 5_665 ?
C1 N1 C2 C3 179.6(8) . . . . ?
C1 C2 C3 O1 -166.1(8) 5_665 . . . ?
C2 N1 C1 C2 1.3(13) . . . 5_665 ?
C5 N2 N3 N4 -1.0(9) . . . . ?
C3 O1 C4 C5 174.1(8) . . . . ?
C6 N4 C7 C12 25.4(16) . . . . ?
C6 N4 C7 C8 -157.5(10) . . . . ?
C6 C5 C4 O1 169.1(10) . . . . ?
C7 N4 C6 C5 178.1(8) . . . . ?
C7 C12 C11 C10 -5(2) . . . . ?
C7 C8 C9 C10 -3(2) . . . . ?
C4 O1 C3 C2 177.2(8) . . . . ?
C4 C5 C6 N4 -179.6(10) . . . . ?
C12 C7 C8 C9 2.6(19) . . . . ?
C8 C7 C12 C11 1(2) . . . . ?
C9 C10 C11 C12 4(2) . . . . ?
C11 C10 C9 C8 -1(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.691 301.2 54.0 '6 H2O'
2 0.500 0.000 -0.674 301.2 54.0 '6 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.772(8)
2 0.228(8)

_exptl_crystal_recrystallization_method 'Et2O into MeCN/MeOH solution'
####################################################################### 
# 
# 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_DT1_2C
_database_code_depnum_ccdc_archive 'CCDC 2301242'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2023-10-14 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_audit_creation_date             2023-10-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 Cu N8 O2, 2(Cl O4)'
_chemical_formula_sum            'C20 H30 Cl2 Cu N8 O10'
_chemical_formula_weight         676.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.580(3)
_cell_length_b                   16.190(2)
_cell_length_c                   9.4572(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.654(11)
_cell_angle_gamma                90
_cell_volume                     2841.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2874
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      75.82
_cell_measurement_theta_min      3.62
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.549
_exptl_absorpt_coefficient_mu    3.405
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_correction_T_min  0.4470
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1755 before and 0.1060 after correction.
The Ratio of minimum to maximum transmission is 0.5928.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1219
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13655
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.060
_diffrn_reflns_theta_min         3.623
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1607
_reflns_number_total             2668
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.686
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0782
_refine_ls_restrained_S_all      1.103
_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)+(0.1346P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2453
_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
2.a Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00G(H00C,H00E), C00I(H00F,H00G), C00J(H00I,H00J), C00L(H00N,
 H00O)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00H(H00H)
2.c Idealised Me refined as rotating group:
 C00K(H00K,H00L,H00M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Cu01 Cu 0.500000 0.15174(8) 0.250000 0.0370(4) Uani 1 2 d S T P . .
Cl02 Cl 0.81649(8) 0.39711(10) 0.32153(17) 0.0437(5) Uani 1 1 d . . . . .
O003 O 0.6137(2) 0.1424(3) 0.1789(4) 0.0377(10) Uani 1 1 d . . . . .
O004 O 0.8935(2) 0.3843(3) 0.3147(5) 0.0469(11) Uani 1 1 d . . . . .
O005 O 0.7792(3) 0.3274(3) 0.2572(5) 0.0532(13) Uani 1 1 d . . . . .
O006 O 0.7962(2) 0.4713(3) 0.2458(5) 0.0546(13) Uani 1 1 d . . . . .
N007 N 0.4982(2) 0.0632(3) 0.0980(5) 0.0337(11) Uani 1 1 d . . . . .
O008 O 0.7977(2) 0.4047(3) 0.4677(5) 0.0521(13) Uani 1 1 d . . . . .
N009 N 0.5557(3) 0.2324(3) 0.3737(6) 0.0398(12) Uani 1 1 d . . . . .
N00A N 0.5391(3) 0.2645(3) 0.4975(6) 0.0432(13) Uani 1 1 d . . . . .
N00B N 0.6005(3) 0.2991(3) 0.5485(6) 0.0445(13) Uani 1 1 d . . . . .
C00C C 0.5554(3) 0.0531(4) 0.0181(6) 0.0355(14) Uani 1 1 d . . . . .
C00D C 0.4429(3) 0.0101(4) 0.0806(7) 0.0368(14) Uani 1 1 d . . . . .
H00D H 0.402097 0.015922 0.136655 0.044 Uiso 1 1 calc R U . . .
C00E C 0.6257(3) 0.2455(4) 0.3488(7) 0.0382(14) Uani 1 1 d . . . . .
C00F C 0.6176(3) 0.1129(4) 0.0394(7) 0.0380(14) Uani 1 1 d . . . . .
H00A H 0.664048 0.084536 0.026890 0.046 Uiso 1 1 calc R U . . .
H00B H 0.612942 0.158995 -0.029266 0.046 Uiso 1 1 calc R U . . .
C00G C 0.6579(3) 0.2124(4) 0.2180(7) 0.0431(15) Uani 1 1 d . . . . .
H00C H 0.656333 0.254335 0.141801 0.052 Uiso 1 1 calc R U . . .
H00E H 0.708526 0.195355 0.237818 0.052 Uiso 1 1 calc R U . . .
C00H C 0.6553(3) 0.2899(4) 0.4609(7) 0.0419(15) Uani 1 1 d . . . . .
H00H H 0.703368 0.309541 0.473819 0.050 Uiso 1 1 calc R U . . .
C00I C 0.6045(4) 0.3367(5) 0.6904(8) 0.0524(18) Uani 1 1 d . . . . .
H00F H 0.637182 0.303567 0.753535 0.063 Uiso 1 1 calc R U . . .
H00G H 0.556035 0.335700 0.729913 0.063 Uiso 1 1 calc R U . . .
C00J C 0.6313(5) 0.4250(6) 0.6874(10) 0.075(3) Uani 1 1 d . . . . .
H00I H 0.634323 0.446544 0.785446 0.091 Uiso 1 1 calc R U . . .
H00J H 0.680685 0.425077 0.652163 0.091 Uiso 1 1 calc R U . . .
C00K C 0.6089(7) 0.5712(6) 0.6092(13) 0.102(4) Uani 1 1 d . . . . .
H00K H 0.576144 0.603925 0.547275 0.153 Uiso 1 1 calc R U . . .
H00L H 0.658301 0.577460 0.578936 0.153 Uiso 1 1 calc R U . . .
H00M H 0.606118 0.590578 0.707013 0.153 Uiso 1 1 calc R U . . .
C00L C 0.5871(6) 0.4802(6) 0.6006(12) 0.096(3) Uani 1 1 d . . . . .
H00N H 0.536599 0.475166 0.628743 0.115 Uiso 1 1 calc R U . . .
H00O H 0.588594 0.462103 0.500813 0.115 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O003 2.251(4) 2_655 ?
Cu01 O003 2.251(4) . ?
Cu01 N007 2.029(5) . ?
Cu01 N007 2.029(5) 2_655 ?
Cu01 N009 2.008(5) . ?
Cu01 N009 2.008(5) 2_655 ?
Cl02 O004 1.450(4) . ?
Cl02 O005 1.444(5) . ?
Cl02 O006 1.440(5) . ?
Cl02 O008 1.446(5) . ?
O003 C00F 1.408(7) . ?
O003 C00G 1.438(7) . ?
N007 C00C 1.343(7) . ?
N007 C00D 1.344(7) . ?
N009 N00A 1.331(7) . ?
N009 C00E 1.350(7) . ?
N00A N00B 1.340(7) . ?
N00B C00H 1.352(8) . ?
N00B C00I 1.472(9) . ?
C00C C00D 1.386(9) 5_655 ?
C00C C00F 1.514(8) . ?
C00D H00D 0.9500 . ?
C00E C00G 1.498(9) . ?
C00E C00H 1.374(9) . ?
C00F H00A 0.9900 . ?
C00F H00B 0.9900 . ?
C00G H00C 0.9900 . ?
C00G H00E 0.9900 . ?
C00H H00H 0.9500 . ?
C00I H00F 0.9900 . ?
C00I H00G 0.9900 . ?
C00I C00J 1.515(11) . ?
C00J H00I 0.9900 . ?
C00J H00J 0.9900 . ?
C00J C00L 1.445(13) . ?
C00K H00K 0.9800 . ?
C00K H00L 0.9800 . ?
C00K H00M 0.9800 . ?
C00K C00L 1.529(14) . ?
C00L H00N 0.9900 . ?
C00L H00O 0.9900 . ?

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
O003 Cu01 O003 172.3(2) . 2_655 ?
N007 Cu01 O003 74.10(16) . . ?
N007 Cu01 O003 100.32(17) . 2_655 ?
N007 Cu01 O003 74.10(16) 2_655 2_655 ?
N007 Cu01 O003 100.32(17) 2_655 . ?
N007 Cu01 N007 90.1(3) . 2_655 ?
N009 Cu01 O003 109.56(19) . 2_655 ?
N009 Cu01 O003 109.56(19) 2_655 . ?
N009 Cu01 O003 75.67(18) . . ?
N009 Cu01 O003 75.67(18) 2_655 2_655 ?
N009 Cu01 N007 93.2(2) . 2_655 ?
N009 Cu01 N007 149.7(2) . . ?
N009 Cu01 N007 93.2(2) 2_655 . ?
N009 Cu01 N007 149.7(2) 2_655 2_655 ?
N009 Cu01 N009 98.9(3) 2_655 . ?
O005 Cl02 O004 108.9(3) . . ?
O005 Cl02 O008 109.7(3) . . ?
O006 Cl02 O004 109.5(3) . . ?
O006 Cl02 O005 109.5(3) . . ?
O006 Cl02 O008 109.6(3) . . ?
O008 Cl02 O004 109.7(3) . . ?
C00F O003 Cu01 113.1(3) . . ?
C00F O003 C00G 117.1(4) . . ?
C00G O003 Cu01 113.8(3) . . ?
C00C N007 Cu01 119.8(4) . . ?
C00C N007 C00D 118.2(5) . . ?
C00D N007 Cu01 121.8(4) . . ?
N00A N009 Cu01 129.2(4) . . ?
N00A N009 C00E 110.9(5) . . ?
C00E N009 Cu01 118.4(4) . . ?
N009 N00A N00B 104.6(5) . . ?
N00A N00B C00H 112.8(5) . . ?
N00A N00B C00I 120.4(5) . . ?
C00H N00B C00I 126.7(5) . . ?
N007 C00C C00D 120.8(5) . 5_655 ?
N007 C00C C00F 117.8(5) . . ?
C00D C00C C00F 121.4(5) 5_655 . ?
N007 C00D C00C 120.9(6) . 5_655 ?
N007 C00D H00D 119.5 . . ?
C00C C00D H00D 119.5 5_655 . ?
N009 C00E C00G 120.8(6) . . ?
N009 C00E C00H 107.6(5) . . ?
C00H C00E C00G 131.5(6) . . ?
O003 C00F C00C 105.6(5) . . ?
O003 C00F H00A 110.6 . . ?
O003 C00F H00B 110.6 . . ?
C00C C00F H00A 110.6 . . ?
C00C C00F H00B 110.6 . . ?
H00A C00F H00B 108.7 . . ?
O003 C00G C00E 104.5(5) . . ?
O003 C00G H00C 110.9 . . ?
O003 C00G H00E 110.9 . . ?
C00E C00G H00C 110.9 . . ?
C00E C00G H00E 110.9 . . ?
H00C C00G H00E 108.9 . . ?
N00B C00H C00E 104.1(5) . . ?
N00B C00H H00H 127.9 . . ?
C00E C00H H00H 127.9 . . ?
N00B C00I H00F 109.2 . . ?
N00B C00I H00G 109.2 . . ?
N00B C00I C00J 112.1(7) . . ?
H00F C00I H00G 107.9 . . ?
C00J C00I H00F 109.2 . . ?
C00J C00I H00G 109.2 . . ?
C00I C00J H00I 108.6 . . ?
C00I C00J H00J 108.6 . . ?
H00I C00J H00J 107.6 . . ?
C00L C00J C00I 114.5(8) . . ?
C00L C00J H00I 108.6 . . ?
C00L C00J H00J 108.6 . . ?
H00K C00K H00L 109.5 . . ?
H00K C00K H00M 109.5 . . ?
H00L C00K H00M 109.5 . . ?
C00L C00K H00K 109.5 . . ?
C00L C00K H00L 109.5 . . ?
C00L C00K H00M 109.5 . . ?
C00J C00L C00K 115.1(9) . . ?
C00J C00L H00N 108.5 . . ?
C00J C00L H00O 108.5 . . ?
C00K C00L H00N 108.5 . . ?
C00K C00L H00O 108.5 . . ?
H00N C00L H00O 107.5 . . ?

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
Cu01 O003 C00F C00C -32.9(6) . . . . ?
Cu01 O003 C00G C00E 27.3(6) . . . . ?
Cu01 N007 C00C C00D 176.1(4) . . . 5_655 ?
Cu01 N007 C00C C00F -3.9(7) . . . . ?
Cu01 N007 C00D C00C -176.0(4) . . . 5_655 ?
Cu01 N009 N00A N00B 166.6(4) . . . . ?
Cu01 N009 C00E C00G 10.2(8) . . . . ?
Cu01 N009 C00E C00H -168.8(4) . . . . ?
N007 C00C C00F O003 25.1(7) . . . . ?
N009 N00A N00B C00H 0.1(7) . . . . ?
N009 N00A N00B C00I -176.0(6) . . . . ?
N009 C00E C00G O003 -25.4(8) . . . . ?
N009 C00E C00H N00B 1.2(7) . . . . ?
N00A N009 C00E C00G 177.8(6) . . . . ?
N00A N009 C00E C00H -1.2(7) . . . . ?
N00A N00B C00H C00E -0.8(7) . . . . ?
N00A N00B C00I C00J -126.3(7) . . . . ?
N00B C00I C00J C00L 60.0(10) . . . . ?
C00C N007 C00D C00C -0.5(9) . . . 5_655 ?
C00D N007 C00C C00D 0.5(9) . . . 5_655 ?
C00D N007 C00C C00F -179.5(5) . . . . ?
C00D C00C C00F O003 -154.9(6) 5_655 . . . ?
C00E N009 N00A N00B 0.7(7) . . . . ?
C00F O003 C00G C00E 162.3(5) . . . . ?
C00G O003 C00F C00C -168.1(5) . . . . ?
C00G C00E C00H N00B -177.7(7) . . . . ?
C00H N00B C00I C00J 58.3(10) . . . . ?
C00H C00E C00G O003 153.5(7) . . . . ?
C00I N00B C00H C00E 174.9(6) . . . . ?
C00I C00J C00L C00K 173.6(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Et2O into MeCN/MeOH solution'
####################################################################### 
# 
# 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_DT1_4C
_database_code_depnum_ccdc_archive 'CCDC 2301240'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2023-10-14 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_audit_creation_date             2023-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H26 Cu N8 O2, 2(C F3 O3 S)'
_chemical_formula_sum            'C28 H26 Cu F6 N8 O8 S2'
_chemical_formula_weight         844.23
_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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.8471(4)
_cell_length_b                   7.8394(5)
_cell_length_c                   16.1936(9)
_cell_angle_alpha                77.929(4)
_cell_angle_beta                 85.530(4)
_cell_angle_gamma                80.670(4)
_cell_volume                     837.89(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5252
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.41
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.649
_exptl_absorpt_coefficient_mu    2.954
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_correction_T_min  0.4621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1883 before and 0.1074 after correction.
