# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

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

data_Complex1
_database_code_depnum_ccdc_archive 'CCDC 1959743'
loop_
_audit_author_name
_audit_author_address
'Adailton Bortoluzzi'
;Universidade Federal de Santa Catarina
Brazil
;
_audit_update_record             
;
2019-10-16 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H20 Cl2 Fe N3 O2, C H4 O'
_chemical_formula_sum            'C22 H24 Cl2 Fe N3 O3'
_chemical_formula_weight         505.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3274(4)
_cell_length_b                   11.8379(6)
_cell_length_c                   13.4518(7)
_cell_angle_alpha                91.8450(10)
_cell_angle_beta                 90.5490(10)
_cell_angle_gamma                106.4160(10)
_cell_volume                     1118.46(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6111
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      30.01

_exptl_crystal_description       Plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             522
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.942
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   
;
Bruker APEX3, SAINT and SADABS, V8.37A; Bruker AXS Inc., 
Madison, Wisconsin, USA
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17917
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.515
_diffrn_reflns_theta_max         30.107
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6566
_reflns_number_gt                5054
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+0.6235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6566
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Fe1 Fe 0.45816(3) 0.74497(2) 0.18365(2) 0.01644(6) Uani 1 1 d . . . . .
Cl1 Cl 0.58665(6) 0.59482(4) 0.14691(3) 0.02730(10) Uani 1 1 d . . . . .
Cl2 Cl 0.69001(6) 0.89410(4) 0.11238(3) 0.02772(10) Uani 1 1 d . . . . .
O30 O 0.54557(16) 0.78496(10) 0.31940(8) 0.0197(2) Uani 1 1 d . . . . .
N22 N 0.20941(19) 0.62704(12) 0.25555(10) 0.0182(3) Uani 1 1 d . . . . .
N1 N 0.2595(2) 0.85687(12) 0.20290(10) 0.0186(3) Uani 1 1 d . . . . .
N12 N 0.2821(2) 0.71957(12) 0.04867(10) 0.0192(3) Uani 1 1 d . . . . .
O31 O 0.5673(2) 0.63155(15) 0.57966(12) 0.0457(4) Uani 1 1 d . . . . .
C32 C 0.4484(2) 0.81465(14) 0.39379(12) 0.0187(3) Uani 1 1 d . . . . .
C21 C 0.0668(2) 0.67375(15) 0.27826(12) 0.0202(3) Uani 1 1 d . . . . .
C33 C 0.4463(2) 0.76423(15) 0.48773(13) 0.0211(3) Uani 1 1 d . . . . .
C20 C 0.0656(2) 0.78550(16) 0.22980(13) 0.0224(3) Uani 1 1 d . . . . .
H20A H -0.015740 0.766114 0.168917 0.027 Uiso 1 1 calc R U . . .
H20B H 0.009317 0.832996 0.275621 0.027 Uiso 1 1 calc R U . . .
C34 C 0.3492(2) 0.79984(16) 0.56714(13) 0.0236(4) Uani 1 1 d . . . . .
H34 H 0.352175 0.766596 0.630270 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2059(2) 0.80733(15) 0.02797(13) 0.0215(3) Uani 1 1 d . . . . .
C31 C 0.3453(2) 0.89787(15) 0.38136(13) 0.0205(3) Uani 1 1 d . . . . .
C13 C 0.2450(3) 0.62411(16) -0.01355(13) 0.0239(4) Uani 1 1 d . . . . .
H13 H 0.299127 0.562245 0.000762 0.029 Uiso 1 1 calc R U . . .
C36 C 0.2500(3) 0.92936(16) 0.46161(13) 0.0245(4) Uani 1 1 d . . . . .
H36 H 0.181850 0.985734 0.452446 0.029 Uiso 1 1 calc R U . . .
C35 C 0.2501(3) 0.88150(16) 0.55569(13) 0.0238(4) Uani 1 1 d . . . . .
C10 C 0.2474(3) 0.90783(15) 0.10429(13) 0.0227(3) Uani 1 1 d . . . . .
H10A H 0.369072 0.966795 0.089815 0.027 Uiso 1 1 calc R U . . .
H10B H 0.144645 0.947015 0.103511 0.027 Uiso 1 1 calc R U . . .
C30 C 0.3417(3) 0.95054(15) 0.28118(13) 0.0225(3) Uani 1 1 d . . . . .
