# Supplementary Information (SI) for Dalton Transactions.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2371863'
loop_
_audit_author_name
_audit_author_address
'Claudia Graiff'
;University of Parma
Italy
;
_audit_update_record             
;
2024-07-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H42 Cu N4 O2'
_chemical_formula_weight         674.31

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'
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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.9603(2)
_cell_length_b                   10.4001(2)
_cell_length_c                   14.9309(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.830(2)
_cell_angle_gamma                90
_cell_volume                     1681.78(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      6
_cell_measurement_theta_max      18

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             710
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.691
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4762
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'Bruker APEX II SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       'phi & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73871
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.880
_diffrn_reflns_theta_max         25.677
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6396
_reflns_number_gt                6227
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       'APEX-3 (2015)'
_computing_cell_refinement       'APEX-3 (2015)'
_computing_data_reduction        'SAINT (2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury CSD 3.10.1'
_computing_publication_material  ?
_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)+(0.0343P)²+0.4720P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2828 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6396
_refine_ls_number_parameters     430
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0666
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.034
_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
C1 C 0.8654(3) 0.3825(3) 0.61374(18) 0.0232(6) Uani 1 1 d . . . . .
C2 C 1.0026(3) 0.2171(3) 0.6171(2) 0.0294(7) Uani 1 1 d . . . . .
H00O H 1.053949 0.153069 0.596958 0.035 Uiso 1 1 calc R U . . .
C3 C 0.9903(3) 0.2438(3) 0.7029(2) 0.0281(6) Uani 1 1 d . . . . .
H00H H 1.031118 0.201486 0.755538 0.034 Uiso 1 1 calc R U . . .
C4 C 0.9092(3) 0.2931(3) 0.46454(18) 0.0309(7) Uani 1 1 d . . . . .
H00E H 0.843705 0.354088 0.438879 0.037 Uiso 1 1 calc R U . . .
H00F H 0.881177 0.205361 0.445572 0.037 Uiso 1 1 calc R U . . .
C5 C 1.0255(3) 0.3231(3) 0.4262(2) 0.0347(8) Uani 1 1 d . . . . .
C6 C 1.1046(4) 0.4179(4) 0.4632(3) 0.0515(10) Uani 1 1 d . . . . .
H00Y H 1.089459 0.461255 0.516426 0.062 Uiso 1 1 calc R U . . .
C7 C 1.2077(5) 0.4510(5) 0.4230(4) 0.0718(14) Uani 1 1 d . . . . .
H01J H 1.261715 0.517326 0.448538 0.086 Uiso 1 1 calc R U . . .
C8 C 1.2305(4) 0.3880(6) 0.3473(3) 0.0694(15) Uani 1 1 d . . . . .
H015 H 1.299493 0.411575 0.319334 0.083 Uiso 1 1 calc R U . . .
C9 C 1.1533(4) 0.2896(6) 0.3111(3) 0.0648(15) Uani 1 1 d . . . . .
H010 H 1.170327 0.244341 0.259116 0.078 Uiso 1 1 calc R U . . .
C10 C 1.0510(4) 0.2571(4) 0.3505(2) 0.0502(11) Uani 1 1 d . . . . .
H00X H 0.998275 0.189352 0.325667 0.060 Uiso 1 1 calc R U . . .
C11 C 0.8673(3) 0.3975(3) 0.78035(18) 0.0229(6) Uani 1 1 d . . . . .
C12 C 0.7515(3) 0.4579(3) 0.77204(19) 0.0259(6) Uani 1 1 d . . . . .
C13 C 0.7143(3) 0.4969(4) 0.85432(19) 0.0324(8) Uani 1 1 d . . . . .
H00T H 0.635829 0.536532 0.852603 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7874(3) 0.4796(3) 0.9367(2) 0.0352(8) Uani 1 1 d . . . . .
H012 H 0.757965 0.508208 0.989937 0.042 Uiso 1 1 calc R U . . .
C15 C 0.9032(3) 0.4215(3) 0.94501(18) 0.0279(6) Uani 1 1 d . . . . .
C16 C 0.9410(3) 0.3815(3) 0.86449(18) 0.0259(6) Uani 1 1 d . . . . .
H00K H 1.019597 0.341928 0.866996 0.031 Uiso 1 1 calc R U . . .