The Ratio of minimum to maximum transmission is 0.6129.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             429
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11258
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         2.793
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2325
_reflns_number_total             3034
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.482
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.0078(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         3034
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.1185
_refine_ls_restrained_S_all      1.012
_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)+(0.1022P)²+8.9997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2791
_refine_ls_wR_factor_ref         0.2945
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 S6-O7 = S6-O2 = S6-O9
 1.44 with sigma of 0.02
 C2-F3 = C2-F4 = C2-F5
 1.33 with sigma of 0.02
 C2-S6
 1.82 with sigma of 0.02
 C2-O9
 2.57 with sigma of 0.04
 C2-O7
 2.58 with sigma of 0.04
 C2-O2
 2.56 with sigma of 0.04
 F3-F4 \\sim F4-F5 \\sim F5-F3
 with sigma of 0.04
 C2-F3 \\sim C2-F4 \\sim C2-F5
 with sigma of 0.02
 S6-O7 \\sim S6-O2 \\sim S6-O9
 with sigma of 0.02
 O7-O2 \\sim O2-O9 \\sim O7-O9
 with sigma of 0.04
 C2-O7 \\sim C2-O2 \\sim C2-O9
 with sigma of 0.04
 S6-F3 \\sim S6-F4 \\sim S6-F5
 with sigma of 0.04
 C2-F5 \\sim C2A-F5A
 with sigma of 0.02
 F4-S6 \\sim F4A-S6A
 with sigma of 0.04
 C2-F3 \\sim C2A-F3A
 with sigma of 0.02
 F3-F5 \\sim F3A-F5A
 with sigma of 0.04
 S6-O7 \\sim S6A-O7A
 with sigma of 0.02
 C2-F4 \\sim C2A-F4A
 with sigma of 0.02
 C2-S6 \\sim C2A-S6A
 with sigma of 0.02
 S6-O2 \\sim S6A-O1A
 with sigma of 0.02
 S6-O9 \\sim S6A-O9A
 with sigma of 0.02
 F5-S6 \\sim F5A-S6A
 with sigma of 0.04
 O7-O9 \\sim O7A-O9A
 with sigma of 0.04
 F3-S6 \\sim F3A-S6A
 with sigma of 0.04
 F4-F5 \\sim F4A-F5A
 with sigma of 0.04
 O2-O9 \\sim O1A-O9A
 with sigma of 0.04
 F3-F4 \\sim F3A-F4A
 with sigma of 0.04
 O7-O2 \\sim O7A-O1A
 with sigma of 0.04
 C2-O7 \\sim C2A-O7A
 with sigma of 0.04
 C2-O2 \\sim C2A-O1A
 with sigma of 0.04
 C2-O9 \\sim C2A-O9A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 N4-C4 \\sim N4A-C4A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C3-C8 \\sim C3A-C8A
 with sigma of 0.04
 C4-C8 \\sim C4A-C8A
 with sigma of 0.02
 C6-C8 \\sim C6A-C8A
 with sigma of 0.04
 C4-C7 \\sim C4A-C7A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 N3-C5 \\sim N3-C5A
 with sigma of 0.04
 C5-C8 \\sim C5A-C8A
 with sigma of 0.04
 C3-C6 \\sim C3A-C6A
 with sigma of 0.04
 C00I-N4 \\sim C00I-N4A
 with sigma of 0.02
 C4-C9 \\sim C4A-C9A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.02
 C7-C9 \\sim C7A-C9A
 with sigma of 0.04
 C00I-C5 \\sim C00I-C5A
 with sigma of 0.04
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C6-C9 \\sim C6A-C9A
 with sigma of 0.02
 N3-N4 \\sim N3-N4A
 with sigma of 0.02
 N4-C5 \\sim N4A-C5A
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 N2-N3 \\sim N2-N3A
 with sigma of 0.02
 N3-N4 \\sim N3A-N4
 with sigma of 0.02
 N3-N4A \\sim N3A-N4A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C2 \\sim F3 \\sim F4 \\sim F5 \\sim S6 \\sim O7 \\sim O2 \\sim O9: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C5A) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C9A) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C7A)
\\sim Ueq, Uanis(C3A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C5A) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C4A) \\sim Ueq,
Uanis(C8A) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C7) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(N3A) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(N3A) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2) = Uanis(C2A)
Uanis(F5) = Uanis(F5A)
Uanis(F3) = Uanis(F3A)
Uanis(F4) = Uanis(F4A)
Uanis(O2) = Uanis(O1A)
Uanis(O7) = Uanis(O7A)
Uanis(O9) = Uanis(O9A)
Uanis(C9) = Uanis(C9A)
Uanis(C4) = Uanis(C4A)
Uanis(N4A) = Uanis(N4)
Uanis(C7) = Uanis(C7A)
4. Rigid body (RIGU) restrains
 C2, F3, F4, F5, S6, O7, O2, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C2(0.5) F3(0.5) F4(0.5) F5(0.5) S6(0.5) O7(0.5) O2(0.5) O9(0.5)
 S6A(0.5) O7A(0.5) O9A(0.5) O1A(0.5) F5A(0.5) F3A(0.5) F4A(0.5) C2A(0.5)
 N3(0.45) N4(0.55) C3(0.55) H3(0.55) C4(0.55) C5(0.55) H5A(0.55) H5B(0.55)
 C6(0.55) H6(0.55) C7(0.55) H7(0.55) C8(0.55) H8(0.55) C9(0.55) H9(0.55)
 N4A(0.45) C5A(0.45) H5AA(0.45) H5AB(0.45) C4A(0.45) C3A(0.45) H3A(0.45)
 C7A(0.45) H7A(0.45) C6A(0.45) H6A(0.45) C9A(0.45) H9A(0.45) C8A(0.45)
 H8A(0.45) N3A(0.55)
6.a Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00D(H00D,H00E), C5(H5A,H5B), C5A(H5AA,H5AB)
6.b Aromatic/amide H refined with riding coordinates:
 C00A(H00C), C00I(H00I), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C3A(H3A),
 C7A(H7A), C6A(H6A), C9A(H9A), C8A(H8A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Cu1 Cu 0.500000 0.500000 0.000000 0.0368(6) Uani 1 2 d S . P D .
O1 O 0.4548(8) 0.1932(7) 0.0290(4) 0.0434(14) Uani 1 1 d . . . . .
N1 N 0.1992(9) 0.5011(8) 0.0030(4) 0.0346(14) Uani 1 1 d . . . . .
N2 N 0.5064(10) 0.4233(10) 0.1232(4) 0.0445(17) Uani 1 1 d D . . . .
C008 C 0.1348(11) 0.3565(9) -0.0081(5) 0.0320(16) Uani 1 1 d . . . . .
C009 C 0.2839(11) 0.1997(10) -0.0186(5) 0.0376(18) Uani 1 1 d . . . . .
H00A H 0.224260 0.090565 0.001414 0.045 Uiso 1 1 calc R U . . .
H00B H 0.324110 0.207270 -0.079162 0.045 Uiso 1 1 calc R U . . .
C00A C 0.0683(10) 0.6445(9) 0.0099(5) 0.0322(16) Uani 1 1 d . . . . .
H00C H 0.114508 0.748783 0.016262 0.039 Uiso 1 1 calc R U . . .
C00B C 0.4774(12) 0.2645(12) 0.1635(6) 0.047(2) Uani 1 1 d . . . . .
C00D C 0.4112(15) 0.1360(11) 0.1188(6) 0.052(2) Uani 1 1 d . . . . .
H00D H 0.482363 0.015878 0.139128 0.062 Uiso 1 1 calc R U . . .
H00E H 0.267240 0.133774 0.129757 0.062 Uiso 1 1 calc R U . . .
C00I C 0.5108(18) 0.2520(17) 0.2471(7) 0.078(4) Uani 1 1 d D . . . .
H00I H 0.472071 0.165415 0.293161 0.094 Uiso 1 1 calc R U . A 1
C2 C 0.109(2) -0.2802(18) 0.2502(8) 0.065(3) Uani 0.5 1 d D U P B 1
F3 F 0.2925(18) -0.251(2) 0.2456(9) 0.092(3) Uani 0.5 1 d D U P B 1
F4 F 0.099(2) -0.4056(17) 0.2077(9) 0.093(3) Uani 0.5 1 d D U P B 1
F5 F 0.0594(17) -0.3436(16) 0.3296(7) 0.070(2) Uani 0.5 1 d D U P B 1
S6 S -0.0555(13) -0.0786(9) 0.2070(6) 0.0435(17) Uani 0.5 1 d D U P B 1
O7 O -0.013(2) 0.0414(17) 0.2563(9) 0.064(3) Uani 0.5 1 d D U P B 1
O2 O 0.022(3) -0.054(3) 0.1197(8) 0.056(4) Uani 0.5 1 d D U P B 1
O9 O -0.2477(18) -0.135(3) 0.2195(10) 0.051(3) Uani 0.5 1 d D U P B 1
S6A S -0.0507(16) -0.1422(10) 0.2158(7) 0.063(3) Uani 0.5 1 d D . P C 2
O7A O 0.066(2) -0.3149(16) 0.2442(10) 0.064(3) Uani 0.5 1 d D . P C 2
O9A O -0.012(3) -0.048(3) 0.1305(9) 0.051(3) Uani 0.5 1 d D . P C 2
O1A O -0.260(2) -0.127(3) 0.2414(11) 0.056(4) Uani 0.5 1 d D . P C 2
F5A F 0.2346(16) -0.0384(16) 0.2824(7) 0.070(2) Uani 0.5 1 d D . P C 2
F3A F -0.022(2) -0.067(2) 0.3622(8) 0.092(3) Uani 0.5 1 d D . P C 2
F4A F -0.028(2) 0.1519(17) 0.2593(9) 0.093(3) Uani 0.5 1 d D . P C 2
C2A C 0.040(2) -0.016(2) 0.2833(10) 0.065(3) Uani 0.5 1 d D . P C 2
N3 N 0.603(2) 0.486(2) 0.1784(9) 0.028(3) Uani 0.45 1 d D U P D 1
N4 N 0.608(2) 0.3837(18) 0.2517(8) 0.047(3) Uani 0.55 1 d D U P D 1
C3 C 0.430(3) 0.364(3) 0.4329(11) 0.061(5) Uani 0.55 1 d D U P D 1
H3 H 0.338172 0.438443 0.394883 0.074 Uiso 0.55 1 calc R U P D 1
C4 C 0.641(2) 0.327(2) 0.4090(9) 0.046(3) Uani 0.55 1 d D U P D 1
C5 C 0.702(3) 0.422(2) 0.3224(9) 0.053(4) Uani 0.55 1 d D U P D 1
H5A H 0.671642 0.550767 0.320774 0.064 Uiso 0.55 1 calc R U P D 1
H5B H 0.847056 0.392522 0.313979 0.064 Uiso 0.55 1 calc R U P D 1
C6 C 0.504(3) 0.186(3) 0.5658(13) 0.065(5) Uani 0.55 1 d D U P D 1
H6 H 0.459263 0.136179 0.621321 0.079 Uiso 0.55 1 calc R U P D 1
C7 C 0.371(3) 0.286(3) 0.5134(12) 0.069(4) Uani 0.55 1 d D U P D 1
H7 H 0.235626 0.303324 0.531556 0.083 Uiso 0.55 1 calc R U P D 1
C8 C 0.768(3) 0.221(3) 0.4635(11) 0.066(5) Uani 0.55 1 d D U P D 1
H8 H 0.903022 0.193291 0.446464 0.079 Uiso 0.55 1 calc R U P D 1
C9 C 0.702(3) 0.152(3) 0.5438(13) 0.074(5) Uani 0.55 1 d D U P D 1
H9 H 0.791456 0.080711 0.583539 0.089 Uiso 0.55 1 calc R U P D 1
N4A N 0.511(3) 0.4338(19) 0.2487(9) 0.047(3) Uani 0.45 1 d D U P D 2
C5A C 0.546(4) 0.512(3) 0.3204(11) 0.061(6) Uani 0.45 1 d D U P D 2
H5AA H 0.463605 0.629105 0.316107 0.074 Uiso 0.45 1 calc R U P D 2
H5AB H 0.686963 0.528428 0.318347 0.074 Uiso 0.45 1 calc R U P D 2
C4A C 0.496(3) 0.394(3) 0.4035(11) 0.046(3) Uani 0.45 1 d D U P D 2
C3A C 0.285(3) 0.427(3) 0.4270(13) 0.066(6) Uani 0.45 1 d D U P D 2
H3A H 0.197170 0.514201 0.392429 0.079 Uiso 0.45 1 calc R U P D 2
C7A C 0.218(4) 0.327(3) 0.5014(14) 0.069(4) Uani 0.45 1 d D U P D 2
H7A H 0.081869 0.341941 0.518416 0.083 Uiso 0.45 1 calc R U P D 2
C6A C 0.348(4) 0.209(4) 0.5491(17) 0.088(9) Uani 0.45 1 d D U P D 2
H6A H 0.300790 0.146832 0.601705 0.105 Uiso 0.45 1 calc R U P D 2
C9A C 0.544(4) 0.172(4) 0.5271(16) 0.074(5) Uani 0.45 1 d D U P D 2
H9A H 0.628144 0.078668 0.560306 0.089 Uiso 0.45 1 calc R U P D 2
C8A C 0.616(4) 0.275(4) 0.4547(16) 0.085(8) Uani 0.45 1 d D U P D 2
H8A H 0.754324 0.259483 0.441117 0.102 Uiso 0.45 1 calc R U P D 2
N3A N 0.525(3) 0.540(2) 0.1735(11) 0.058(5) Uani 0.55 1 d D U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 2.418(6) 2_665 ?
Cu1 O1 2.418(6) . ?
Cu1 N1 2.055(6) 2_665 ?
Cu1 N1 2.055(6) . ?
Cu1 N2 1.962(7) . ?
Cu1 N2 1.962(7) 2_665 ?
O1 C009 1.439(8) . ?
O1 C00D 1.452(11) . ?
N1 C008 1.331(9) . ?
N1 C00A 1.338(10) . ?
N2 C00B 1.317(12) . ?
N2 N3 1.364(13) . ?
N2 N3A 1.371(14) . ?
C008 C009 1.495(10) . ?
C008 C00A 1.395(10) 2_565 ?
C009 H00A 0.9900 . ?
C009 H00B 0.9900 . ?
C00A H00C 0.9500 . ?
C00B C00D 1.500(11) . ?
C00B C00I 1.371(13) . ?
C00D H00D 0.9900 . ?
C00D H00E 0.9900 . ?
C00I H00I 0.9500 . ?
C00I N4 1.331(15) . ?
C00I N4A 1.432(17) . ?
C2 F3 1.309(11) . ?
C2 F4 1.325(11) . ?
C2 F5 1.316(11) . ?
C2 S6 1.826(13) . ?
S6 O7 1.431(10) . ?
S6 O2 1.457(11) . ?
S6 O9 1.442(10) . ?
S6A O7A 1.458(12) . ?
S6A O9A 1.450(12) . ?
S6A O1A 1.452(12) . ?
S6A C2A 1.823(16) . ?
F5A C2A 1.314(13) . ?
F3A C2A 1.316(14) . ?
F4A C2A 1.309(14) . ?
N3 N4 1.286(19) . ?
N4 C5 1.464(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.47(2) . ?
C3 C7 1.38(2) . ?
C4 C5 1.504(19) . ?
C4 C8 1.34(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C7 1.33(3) . ?
C6 C9 1.37(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.37(2) . ?
C9 H9 0.9500 . ?
N4A C5A 1.473(19) . ?
N4A N3A 1.33(2) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C4A 1.51(2) . ?
C4A C3A 1.46(3) . ?
C4A C8A 1.33(3) . ?
C3A H3A 0.9500 . ?
C3A C7A 1.38(2) . ?
C7A H7A 0.9500 . ?
C7A C6A 1.34(3) . ?
C6A H6A 0.9500 . ?
C6A C9A 1.36(3) . ?
C9A H9A 0.9500 . ?
C9A C8A 1.38(3) . ?
C8A H8A 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 Cu1 O1 180.0 . 2_665 ?
N1 Cu1 O1 105.7(2) . 2_665 ?
N1 Cu1 O1 74.3(2) 2_665 2_665 ?
N1 Cu1 O1 105.7(2) 2_665 . ?
N1 Cu1 O1 74.3(2) . . ?
N1 Cu1 N1 180.0 2_665 . ?
N2 Cu1 O1 105.6(2) 2_665 . ?
N2 Cu1 O1 74.4(2) 2_665 2_665 ?
N2 Cu1 O1 105.6(2) . 2_665 ?
N2 Cu1 O1 74.4(2) . . ?
N2 Cu1 N1 91.7(3) 2_665 2_665 ?
N2 Cu1 N1 88.3(3) 2_665 . ?
N2 Cu1 N1 91.7(3) . . ?
N2 Cu1 N1 88.3(3) . 2_665 ?
N2 Cu1 N2 180.0 2_665 . ?
C009 O1 Cu1 101.6(4) . . ?
C009 O1 C00D 110.7(6) . . ?
C00D O1 Cu1 109.5(4) . . ?
C008 N1 Cu1 118.0(5) . . ?
C008 N1 C00A 119.5(6) . . ?
C00A N1 Cu1 122.4(5) . . ?
C00B N2 Cu1 123.4(6) . . ?
C00B N2 N3 104.7(9) . . ?
C00B N2 N3A 115.7(10) . . ?
N3 N2 Cu1 128.2(8) . . ?
N3A N2 Cu1 120.7(9) . . ?
N1 C008 C009 118.6(6) . . ?
N1 C008 C00A 119.4(7) . 2_565 ?
C00A C008 C009 122.0(6) 2_565 . ?
O1 C009 C008 110.0(6) . . ?
O1 C009 H00A 109.7 . . ?
O1 C009 H00B 109.7 . . ?
C008 C009 H00A 109.7 . . ?
C008 C009 H00B 109.7 . . ?
H00A C009 H00B 108.2 . . ?
N1 C00A C008 121.1(6) . 2_565 ?
N1 C00A H00C 119.4 . . ?
C008 C00A H00C 119.4 2_565 . ?
N2 C00B C00D 121.6(8) . . ?
N2 C00B C00I 107.5(8) . . ?
C00I C00B C00D 130.9(9) . . ?
O1 C00D C00B 107.6(7) . . ?
O1 C00D H00D 110.2 . . ?
O1 C00D H00E 110.2 . . ?
C00B C00D H00D 110.2 . . ?
C00B C00D H00E 110.2 . . ?
H00D C00D H00E 108.5 . . ?
C00B C00I H00I 126.4 . . ?
C00B C00I N4A 100.3(11) . . ?
N4 C00I C00B 107.2(10) . . ?
N4 C00I H00I 126.4 . . ?
F3 C2 F4 108.3(13) . . ?
F3 C2 F5 108.7(12) . . ?
F3 C2 S6 110.5(11) . . ?
F4 C2 S6 110.7(10) . . ?
F5 C2 F4 106.5(12) . . ?
F5 C2 S6 111.9(10) . . ?
O7 S6 C2 102.0(8) . . ?
O7 S6 O2 116.8(12) . . ?
O7 S6 O9 118.2(10) . . ?
O2 S6 C2 98.6(10) . . ?
O9 S6 C2 102.5(9) . . ?
O9 S6 O2 114.2(11) . . ?
O7A S6A C2A 100.3(9) . . ?
O9A S6A O7A 118.3(12) . . ?
O9A S6A O1A 113.4(11) . . ?
O9A S6A C2A 104.5(10) . . ?
O1A S6A O7A 115.6(11) . . ?
O1A S6A C2A 101.4(10) . . ?
F5A C2A S6A 112.1(11) . . ?
F5A C2A F3A 106.9(13) . . ?
F3A C2A S6A 110.2(11) . . ?
F4A C2A S6A 109.7(11) . . ?
F4A C2A F5A 109.9(13) . . ?
F4A C2A F3A 107.9(14) . . ?
N4 N3 N2 111.3(11) . . ?
C00I N4 C5 131.1(13) . . ?
N3 N4 C00I 106.9(11) . . ?
N3 N4 C5 122.1(12) . . ?
C4 C3 H3 121.8 . . ?
C7 C3 H3 121.8 . . ?
C7 C3 C4 116.4(19) . . ?
C3 C4 C5 115.0(15) . . ?
C8 C4 C3 120.6(15) . . ?
C8 C4 C5 124.3(16) . . ?
N4 C5 C4 115.8(12) . . ?
N4 C5 H5A 108.3 . . ?
N4 C5 H5B 108.3 . . ?
C4 C5 H5A 108.3 . . ?
C4 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C7 C6 H6 118.4 . . ?
C7 C6 C9 123.3(19) . . ?