H30A H 0.264645 1.007029 0.284525 0.027 Uiso 1 1 calc R U . . .
H30B H 0.472828 0.994266 0.263293 0.027 Uiso 1 1 calc R U . . .
C23 C 0.2100(3) 0.52432(15) 0.29545(13) 0.0239(4) Uani 1 1 d . . . . .
H23 H 0.312270 0.492199 0.281012 0.029 Uiso 1 1 calc R U . . .
C26 C -0.0801(3) 0.61719(19) 0.33877(15) 0.0317(4) Uani 1 1 d . . . . .
H26 H -0.180229 0.651209 0.353225 0.038 Uiso 1 1 calc R U . . .
C37 C 0.5352(3) 0.67001(18) 0.50019(15) 0.0302(4) Uani 1 1 d . . . . .
H37 H 0.571263 0.635490 0.441593 0.036 Uiso 1 1 calc R U . . .
C24 C 0.0683(3) 0.46403(18) 0.35637(15) 0.0322(4) Uani 1 1 d . . . . .
H24 H 0.072348 0.391466 0.383130 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0917(3) 0.80246(17) -0.05533(14) 0.0292(4) Uani 1 1 d . . . . .
H16 H 0.040454 0.865772 -0.068824 0.035 Uiso 1 1 calc R U . . .
C14 C 0.1306(3) 0.61333(18) -0.09760(15) 0.0309(4) Uani 1 1 d . . . . .
H14 H 0.105506 0.544779 -0.140056 0.037 Uiso 1 1 calc R U . . .
C38 C 0.1425(3) 0.9185(2) 0.64051(15) 0.0342(5) Uani 1 1 d . . . . .
H38A H 0.005407 0.887086 0.627362 0.051 Uiso 1 1 calc R U . . .
H38B H 0.176624 1.004692 0.646328 0.051 Uiso 1 1 calc R U . . .
H38C H 0.175999 0.887595 0.702716 0.051 Uiso 1 1 calc R U . . .
C15 C 0.0532(3) 0.70358(18) -0.11897(15) 0.0337(4) Uani 1 1 d . . . . .
H15 H -0.025498 0.698101 -0.176500 0.040 Uiso 1 1 calc R U . . .
C25 C -0.0800(3) 0.5109(2) 0.37789(16) 0.0373(5) Uani 1 1 d . . . . .
H25 H -0.180360 0.470570 0.419063 0.045 Uiso 1 1 calc R U . . .
O1S O 0.7233(2) 0.77564(15) 0.75147(13) 0.0493(4) Uani 1 1 d . . . . .
H1S H 0.660408 0.735204 0.696358 0.059 Uiso 1 1 d R U . . .
C1S C 0.5951(4) 0.7500(2) 0.8303(2) 0.0529(7) Uani 1 1 d . . . . .
H1S1 H 0.658244 0.789075 0.891802 0.079 Uiso 1 1 calc R U . . .
H1S2 H 0.552722 0.664619 0.838441 0.079 Uiso 1 1 calc R U . . .
H1S3 H 0.484804 0.778431 0.815484 0.079 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
Fe1 O30 1.9285(11) . y
Fe1 N12 2.1798(14) . y
Fe1 N22 2.2112(14) . y
Fe1 N1 2.2395(14) . y
Fe1 Cl1 2.2778(5) . y
Fe1 Cl2 2.3166(5) . y
O30 C32 1.3285(19) . ?
N22 C23 1.346(2) . ?
N22 C21 1.346(2) . ?
N1 C10 1.487(2) . ?
N1 C20 1.488(2) . ?
N1 C30 1.496(2) . ?
N12 C13 1.346(2) . ?
N12 C11 1.346(2) . ?
O31 C37 1.222(2) . ?
C32 C33 1.413(2) . ?
C32 C31 1.414(2) . ?
C21 C26 1.384(2) . ?
C21 C20 1.496(2) . ?
C33 C34 1.407(2) . ?
C33 C37 1.455(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C34 C35 1.374(3) . ?
C34 H34 0.9500 . ?
C11 C16 1.382(3) . ?
C11 C10 1.508(2) . ?
C31 C36 1.388(2) . ?
C31 C30 1.506(2) . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C36 C35 1.403(3) . ?
C36 H36 0.9500 . ?
C35 C38 1.515(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C23 C24 1.376(3) . ?
C23 H23 0.9500 . ?
C26 C25 1.379(3) . ?
C26 H26 0.9500 . ?