C17 C 0.9799(3) 0.3953(3) 1.03861(19) 0.0320(7) Uani 1 1 d . . . . .
C18 C 1.1109(3) 0.3516(4) 1.0316(2) 0.0416(8) Uani 1 1 d . . . . .
H01G H 1.107845 0.269833 0.998649 0.062 Uiso 1 1 calc R U . . .
H01H H 1.157424 0.340186 1.092515 0.062 Uiso 1 1 calc R U . . .
H01I H 1.151531 0.416681 0.998949 0.062 Uiso 1 1 calc R U . . .
C19 C 0.9144(3) 0.2893(4) 1.0850(2) 0.0424(8) Uani 1 1 d . . . . .
H00G H 0.830939 0.317989 1.091383 0.064 Uiso 1 1 calc R U . . .
H00J H 0.961106 0.271555 1.145127 0.064 Uiso 1 1 calc R U . . .
H00L H 0.909267 0.210968 1.048219 0.064 Uiso 1 1 calc R U . . .
C20 C 0.9885(3) 0.5161(5) 1.09810(18) 0.0415(7) Uani 1 1 d . . . . .
H00M H 1.033474 0.583298 1.070757 0.062 Uiso 1 1 calc R U . . .
H00N H 1.032287 0.495511 1.158648 0.062 Uiso 1 1 calc R U . . .
H00P H 0.905152 0.546637 1.102903 0.062 Uiso 1 1 calc R U . . .
C21 C 0.5888(3) 0.6320(3) 0.54354(18) 0.0230(6) Uani 1 1 d . . . . .
C22 C 0.4556(3) 0.7597(3) 0.4497(2) 0.0329(7) Uani 1 1 d . . . . .
H00U H 0.413807 0.799157 0.396276 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4375(3) 0.7818(3) 0.5355(2) 0.0333(7) Uani 1 1 d . . . . .
H00I H 0.379485 0.839977 0.554196 0.040 Uiso 1 1 calc R U . . .
C24 C 0.5173(3) 0.7020(3) 0.68910(19) 0.0280(6) Uani 1 1 d . . . . .
H00A H 0.505711 0.790530 0.710659 0.034 Uiso 1 1 calc R U . . .
H00B H 0.598224 0.670613 0.719891 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4164(3) 0.6169(3) 0.7151(2) 0.0278(6) Uani 1 1 d . . . . .
C26 C 0.3814(3) 0.5048(4) 0.6690(2) 0.0475(9) Uani 1 1 d . . . . .
H00W H 0.417200 0.482959 0.616916 0.057 Uiso 1 1 calc R U . . .
C27 C 0.2945(4) 0.4234(4) 0.6976(3) 0.0620(12) Uani 1 1 d . . . . .
H019 H 0.271223 0.346408 0.665157 0.074 Uiso 1 1 calc R U . . .
C28 C 0.2429(4) 0.4541(5) 0.7719(3) 0.0598(12) Uani 1 1 d . . . . .
H018 H 0.183211 0.398781 0.791558 0.072 Uiso 1 1 calc R U . . .
C29 C 0.2774(4) 0.5656(4) 0.8187(3) 0.0582(12) Uani 1 1 d . . . . .
H017 H 0.242183 0.586447 0.871117 0.070 Uiso 1 1 calc R U . . .
C30 C 0.3630(4) 0.6475(4) 0.7900(2) 0.0444(9) Uani 1 1 d . . . . .
H016 H 0.384959 0.725082 0.822032 0.053 Uiso 1 1 calc R U . . .
C31 C 0.5911(3) 0.6143(3) 0.37761(18) 0.0226(6) Uani 1 1 d . . . . .
C32 C 0.7115(3) 0.5629(3) 0.38592(18) 0.0228(6) Uani 1 1 d . . . . .
C33 C 0.7479(2) 0.5199(4) 0.30468(16) 0.0261(5) Uani 1 1 d . . . . .
H00S H 0.827463 0.482899 0.306694 0.031 Uiso 1 1 calc R U . . .
C34 C 0.6722(3) 0.5296(4) 0.22230(17) 0.0284(6) Uani 1 1 d . . . . .
H00C H 0.702639 0.502838 0.169043 0.034 Uiso 1 1 calc R U . . .