C9 C6 H6 118.4 . . ?
C3 C7 H7 119.8 . . ?
C6 C7 C3 120(2) . . ?
C6 C7 H7 119.8 . . ?
C4 C8 H8 119.9 . . ?
C4 C8 C9 120(2) . . ?
C9 C8 H8 119.9 . . ?
C6 C9 C8 119(2) . . ?
C6 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C00I N4A C5A 128.4(14) . . ?
N3A N4A C00I 115.5(12) . . ?
N3A N4A C5A 114.3(13) . . ?
N4A C5A H5AA 109.5 . . ?
N4A C5A H5AB 109.5 . . ?
N4A C5A C4A 110.7(15) . . ?
H5AA C5A H5AB 108.1 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
C3A C4A C5A 111.4(17) . . ?
C8A C4A C5A 129(2) . . ?
C8A C4A C3A 119.5(17) . . ?
C4A C3A H3A 121.2 . . ?
C7A C3A C4A 118(2) . . ?
C7A C3A H3A 121.2 . . ?
C3A C7A H7A 120.4 . . ?
C6A C7A C3A 119(2) . . ?
C6A C7A H7A 120.4 . . ?
C7A C6A H6A 117.9 . . ?
C7A C6A C9A 124(2) . . ?
C9A C6A H6A 117.9 . . ?
C6A C9A H9A 121.2 . . ?
C6A C9A C8A 118(2) . . ?
C8A C9A H9A 121.2 . . ?
C4A C8A C9A 122(2) . . ?
C4A C8A H8A 119.2 . . ?
C9A C8A H8A 119.2 . . ?
N4A N3A N2 98.9(13) . . ?

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
Cu1 O1 C009 C008 -41.8(7) . . . . ?
Cu1 O1 C00D C00B -19.0(7) . . . . ?
Cu1 N1 C008 C009 2.4(9) . . . . ?
Cu1 N1 C008 C00A -177.4(5) . . . 2_565 ?
Cu1 N1 C00A C008 177.2(5) . . . 2_565 ?
Cu1 N2 C00B C00D -7.9(12) . . . . ?
Cu1 N2 C00B C00I 174.4(7) . . . . ?
Cu1 N2 N3 N4 -167.3(10) . . . . ?
Cu1 N2 N3A N4A 176.8(10) . . . . ?
N1 C008 C009 O1 31.7(10) . . . . ?
N2 C00B C00D O1 19.3(11) . . . . ?
N2 C00B C00I N4 -15.8(14) . . . . ?
N2 C00B C00I N4A 13.8(13) . . . . ?
N2 N3 N4 C00I -0.9(19) . . . . ?
N2 N3 N4 C5 -179.5(14) . . . . ?
C008 N1 C00A C008 1.7(12) . . . 2_565 ?
C009 O1 C00D C00B -130.2(7) . . . . ?
C00A N1 C008 C009 178.0(7) . . . . ?
C00A N1 C008 C00A -1.7(12) . . . 2_565 ?
C00A C008 C009 O1 -148.5(7) 2_565 . . . ?
C00B N2 N3 N4 -8.9(17) . . . . ?
C00B N2 N3A N4A 2.2(17) . . . . ?
C00B C00I N4 N3 10.1(18) . . . . ?
C00B C00I N4 C5 -171.5(16) . . . . ?
C00B C00I N4A C5A -177.8(18) . . . . ?
C00B C00I N4A N3A -14.0(19) . . . . ?
C00D O1 C009 C008 74.3(8) . . . . ?
C00D C00B C00I N4 166.8(11) . . . . ?
C00D C00B C00I N4A -163.6(11) . . . . ?
C00I C00B C00D O1 -163.6(10) . . . . ?
C00I N4 C5 C4 -17(3) . . . . ?
C00I N4A C5A C4A -25(3) . . . . ?
C00I N4A N3A N2 8(2) . . . . ?
F3 C2 S6 O7 -55.8(13) . . . . ?
F3 C2 S6 O2 64.1(14) . . . . ?
F3 C2 S6 O9 -178.6(12) . . . . ?
F4 C2 S6 O7 -175.8(12) . . . . ?
F4 C2 S6 O2 -55.9(14) . . . . ?
F4 C2 S6 O9 61.4(13) . . . . ?
F5 C2 S6 O7 65.5(12) . . . . ?
F5 C2 S6 O2 -174.5(13) . . . . ?
F5 C2 S6 O9 -57.3(12) . . . . ?
O7A S6A C2A F5A 49.2(13) . . . . ?
O7A S6A C2A F3A -69.8(13) . . . . ?
O7A S6A C2A F4A 171.5(13) . . . . ?
O9A S6A C2A F5A -73.9(14) . . . . ?
O9A S6A C2A F3A 167.1(13) . . . . ?
O9A S6A C2A F4A 48.5(15) . . . . ?
O1A S6A C2A F5A 168.1(13) . . . . ?
O1A S6A C2A F3A 49.1(14) . . . . ?
O1A S6A C2A F4A -69.5(14) . . . . ?
N3 N2 C00B C00D -167.6(10) . . . . ?
N3 N2 C00B C00I 14.7(12) . . . . ?
N3 N4 C5 C4 161.3(17) . . . . ?
C3 C4 C5 N4 -61(2) . . . . ?
C3 C4 C8 C9 -3(3) . . . . ?
C4 C3 C7 C6 2(3) . . . . ?
C4 C8 C9 C6 3(3) . . . . ?
C5 C4 C8 C9 174.4(17) . . . . ?
C7 C3 C4 C5 -176.9(16) . . . . ?
C7 C3 C4 C8 1(3) . . . . ?
C7 C6 C9 C8 -1(3) . . . . ?
C8 C4 C5 N4 121.7(19) . . . . ?
C9 C6 C7 C3 -1(3) . . . . ?
N4A C5A C4A C3A -85(2) . . . . ?
N4A C5A C4A C8A 97(3) . . . . ?
C5A N4A N3A N2 173.8(16) . . . . ?
C5A C4A C3A C7A 179(2) . . . . ?
C5A C4A C8A C9A -177(2) . . . . ?
C4A C3A C7A C6A 2(4) . . . . ?
C3A C4A C8A C9A 4(4) . . . . ?
C3A C7A C6A C9A -4(5) . . . . ?
C7A C6A C9A C8A 6(5) . . . . ?
C6A C9A C8A C4A -6(5) . . . . ?
C8A C4A C3A C7A -2(3) . . . . ?
N3A N2 C00B C00D 166.5(11) . . . . ?
N3A N2 C00B C00I -11.2(14) . . . . ?
N3A N4A C5A C4A 171.1(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Et2O into MeCN/MeOH solution'
####################################################################### 
# 
# 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_DT1_4A
_database_code_depnum_ccdc_archive 'CCDC 2301246'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2023-10-14 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_audit_creation_date             2023-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H26 N8 O2 Zn, 2(Cl O4), 1[CH4O]'
_chemical_formula_sum            'C27 H30 Cl2 N8 O11 Zn'
_chemical_formula_weight         778.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8837(5)
_cell_length_b                   12.5723(6)
_cell_length_c                   13.0446(7)
_cell_angle_alpha                85.637(2)
_cell_angle_beta                 84.688(2)
_cell_angle_gamma                88.395(2)
_cell_volume                     1608.94(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.96
_cell_measurement_theta_min      3.53
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    3.225
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_correction_T_min  0.4144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1803 before and 0.1057 after correction.
The Ratio of minimum to maximum transmission is 0.5497.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19080
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.204
_diffrn_reflns_theta_min         3.412
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5467
_reflns_number_total             5600
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5600
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.044
_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)+(0.0570P)²+3.7299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1279
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C16(H16A,H16B), C7(H7A,H7B), C17(H17A,H17B),
 C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C13(H13), C6(H6), C14(H14), C9(H9), C10(H10), C12(H12), C11(H11),
 C22(H22), C19(H19), C24(H24), C26(H26), C25(H25), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.76055(3) 0.65225(3) 0.86500(2) 0.01352(14) Uani 1 1 d . . . . .
Cl02 Cl 0.31404(7) 0.74465(5) 1.09255(5) 0.02263(18) Uani 1 1 d . . . . .
Cl03 Cl 0.79658(9) 0.57732(6) 0.31542(6) 0.0324(2) Uani 1 1 d . . . . .
O1 O 0.8332(2) 0.75303(15) 0.97937(15) 0.0194(4) Uani 1 1 d . . . . .
O2 O 0.6638(2) 0.56948(18) 0.75307(15) 0.0266(5) Uani 1 1 d . . . . .
O4 O 0.2200(2) 0.83385(19) 1.08889(19) 0.0327(5) Uani 1 1 d . . . . .
O5 O 0.4490(2) 0.78266(18) 1.0990(2) 0.0376(6) Uani 1 1 d . . . . .
N2 N 0.6534(2) 0.79626(18) 0.85256(18) 0.0172(5) Uani 1 1 d . . . . .
O3 O 0.3106(3) 0.68842(18) 1.00094(18) 0.0354(6) Uani 1 1 d . . . . .
N1 N 0.9071(2) 0.55985(18) 0.94664(17) 0.0157(5) Uani 1 1 d . . . . .
N4 N 0.5463(2) 0.93432(19) 0.80047(19) 0.0206(5) Uani 1 1 d . . . . .
O7 O 0.8054(3) 0.4926(2) 0.24825(19) 0.0414(6) Uani 1 1 d . . . . .
N5 N 0.6022(2) 0.56141(17) 0.94892(17) 0.0158(5) Uani 1 1 d . . . . .
N3 N 0.5771(2) 0.83368(19) 0.77927(19) 0.0208(5) Uani 1 1 d . . . . .
N6 N 0.8849(2) 0.66650(19) 0.73022(18) 0.0206(5) Uani 1 1 d . . . . .
O6 O 0.2775(3) 0.6738(2) 1.18150(18) 0.0375(6) Uani 1 1 d . . . . .
O9 O 0.7617(3) 0.5361(2) 0.41971(19) 0.0465(7) Uani 1 1 d . . . . .
O10 O 0.9257(3) 0.6286(3) 0.3090(2) 0.0504(7) Uani 1 1 d . . . . .
O8 O 0.6942(3) 0.6526(2) 0.2819(2) 0.0460(7) Uani 1 1 d . . . . .
C1 C 0.9459(3) 0.4619(2) 0.9195(2) 0.0161(5) Uani 1 1 d . . . . .
H1 H 0.908862 0.433599 0.862919 0.019 Uiso 1 1 calc R U . . .
N7 N 1.0075(3) 0.7071(2) 0.7152(2) 0.0282(6) Uani 1 1 d . . . . .
N8 N 1.0514(3) 0.6885(2) 0.6181(2) 0.0300(6) Uani 1 1 d . . . . .
C2 C 0.9602(3) 0.5985(2) 1.0265(2) 0.0153(5) Uani 1 1 d . . . . .
C4 C 0.7548(3) 0.8460(2) 1.0067(2) 0.0191(6) Uani 1 1 d . . . . .
H4A H 0.814792 0.905845 1.015315 0.023 Uiso 1 1 calc R U . . .
H4B H 0.696296 0.830992 1.071676 0.023 Uiso 1 1 calc R U . . .
C15 C 0.5161(3) 0.5117(2) 0.8961(2) 0.0170(5) Uani 1 1 d . . . . .
C5 C 0.6705(3) 0.8719(2) 0.9179(2) 0.0180(6) Uani 1 1 d . . . . .
C18 C 0.8524(3) 0.6214(3) 0.6449(2) 0.0260(7) Uani 1 1 d . . . . .
C13 C 0.2541(3) 0.9148(2) 0.8310(2) 0.0241(6) Uani 1 1 d . . . . .
H13 H 0.308763 0.854968 0.851561 0.029 Uiso 1 1 calc R U . . .
C6 C 0.6015(3) 0.9618(2) 0.8847(2) 0.0216(6) Uani 1 1 d . . . . .
H6 H 0.594176 1.028613 0.914522 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5864(3) 0.5499(2) 1.0522(2) 0.0173(5) Uani 1 1 d . . . . .
H14 H 0.646617 0.584652 1.090740 0.021 Uiso 1 1 calc R U . . .
C3 C 0.9152(3) 0.7074(2) 1.0567(2) 0.0180(6) Uani 1 1 d . . . . .
H3A H 0.862014 0.702381 1.124949 0.022 Uiso 1 1 calc R U . . .
H3B H 0.995030 0.752204 1.060830 0.022 Uiso 1 1 calc R U . . .
C9 C 0.2320(3) 1.0891(2) 0.7440(2) 0.0229(6) Uani 1 1 d . . . . .
H9 H 0.272260 1.148856 0.704985 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3126(3) 1.0009(2) 0.7724(2) 0.0209(6) Uani 1 1 d . . . . .
C10 C 0.0933(3) 1.0899(2) 0.7727(2) 0.0255(6) Uani 1 1 d . . . . .
H10 H 0.038189 1.149485 0.752367 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1145(3) 0.9162(3) 0.8598(2) 0.0282(7) Uani 1 1 d . . . . .
H12 H 0.074058 0.856898 0.899338 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5343(3) 0.5235(3) 0.7796(2) 0.0229(6) Uani 1 1 d . . . . .
H16A H 0.530888 0.453099 0.750892 0.028 Uiso 1 1 calc R U . . .
H16B H 0.461802 0.570443 0.752256 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4610(3) 1.0008(3) 0.7330(2) 0.0259(7) Uani 1 1 d . . . . .
H7A H 0.471101 0.974187 0.663107 0.031 Uiso 1 1 calc R U . . .
H7B H 0.493494 1.075009 0.726941 0.031 Uiso 1 1 calc R U . . .
C21 C 1.1897(3) 0.8223(3) 0.5092(2) 0.0304(7) Uani 1 1 d . . . . .
C11 C 0.0353(3) 1.0029(3) 0.8312(2) 0.0283(7) Uani 1 1 d . . . . .
H11 H -0.059532 1.003491 0.851480 0.034 Uiso 1 1 calc R U . . .
C22 C 1.1701(4) 0.9206(3) 0.5523(3) 0.0342(8) Uani 1 1 d . . . . .
H22 H 1.156066 0.922932 0.625145 0.041 Uiso 1 1 calc R U . . .
C19 C 0.9583(4) 0.6376(3) 0.5712(3) 0.0353(8) Uani 1 1 d . . . . .
H19 H 0.965212 0.617536 0.502096 0.042 Uiso 1 1 calc R U . . .
C17 C 0.7214(4) 0.5637(3) 0.6492(2) 0.0368(8) Uani 1 1 d . . . . .
H17A H 0.660646 0.598811 0.600020 0.044 Uiso 1 1 calc R U . . .
H17B H 0.737805 0.488578 0.632761 0.044 Uiso 1 1 calc R U . . .
C20 C 1.1904(4) 0.7214(3) 0.5778(3) 0.0358(8) Uani 1 1 d . . . . .
H20A H 1.235212 0.663755 0.538641 0.043 Uiso 1 1 calc R U . . .
H20B H 1.244063 0.731747 0.636578 0.043 Uiso 1 1 calc R U . . .
C24 C 1.1887(4) 1.0113(3) 0.3829(3) 0.0411(9) Uani 1 1 d . . . . .
H24 H 1.187582 1.075379 0.339400 0.049 Uiso 1 1 calc R U . . .
C26 C 1.2091(4) 0.8199(3) 0.4026(3) 0.0374(8) Uani 1 1 d . . . . .
H26 H 1.223197 0.753494 0.372571 0.045 Uiso 1 1 calc R U . . .
C25 C 1.2081(4) 0.9131(4) 0.3402(3) 0.0404(9) Uani 1 1 d . . . . .
H25 H 1.220737 0.910575 0.267378 0.048 Uiso 1 1 calc R U . . .
C23 C 1.1710(4) 1.0149(3) 0.4895(3) 0.0423(9) Uani 1 1 d . . . . .
H23 H 1.159551 1.081625 0.519273 0.051 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 2.2101(19) . ?
Zn1 O2 2.162(2) . ?
Zn1 N2 2.075(2) . ?
Zn1 N1 2.141(2) . ?
Zn1 N5 2.132(2) . ?
Zn1 N6 2.049(2) . ?
Cl02 O4 1.437(2) . ?
Cl02 O5 1.442(2) . ?
Cl02 O3 1.437(2) . ?
Cl02 O6 1.433(2) . ?
Cl03 O7 1.426(3) . ?
Cl03 O9 1.433(3) . ?
Cl03 O10 1.438(3) . ?
Cl03 O8 1.441(3) . ?
O1 C4 1.434(3) . ?
O1 C3 1.428(3) . ?
O2 C16 1.421(3) . ?
O2 C17 1.426(4) . ?
N2 N3 1.323(3) . ?
N2 C5 1.348(4) . ?
N1 C1 1.343(4) . ?
N1 C2 1.337(4) . ?
N4 N3 1.336(3) . ?
N4 C6 1.343(4) . ?
N4 C7 1.474(4) . ?
N5 C15 1.339(4) . ?
N5 C14 1.339(4) . ?
N6 N7 1.321(4) . ?
N6 C18 1.355(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(4) 2_767 ?
N7 N8 1.335(4) . ?
N8 C19 1.352(5) . ?
N8 C20 1.483(4) . ?
C2 C3 1.498(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.499(4) . ?
C15 C14 1.385(4) 2_667 ?
C15 C16 1.510(4) . ?
C5 C6 1.367(4) . ?
C18 C19 1.363(4) . ?
C18 C17 1.496(5) . ?
C13 H13 0.9500 . ?
C13 C8 1.385(4) . ?
C13 C12 1.396(5) . ?
C6 H6 0.9500 . ?
C14 H14 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C8 1.394(4) . ?
C9 C10 1.387(4) . ?
C8 C7 1.509(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.372(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C21 C22 1.397(5) . ?
C21 C20 1.496(5) . ?
C21 C26 1.389(5) . ?
C11 H11 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.389(5) . ?
C19 H19 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C25 1.394(6) . ?
C24 C23 1.389(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.375(6) . ?
C25 H25 0.9500 . ?
C23 H23 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
O2 Zn1 O1 171.56(8) . . ?