C37 H37 0.9500 . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C16 C15 1.388(3) . ?
C16 H16 0.9500 . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C15 H15 0.9500 . ?
C25 H25 0.9500 . ?
O1S C1S 1.406(3) . ?
O1S H1S 0.9149 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 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
O30 Fe1 N12 161.13(5) . . y
O30 Fe1 N22 82.89(5) . . y
N12 Fe1 N22 86.92(5) . . y
O30 Fe1 N1 89.14(5) . . y
N12 Fe1 N1 73.02(5) . . y
N22 Fe1 N1 76.56(5) . . y
O30 Fe1 Cl1 101.11(4) . . y
N12 Fe1 Cl1 95.18(4) . . y
N22 Fe1 Cl1 92.74(4) . . y
N1 Fe1 Cl1 164.26(4) . . y
O30 Fe1 Cl2 96.25(4) . . y
N12 Fe1 Cl2 90.93(4) . . y
N22 Fe1 Cl2 169.66(4) . . y
N1 Fe1 Cl2 93.14(4) . . y
Cl1 Fe1 Cl2 97.526(19) . . y
C32 O30 Fe1 126.94(11) . . y
C23 N22 C21 118.52(15) . . ?
C23 N22 Fe1 123.79(12) . . ?
C21 N22 Fe1 116.15(11) . . ?
C10 N1 C20 108.55(13) . . ?
C10 N1 C30 111.66(13) . . ?
C20 N1 C30 110.93(13) . . ?
C10 N1 Fe1 105.66(10) . . ?
C20 N1 Fe1 111.61(10) . . ?
C30 N1 Fe1 108.35(10) . . ?
C13 N12 C11 118.86(15) . . ?
C13 N12 Fe1 125.08(12) . . ?
C11 N12 Fe1 116.07(11) . . ?
O30 C32 C33 120.78(15) . . ?
O30 C32 C31 120.97(15) . . ?
C33 C32 C31 118.24(15) . . ?
N22 C21 C26 121.65(17) . . ?
N22 C21 C20 117.36(14) . . ?
C26 C21 C20 120.86(16) . . ?
C34 C33 C32 120.29(16) . . ?
C34 C33 C37 120.07(16) . . ?
C32 C33 C37 119.53(16) . . ?
N1 C20 C21 112.57(14) . . ?
N1 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
N1 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C35 C34 C33 121.67(17) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
N12 C11 C16 121.96(16) . . ?
N12 C11 C10 115.11(15) . . ?
C16 C11 C10 122.87(16) . . ?
C36 C31 C32 119.37(16) . . ?
C36 C31 C30 121.51(16) . . ?
C32 C31 C30 119.12(15) . . ?
N12 C13 C14 122.03(17) . . ?
N12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C31 C36 C35 122.81(17) . . ?
C31 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C34 C35 C36 117.58(16) . . ?
C34 C35 C38 121.83(17) . . ?
C36 C35 C38 120.58(17) . . ?
N1 C10 C11 107.06(13) . . ?
N1 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
N1 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
N1 C30 C31 110.97(14) . . ?
N1 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
N1 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N22 C23 C24 122.54(18) . . ?
N22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C25 C26 C21 119.38(18) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
O31 C37 C33 125.50(18) . . ?
O31 C37 H37 117.3 . . ?
C33 C37 H37 117.3 . . ?
C23 C24 C25 118.81(18) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C11 C16 C15 118.94(18) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C15 C14 C13 119.06(18) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C14 C15 C16 119.16(18) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C26 C25 C24 119.07(18) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C1S O1S H1S 106.6 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 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
Fe1 O30 C32 C33 133.80(14) . . . . ?
Fe1 O30 C32 C31 -46.6(2) . . . . ?
C23 N22 C21 C26 -1.9(2) . . . . ?
Fe1 N22 C21 C26 -168.25(14) . . . . ?
C23 N22 C21 C20 -177.70(15) . . . . ?
Fe1 N22 C21 C20 15.93(19) . . . . ?
O30 C32 C33 C34 177.43(15) . . . . ?
C31 C32 C33 C34 -2.2(2) . . . . ?
O30 C32 C33 C37 -6.4(3) . . . . ?
C31 C32 C33 C37 173.97(16) . . . . ?
C10 N1 C20 C21 140.18(14) . . . . ?
C30 N1 C20 C21 -96.80(16) . . . . ?