C35 C 0.5513(3) 0.5781(3) 0.21475(19) 0.0266(6) Uani 1 1 d . . . . .
C36 C 0.5139(3) 0.6192(3) 0.29460(19) 0.0262(6) Uani 1 1 d . . . . .
H00D H 0.432636 0.651967 0.292504 0.031 Uiso 1 1 calc R U . . .
C37 C 0.4694(3) 0.5892(3) 0.1219(2) 0.0341(7) Uani 1 1 d . . . . .
C38 C 0.4646(4) 0.4605(4) 0.0726(3) 0.0513(10) Uani 1 1 d . . . . .
H01D H 0.548222 0.435369 0.064038 0.077 Uiso 1 1 calc R U . . .
H01E H 0.412440 0.468552 0.013338 0.077 Uiso 1 1 calc R U . . .
H01F H 0.430044 0.394889 0.108554 0.077 Uiso 1 1 calc R U . . .
C39 C 0.5249(4) 0.6910(4) 0.0666(3) 0.0577(11) Uani 1 1 d . . . . .
H01K H 0.524539 0.774495 0.096980 0.086 Uiso 1 1 calc R U . . .
H01L H 0.475839 0.696701 0.006029 0.086 Uiso 1 1 calc R U . . .
H01M H 0.609990 0.667272 0.061132 0.086 Uiso 1 1 calc R U . . .
C40 C 0.3373(3) 0.6288(4) 0.1306(2) 0.0482(9) Uani 1 1 d . . . . .
H01A H 0.300567 0.564163 0.166109 0.072 Uiso 1 1 calc R U . . .
H01B H 0.288208 0.635285 0.070093 0.072 Uiso 1 1 calc R U . . .
H01C H 0.338405 0.712311 0.161094 0.072 Uiso 1 1 calc R U . . .
Cu Cu 0.73337(3) 0.51477(3) 0.57987(2) 0.02076(9) Uani 1 1 d . . . . .
N1 N 0.9070(2) 0.3445(2) 0.70106(15) 0.0228(5) Uani 1 1 d . . . . .
N2 N 0.9258(2) 0.3010(2) 0.56390(15) 0.0255(5) Uani 1 1 d . . . . .
N3 N 0.5484(2) 0.6666(2) 0.45538(16) 0.0240(5) Uani 1 1 d . . . . .
N4 N 0.5184(2) 0.7050(2) 0.59097(16) 0.0248(5) Uani 1 1 d . . . . .
O1 O 0.67814(18) 0.4751(2) 0.69453(13) 0.0290(5) Uani 1 1 d . . . . .
O2 O 0.78723(17) 0.55309(19) 0.46366(12) 0.0247(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.364(4) . ?
C1 N1 1.371(4) . ?
C1 Cu 2.005(3) . ?
C2 C3 1.338(4) . ?
C2 N2 1.377(4) . ?
C2 H00O 0.9500 . ?
C3 N1 1.387(4) . ?
C3 H00H 0.9500 . ?
C4 N2 1.469(3) . ?
C4 C5 1.508(5) . ?
C4 H00E 0.9900 . ?
C4 H00F 0.9900 . ?
C5 C6 1.372(6) . ?
C5 C10 1.387(5) . ?
C6 C7 1.402(6) . ?
C6 H00Y 0.9500 . ?
C7 C8 1.363(7) . ?
C7 H01J 0.9500 . ?
C8 C9 1.384(7) . ?
C8 H015 0.9500 . ?
C9 C10 1.385(6) . ?
C9 H010 0.9500 . ?
C10 H00X 0.9500 . ?
C11 C16 1.395(4) . ?
C11 C12 1.404(4) . ?
C11 N1 1.433(3) . ?
C12 O1 1.316(3) . ?
C12 C13 1.412(4) . ?
C13 C14 1.373(4) . ?
C13 H00T 0.9500 . ?
C14 C15 1.394(5) . ?
C14 H012 0.9500 . ?
C15 C16 1.394(4) . ?
C15 C17 1.541(4) . ?
C16 H00K 0.9500 . ?
C17 C18 1.524(5) . ?
C17 C20 1.533(5) . ?
C17 C19 1.537(5) . ?
C18 H01G 0.9800 . ?
C18 H01H 0.9800 . ?
C18 H01I 0.9800 . ?
C19 H00G 0.9800 . ?