N2 Zn1 O1 73.24(8) . . ?
N2 Zn1 O2 98.74(9) . . ?
N2 Zn1 N1 145.63(9) . . ?
N2 Zn1 N5 97.17(9) . . ?
N1 Zn1 O1 72.44(8) . . ?
N1 Zn1 O2 115.43(9) . . ?
N5 Zn1 O1 104.55(8) . . ?
N5 Zn1 O2 73.38(8) . . ?
N5 Zn1 N1 89.58(9) . . ?
N6 Zn1 O1 110.19(9) . . ?
N6 Zn1 O2 73.29(9) . . ?
N6 Zn1 N2 99.82(9) . . ?
N6 Zn1 N1 93.64(9) . . ?
N6 Zn1 N5 144.43(9) . . ?
O4 Cl02 O5 109.34(14) . . ?
O4 Cl02 O3 109.31(14) . . ?
O3 Cl02 O5 109.94(16) . . ?
O6 Cl02 O4 109.94(16) . . ?
O6 Cl02 O5 108.95(16) . . ?
O6 Cl02 O3 109.33(15) . . ?
O7 Cl03 O9 109.95(16) . . ?
O7 Cl03 O10 109.31(18) . . ?
O7 Cl03 O8 107.87(17) . . ?
O9 Cl03 O10 109.26(17) . . ?
O9 Cl03 O8 110.67(18) . . ?
O10 Cl03 O8 109.75(18) . . ?
C4 O1 Zn1 118.98(16) . . ?
C3 O1 Zn1 120.21(15) . . ?
C3 O1 C4 115.2(2) . . ?
C16 O2 Zn1 120.32(16) . . ?
C16 O2 C17 117.2(2) . . ?
C17 O2 Zn1 122.40(18) . . ?
N3 N2 Zn1 128.84(18) . . ?
N3 N2 C5 110.6(2) . . ?
C5 N2 Zn1 120.10(19) . . ?
C1 N1 Zn1 120.70(18) . . ?
C2 N1 Zn1 120.32(18) . . ?
C2 N1 C1 119.0(2) . . ?
N3 N4 C6 112.5(2) . . ?
N3 N4 C7 119.5(2) . . ?
C6 N4 C7 128.0(3) . . ?
C15 N5 Zn1 118.61(18) . . ?
C14 N5 Zn1 123.04(19) . . ?
C14 N5 C15 118.3(2) . . ?
N2 N3 N4 104.9(2) . . ?
N7 N6 Zn1 127.81(19) . . ?
N7 N6 C18 110.9(2) . . ?
C18 N6 Zn1 120.9(2) . . ?
N1 C1 H1 119.7 . . ?
N1 C1 C2 120.6(2) . 2_767 ?
C2 C1 H1 119.7 2_767 . ?
N6 N7 N8 105.0(2) . . ?
N7 N8 C19 112.1(3) . . ?
N7 N8 C20 118.6(3) . . ?
C19 N8 C20 129.2(3) . . ?
N1 C2 C1 120.4(2) . 2_767 ?
N1 C2 C3 118.5(2) . . ?
C1 C2 C3 121.0(2) 2_767 . ?
O1 C4 H4A 110.8 . . ?
O1 C4 H4B 110.8 . . ?
O1 C4 C5 104.6(2) . . ?
H4A C4 H4B 108.9 . . ?
C5 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
N5 C15 C14 120.3(2) . 2_667 ?
N5 C15 C16 118.6(2) . . ?
C14 C15 C16 121.1(2) 2_667 . ?
N2 C5 C4 119.2(2) . . ?
N2 C5 C6 107.7(3) . . ?
C6 C5 C4 133.1(3) . . ?
N6 C18 C19 107.2(3) . . ?
N6 C18 C17 119.0(3) . . ?
C19 C18 C17 133.8(3) . . ?
C8 C13 H13 120.1 . . ?
C8 C13 C12 119.7(3) . . ?
C12 C13 H13 120.1 . . ?
N4 C6 C5 104.3(3) . . ?
N4 C6 H6 127.8 . . ?
C5 C6 H6 127.8 . . ?
N5 C14 C15 121.3(3) . 2_667 ?
N5 C14 H14 119.3 . . ?
C15 C14 H14 119.3 2_667 . ?
O1 C3 C2 107.2(2) . . ?
O1 C3 H3A 110.3 . . ?
O1 C3 H3B 110.3 . . ?
C2 C3 H3A 110.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.5 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.1(3) . . ?
C13 C8 C9 119.8(3) . . ?
C13 C8 C7 122.1(3) . . ?
C9 C8 C7 118.0(3) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
O2 C16 C15 106.1(2) . . ?
O2 C16 H16A 110.5 . . ?
O2 C16 H16B 110.5 . . ?
C15 C16 H16A 110.5 . . ?
C15 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
N4 C7 C8 112.8(2) . . ?
N4 C7 H7A 109.0 . . ?
N4 C7 H7B 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C22 C21 C20 120.0(3) . . ?
C26 C21 C22 119.2(3) . . ?
C26 C21 C20 120.8(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
N8 C19 C18 104.7(3) . . ?
N8 C19 H19 127.6 . . ?
C18 C19 H19 127.6 . . ?
O2 C17 C18 104.4(2) . . ?
O2 C17 H17A 110.9 . . ?
O2 C17 H17B 110.9 . . ?
C18 C17 H17A 110.9 . . ?
C18 C17 H17B 110.9 . . ?
H17A C17 H17B 108.9 . . ?
N8 C20 C21 112.3(3) . . ?
N8 C20 H20A 109.1 . . ?
N8 C20 H20B 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(4) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.3(4) . . ?
C25 C26 H26 119.8 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.2 . . ?

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 C4 C5 -21.6(3) . . . . ?
Zn1 O1 C3 C2 12.5(3) . . . . ?
Zn1 O2 C16 C15 -19.5(3) . . . . ?
Zn1 O2 C17 C18 1.6(4) . . . . ?
Zn1 N2 N3 N4 -172.08(18) . . . . ?
Zn1 N2 C5 C4 -7.0(3) . . . . ?
Zn1 N2 C5 C6 172.77(18) . . . . ?
Zn1 N1 C1 C2 -179.16(19) . . . 2_767 ?
Zn1 N1 C2 C1 179.17(19) . . . 2_767 ?
Zn1 N1 C2 C3 -0.2(3) . . . . ?
Zn1 N5 C15 C14 178.6(2) . . . 2_667 ?
Zn1 N5 C15 C16 -0.8(3) . . . . ?
Zn1 N5 C14 C15 -178.6(2) . . . 2_667 ?
Zn1 N6 N7 N8 173.9(2) . . . . ?
Zn1 N6 C18 C19 -175.5(2) . . . . ?
Zn1 N6 C18 C17 2.0(4) . . . . ?
O1 C4 C5 N2 18.1(3) . . . . ?
O1 C4 C5 C6 -161.6(3) . . . . ?
N2 C5 C6 N4 0.1(3) . . . . ?
N1 C2 C3 O1 -7.8(3) . . . . ?
N5 C15 C16 O2 12.6(4) . . . . ?
N3 N2 C5 C4 -179.7(2) . . . . ?
N3 N2 C5 C6 0.1(3) . . . . ?
N3 N4 C6 C5 -0.2(3) . . . . ?
N3 N4 C7 C8 95.3(3) . . . . ?
N6 N7 N8 C19 0.4(4) . . . . ?
N6 N7 N8 C20 -177.8(3) . . . . ?
N6 C18 C19 N8 2.2(4) . . . . ?
N6 C18 C17 O2 -2.2(4) . . . . ?
C1 N1 C2 C1 0.0(4) . . . 2_767 ?
C1 N1 C2 C3 -179.4(2) . . . . ?
C1 C2 C3 O1 172.8(2) 2_767 . . . ?
N7 N6 C18 C19 -2.1(4) . . . . ?
N7 N6 C18 C17 175.4(3) . . . . ?
N7 N8 C19 C18 -1.7(4) . . . . ?
N7 N8 C20 C21 -102.3(4) . . . . ?
C2 N1 C1 C2 0.0(4) . . . 2_767 ?
C4 O1 C3 C2 165.9(2) . . . . ?
C4 C5 C6 N4 179.8(3) . . . . ?
C15 N5 C14 C15 0.0(4) . . . 2_667 ?
C5 N2 N3 N4 -0.3(3) . . . . ?
C18 N6 N7 N8 1.0(3) . . . . ?
C13 C8 C7 N4 -29.2(4) . . . . ?
C13 C12 C11 C10 0.4(5) . . . . ?
C6 N4 N3 N2 0.3(3) . . . . ?
C6 N4 C7 C8 -85.1(4) . . . . ?
C14 N5 C15 C14 0.0(4) . . . 2_667 ?
C14 N5 C15 C16 -179.4(2) . . . . ?
C14 C15 C16 O2 -166.8(3) 2_667 . . . ?
C3 O1 C4 C5 -175.3(2) . . . . ?
C9 C8 C7 N4 153.9(3) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C8 C13 C12 C11 -0.7(5) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C10 C9 C8 C13 -1.2(4) . . . . ?
C10 C9 C8 C7 175.7(3) . . . . ?
C12 C13 C8 C9 1.1(4) . . . . ?
C12 C13 C8 C7 -175.8(3) . . . . ?
C16 O2 C17 C18 178.0(3) . . . . ?
C7 N4 N3 N2 180.0(2) . . . . ?
C7 N4 C6 C5 -179.8(3) . . . . ?
C21 C22 C23 C24 1.3(6) . . . . ?
C21 C26 C25 C24 0.5(5) . . . . ?
C22 C21 C20 N8 77.9(4) . . . . ?
C22 C21 C26 C25 -0.5(5) . . . . ?
C19 N8 C20 C21 79.8(5) . . . . ?
C19 C18 C17 O2 174.5(4) . . . . ?
C17 O2 C16 C15 164.1(3) . . . . ?
C17 C18 C19 N8 -174.8(4) . . . . ?
C20 N8 C19 C18 176.3(3) . . . . ?
C20 C21 C22 C23 179.2(3) . . . . ?
C20 C21 C26 C25 179.9(3) . . . . ?
C26 C21 C22 C23 -0.5(5) . . . . ?
C26 C21 C20 N8 -102.5(4) . . . . ?
C25 C24 C23 C22 -1.3(6) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 -0.147 0.500 153.3 36.7 '2 MeOH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Et2O into MeCN/MeOH solution'
####################################################################### 
# 
# 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_DT1_2D
_database_code_depnum_ccdc_archive 'CCDC 2301245'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2023-10-14 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_audit_creation_date             2023-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 N8 Ni O2, 2(Cl O4)'
_chemical_formula_sum            'C20 H30 Cl2 N8 Ni O10'
_chemical_formula_weight         672.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.5166(11)
_cell_length_b                   16.2958(9)
_cell_length_c                   9.3201(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.768(4)
_cell_angle_gamma                90
_cell_volume                     2809.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      64.62
_cell_measurement_theta_min      3.62
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    3.344
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1358 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.7447.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            27355
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.360
_diffrn_reflns_theta_max         67.360
_diffrn_reflns_theta_min         3.615
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1889
_reflns_number_total             2465
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.058
_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)+(0.1124P)²+3.6145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1818
_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
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.500000 0.15447(5) 0.250000 0.0423(3) Uani 1 2 d S T P . .
Cl1 Cl 0.81462(6) 0.39717(6) 0.32298(12) 0.0563(4) Uani 1 1 d . . . . .
O1 O 0.60418(15) 0.14970(15) 0.1822(3) 0.0454(7) Uani 1 1 d . . . . .
O5 O 0.89093(17) 0.38227(19) 0.3136(3) 0.0601(8) Uani 1 1 d . . . . .
N1 N 0.49478(17) 0.06307(18) 0.0953(3) 0.0425(7) Uani 1 1 d . . . . .
O3 O 0.7971(2) 0.4024(2) 0.4715(4) 0.0697(9) Uani 1 1 d . . . . .
O2 O 0.77517(19) 0.3306(2) 0.2549(4) 0.0683(9) Uani 1 1 d . . . . .
N2 N 0.55118(19) 0.2374(2) 0.3856(4) 0.0492(8) Uani 1 1 d . . . . .
O4 O 0.79629(18) 0.4725(2) 0.2518(4) 0.0741(10) Uani 1 1 d . . . . .
N4 N 0.6004(2) 0.3001(2) 0.5649(4) 0.0549(9) Uani 1 1 d . . . . .
N3 N 0.5378(2) 0.2673(2) 0.5132(4) 0.0541(9) Uani 1 1 d . . . . .
C2 C 0.5529(2) 0.0555(2) 0.0175(4) 0.0439(9) Uani 1 1 d . . . . .
C1 C 0.4417(2) 0.0082(2) 0.0782(4) 0.0433(9) Uani 1 1 d . . . . .
H1 H 0.399723 0.013173 0.132377 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6221(2) 0.2502(2) 0.3580(5) 0.0510(10) Uani 1 1 d . . . . .
C3 C 0.6115(2) 0.1183(3) 0.0406(4) 0.0487(10) Uani 1 1 d . . . . .
H3A H 0.659674 0.092848 0.032093 0.058 Uiso 1 1 calc R U . . .
H3B H 0.605831 0.162892 -0.031240 0.058 Uiso 1 1 calc R U . . .
C4 C 0.6513(2) 0.2171(3) 0.2226(5) 0.0526(10) Uani 1 1 d . . . . .
H4A H 0.650203 0.259661 0.146628 0.063 Uiso 1 1 calc R U . . .
H4B H 0.701745 0.197929 0.239612 0.063 Uiso 1 1 calc R U . . .
C6 C 0.6531(2) 0.2907(3) 0.4723(5) 0.0542(10) Uani 1 1 d . . . . .
H6 H 0.701797 0.308716 0.484226 0.065 Uiso 1 1 calc R U . . .
C7 C 0.6069(3) 0.3361(3) 0.7091(5) 0.0666(13) Uani 1 1 d . . . . .
H7A H 0.641807 0.303744 0.769740 0.080 Uiso 1 1 calc R U . . .
H7B H 0.559403 0.333622 0.753481 0.080 Uiso 1 1 calc R U . . .
C8 C 0.6318(4) 0.4239(3) 0.7040(6) 0.0798(16) Uani 1 1 d . . . . .
H8A H 0.634539 0.446186 0.802953 0.096 Uiso 1 1 calc R U . . .
H8B H 0.681184 0.425223 0.667843 0.096 Uiso 1 1 calc R U . . .
C9 C 0.5839(4) 0.4788(4) 0.6112(7) 0.095(2) Uani 1 1 d . . . . .
H9A H 0.533273 0.471714 0.638405 0.114 Uiso 1 1 calc R U . . .
H9B H 0.586663 0.461429 0.509837 0.114 Uiso 1 1 calc R U . . .
C10 C 0.6037(5) 0.5695(4) 0.6229(9) 0.121(3) Uani 1 1 d . . . . .
H10A H 0.571737 0.601388 0.557304 0.182 Uiso 1 1 calc R U . . .
H10B H 0.653998 0.577096 0.597325 0.182 Uiso 1 1 calc R U . . .
H10C H 0.598169 0.588207 0.721708 0.182 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
Ni1 O1 2.060(3) . ?
Ni1 O1 2.060(3) 2_655 ?
Ni1 N1 2.072(3) . ?
Ni1 N1 2.072(3) 2_655 ?
Ni1 N2 2.050(4) . ?
Ni1 N2 2.050(4) 2_655 ?
Cl1 O5 1.441(3) . ?
Cl1 O3 1.439(3) . ?
Cl1 O2 1.438(3) . ?
Cl1 O4 1.428(3) . ?
O1 C3 1.428(5) . ?
O1 C4 1.442(5) . ?
N1 C2 1.332(5) . ?
N1 C1 1.333(5) . ?
N2 N3 1.319(5) . ?
N2 C5 1.366(5) . ?
N4 N3 1.344(5) . ?
N4 C6 1.342(6) . ?
N4 C7 1.466(6) . ?
C2 C1 1.375(6) 5_655 ?
C2 C3 1.501(5) . ?
C1 H1 0.9500 . ?
C5 C4 1.497(6) . ?
C5 C6 1.357(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.506(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.503(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.525(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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 O1 175.68(14) 2_655 . ?
O1 Ni1 N1 99.98(12) 2_655 . ?
O1 Ni1 N1 99.98(12) . 2_655 ?
O1 Ni1 N1 76.85(11) . . ?
O1 Ni1 N1 76.84(11) 2_655 2_655 ?
N1 Ni1 N1 88.06(17) 2_655 . ?
N2 Ni1 O1 104.33(12) . 2_655 ?
N2 Ni1 O1 78.59(12) 2_655 2_655 ?
N2 Ni1 O1 104.33(12) 2_655 . ?
N2 Ni1 O1 78.59(12) . . ?
N2 Ni1 N1 155.11(13) . . ?
N2 Ni1 N1 155.11(13) 2_655 2_655 ?
N2 Ni1 N1 92.30(13) 2_655 . ?
N2 Ni1 N1 92.30(13) . 2_655 ?
N2 Ni1 N2 97.6(2) 2_655 . ?
O3 Cl1 O5 109.6(2) . . ?
O2 Cl1 O5 109.0(2) . . ?
O2 Cl1 O3 109.64(19) . . ?
O4 Cl1 O5 109.17(19) . . ?
O4 Cl1 O3 109.6(2) . . ?
O4 Cl1 O2 109.8(2) . . ?
C3 O1 Ni1 115.4(2) . . ?
C3 O1 C4 115.5(3) . . ?
C4 O1 Ni1 117.1(2) . . ?
C2 N1 Ni1 115.7(3) . . ?
C2 N1 C1 118.9(3) . . ?
C1 N1 Ni1 125.1(3) . . ?
N3 N2 Ni1 134.3(3) . . ?
N3 N2 C5 109.7(4) . . ?
C5 N2 Ni1 113.9(3) . . ?
N3 N4 C7 121.2(4) . . ?
C6 N4 N3 111.4(4) . . ?
C6 N4 C7 127.3(4) . . ?