Fe1 N1 C20 C21 24.13(17) . . . . ?
N22 C21 C20 N1 -27.1(2) . . . . ?
C26 C21 C20 N1 157.10(16) . . . . ?
C32 C33 C34 C35 1.7(3) . . . . ?
C37 C33 C34 C35 -174.47(17) . . . . ?
C13 N12 C11 C16 -0.3(3) . . . . ?
Fe1 N12 C11 C16 179.94(14) . . . . ?
C13 N12 C11 C10 177.15(15) . . . . ?
Fe1 N12 C11 C10 -2.60(19) . . . . ?
O30 C32 C31 C36 -178.08(15) . . . . ?
C33 C32 C31 C36 1.6(2) . . . . ?
O30 C32 C31 C30 1.8(2) . . . . ?
C33 C32 C31 C30 -178.57(15) . . . . ?
C11 N12 C13 C14 -0.3(3) . . . . ?
Fe1 N12 C13 C14 179.43(14) . . . . ?
C32 C31 C36 C35 -0.4(3) . . . . ?
C30 C31 C36 C35 179.76(16) . . . . ?
C33 C34 C35 C36 -0.5(3) . . . . ?
C33 C34 C35 C38 178.91(17) . . . . ?
C31 C36 C35 C34 -0.2(3) . . . . ?
C31 C36 C35 C38 -179.58(17) . . . . ?
C20 N1 C10 C11 -69.93(17) . . . . ?
C30 N1 C10 C11 167.48(14) . . . . ?
Fe1 N1 C10 C11 49.90(15) . . . . ?
N12 C11 C10 N1 -32.7(2) . . . . ?
C16 C11 C10 N1 144.75(17) . . . . ?
C10 N1 C30 C31 177.60(14) . . . . ?
C20 N1 C30 C31 56.38(18) . . . . ?
Fe1 N1 C30 C31 -66.45(15) . . . . ?
C36 C31 C30 N1 -120.80(17) . . . . ?
C32 C31 C30 N1 59.3(2) . . . . ?
C21 N22 C23 C24 1.7(3) . . . . ?
Fe1 N22 C23 C24 166.94(14) . . . . ?
N22 C21 C26 C25 0.8(3) . . . . ?
C20 C21 C26 C25 176.44(18) . . . . ?
C34 C33 C37 O31 -15.2(3) . . . . ?
C32 C33 C37 O31 168.6(2) . . . . ?
N22 C23 C24 C25 -0.4(3) . . . . ?
N12 C11 C16 C15 0.6(3) . . . . ?
C10 C11 C16 C15 -176.64(18) . . . . ?
N12 C13 C14 C15 0.6(3) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C11 C16 C15 C14 -0.3(3) . . . . ?
C21 C26 C25 C24 0.6(3) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1S H1S O31 0.91 1.95 2.855(3) 168 . yes

_refine_diff_density_max         0.379
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.066


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
####################################################################### 
# 
# 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_Complex2
_database_code_depnum_ccdc_archive 'CCDC 1959744'
loop_
_audit_author_name
_audit_author_address
'Adailton Bortoluzzi'
;Universidade Federal de Santa Catarina
Brazil
;
_audit_update_record             
;
2019-10-16 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C21 H20 Cl Cu N3 O2, H2 O 
;
_chemical_formula_sum            'C21 H22 Cl Cu N3 O3'
_chemical_formula_weight         463.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   8.2885(3)
_cell_length_b                   12.7238(5)
_cell_length_c                   19.7297(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.9800(10)
_cell_angle_gamma                90
_cell_volume                     2042.63(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8483
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      29.33

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.228
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6553
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   
;
Bruker APEX3, SAINT and SADABS, V8.37A; Bruker AXS Inc., 
Madison, Wisconsin, USA
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29948
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.915
_diffrn_reflns_theta_max         30.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6013
_reflns_number_gt                4841
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+1.2244P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6013
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.61291(3) 0.84273(2) 0.53582(2) 0.02302(6) Uani 1 1 d . . . . .
Cl1 Cl 0.85495(6) 0.92581(4) 0.57802(3) 0.03342(11) Uani 1 1 d . . . . .
O10 O 0.71976(14) 0.69198(10) 0.52767(6) 0.0244(3) Uani 1 1 d . . . . .
N1 N 0.37830(17) 0.78657(12) 0.49832(7) 0.0233(3) Uani 1 1 d . . . . .