N2 N3 N4 106.0(3) . . ?
N1 C2 C1 120.7(3) . 5_655 ?
N1 C2 C3 117.2(3) . . ?
C1 C2 C3 122.2(3) 5_655 . ?
N1 C1 C2 120.5(4) . 5_655 ?
N1 C1 H1 119.8 . . ?
C2 C1 H1 119.8 5_655 . ?
N2 C5 C4 119.6(4) . . ?
C6 C5 N2 107.5(4) . . ?
C6 C5 C4 132.9(4) . . ?
O1 C3 C2 106.0(3) . . ?
O1 C3 H3A 110.5 . . ?
O1 C3 H3B 110.5 . . ?
C2 C3 H3A 110.5 . . ?
C2 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
O1 C4 C5 104.8(3) . . ?
O1 C4 H4A 110.8 . . ?
O1 C4 H4B 110.8 . . ?
C5 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
H4A C4 H4B 108.9 . . ?
N4 C6 C5 105.5(4) . . ?
N4 C6 H6 127.2 . . ?
C5 C6 H6 127.2 . . ?
N4 C7 H7A 109.4 . . ?
N4 C7 H7B 109.4 . . ?
N4 C7 C8 111.3(4) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C7 114.3(5) . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C8 C9 C10 113.7(6) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 C3 C2 -32.6(4) . . . . ?
Ni1 O1 C4 C5 26.5(4) . . . . ?
Ni1 N1 C2 C1 173.5(3) . . . 5_655 ?
Ni1 N1 C2 C3 -5.7(5) . . . . ?
Ni1 N1 C1 C2 -172.9(3) . . . 5_655 ?
Ni1 N2 N3 N4 162.3(3) . . . . ?
Ni1 N2 C5 C4 10.9(5) . . . . ?
Ni1 N2 C5 C6 -166.6(3) . . . . ?
N1 C2 C3 O1 24.5(5) . . . . ?
N2 C5 C4 O1 -24.0(5) . . . . ?
N2 C5 C6 N4 0.7(5) . . . . ?
N4 C7 C8 C9 57.4(7) . . . . ?
N3 N2 C5 C4 176.5(4) . . . . ?
N3 N2 C5 C6 -1.0(5) . . . . ?
N3 N4 C6 C5 -0.2(5) . . . . ?
N3 N4 C7 C8 -123.4(5) . . . . ?
C2 N1 C1 C2 0.6(6) . . . 5_655 ?
C1 N1 C2 C1 -0.6(6) . . . 5_655 ?
C1 N1 C2 C3 -179.7(3) . . . . ?
C1 C2 C3 O1 -154.7(4) 5_655 . . . ?
C5 N2 N3 N4 0.9(4) . . . . ?
C3 O1 C4 C5 167.6(3) . . . . ?
C4 O1 C3 C2 -174.4(3) . . . . ?
C4 C5 C6 N4 -176.3(5) . . . . ?
C6 N4 N3 N2 -0.4(5) . . . . ?
C6 N4 C7 C8 60.4(7) . . . . ?
C6 C5 C4 O1 152.8(5) . . . . ?
C7 N4 N3 N2 -177.2(4) . . . . ?
C7 N4 C6 C5 176.3(4) . . . . ?
C7 C8 C9 C10 172.1(6) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Et2O into MeCN/MeOH solution'
####################################################################### 
# 
# 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_DT1_4B
_database_code_depnum_ccdc_archive 'CCDC 2301243'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2023-10-14 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_audit_creation_date             2023-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H26 Co N8 O2, 2(Cl O4), 1[CH4O]'
_chemical_formula_sum            'C27 H30 Cl2 Co N8 O11'
_chemical_formula_weight         772.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8467(6)
_cell_length_b                   12.6342(8)
_cell_length_c                   12.9571(8)
_cell_angle_alpha                85.731(3)
_cell_angle_beta                 85.591(4)
_cell_angle_gamma                88.909(3)
_cell_volume                     1602.56(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      76.08
_cell_measurement_theta_min      3.43
_shelx_estimated_absorpt_T_max   0.701
_shelx_estimated_absorpt_T_min   0.221
_exptl_absorpt_coefficient_mu    6.372
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_correction_T_min  0.3206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1630 before and 0.0998 after correction.
The Ratio of minimum to maximum transmission is 0.4252.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21776
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.066
_diffrn_reflns_theta_min         4.504
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5247
_reflns_number_total             5986
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.0189(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5986
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0763
_refine_ls_restrained_S_all      1.094
_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)+(0.1659P)²+0.3577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2201
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C16(H16A,H16B), C7(H7A,H7B), C20(H20A,H20B),
 C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C13(H13), C14(H14), C28(H28), C11(H11), C9(H9), C22(H22),
 C10(H10), C24(H24), C26(H26), C19(H19), C23(H23), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Co1 Co 0.24116(6) 0.34461(4) 0.13071(4) 0.0237(2) Uani 1 1 d . . . . .
Cl1 Cl 0.67928(9) 0.25753(7) -0.09354(8) 0.0337(3) Uani 1 1 d . . . . .
Cl2 Cl 0.20162(12) 0.42214(9) 0.68128(8) 0.0436(3) Uani 1 1 d . . . . .
O1 O 0.1689(3) 0.2498(2) 0.0219(2) 0.0286(6) Uani 1 1 d . . . . .
O2 O 0.3345(3) 0.4241(3) 0.2444(2) 0.0349(7) Uani 1 1 d . . . . .
N5 N 0.3959(3) 0.4380(2) 0.0482(2) 0.0261(7) Uani 1 1 d . . . . .
O5 O 0.7795(3) 0.1732(3) -0.0912(3) 0.0429(8) Uani 1 1 d . . . . .
N1 N 0.0953(3) 0.4421(2) 0.0533(2) 0.0248(6) Uani 1 1 d . . . . .
N2 N 0.3534(3) 0.2046(3) 0.1503(2) 0.0279(7) Uani 1 1 d . . . . .
O3 O 0.6812(4) 0.3118(3) -0.0008(3) 0.0484(8) Uani 1 1 d . . . . .
O4 O 0.5466(3) 0.2138(3) -0.0997(3) 0.0526(9) Uani 1 1 d . . . . .
O6 O 0.7097(4) 0.3312(3) -0.1822(2) 0.0460(8) Uani 1 1 d . . . . .
N4 N 0.4581(3) 0.0647(3) 0.2014(3) 0.0306(7) Uani 1 1 d . . . . .
N6 N 0.1097(3) 0.3296(3) 0.2623(3) 0.0326(7) Uani 1 1 d . . . . .
N3 N 0.4315(3) 0.1653(3) 0.2231(3) 0.0329(8) Uani 1 1 d . . . . .
O7 O 0.1944(4) 0.5046(3) 0.7508(3) 0.0541(9) Uani 1 1 d . . . . .
O10 O 0.0743(4) 0.3689(4) 0.6886(3) 0.0630(11) Uani 1 1 d . . . . .
O9 O 0.3065(4) 0.3489(3) 0.7135(3) 0.0592(10) Uani 1 1 d . . . . .
N8 N -0.0568(4) 0.3062(3) 0.3736(3) 0.0387(8) Uani 1 1 d . . . . .
C2 C 0.0404(4) 0.4033(3) -0.0268(3) 0.0246(7) Uani 1 1 d . . . . .
N7 N -0.0152(4) 0.2914(3) 0.2766(3) 0.0351(8) Uani 1 1 d . . . . .
C5 C 0.3315(4) 0.1299(3) 0.0842(3) 0.0266(8) Uani 1 1 d . . . . .
C1 C 0.0547(4) 0.5388(3) 0.0803(3) 0.0270(8) Uani 1 1 d . . . . .
H1 H 0.092233 0.567757 0.137233 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3982(4) 0.0390(3) 0.1162(3) 0.0318(8) Uani 1 1 d . . . . .
H6 H 0.401746 -0.027212 0.085698 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4848(4) 0.4837(3) 0.1040(3) 0.0287(8) Uani 1 1 d . . . . .
O8 O 0.2318(5) 0.4657(3) 0.5774(3) 0.0606(10) Uani 1 1 d . . . . .
C13 C 0.7502(4) 0.0799(3) 0.1645(3) 0.0339(9) Uani 1 1 d . . . . .
H13 H 0.696337 0.139520 0.142877 0.041 Uiso 1 1 calc R U . . .
C3 C 0.0864(4) 0.2948(3) -0.0581(3) 0.0275(8) Uani 1 1 d . . . . .
H3A H 0.006782 0.249555 -0.063936 0.033 Uiso 1 1 calc R U . . .
H3B H 0.140289 0.300801 -0.125971 0.033 Uiso 1 1 calc R U . . .
C14 C 0.4109(4) 0.4540(3) -0.0552(3) 0.0290(8) Uani 1 1 d . . . . .
H14 H 0.349111 0.422271 -0.096135 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2465(4) 0.1566(3) -0.0054(3) 0.0291(8) Uani 1 1 d . . . . .
H4A H 0.304922 0.171690 -0.070279 0.035 Uiso 1 1 calc R U . . .
H4B H 0.185398 0.097388 -0.014898 0.035 Uiso 1 1 calc R U . . .
C28 C 0.8907(4) 0.0763(4) 0.1346(3) 0.0365(9) Uani 1 1 d . . . . .
H28 H 0.931485 0.133338 0.092073 0.044 Uiso 1 1 calc R U . . .
C16 C 0.4682(4) 0.4656(3) 0.2206(3) 0.0327(9) Uani 1 1 d . . . . .
H16A H 0.537787 0.414326 0.245697 0.039 Uiso 1 1 calc R U . . .
H16B H 0.477671 0.533035 0.253466 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6910(4) -0.0041(3) 0.2257(3) 0.0303(8) Uani 1 1 d . . . . .
C7 C 0.5434(4) -0.0033(4) 0.2669(3) 0.0374(10) Uani 1 1 d . . . . .
H7A H 0.508776 -0.076703 0.271789 0.045 Uiso 1 1 calc R U . . .
H7B H 0.536686 0.021757 0.337741 0.045 Uiso 1 1 calc R U . . .
C21 C -0.1943(4) 0.1768(4) 0.4864(3) 0.0386(10) Uani 1 1 d . . . . .
C11 C 0.9687(4) -0.0089(4) 0.1665(3) 0.0379(10) Uani 1 1 d . . . . .
H11 H 1.063641 -0.010110 0.146720 0.045 Uiso 1 1 calc R U . . .
C9 C 0.7717(4) -0.0916(3) 0.2562(3) 0.0325(9) Uani 1 1 d . . . . .
H9 H 0.731119 -0.150085 0.296683 0.039 Uiso 1 1 calc R U . . .
C20 C -0.1954(5) 0.2744(4) 0.4141(4) 0.0423(10) Uani 1 1 d . . . . .
H20A H -0.249793 0.261394 0.355207 0.051 Uiso 1 1 calc R U . . .
H20B H -0.239846 0.333227 0.450964 0.051 Uiso 1 1 calc R U . . .
C18 C 0.1439(5) 0.3701(4) 0.3502(3) 0.0404(10) Uani 1 1 d . . . . .
C22 C -0.1717(5) 0.0780(4) 0.4468(3) 0.0421(10) Uani 1 1 d . . . . .
H22 H -0.156644 0.073059 0.373962 0.051 Uiso 1 1 calc R U . . .
C10 C 0.9104(4) -0.0936(3) 0.2276(3) 0.0340(9) Uani 1 1 d . . . . .
H10 H 0.965101 -0.152541 0.249646 0.041 Uiso 1 1 calc R U . . .
C24 C -0.1916(5) -0.0067(5) 0.6191(4) 0.0530(13) Uani 1 1 d . . . . .
H24 H -0.188512 -0.068888 0.664854 0.064 Uiso 1 1 calc R U . . .
C26 C -0.2176(5) 0.1831(4) 0.5920(4) 0.0444(11) Uani 1 1 d . . . . .
H26 H -0.234249 0.250235 0.619435 0.053 Uiso 1 1 calc R U . . .
C19 C 0.0366(5) 0.3557(4) 0.4229(4) 0.0452(11) Uani 1 1 d . . . . .
H19 H 0.029415 0.375988 0.492236 0.054 Uiso 1 1 calc R U . . .
C23 C -0.1711(5) -0.0135(4) 0.5135(4) 0.0495(12) Uani 1 1 d . . . . .
H23 H -0.156589 -0.080880 0.486103 0.059 Uiso 1 1 calc R U . . .
C25 C -0.2166(5) 0.0916(5) 0.6585(4) 0.0495(12) Uani 1 1 d . . . . .
H25 H -0.233254 0.096364 0.731173 0.059 Uiso 1 1 calc R U . . .
C17 C 0.2807(6) 0.4224(6) 0.3485(4) 0.0608(17) Uani 1 1 d . . . . .
H17A H 0.270049 0.495342 0.371304 0.073 Uiso 1 1 calc R U . . .
H17B H 0.341019 0.381124 0.394740 0.073 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
Co1 O1 2.090(3) . ?
Co1 O2 2.118(3) . ?
Co1 N5 2.118(3) . ?
Co1 N1 2.135(3) . ?
Co1 N2 2.078(3) . ?
Co1 N6 2.059(3) . ?
Cl1 O5 1.439(3) . ?
Cl1 O3 1.428(3) . ?
Cl1 O4 1.438(3) . ?
Cl1 O6 1.440(3) . ?
Cl2 O7 1.424(4) . ?
Cl2 O10 1.427(4) . ?
Cl2 O9 1.438(4) . ?
Cl2 O8 1.427(4) . ?
O1 C3 1.443(4) . ?
O1 C4 1.443(4) . ?
O2 C16 1.429(5) . ?
O2 C17 1.410(5) . ?
N5 C15 1.342(5) . ?
N5 C14 1.337(5) . ?
N1 C2 1.335(5) . ?
N1 C1 1.340(5) . ?
N2 N3 1.324(4) . ?
N2 C5 1.352(5) . ?
N4 N3 1.340(5) . ?
N4 C6 1.354(5) . ?
N4 C7 1.462(5) . ?
N6 N7 1.325(5) . ?
N6 C18 1.351(5) . ?
N8 N7 1.317(5) . ?
N8 C20 1.476(5) . ?
N8 C19 1.348(6) . ?
C2 C1 1.375(5) 2_565 ?
C2 C3 1.510(5) . ?
C5 C6 1.365(5) . ?
C5 C4 1.497(5) . ?
C1 H1 0.9500 . ?
C6 H6 0.9500 . ?
C15 C14 1.389(6) 2_665 ?
C15 C16 1.508(5) . ?
C13 H13 0.9500 . ?
C13 C28 1.409(6) . ?
C13 C8 1.386(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C14 H14 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C11 1.368(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C8 C7 1.509(6) . ?
C8 C9 1.400(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C21 C20 1.493(6) . ?
C21 C22 1.392(7) . ?
C21 C26 1.377(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.389(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C18 C19 1.365(6) . ?
C18 C17 1.509(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(7) . ?
C10 H10 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.377(7) . ?
C24 C25 1.388(8) . ?
C26 H26 0.9500 . ?
C26 C25 1.390(7) . ?
C19 H19 0.9500 . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

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 Co1 O2 172.19(11) . . ?
O1 Co1 N5 105.40(12) . . ?
O1 Co1 N1 75.10(11) . . ?
O2 Co1 N1 112.61(12) . . ?
N5 Co1 O2 74.42(11) . . ?
N5 Co1 N1 88.02(12) . . ?
N2 Co1 O1 76.64(11) . . ?
N2 Co1 O2 95.60(12) . . ?
N2 Co1 N5 97.82(12) . . ?
N2 Co1 N1 151.70(13) . . ?
N6 Co1 O1 107.70(13) . . ?
N6 Co1 O2 74.24(12) . . ?
N6 Co1 N5 145.23(14) . . ?
N6 Co1 N1 90.36(13) . . ?
N6 Co1 N2 99.84(13) . . ?
O5 Cl1 O6 110.1(2) . . ?
O3 Cl1 O5 108.9(2) . . ?
O3 Cl1 O4 109.7(2) . . ?
O3 Cl1 O6 109.4(2) . . ?
O4 Cl1 O5 109.5(2) . . ?
O4 Cl1 O6 109.3(2) . . ?
O7 Cl2 O10 109.4(2) . . ?
O7 Cl2 O9 107.0(2) . . ?
O7 Cl2 O8 110.0(2) . . ?
O10 Cl2 O9 109.4(3) . . ?
O8 Cl2 O10 109.6(2) . . ?
O8 Cl2 O9 111.3(3) . . ?
C3 O1 Co1 120.9(2) . . ?
C4 O1 Co1 118.8(2) . . ?
C4 O1 C3 114.4(3) . . ?
C16 O2 Co1 119.2(2) . . ?
C17 O2 Co1 122.4(3) . . ?
C17 O2 C16 117.5(3) . . ?
C15 N5 Co1 117.4(3) . . ?
C14 N5 Co1 124.5(3) . . ?
C14 N5 C15 118.1(3) . . ?
C2 N1 Co1 117.4(2) . . ?
C2 N1 C1 118.1(3) . . ?
C1 N1 Co1 124.5(3) . . ?
N3 N2 Co1 133.4(3) . . ?
N3 N2 C5 110.2(3) . . ?
C5 N2 Co1 115.7(2) . . ?
N3 N4 C6 112.1(3) . . ?
N3 N4 C7 120.2(3) . . ?
C6 N4 C7 127.6(4) . . ?
N7 N6 Co1 130.5(3) . . ?
N7 N6 C18 109.6(3) . . ?
C18 N6 Co1 119.6(3) . . ?
N2 N3 N4 105.3(3) . . ?
N7 N8 C20 119.7(4) . . ?
N7 N8 C19 112.4(4) . . ?
C19 N8 C20 127.8(4) . . ?
N1 C2 C1 120.8(3) . 2_565 ?
N1 C2 C3 118.4(3) . . ?
C1 C2 C3 120.7(3) 2_565 . ?
N8 N7 N6 105.9(3) . . ?
N2 C5 C6 108.1(3) . . ?
N2 C5 C4 119.7(3) . . ?
C6 C5 C4 132.2(4) . . ?
N1 C1 C2 121.0(3) . 2_565 ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 2_565 . ?
N4 C6 C5 104.2(4) . . ?
N4 C6 H6 127.9 . . ?
C5 C6 H6 127.9 . . ?
N5 C15 C14 120.7(3) . 2_665 ?
N5 C15 C16 118.2(3) . . ?
C14 C15 C16 121.1(4) 2_665 . ?
C28 C13 H13 120.2 . . ?
C8 C13 H13 120.2 . . ?
C8 C13 C28 119.5(4) . . ?
O1 C3 C2 106.6(3) . . ?
O1 C3 H3A 110.4 . . ?
O1 C3 H3B 110.4 . . ?
C2 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
N5 C14 C15 121.2(4) . 2_665 ?
N5 C14 H14 119.4 . . ?
C15 C14 H14 119.4 2_665 . ?
O1 C4 C5 104.9(3) . . ?
O1 C4 H4A 110.8 . . ?
O1 C4 H4B 110.8 . . ?
C5 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
H4A C4 H4B 108.8 . . ?
C13 C28 H28 119.8 . . ?
C11 C28 C13 120.4(4) . . ?
C11 C28 H28 119.8 . . ?
O2 C16 C15 105.8(3) . . ?
O2 C16 H16A 110.6 . . ?
O2 C16 H16B 110.6 . . ?
C15 C16 H16A 110.6 . . ?
C15 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
C13 C8 C7 122.9(4) . . ?
C13 C8 C9 119.4(4) . . ?
C9 C8 C7 117.6(4) . . ?
N4 C7 C8 112.5(3) . . ?
N4 C7 H7A 109.1 . . ?
N4 C7 H7B 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C22 C21 C20 119.7(4) . . ?
C26 C21 C20 120.7(5) . . ?
C26 C21 C22 119.6(4) . . ?
C28 C11 H11 119.7 . . ?
C28 C11 C10 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
N8 C20 C21 112.1(4) . . ?
N8 C20 H20A 109.2 . . ?
N8 C20 H20B 109.2 . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N6 C18 C19 107.8(4) . . ?
N6 C18 C17 117.9(4) . . ?
C19 C18 C17 134.2(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 H10 120.2 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(5) . . ?
C25 C24 H24 120.2 . . ?
C21 C26 H26 119.9 . . ?
C21 C26 C25 120.1(5) . . ?
C25 C26 H26 119.9 . . ?
N8 C19 C18 104.2(4) . . ?
N8 C19 H19 127.9 . . ?
C18 C19 H19 127.9 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 119.9 . . ?
C24 C25 C26 120.3(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
O2 C17 C18 105.2(4) . . ?
O2 C17 H17A 110.7 . . ?
O2 C17 H17B 110.7 . . ?
C18 C17 H17A 110.7 . . ?
C18 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?

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
Co1 O1 C3 C2 -14.3(4) . . . . ?
Co1 O1 C4 C5 22.2(4) . . . . ?
Co1 O2 C16 C15 24.6(4) . . . . ?
Co1 O2 C17 C18 -8.1(7) . . . . ?
Co1 N5 C15 C14 179.9(3) . . . 2_665 ?
Co1 N5 C15 C16 -0.1(5) . . . . ?
Co1 N5 C14 C15 -179.9(3) . . . 2_665 ?
Co1 N1 C2 C1 179.7(3) . . . 2_565 ?
Co1 N1 C2 C3 -1.0(4) . . . . ?
Co1 N1 C1 C2 -179.7(3) . . . 2_565 ?
Co1 N2 N3 N4 170.1(3) . . . . ?
Co1 N2 C5 C6 -171.9(3) . . . . ?
Co1 N2 C5 C4 8.5(4) . . . . ?
Co1 N6 N7 N8 -176.1(3) . . . . ?
Co1 N6 C18 C19 176.1(3) . . . . ?
Co1 N6 C18 C17 -1.7(6) . . . . ?
N5 C15 C16 O2 -15.2(5) . . . . ?
N1 C2 C3 O1 9.3(4) . . . . ?
N2 C5 C6 N4 -0.2(4) . . . . ?
N2 C5 C4 O1 -19.3(5) . . . . ?
N6 C18 C19 N8 0.3(6) . . . . ?
N6 C18 C17 O2 6.0(7) . . . . ?
N3 N2 C5 C6 0.1(4) . . . . ?
N3 N2 C5 C4 -179.5(3) . . . . ?
N3 N4 C6 C5 0.2(4) . . . . ?
N3 N4 C7 C8 -94.5(5) . . . . ?
C2 N1 C1 C2 -0.3(6) . . . 2_565 ?
N7 N6 C18 C19 0.6(5) . . . . ?
N7 N6 C18 C17 -177.2(5) . . . . ?
N7 N8 C20 C21 106.7(5) . . . . ?
N7 N8 C19 C18 -1.1(6) . . . . ?
C5 N2 N3 N4 0.0(4) . . . . ?
C1 N1 C2 C1 0.3(6) . . . 2_565 ?
C1 N1 C2 C3 179.5(3) . . . . ?
C1 C2 C3 O1 -171.5(3) 2_565 . . . ?
C6 N4 N3 N2 -0.1(4) . . . . ?
C6 N4 C7 C8 85.4(5) . . . . ?
C6 C5 C4 O1 161.2(4) . . . . ?
C15 N5 C14 C15 -0.1(6) . . . 2_665 ?
C13 C28 C11 C10 0.9(7) . . . . ?
C13 C8 C7 N4 26.7(6) . . . . ?
C13 C8 C9 C10 1.5(6) . . . . ?
C3 O1 C4 C5 175.4(3) . . . . ?
C14 N5 C15 C14 0.1(6) . . . 2_665 ?
C14 N5 C15 C16 -179.9(3) . . . . ?
C14 C15 C16 O2 164.8(3) 2_665 . . . ?
C4 O1 C3 C2 -166.9(3) . . . . ?
C4 C5 C6 N4 179.3(4) . . . . ?
C28 C13 C8 C7 175.9(4) . . . . ?
C28 C13 C8 C9 -0.5(6) . . . . ?
C28 C11 C10 C9 0.1(6) . . . . ?
C16 O2 C17 C18 -177.2(4) . . . . ?
C8 C13 C28 C11 -0.7(7) . . . . ?
C8 C9 C10 C11 -1.3(6) . . . . ?
C7 N4 N3 N2 179.8(3) . . . . ?
C7 N4 C6 C5 -179.7(4) . . . . ?
C7 C8 C9 C10 -175.1(4) . . . . ?
C21 C22 C23 C24 -0.7(8) . . . . ?
C21 C26 C25 C24 0.4(7) . . . . ?
C9 C8 C7 N4 -156.8(4) . . . . ?
C20 N8 N7 N6 178.4(4) . . . . ?
C20 N8 C19 C18 -177.7(4) . . . . ?
C20 C21 C22 C23 -179.7(4) . . . . ?
C20 C21 C26 C25 179.8(4) . . . . ?
C18 N6 N7 N8 -1.3(5) . . . . ?
C22 C21 C20 N8 -76.2(5) . . . . ?
C22 C21 C26 C25 0.8(7) . . . . ?
C26 C21 C20 N8 104.8(5) . . . . ?
C26 C21 C22 C23 -0.7(7) . . . . ?
C19 N8 N7 N6 1.5(5) . . . . ?
C19 N8 C20 C21 -77.0(6) . . . . ?
C19 C18 C17 O2 -171.1(6) . . . . ?
C23 C24 C25 C26 -1.7(7) . . . . ?
C25 C24 C23 C22 1.9(8) . . . . ?
C17 O2 C16 C15 -166.0(5) . . . . ?
C17 C18 C19 N8 177.6(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 -0.155 0.500 143.6 32.3 '2 MeOH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Et2O into MeCN/MeOH solution'
####################################################################### 
# 
# 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_DT1_2B
_database_code_depnum_ccdc_archive 'CCDC 2301247'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2023-10-14 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_audit_creation_date             2023-10-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 Fe N8 O2, 2(Cl O4), 0.25(H2 O)'
_chemical_formula_sum            'C20 H30.50 Cl2 Fe N8 O10.25'
_chemical_formula_weight         673.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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                   10.0299(12)
_cell_length_b                   13.9025(17)
_cell_length_c                   19.959(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2783.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8740
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      75.36
_cell_measurement_theta_min      3.87
_shelx_estimated_absorpt_T_max   0.237
_shelx_estimated_absorpt_T_min   0.075
_exptl_absorpt_coefficient_mu    6.726
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_correction_T_min  0.3882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1692 before and 0.0987 after correction.
The Ratio of minimum to maximum transmission is 0.5149.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1394
_exptl_crystal_preparation       .
_exptl_crystal_recrystallization_method 'Et2O into MeCN/MeOH solution'
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29947
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.040
_diffrn_reflns_theta_min         3.875
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3967
_reflns_number_total             5268
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.061
_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)+(0.0905P)²+4.1951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1765
_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,H) groups
2. Others
 Fixed Sof: O1(0.25) H1A(0.25) H1B(0.25)
3.a Free rotating group:
 O1(H1A,H1B)
3.b Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C00U(H00C,H00D), C00V(H00E,H00F), C00X(H00G,H00H), C00Y(H00I,
 H00J), C00Z(H00K,H00L), C010(H01A,H01B), C011(H01C,H01D), C012(H01E,H01F),
 C015(H01M,H01N)
3.c Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00Q(H00Q), C00S(H00S), C00W(H00W)
3.d Idealised Me refined as rotating group:
 C013(H01G,H01H,H01I), C014(H01J,H01K,H01L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Fe01 Fe 0.25009(6) 0.81963(4) 0.49633(3) 0.0213(2) Uani 1 1 d . . . . .
Cl02 Cl -0.17704(11) 0.86319(8) 0.66365(5) 0.0318(3) Uani 1 1 d . . . . .
Cl03 Cl 0.67382(11) 0.89029(8) 0.32681(5) 0.0323(3) Uani 1 1 d . . . . .
O004 O 0.1709(3) 0.8356(2) 0.39674(13) 0.0276(7) Uani 1 1 d . . . . .
O005 O 0.3333(3) 0.8247(2) 0.59576(13) 0.0285(7) Uani 1 1 d . . . . .
O006 O -0.0405(3) 0.8845(2) 0.68081(15) 0.0345(7) Uani 1 1 d . . . . .
O007 O 0.5369(3) 0.9107(2) 0.30769(15) 0.0367(7) Uani 1 1 d . . . . .
O008 O 0.7560(3) 0.9725(2) 0.31004(15) 0.0381(8) Uani 1 1 d . . . . .
N009 N 0.0988(3) 0.9306(2) 0.49942(15) 0.0209(7) Uani 1 1 d . . . . .
N00A N 0.4010(3) 0.9310(2) 0.49787(15) 0.0226(7) Uani 1 1 d . . . . .
O00B O 0.7217(3) 0.8072(2) 0.29075(16) 0.0404(8) Uani 1 1 d . . . . .
O00C O -0.2603(3) 0.9424(2) 0.68479(15) 0.0394(8) Uani 1 1 d . . . . .
O00D O -0.2197(3) 0.7766(2) 0.69756(16) 0.0416(8) Uani 1 1 d . . . . .
O00E O -0.1884(4) 0.8504(3) 0.59227(15) 0.0444(9) Uani 1 1 d . . . . .
N00F N 0.3670(3) 0.7319(2) 0.43260(16) 0.0246(7) Uani 1 1 d . . . . .
N00G N 0.1377(3) 0.7243(2) 0.55656(16) 0.0259(7) Uani 1 1 d . . . . .
N00H N 0.4739(4) 0.6790(2) 0.44551(18) 0.0296(8) Uani 1 1 d . . . . .
N00I N 0.5218(4) 0.6528(3) 0.38614(18) 0.0303(8) Uani 1 1 d . . . . .
O00J O 0.6800(4) 0.8727(3) 0.39745(15) 0.0487(9) Uani 1 1 d . . . . .
N00K N -0.0137(4) 0.6383(3) 0.60005(18) 0.0342(9) Uani 1 1 d . . . . .
N00L N 0.0310(4) 0.6712(3) 0.54159(18) 0.0326(8) Uani 1 1 d . . . . .
C00M C 0.0226(4) 0.9466(3) 0.44530(19) 0.0229(8) Uani 1 1 d . . . . .
C00N C 0.4812(4) 0.9390(3) 0.55137(18) 0.0231(8) Uani 1 1 d . . . . .
C00O C -0.0759(4) 1.0160(3) 0.44619(19) 0.0237(8) Uani 1 1 d . . . . .
H00O H -0.128526 1.026062 0.407235 0.028 Uiso 1 1 calc R U . . .
C00P C 0.3489(4) 0.7388(3) 0.3650(2) 0.0252(9) Uani 1 1 d . . . . .
C00Q C 0.4201(4) 0.9916(3) 0.44640(19) 0.0246(9) Uani 1 1 d . . . . .
H00Q H 0.364901 0.986752 0.407858 0.030 Uiso 1 1 calc R U . . .
C00R C 0.1580(4) 0.7240(3) 0.6244(2) 0.0279(9) Uani 1 1 d . . . . .
C00S C 0.4483(4) 0.6877(3) 0.3348(2) 0.0288(9) Uani 1 1 d . . . . .
H00S H 0.462685 0.678644 0.288188 0.035 Uiso 1 1 calc R U . . .
C00T C 0.2693(4) 0.7814(3) 0.65270(19) 0.0271(9) Uani 1 1 d . . . . .
H00A H 0.235223 0.831248 0.683664 0.033 Uiso 1 1 calc R U . . .
H00B H 0.332393 0.739508 0.677334 0.033 Uiso 1 1 calc R U . . .
C00U C 0.0524(4) 0.8883(3) 0.38381(19) 0.0272(9) Uani 1 1 d . . . . .
H00C H -0.022277 0.843832 0.374126 0.033 Uiso 1 1 calc R U . . .
H00D H 0.064960 0.931095 0.344665 0.033 Uiso 1 1 calc R U . . .
C00V C 0.4561(4) 0.8724(3) 0.60922(19) 0.0258(9) Uani 1 1 d . . . . .
H00E H 0.529363 0.825051 0.613267 0.031 Uiso 1 1 calc R U . . .
H00F H 0.449990 0.909147 0.651584 0.031 Uiso 1 1 calc R U . . .
C00W C 0.0606(5) 0.6692(3) 0.6525(2) 0.0312(10) Uani 1 1 d . . . . .
H00W H 0.047613 0.655516 0.698631 0.037 Uiso 1 1 calc R U . . .
C00X C 0.2380(4) 0.7986(3) 0.33840(19) 0.0277(9) Uani 1 1 d . . . . .
H00G H 0.272910 0.851751 0.310453 0.033 Uiso 1 1 calc R U . . .
H00H H 0.176514 0.759143 0.310990 0.033 Uiso 1 1 calc R U . . .
C00Y C 0.6431(4) 0.5930(3) 0.3808(3) 0.0370(11) Uani 1 1 d . . . . .
H00I H 0.718488 0.627160 0.402270 0.044 Uiso 1 1 calc R U . . .
H00J H 0.665415 0.583748 0.332941 0.044 Uiso 1 1 calc R U . . .
C00Z C 0.6259(5) 0.4964(4) 0.4135(3) 0.0437(12) Uani 1 1 d . . . . .
H00K H 0.617344 0.505883 0.462486 0.052 Uiso 1 1 calc R U . . .
H00L H 0.707332 0.457831 0.405556 0.052 Uiso 1 1 calc R U . . .
C010 C -0.1371(5) 0.5797(3) 0.6019(2) 0.0373(11) Uani 1 1 d . . . . .
H01A H -0.153042 0.551262 0.557112 0.045 Uiso 1 1 calc R U . . .
H01B H -0.213890 0.621479 0.612927 0.045 Uiso 1 1 calc R U . . .
C011 C 0.5058(5) 0.4394(3) 0.3889(2) 0.0387(11) Uani 1 1 d . . . . .
H01C H 0.507858 0.375383 0.410661 0.046 Uiso 1 1 calc R U . . .
H01D H 0.424177 0.472504 0.404617 0.046 Uiso 1 1 calc R U . . .
C012 C -0.0193(5) 0.4254(4) 0.6351(3) 0.0446(12) Uani 1 1 d . . . . .
H01E H -0.057220 0.376571 0.604487 0.053 Uiso 1 1 calc R U . . .
H01F H 0.056550 0.456943 0.612164 0.053 Uiso 1 1 calc R U . . .
C013 C 0.4935(6) 0.4242(4) 0.3138(2) 0.0492(14) Uani 1 1 d . . . . .
H01G H 0.465236 0.484390 0.292503 0.074 Uiso 1 1 calc R U . . .
H01H H 0.427355 0.373985 0.304855 0.074 Uiso 1 1 calc R U . . .
H01I H 0.580058 0.404584 0.295572 0.074 Uiso 1 1 calc R U . . .
C014 C 0.0294(5) 0.3769(4) 0.6995(2) 0.0480(13) Uani 1 1 d . . . . .
H01J H 0.080963 0.319349 0.688130 0.072 Uiso 1 1 calc R U . . .
H01K H -0.047554 0.358628 0.726982 0.072 Uiso 1 1 calc R U . . .
H01L H 0.085768 0.421777 0.724639 0.072 Uiso 1 1 calc R U . . .
C015 C -0.1267(5) 0.5011(4) 0.6527(3) 0.0473(13) Uani 1 1 d . . . . .
H01M H -0.214185 0.468633 0.656568 0.057 Uiso 1 1 calc R U . . .
H01N H -0.105386 0.529761 0.696813 0.057 Uiso 1 1 calc R U . . .
O1 O -0.1583(14) 0.7413(9) 0.4460(6) 0.037(3) Uani 0.25 1 d G . P . .
H1A H -0.193306 0.798391 0.443222 0.056 Uiso 0.25 1 d G U P . .
H1B H -0.151039 0.730752 0.488823 0.056 Uiso 0.25 1 d G U P . .


_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
Fe01 O004 2.152(3) . ?