C10 C 0.3804(2) 0.66902(14) 0.50339(9) 0.0230(3) Uani 1 1 d . . . . .
H10A H 0.424044 0.648270 0.551764 0.028 Uiso 1 1 calc R U . . .
H10B H 0.266457 0.642274 0.490763 0.028 Uiso 1 1 calc R U . . .
C11 C 0.48307(19) 0.61953(13) 0.45728(8) 0.0199(3) Uani 1 1 d . . . . .
C12 C 0.65635(19) 0.63672(12) 0.47384(8) 0.0195(3) Uani 1 1 d . . . . .
C13 C 0.75017(19) 0.59236(13) 0.42773(9) 0.0218(3) Uani 1 1 d . . . . .
C14 C 0.6753(2) 0.53052(14) 0.37125(9) 0.0243(3) Uani 1 1 d . . . . .
H14 H 0.741534 0.500885 0.341823 0.029 Uiso 1 1 calc R U . . .
C15 C 0.5087(2) 0.51183(14) 0.35750(9) 0.0240(3) Uani 1 1 d . . . . .
C16 C 0.4143(2) 0.55822(13) 0.40165(9) 0.0226(3) Uani 1 1 d . . . . .
H16 H 0.298918 0.546872 0.392800 0.027 Uiso 1 1 calc R U . . .
C17 C 0.9234(2) 0.61562(17) 0.43814(10) 0.0315(4) Uani 1 1 d . . . . .
H17 H 0.967590 0.659308 0.476212 0.038 Uiso 1 1 calc R U . . .
O11 O 1.01858(16) 0.58405(14) 0.40226(8) 0.0416(4) Uani 1 1 d . . . . .
C18 C 0.4283(2) 0.44247(17) 0.29835(11) 0.0385(5) Uani 1 1 d . . . . .
H18A H 0.394525 0.485409 0.256839 0.058 Uiso 1 1 calc R U . . .
H18B H 0.331706 0.408182 0.310358 0.058 Uiso 1 1 calc R U . . .
H18C H 0.506755 0.388892 0.289539 0.058 Uiso 1 1 calc R U . . .
C20 C 0.3254(2) 0.82144(16) 0.42559(9) 0.0316(4) Uani 1 1 d . . . . .
H20A H 0.260098 0.886811 0.424366 0.038 Uiso 1 1 calc R U . . .
H20B H 0.254608 0.766864 0.399253 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4715(3) 0.84083(15) 0.39255(9) 0.0311(4) Uani 1 1 d . . . . .
N22 N 0.6110(2) 0.86961(12) 0.43509(8) 0.0299(3) Uani 1 1 d . . . . .
C23 C 0.7454(3) 0.89228(17) 0.40859(11) 0.0398(5) Uani 1 1 d . . . . .
H23 H 0.844526 0.910823 0.438978 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7426(4) 0.8892(2) 0.33858(13) 0.0538(7) Uani 1 1 d . . . . .
H24 H 0.838013 0.906968 0.320962 0.065 Uiso 1 1 calc R U . . .
C25 C 0.6004(4) 0.8603(2) 0.29435(12) 0.0570(7) Uani 1 1 d . . . . .
H25 H 0.596481 0.857616 0.245944 0.068 Uiso 1 1 calc R U . . .
C26 C 0.4631(3) 0.83505(18) 0.32155(11) 0.0456(6) Uani 1 1 d . . . . .
H26 H 0.364173 0.813994 0.291995 0.055 Uiso 1 1 calc R U . . .
C30 C 0.2708(2) 0.82891(17) 0.54430(10) 0.0319(4) Uani 1 1 d . . . . .
H30A H 0.172619 0.783676 0.541605 0.038 Uiso 1 1 calc R U . . .
H30B H 0.233528 0.900545 0.529169 0.038 Uiso 1 1 calc R U . . .
C31 C 0.3648(2) 0.83223(14) 0.61737(9) 0.0273(4) Uani 1 1 d . . . . .
N32 N 0.52801(19) 0.84661(13) 0.62423(8) 0.0273(3) Uani 1 1 d . . . . .
C33 C 0.6189(3) 0.85640(16) 0.68815(10) 0.0332(4) Uani 1 1 d . . . . .
H33 H 0.734325 0.865488 0.693269 0.040 Uiso 1 1 calc R U . . .
C34 C 0.5500(3) 0.85367(17) 0.74637(10) 0.0387(5) Uani 1 1 d . . . . .