Fe01 O005 2.154(3) . ?
Fe01 N009 2.165(3) . ?
Fe01 N00A 2.165(3) . ?
Fe01 N00F 2.116(3) . ?
Fe01 N00G 2.115(3) . ?
Cl02 O006 1.443(3) . ?
Cl02 O00C 1.445(3) . ?
Cl02 O00D 1.446(3) . ?
Cl02 O00E 1.440(3) . ?
Cl03 O007 1.454(3) . ?
Cl03 O008 1.448(3) . ?
Cl03 O00B 1.443(3) . ?
Cl03 O00J 1.432(3) . ?
O004 C00U 1.420(5) . ?
O004 C00X 1.440(4) . ?
O005 C00T 1.438(4) . ?
O005 C00V 1.424(5) . ?
N009 C00M 1.342(5) . ?
N009 C00O 1.334(5) 3_576 ?
N00A C00N 1.341(5) . ?
N00A C00Q 1.343(5) . ?
N00F N00H 1.326(5) . ?
N00F C00P 1.364(5) . ?
N00G N00L 1.335(5) . ?
N00G C00R 1.369(5) . ?
N00H N00I 1.329(5) . ?
N00I C00S 1.352(6) . ?
N00I C00Y 1.477(5) . ?
N00K N00L 1.331(5) . ?
N00K C00W 1.354(6) . ?
N00K C010 1.482(5) . ?
C00M C00O 1.381(5) . ?
C00M C00U 1.501(5) . ?
C00N C00Q 1.383(6) 3_676 ?
C00N C00V 1.502(5) . ?
C00O H00O 0.9500 . ?
C00P C00S 1.365(6) . ?
C00P C00X 1.487(6) . ?
C00Q H00Q 0.9500 . ?
C00R C00T 1.484(6) . ?
C00R C00W 1.359(6) . ?
C00S H00S 0.9500 . ?
C00T H00A 0.9900 . ?
C00T H00B 0.9900 . ?
C00U H00C 0.9900 . ?
C00U H00D 0.9900 . ?
C00V H00E 0.9900 . ?
C00V H00F 0.9900 . ?
C00W H00W 0.9500 . ?
C00X H00G 0.9900 . ?
C00X H00H 0.9900 . ?
C00Y H00I 0.9900 . ?
C00Y H00J 0.9900 . ?
C00Y C00Z 1.503(6) . ?
C00Z H00K 0.9900 . ?
C00Z H00L 0.9900 . ?
C00Z C011 1.523(7) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C015 1.494(7) . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C011 C013 1.519(6) . ?
C012 H01E 0.9900 . ?
C012 H01F 0.9900 . ?
C012 C014 1.531(7) . ?
C012 C015 1.546(7) . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 H01J 0.9800 . ?
C014 H01K 0.9800 . ?
C014 H01L 0.9800 . ?
C015 H01M 0.9900 . ?
C015 H01N 0.9900 . ?
O1 H1A 0.8701 . ?
O1 H1B 0.8699 . ?

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
O004 Fe01 O005 172.12(12) . . ?
O004 Fe01 N009 72.18(11) . . ?
O004 Fe01 N00A 101.38(12) . . ?
O005 Fe01 N009 102.82(12) . . ?
O005 Fe01 N00A 72.10(11) . . ?
N00A Fe01 N009 88.87(13) . . ?
N00F Fe01 O004 73.08(11) . . ?
N00F Fe01 O005 110.98(12) . . ?
N00F Fe01 N009 144.68(12) . . ?
N00F Fe01 N00A 91.90(12) . . ?
N00G Fe01 O004 113.15(13) . . ?
N00G Fe01 O005 72.74(12) . . ?
N00G Fe01 N009 93.27(12) . . ?
N00G Fe01 N00A 144.35(13) . . ?
N00G Fe01 N00F 106.00(14) . . ?
O006 Cl02 O00C 108.8(2) . . ?
O006 Cl02 O00D 109.96(19) . . ?
O00C Cl02 O00D 109.1(2) . . ?
O00E Cl02 O006 109.6(2) . . ?
O00E Cl02 O00C 109.7(2) . . ?
O00E Cl02 O00D 109.7(2) . . ?
O008 Cl03 O007 108.8(2) . . ?
O00B Cl03 O007 109.84(19) . . ?
O00B Cl03 O008 109.09(19) . . ?
O00J Cl03 O007 109.4(2) . . ?
O00J Cl03 O008 109.8(2) . . ?
O00J Cl03 O00B 109.9(2) . . ?
C00U O004 Fe01 122.0(2) . . ?
C00U O004 C00X 115.4(3) . . ?
C00X O004 Fe01 122.5(2) . . ?
C00T O005 Fe01 122.8(2) . . ?
C00V O005 Fe01 121.6(2) . . ?
C00V O005 C00T 115.6(3) . . ?
C00M N009 Fe01 119.6(2) . . ?
C00O N009 Fe01 122.6(3) 3_576 . ?
C00O N009 C00M 117.7(3) 3_576 . ?
C00N N00A Fe01 119.4(3) . . ?
C00N N00A C00Q 118.1(3) . . ?
C00Q N00A Fe01 122.5(3) . . ?
N00H N00F Fe01 130.6(3) . . ?
N00H N00F C00P 109.8(3) . . ?
C00P N00F Fe01 118.7(3) . . ?
N00L N00G Fe01 130.3(3) . . ?
N00L N00G C00R 109.8(3) . . ?
C00R N00G Fe01 119.0(3) . . ?
N00F N00H N00I 105.7(3) . . ?
N00H N00I C00S 112.4(3) . . ?
N00H N00I C00Y 121.0(4) . . ?
C00S N00I C00Y 126.6(4) . . ?
N00L N00K C00W 112.5(4) . . ?
N00L N00K C010 119.4(4) . . ?
C00W N00K C010 127.9(4) . . ?
N00K N00L N00G 105.3(3) . . ?
N009 C00M C00O 120.8(3) . . ?
N009 C00M C00U 117.1(3) . . ?
C00O C00M C00U 122.0(4) . . ?
N00A C00N C00Q 120.9(3) . 3_676 ?
N00A C00N C00V 117.4(3) . . ?
C00Q C00N C00V 121.7(4) 3_676 . ?
N009 C00O C00M 121.4(4) 3_576 . ?
N009 C00O H00O 119.3 3_576 . ?
C00M C00O H00O 119.3 . . ?
N00F C00P C00S 107.7(4) . . ?
N00F C00P C00X 119.5(3) . . ?
C00S C00P C00X 132.8(4) . . ?
N00A C00Q C00N 121.0(4) . 3_676 ?
N00A C00Q H00Q 119.5 . . ?
C00N C00Q H00Q 119.5 3_676 . ?
N00G C00R C00T 119.1(3) . . ?
C00W C00R N00G 107.6(4) . . ?
C00W C00R C00T 133.3(4) . . ?
N00I C00S C00P 104.5(4) . . ?
N00I C00S H00S 127.8 . . ?
C00P C00S H00S 127.8 . . ?
O005 C00T C00R 105.1(3) . . ?
O005 C00T H00A 110.7 . . ?
O005 C00T H00B 110.7 . . ?
C00R C00T H00A 110.7 . . ?
C00R C00T H00B 110.7 . . ?
H00A C00T H00B 108.8 . . ?
O004 C00U C00M 107.2(3) . . ?
O004 C00U H00C 110.3 . . ?
O004 C00U H00D 110.3 . . ?
C00M C00U H00C 110.3 . . ?
C00M C00U H00D 110.3 . . ?
H00C C00U H00D 108.5 . . ?
O005 C00V C00N 106.7(3) . . ?
O005 C00V H00E 110.4 . . ?
O005 C00V H00F 110.4 . . ?
C00N C00V H00E 110.4 . . ?
C00N C00V H00F 110.4 . . ?
H00E C00V H00F 108.6 . . ?
N00K C00W C00R 104.8(4) . . ?
N00K C00W H00W 127.6 . . ?
C00R C00W H00W 127.6 . . ?
O004 C00X C00P 105.1(3) . . ?
O004 C00X H00G 110.7 . . ?
O004 C00X H00H 110.7 . . ?
C00P C00X H00G 110.7 . . ?
C00P C00X H00H 110.7 . . ?
H00G C00X H00H 108.8 . . ?
N00I C00Y H00I 109.2 . . ?
N00I C00Y H00J 109.2 . . ?
N00I C00Y C00Z 112.1(4) . . ?
H00I C00Y H00J 107.9 . . ?
C00Z C00Y H00I 109.2 . . ?
C00Z C00Y H00J 109.2 . . ?
C00Y C00Z H00K 108.6 . . ?
C00Y C00Z H00L 108.6 . . ?
C00Y C00Z C011 114.6(4) . . ?
H00K C00Z H00L 107.6 . . ?
C011 C00Z H00K 108.6 . . ?
C011 C00Z H00L 108.6 . . ?
N00K C010 H01A 109.4 . . ?
N00K C010 H01B 109.4 . . ?
N00K C010 C015 111.1(4) . . ?
H01A C010 H01B 108.0 . . ?
C015 C010 H01A 109.4 . . ?
C015 C010 H01B 109.4 . . ?
C00Z C011 H01C 108.0 . . ?
C00Z C011 H01D 108.0 . . ?
H01C C011 H01D 107.3 . . ?
C013 C011 C00Z 117.0(4) . . ?
C013 C011 H01C 108.0 . . ?
C013 C011 H01D 108.0 . . ?
H01E C012 H01F 108.3 . . ?
C014 C012 H01E 109.8 . . ?
C014 C012 H01F 109.8 . . ?
C014 C012 C015 109.3(4) . . ?
C015 C012 H01E 109.8 . . ?
C015 C012 H01F 109.8 . . ?
C011 C013 H01G 109.5 . . ?
C011 C013 H01H 109.5 . . ?
C011 C013 H01I 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C012 C014 H01J 109.5 . . ?
C012 C014 H01K 109.5 . . ?
C012 C014 H01L 109.5 . . ?
H01J C014 H01K 109.5 . . ?
H01J C014 H01L 109.5 . . ?
H01K C014 H01L 109.5 . . ?
C010 C015 C012 113.1(4) . . ?
C010 C015 H01M 109.0 . . ?
C010 C015 H01N 109.0 . . ?
C012 C015 H01M 109.0 . . ?
C012 C015 H01N 109.0 . . ?
H01M C015 H01N 107.8 . . ?
H1A O1 H1B 104.5 . . ?

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
Fe01 O004 C00U C00M 14.7(4) . . . . ?
Fe01 O004 C00X C00P 9.1(4) . . . . ?
Fe01 O005 C00T C00R 9.3(4) . . . . ?
Fe01 O005 C00V C00N 18.5(4) . . . . ?
Fe01 N009 C00M C00O 179.1(3) . . . . ?
Fe01 N009 C00M C00U -2.9(5) . . . . ?
Fe01 N00A C00N C00Q 179.0(3) . . . 3_676 ?
Fe01 N00A C00N C00V -3.1(5) . . . . ?
Fe01 N00A C00Q C00N -179.0(3) . . . 3_676 ?
Fe01 N00F N00H N00I -169.0(3) . . . . ?
Fe01 N00F C00P C00S 170.6(3) . . . . ?
Fe01 N00F C00P C00X -7.1(5) . . . . ?
Fe01 N00G N00L N00K -169.2(3) . . . . ?
Fe01 N00G C00R C00T -7.6(5) . . . . ?
Fe01 N00G C00R C00W 170.3(3) . . . . ?
N009 C00M C00O N009 -0.1(6) . . . 3_576 ?
N009 C00M C00U O004 -7.1(5) . . . . ?
N00A C00N C00V O005 -9.3(5) . . . . ?
N00F N00H N00I C00S 0.1(5) . . . . ?
N00F N00H N00I C00Y 179.4(4) . . . . ?
N00F C00P C00S N00I -0.2(4) . . . . ?
N00F C00P C00X O004 -1.1(5) . . . . ?
N00G C00R C00T O005 -0.9(5) . . . . ?
N00G C00R C00W N00K 0.3(5) . . . . ?
N00H N00F C00P C00S 0.3(5) . . . . ?
N00H N00F C00P C00X -177.3(3) . . . . ?
N00H N00I C00S C00P 0.1(5) . . . . ?
N00H N00I C00Y C00Z 61.6(6) . . . . ?
N00I C00Y C00Z C011 54.2(6) . . . . ?
N00K C010 C015 C012 -65.6(6) . . . . ?
N00L N00G C00R C00T -178.0(4) . . . . ?
N00L N00G C00R C00W -0.1(5) . . . . ?
N00L N00K C00W C00R -0.5(5) . . . . ?
N00L N00K C010 C015 142.6(4) . . . . ?
C00N N00A C00Q C00N -0.5(6) . . . 3_676 ?
C00O N009 C00M C00O 0.0(6) 3_576 . . . ?
C00O N009 C00M C00U 178.1(3) 3_576 . . . ?
C00O C00M C00U O004 170.9(4) . . . . ?
C00P N00F N00H N00I -0.3(4) . . . . ?
C00Q N00A C00N C00Q 0.5(6) . . . 3_676 ?
C00Q N00A C00N C00V 178.4(3) . . . . ?
C00Q C00N C00V O005 168.6(4) 3_676 . . . ?
C00R N00G N00L N00K -0.2(4) . . . . ?
C00S N00I C00Y C00Z -119.2(5) . . . . ?
C00S C00P C00X O004 -178.0(4) . . . . ?
C00T O005 C00V C00N -161.1(3) . . . . ?
C00T C00R C00W N00K 177.8(4) . . . . ?
C00U O004 C00X C00P -174.3(3) . . . . ?
C00U C00M C00O N009 -178.0(4) . . . 3_576 ?
C00V O005 C00T C00R -171.1(3) . . . . ?
C00W N00K N00L N00G 0.4(5) . . . . ?
C00W N00K C010 C015 -41.3(6) . . . . ?
C00W C00R C00T O005 -178.2(4) . . . . ?
C00X O004 C00U C00M -161.9(3) . . . . ?
C00X C00P C00S N00I 177.0(4) . . . . ?
C00Y N00I C00S C00P -179.2(4) . . . . ?
C00Y C00Z C011 C013 53.3(6) . . . . ?
C010 N00K N00L N00G 177.1(4) . . . . ?
C010 N00K C00W C00R -176.8(4) . . . . ?
C014 C012 C015 C010 154.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DT1_3A
_database_code_depnum_ccdc_archive 'CCDC 2301244'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2023-10-14 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_audit_creation_date             2023-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C24 H22 Mn N8 O2, 2(Cl O4), 0.5[CHCl3], 0.5[CH4O]'
_chemical_formula_sum            'C25 H24.50 Cl3.50 Mn N8 O10.50'
_chemical_formula_weight         784.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.7671(8)
_cell_length_b                   12.2209(10)
_cell_length_c                   13.5331(12)
_cell_angle_alpha                87.818(5)
_cell_angle_beta                 81.123(5)
_cell_angle_gamma                83.122(4)
_cell_volume                     1584.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      74.79
_cell_measurement_theta_min      3.31
_shelx_estimated_absorpt_T_max   0.877
_shelx_estimated_absorpt_T_min   0.319
_exptl_absorpt_coefficient_mu    6.726
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_correction_T_min  0.4334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1542 before and 0.1016 after correction.
The Ratio of minimum to maximum transmission is 0.5749.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22844
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.553
_diffrn_reflns_theta_max         66.553
_diffrn_reflns_theta_min         3.306
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4977
_reflns_number_total             5540
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.049
_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)+(0.0458P)²+3.5980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1273
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C15(H15A,H15B), C3(H3A,H3B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C13(H13), C18(H18), C6(H6), C23(H23), C20(H20), C24(H24), C8(H8),
 C12(H12), C22(H22), C21(H21), C10(H10), C9(H9), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Mn1 Mn 0.76452(5) 0.13457(4) 0.84463(4) 0.02430(17) Uani 1 1 d . . . . .
Cl1 Cl 0.30308(8) 0.28699(6) 1.05534(7) 0.0309(2) Uani 1 1 d . . . . .
Cl2 Cl 1.20583(8) -0.07335(7) 0.73083(7) 0.0342(2) Uani 1 1 d . . . . .
O2 O 0.8347(2) 0.26026(19) 0.93353(19) 0.0302(5) Uani 1 1 d . . . . .
O1 O 0.6624(2) 0.03460(19) 0.74757(17) 0.0277(5) Uani 1 1 d . . . . .
O4 O 0.3153(3) 0.2086(2) 0.9773(2) 0.0378(6) Uani 1 1 d . . . . .
O6 O 0.4283(3) 0.2768(2) 1.1006(2) 0.0399(6) Uani 1 1 d . . . . .
O10 O 1.2001(3) 0.0272(2) 0.7843(2) 0.0411(6) Uani 1 1 d . . . . .
N5 N 0.9139(3) 0.0513(2) 0.9366(2) 0.0243(6) Uani 1 1 d . . . . .
N1 N 0.6037(3) 0.0511(2) 0.9422(2) 0.0215(6) Uani 1 1 d . . . . .
O8 O 1.2658(3) -0.1633(2) 0.7881(2) 0.0463(7) Uani 1 1 d . . . . .
O7 O 1.0672(3) -0.0926(2) 0.7165(2) 0.0435(7) Uani 1 1 d . . . . .
N8 N 0.4647(3) 0.4110(2) 0.8141(2) 0.0310(7) Uani 1 1 d . . . . .
N6 N 0.6315(3) 0.2882(2) 0.8327(2) 0.0285(6) Uani 1 1 d . . . . .
O5 O 0.2789(3) 0.3968(2) 1.0158(2) 0.0485(7) Uani 1 1 d . . . . .
N2 N 0.8735(3) 0.1425(2) 0.6951(2) 0.0305(7) Uani 1 1 d . . . . .
O3 O 0.1846(3) 0.2679(3) 1.1294(2) 0.0495(8) Uani 1 1 d . . . . .
O9 O 1.2912(3) -0.0661(3) 0.6344(2) 0.0487(7) Uani 1 1 d . . . . .
N7 N 0.5167(3) 0.3069(2) 0.7919(2) 0.0327(7) Uani 1 1 d . . . . .
N3 N 0.9925(3) 0.1803(3) 0.6607(2) 0.0332(7) Uani 1 1 d . . . . .
N4 N 1.0150(3) 0.1630(3) 0.5617(2) 0.0348(7) Uani 1 1 d . . . . .
C1 C 0.5885(3) 0.0513(3) 1.0424(3) 0.0261(7) Uani 1 1 d . . . . .
H1 H 0.650125 0.087887 1.073895 0.031 Uiso 1 1 calc R U . . .
C13 C 0.9361(3) -0.0593(3) 0.9428(2) 0.0242(7) Uani 1 1 d . . . . .
H13 H 0.891687 -0.102392 0.903114 0.029 Uiso 1 1 calc R U . . .
C14 C 0.9766(3) 0.1110(3) 0.9936(2) 0.0237(7) Uani 1 1 d . . . . .
C2 C 0.5142(3) 0.0002(3) 0.8993(3) 0.0242(7) Uani 1 1 d . . . . .
C16 C 0.7771(3) 0.3740(3) 0.9343(3) 0.0293(8) Uani 1 1 d . . . . .
H16A H 0.846713 0.420839 0.900135 0.035 Uiso 1 1 calc R U . . .
H16B H 0.747648 0.399221 1.003841 0.035 Uiso 1 1 calc R U . . .
C18 C 0.5465(4) 0.4591(3) 0.8684(3) 0.0330(8) Uani 1 1 d . . . . .
H18 H 0.532048 0.531984 0.893122 0.040 Uiso 1 1 calc R U . . .
C15 C 0.9498(3) 0.2345(3) 0.9865(3) 0.0295(8) Uani 1 1 d . . . . .
H15A H 0.927749 0.265997 1.054209 0.035 Uiso 1 1 calc R U . . .
H15B H 1.033153 0.265368 0.950468 0.035 Uiso 1 1 calc R U . . .
C17 C 0.6534(3) 0.3797(3) 0.8795(3) 0.0283(7) Uani 1 1 d . . . . .
C19 C 0.3304(4) 0.4524(3) 0.7881(3) 0.0336(8) Uani 1 1 d . . . . .
C3 C 0.5272(3) 0.0033(3) 0.7874(3) 0.0311(8) Uani 1 1 d . . . . .
H3A H 0.516967 -0.070138 0.762833 0.037 Uiso 1 1 calc R U . . .
H3B H 0.453283 0.057317 0.765630 0.037 Uiso 1 1 calc R U . . .
C7 C 1.1417(4) 0.1932(3) 0.5035(3) 0.0364(9) Uani 1 1 d . . . . .
C5 C 0.8196(4) 0.1023(3) 0.6190(3) 0.0349(8) Uani 1 1 d . . . . .
C6 C 0.9094(4) 0.1159(3) 0.5325(3) 0.0395(9) Uani 1 1 d . . . . .
H6 H 0.899906 0.096569 0.466783 0.047 Uiso 1 1 calc R U . . .
C4 C 0.6814(4) 0.0579(4) 0.6420(3) 0.0377(9) Uani 1 1 d . . . . .
H4A H 0.605726 0.113108 0.624490 0.045 Uiso 1 1 calc R U . . .
H4B H 0.682020 -0.009922 0.604225 0.045 Uiso 1 1 calc R U . . .
C23 C 0.1092(4) 0.4167(3) 0.7505(3) 0.0436(10) Uani 1 1 d . . . . .
H23 H 0.047279 0.366313 0.737794 0.052 Uiso 1 1 calc R U . . .
C20 C 0.2924(4) 0.5654(3) 0.7825(3) 0.0373(9) Uani 1 1 d . . . . .
H20 H 0.355795 0.615904 0.791767 0.045 Uiso 1 1 calc R U . . .
C24 C 0.2405(4) 0.3774(3) 0.7725(3) 0.0372(9) Uani 1 1 d . . . . .
H24 H 0.268372 0.300347 0.776733 0.045 Uiso 1 1 calc R U . . .
C8 C 1.1452(5) 0.2189(4) 0.4032(3) 0.0487(11) Uani 1 1 d . . . . .
H8 H 1.064399 0.218573 0.372112 0.058 Uiso 1 1 calc R U . . .
C12 C 1.2583(4) 0.1918(4) 0.5499(3) 0.0445(10) Uani 1 1 d . . . . .
H12 H 1.254731 0.171912 0.618714 0.053 Uiso 1 1 calc R U . . .
C22 C 0.0678(4) 0.5292(3) 0.7470(3) 0.0433(10) Uani 1 1 d . . . . .
H22 H -0.023116 0.555830 0.733792 0.052 Uiso 1 1 calc R U . . .
C21 C 0.1593(4) 0.6023(3) 0.7628(3) 0.0436(10) Uani 1 1 d . . . . .
H21 H 0.130451 0.679272 0.760244 0.052 Uiso 1 1 calc R U . . .
C10 C 1.3867(5) 0.2453(4) 0.3936(4) 0.0527(11) Uani 1 1 d . . . . .
H10 H 1.471712 0.262709 0.355495 0.063 Uiso 1 1 calc R U . . .
C9 C 1.2695(5) 0.2453(4) 0.3487(3) 0.0574(12) Uani 1 1 d . . . . .
H9 H 1.273858 0.263570 0.279503 0.069 Uiso 1 1 calc R U . . .
C11 C 1.3801(5) 0.2198(4) 0.4942(4) 0.0543(12) Uani 1 1 d . . . . .
H11 H 1.460432 0.221629 0.525495 0.065 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
Mn1 O2 2.219(2) . ?
Mn1 O1 2.243(2) . ?
Mn1 N5 2.196(3) . ?
Mn1 N1 2.212(3) . ?
Mn1 N6 2.167(3) . ?
Mn1 N2 2.141(3) . ?
Cl1 O4 1.435(3) . ?
Cl1 O6 1.440(3) . ?
Cl1 O5 1.433(3) . ?
Cl1 O3 1.445(3) . ?
Cl2 O10 1.440(3) . ?
Cl2 O8 1.440(3) . ?
Cl2 O7 1.444(2) . ?
Cl2 O9 1.442(3) . ?
O2 C16 1.435(4) . ?
O2 C15 1.422(4) . ?
O1 C3 1.437(4) . ?
O1 C4 1.434(4) . ?
N5 C13 1.344(4) . ?
N5 C14 1.340(4) . ?
N1 C1 1.342(4) . ?
N1 C2 1.342(4) . ?
N8 N7 1.340(4) . ?
N8 C18 1.361(4) . ?
N8 C19 1.439(4) . ?
N6 N7 1.316(4) . ?
N6 C17 1.362(4) . ?
N2 N3 1.313(4) . ?
N2 C5 1.359(5) . ?
N3 N4 1.345(4) . ?
N4 C7 1.440(5) . ?
N4 C6 1.355(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(5) 2_657 ?
C13 H13 0.9500 . ?
C13 C14 1.387(5) 2_757 ?
C14 C15 1.503(5) . ?
C2 C3 1.500(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.505(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.360(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C19 C20 1.389(5) . ?
C19 C24 1.386(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C7 C8 1.377(6) . ?
C7 C12 1.382(6) . ?
C5 C6 1.367(5) . ?
C5 C4 1.498(5) . ?
C6 H6 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C24 1.387(5) . ?
C23 C22 1.387(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(5) . ?
C24 H24 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.386(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.379(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.381(6) . ?
C21 H21 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.377(7) . ?
C10 C11 1.378(7) . ?
C9 H9 0.9500 . ?
C11 H11 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
O2 Mn1 O1 168.72(9) . . ?
N5 Mn1 O2 71.47(9) . . ?
N5 Mn1 O1 119.61(9) . . ?
N5 Mn1 N1 86.47(10) . . ?
N1 Mn1 O2 108.42(10) . . ?
N1 Mn1 O1 71.95(9) . . ?
N6 Mn1 O2 71.44(9) . . ?
N6 Mn1 O1 97.28(10) . . ?
N6 Mn1 N5 141.26(10) . . ?
N6 Mn1 N1 94.87(10) . . ?
N2 Mn1 O2 108.18(10) . . ?
N2 Mn1 O1 71.86(10) . . ?
N2 Mn1 N5 106.65(11) . . ?
N2 Mn1 N1 143.37(10) . . ?
N2 Mn1 N6 95.13(11) . . ?
O4 Cl1 O6 110.67(15) . . ?
O4 Cl1 O3 108.68(16) . . ?
O6 Cl1 O3 110.22(18) . . ?
O5 Cl1 O4 110.14(17) . . ?
O5 Cl1 O6 109.06(17) . . ?
O5 Cl1 O3 108.02(19) . . ?
O10 Cl2 O7 110.13(16) . . ?
O10 Cl2 O9 110.10(18) . . ?
O8 Cl2 O10 108.71(17) . . ?
O8 Cl2 O7 109.69(17) . . ?
O8 Cl2 O9 109.24(19) . . ?
O9 Cl2 O7 108.95(17) . . ?
C16 O2 Mn1 122.97(19) . . ?
C15 O2 Mn1 121.36(19) . . ?
C15 O2 C16 115.4(2) . . ?
C3 O1 Mn1 117.63(19) . . ?
C4 O1 Mn1 118.1(2) . . ?
C4 O1 C3 114.2(3) . . ?
C13 N5 Mn1 121.1(2) . . ?
C14 N5 Mn1 119.7(2) . . ?
C14 N5 C13 118.9(3) . . ?
C1 N1 Mn1 123.2(2) . . ?
C1 N1 C2 118.2(3) . . ?
C2 N1 Mn1 118.6(2) . . ?
N7 N8 C18 111.6(3) . . ?
N7 N8 C19 118.8(3) . . ?
C18 N8 C19 129.3(3) . . ?
N7 N6 Mn1 128.7(2) . . ?
N7 N6 C17 110.4(3) . . ?
C17 N6 Mn1 120.5(2) . . ?
N3 N2 Mn1 130.3(2) . . ?
N3 N2 C5 110.1(3) . . ?
C5 N2 Mn1 119.6(2) . . ?
N6 N7 N8 105.7(3) . . ?
N2 N3 N4 106.0(3) . . ?
N3 N4 C7 118.8(3) . . ?
N3 N4 C6 111.5(3) . . ?
C6 N4 C7 129.7(3) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.6(3) . 2_657 ?
C2 C1 H1 119.2 2_657 . ?
N5 C13 H13 119.7 . . ?
N5 C13 C14 120.6(3) . 2_757 ?
C14 C13 H13 119.7 2_757 . ?
N5 C14 C13 120.4(3) . 2_757 ?
N5 C14 C15 118.3(3) . . ?
C13 C14 C15 121.2(3) 2_757 . ?
N1 C2 C1 120.2(3) . 2_657 ?
N1 C2 C3 118.4(3) . . ?
C1 C2 C3 121.4(3) 2_657 . ?
O2 C16 H16A 110.6 . . ?
O2 C16 H16B 110.6 . . ?
O2 C16 C17 105.8(3) . . ?
H16A C16 H16B 108.7 . . ?
C17 C16 H16A 110.6 . . ?
C17 C16 H16B 110.6 . . ?
N8 C18 H18 127.7 . . ?
C17 C18 N8 104.7(3) . . ?
C17 C18 H18 127.7 . . ?
O2 C15 C14 107.1(3) . . ?
O2 C15 H15A 110.3 . . ?
O2 C15 H15B 110.3 . . ?
C14 C15 H15A 110.3 . . ?
C14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
N6 C17 C16 118.7(3) . . ?
C18 C17 N6 107.6(3) . . ?
C18 C17 C16 133.6(3) . . ?
C20 C19 N8 119.7(3) . . ?
C24 C19 N8 118.5(3) . . ?
C24 C19 C20 121.8(3) . . ?
O1 C3 C2 108.1(3) . . ?
O1 C3 H3A 110.1 . . ?
O1 C3 H3B 110.1 . . ?
C2 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C8 C7 N4 119.7(4) . . ?
C8 C7 C12 121.8(4) . . ?
C12 C7 N4 118.4(3) . . ?
N2 C5 C6 107.9(3) . . ?
N2 C5 C4 118.6(3) . . ?
C6 C5 C4 133.5(3) . . ?
N4 C6 C5 104.5(3) . . ?
N4 C6 H6 127.8 . . ?
C5 C6 H6 127.8 . . ?
O1 C4 C5 105.4(3) . . ?
O1 C4 H4A 110.7 . . ?
O1 C4 H4B 110.7 . . ?
C5 C4 H4A 110.7 . . ?
C5 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 118.1(4) . . ?
C21 C20 H20 121.0 . . ?
C19 C24 C23 118.9(4) . . ?
C19 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C7 C8 H8 120.8 . . ?
C7 C8 C9 118.4(4) . . ?
C9 C8 H8 120.8 . . ?
C7 C12 H12 120.7 . . ?
C11 C12 C7 118.6(4) . . ?
C11 C12 H12 120.7 . . ?
C23 C22 H22 120.1 . . ?
C21 C22 C23 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O2 C16 C17 8.8(4) . . . . ?
Mn1 O2 C15 C14 -16.1(4) . . . . ?
Mn1 O1 C3 C2 -25.7(3) . . . . ?
Mn1 O1 C4 C5 28.2(4) . . . . ?
Mn1 N5 C13 C14 -175.5(2) . . . 2_757 ?
Mn1 N5 C14 C13 175.6(2) . . . 2_757 ?
Mn1 N5 C14 C15 -4.4(4) . . . . ?
Mn1 N1 C1 C2 179.0(2) . . . 2_657 ?
Mn1 N1 C2 C1 -179.1(2) . . . 2_657 ?
Mn1 N1 C2 C3 -0.4(4) . . . . ?
Mn1 N6 N7 N8 172.8(2) . . . . ?
Mn1 N6 C17 C16 3.8(4) . . . . ?
Mn1 N6 C17 C18 -173.4(2) . . . . ?
Mn1 N2 N3 N4 178.4(2) . . . . ?
Mn1 N2 C5 C6 -179.1(3) . . . . ?
Mn1 N2 C5 C4 2.6(5) . . . . ?
O2 C16 C17 N6 -7.6(4) . . . . ?
O2 C16 C17 C18 168.6(4) . . . . ?
N5 C14 C15 O2 12.7(4) . . . . ?
N1 C2 C3 O1 16.8(4) . . . . ?
N8 C18 C17 N6 -0.4(4) . . . . ?
N8 C18 C17 C16 -176.9(4) . . . . ?
N8 C19 C20 C21 -176.4(4) . . . . ?
N8 C19 C24 C23 178.0(4) . . . . ?
N2 N3 N4 C7 -178.0(3) . . . . ?
N2 N3 N4 C6 1.0(4) . . . . ?
N2 C5 C6 N4 0.7(4) . . . . ?
N2 C5 C4 O1 -19.7(5) . . . . ?
N7 N8 C18 C17 0.0(4) . . . . ?
N7 N8 C19 C20 -161.0(3) . . . . ?
N7 N8 C19 C24 21.0(5) . . . . ?
N7 N6 C17 C16 177.8(3) . . . . ?
N7 N6 C17 C18 0.7(4) . . . . ?
N3 N2 C5 C6 -0.1(4) . . . . ?
N3 N2 C5 C4 -178.3(3) . . . . ?
N3 N4 C7 C8 -154.0(4) . . . . ?
N3 N4 C7 C12 28.2(5) . . . . ?
N3 N4 C6 C5 -1.0(4) . . . . ?
N4 C7 C8 C9 -178.6(4) . . . . ?
N4 C7 C12 C11 179.5(4) . . . . ?
C1 N1 C2 C1 -0.9(5) . . . 2_657 ?
C1 N1 C2 C3 177.7(3) . . . . ?
C1 C2 C3 O1 -164.6(3) 2_657 . . . ?
C13 N5 C14 C13 0.4(5) . . . 2_757 ?
C13 N5 C14 C15 -179.5(3) . . . . ?
C13 C14 C15 O2 -167.3(3) 2_757 . . . ?
C14 N5 C13 C14 -0.4(5) . . . 2_757 ?
C2 N1 C1 C2 0.9(5) . . . 2_657 ?
C16 O2 C15 C14 169.4(3) . . . . ?
C18 N8 N7 N6 0.4(4) . . . . ?
C18 N8 C19 C20 26.1(6) . . . . ?
C18 N8 C19 C24 -151.9(4) . . . . ?
C15 O2 C16 C17 -176.8(3) . . . . ?
C17 N6 N7 N8 -0.7(4) . . . . ?
C19 N8 N7 N6 -173.7(3) . . . . ?
C19 N8 C18 C17 173.3(4) . . . . ?
C19 C20 C21 C22 -1.5(6) . . . . ?
C3 O1 C4 C5 172.9(3) . . . . ?
C7 N4 C6 C5 177.8(4) . . . . ?
C7 C8 C9 C10 0.3(7) . . . . ?
C7 C12 C11 C10 -2.1(7) . . . . ?
C5 N2 N3 N4 -0.5(4) . . . . ?
C6 N4 C7 C8 27.3(6) . . . . ?
C6 N4 C7 C12 -150.6(4) . . . . ?
C6 C5 C4 O1 162.6(4) . . . . ?
C4 O1 C3 C2 -170.6(3) . . . . ?
C4 C5 C6 N4 178.5(4) . . . . ?
C23 C22 C21 C20 -0.1(7) . . . . ?
C20 C19 C24 C23 0.1(6) . . . . ?
C24 C19 C20 C21 1.5(6) . . . . ?
C24 C23 C22 C21 1.7(7) . . . . ?
C8 C7 C12 C11 1.7(7) . . . . ?
C12 C7 C8 C9 -0.9(7) . . . . ?
C22 C23 C24 C19 -1.7(6) . . . . ?
C9 C10 C11 C12 1.6(8) . . . . ?
C11 C10 C9 C8 -0.7(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.607 0.500 0.500 231.1 80.1 '1 CHCl3,1 MeOH'
2 0.000 0.500 0.000 15.2 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Et2O into MeCN/MeOH solution'