H34 H 0.616560 0.862320 0.790861 0.046 Uiso 1 1 calc R U . . .
C35 C 0.3825(3) 0.83814(17) 0.73905(11) 0.0399(5) Uani 1 1 d . . . . .
H35 H 0.332746 0.835348 0.778585 0.048 Uiso 1 1 calc R U . . .
C36 C 0.2882(3) 0.82673(17) 0.67384(11) 0.0361(4) Uani 1 1 d . . . . .
H36 H 0.173102 0.815340 0.667796 0.043 Uiso 1 1 calc R U . . .
O1W O 0.9858(2) 0.64266(15) 0.62737(10) 0.0694(6) Uani 1 1 d . . . . .
H1WB H 0.996568 0.576399 0.619826 0.083 Uiso 1 1 d R U . . .
H1WA H 0.901468 0.657799 0.600826 0.083 Uiso 1 1 d 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
Cu1 N32 2.0018(15) . y
Cu1 N22 2.0138(15) . y
Cu1 N1 2.0716(15) . y
Cu1 O10 2.1315(12) . y
Cu1 Cl1 2.2801(5) . y
O10 C12 1.299(2) . ?
N1 C20 1.486(2) . ?
N1 C30 1.488(2) . ?
N1 C10 1.499(2) . ?
C10 C11 1.498(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.378(2) . ?
C11 C12 1.428(2) . ?
C12 C13 1.421(2) . ?
C13 C14 1.408(2) . ?
C13 C17 1.442(2) . ?
C14 C15 1.376(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(2) . ?
C15 C18 1.513(2) . ?
C16 H16 0.9500 . ?
C17 O11 1.223(2) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21 1.501(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N22 1.344(3) . ?
C21 C26 1.391(3) . ?
N22 C23 1.349(3) . ?
C23 C24 1.378(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C30 C31 1.503(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N32 1.346(2) . ?
C31 C36 1.385(3) . ?
N32 C33 1.346(2) . ?
C33 C34 1.377(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O1W H1WB 0.8637 . ?
O1W H1WA 0.8126 . ?

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
N32 Cu1 N22 156.59(7) . . y
N32 Cu1 N1 81.83(6) . . y
N22 Cu1 N1 82.85(6) . . y
N32 Cu1 O10 107.94(6) . . y
N22 Cu1 O10 90.21(6) . . y
N1 Cu1 O10 92.17(5) . . y
N32 Cu1 Cl1 95.81(5) . . y
N22 Cu1 Cl1 97.05(5) . . y
N1 Cu1 Cl1 172.35(4) . . y
O10 Cu1 Cl1 95.48(3) . . y
C12 O10 Cu1 116.09(10) . . y
C20 N1 C30 112.31(14) . . ?
C20 N1 C10 111.09(14) . . ?
C30 N1 C10 108.74(14) . . ?
C20 N1 Cu1 109.04(11) . . ?
C30 N1 Cu1 106.72(11) . . ?
C10 N1 Cu1 108.79(10) . . ?
C11 C10 N1 112.32(14) . . ?
C11 C10 H10A 109.1 . . ?
N1 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
N1 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C16 C11 C12 120.94(15) . . ?
C16 C11 C10 121.67(14) . . ?
C12 C11 C10 117.38(14) . . ?
O10 C12 C13 123.57(14) . . ?
O10 C12 C11 120.19(15) . . ?
C13 C12 C11 116.22(14) . . ?
C14 C13 C12 121.05(15) . . ?
C14 C13 C17 120.29(16) . . ?
C12 C13 C17 118.60(16) . . ?
C15 C14 C13 121.82(16) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 117.44(15) . . ?
C14 C15 C18 122.05(16) . . ?
C16 C15 C18 120.49(16) . . ?
C11 C16 C15 122.43(15) . . ?
C11 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
O11 C17 C13 125.76(18) . . ?
O11 C17 H17 117.1 . . ?
C13 C17 H17 117.1 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C20 C21 110.74(15) . . ?
N1 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
N22 C21 C26 121.0(2) . . ?
N22 C21 C20 116.29(16) . . ?
C26 C21 C20 122.6(2) . . ?
C21 N22 C23 119.48(18) . . ?
C21 N22 Cu1 114.48(13) . . ?
C23 N22 Cu1 124.53(15) . . ?
N22 C23 C24 121.7(2) . . ?
N22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 118.9(2) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C21 119.4(2) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
N1 C30 C31 109.49(14) . . ?
N1 C30 H30A 109.8 . . ?
C31 C30 H30A 109.8 . . ?
N1 C30 H30B 109.8 . . ?
C31 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
N32 C31 C36 122.12(17) . . ?
N32 C31 C30 115.31(16) . . ?
C36 C31 C30 122.47(17) . . ?
C33 N32 C31 118.62(16) . . ?
C33 N32 Cu1 126.29(13) . . ?
C31 N32 Cu1 114.99(12) . . ?
N32 C33 C34 122.17(19) . . ?
N32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 118.95(19) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 119.45(19) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C31 118.67(19) . . ?
C35 C36 H36 120.7 . . ?
C31 C36 H36 120.7 . . ?
H1WB O1W H1WA 103.0 . . ?

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
C20 N1 C10 C11 54.58(18) . . . . ?
C30 N1 C10 C11 178.67(13) . . . . ?
Cu1 N1 C10 C11 -65.46(15) . . . . ?
N1 C10 C11 C16 -113.54(18) . . . . ?
N1 C10 C11 C12 67.54(19) . . . . ?
Cu1 O10 C12 C13 126.80(14) . . . . ?
Cu1 O10 C12 C11 -51.77(18) . . . . ?
C16 C11 C12 O10 -177.86(15) . . . . ?
C10 C11 C12 O10 1.1(2) . . . . ?
C16 C11 C12 C13 3.5(2) . . . . ?
C10 C11 C12 C13 -177.60(14) . . . . ?
O10 C12 C13 C14 178.15(16) . . . . ?
C11 C12 C13 C14 -3.2(2) . . . . ?
O10 C12 C13 C17 -4.5(3) . . . . ?
C11 C12 C13 C17 174.14(16) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C17 C13 C14 C15 -176.19(17) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C13 C14 C15 C18 -177.88(18) . . . . ?
C12 C11 C16 C15 -1.6(3) . . . . ?
C10 C11 C16 C15 179.48(16) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C18 C15 C16 C11 178.15(17) . . . . ?
C14 C13 C17 O11 -1.8(3) . . . . ?
C12 C13 C17 O11 -179.2(2) . . . . ?
C30 N1 C20 C21 143.66(16) . . . . ?
C10 N1 C20 C21 -94.30(18) . . . . ?
Cu1 N1 C20 C21 25.59(17) . . . . ?
N1 C20 C21 N22 -28.2(2) . . . . ?
N1 C20 C21 C26 155.10(18) . . . . ?
C26 C21 N22 C23 -0.6(3) . . . . ?
C20 C21 N22 C23 -177.44(17) . . . . ?
C26 C21 N22 Cu1 -167.25(15) . . . . ?
C20 C21 N22 Cu1 15.9(2) . . . . ?
C21 N22 C23 C24 1.6(3) . . . . ?
Cu1 N22 C23 C24 166.81(17) . . . . ?
N22 C23 C24 C25 -1.4(4) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C24 C25 C26 C21 0.8(4) . . . . ?
N22 C21 C26 C25 -0.6(3) . . . . ?
C20 C21 C26 C25 176.0(2) . . . . ?
C20 N1 C30 C31 -155.69(16) . . . . ?
C10 N1 C30 C31 80.95(18) . . . . ?
Cu1 N1 C30 C31 -36.26(18) . . . . ?
N1 C30 C31 N32 29.9(2) . . . . ?
N1 C30 C31 C36 -153.56(18) . . . . ?
C36 C31 N32 C33 -0.3(3) . . . . ?
C30 C31 N32 C33 176.27(17) . . . . ?
C36 C31 N32 Cu1 176.24(15) . . . . ?
C30 C31 N32 Cu1 -7.2(2) . . . . ?
C31 N32 C33 C34 -0.9(3) . . . . ?
Cu1 N32 C33 C34 -177.08(16) . . . . ?
N32 C33 C34 C35 1.4(3) . . . . ?
C33 C34 C35 C36 -0.6(3) . . . . ?
C34 C35 C36 C31 -0.6(3) . . . . ?
N32 C31 C36 C35 1.1(3) . . . . ?
C30 C31 C36 C35 -175.26(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA O10 0.81 1.93 2.7336(19) 172 . yes
O1W H1WB O11 0.86 2.09 2.942(3) 171 3_766 yes

_refine_diff_density_max         0.443
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.062


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