C19 H00J 0.9800 . ?
C19 H00L 0.9800 . ?
C20 H00M 0.9800 . ?
C20 H00N 0.9800 . ?
C20 H00P 0.9800 . ?
C21 N4 1.357(4) . ?
C21 N3 1.371(4) . ?
C21 Cu 2.007(3) . ?
C22 C23 1.345(4) . ?
C22 N3 1.398(4) . ?
C22 H00U 0.9500 . ?
C23 N4 1.374(4) . ?
C23 H00I 0.9500 . ?
C24 N4 1.468(3) . ?
C24 C25 1.512(4) . ?
C24 H00A 0.9900 . ?
C24 H00B 0.9900 . ?
C25 C30 1.377(4) . ?
C25 C26 1.378(5) . ?
C26 C27 1.390(5) . ?
C26 H00W 0.9500 . ?
C27 C28 1.360(6) . ?
C27 H019 0.9500 . ?
C28 C29 1.376(6) . ?
C28 H018 0.9500 . ?
C29 C30 1.383(5) . ?
C29 H017 0.9500 . ?
C30 H016 0.9500 . ?
C31 C36 1.390(4) . ?
C31 C32 1.412(4) . ?
C31 N3 1.424(4) . ?
C32 O2 1.323(3) . ?
C32 C33 1.406(4) . ?
C33 C34 1.377(4) . ?
C33 H00S 0.9500 . ?
C34 C35 1.406(4) . ?
C34 H00C 0.9500 . ?
C35 C36 1.386(4) . ?
C35 C37 1.536(4) . ?
C36 H00D 0.9500 . ?
C37 C38 1.525(5) . ?
C37 C39 1.527(5) . ?
C37 C40 1.530(5) . ?
C38 H01D 0.9800 . ?
C38 H01E 0.9800 . ?
C38 H01F 0.9800 . ?
C39 H01K 0.9800 . ?
C39 H01L 0.9800 . ?
C39 H01M 0.9800 . ?
C40 H01A 0.9800 . ?
C40 H01B 0.9800 . ?
C40 H01C 0.9800 . ?
Cu O1 1.9455(19) . ?
Cu O2 1.9577(18) . ?

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
N2 C1 N1 102.8(2) . . ?
N2 C1 Cu 132.9(2) . . ?
N1 C1 Cu 124.0(2) . . ?
C3 C2 N2 106.2(3) . . ?
C3 C2 H00O 126.9 . . ?
N2 C2 H00O 126.9 . . ?
C2 C3 N1 107.5(3) . . ?
C2 C3 H00H 126.3 . . ?
N1 C3 H00H 126.3 . . ?
N2 C4 C5 113.0(3) . . ?
N2 C4 H00E 109.0 . . ?
C5 C4 H00E 109.0 . . ?
N2 C4 H00F 109.0 . . ?
C5 C4 H00F 109.0 . . ?
H00E C4 H00F 107.8 . . ?
C6 C5 C10 119.3(4) . . ?
C6 C5 C4 121.0(3) . . ?
C10 C5 C4 119.7(4) . . ?
C5 C6 C7 120.3(4) . . ?
C5 C6 H00Y 119.8 . . ?
C7 C6 H00Y 119.8 . . ?
C8 C7 C6 120.0(5) . . ?
C8 C7 H01J 120.0 . . ?
C6 C7 H01J 120.0 . . ?
C7 C8 C9 120.0(4) . . ?
C7 C8 H015 120.0 . . ?
C9 C8 H015 120.0 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H010 120.0 . . ?
C10 C9 H010 120.0 . . ?
C9 C10 C5 120.2(4) . . ?
C9 C10 H00X 119.9 . . ?
C5 C10 H00X 119.9 . . ?
C16 C11 C12 121.6(3) . . ?
C16 C11 N1 119.4(2) . . ?
C12 C11 N1 118.9(2) . . ?
O1 C12 C11 124.1(3) . . ?
O1 C12 C13 120.4(3) . . ?
C11 C12 C13 115.4(3) . . ?
C14 C13 C12 122.3(3) . . ?
C14 C13 H00T 118.8 . . ?
C12 C13 H00T 118.8 . . ?
C13 C14 C15 122.3(3) . . ?
C13 C14 H012 118.8 . . ?
C15 C14 H012 118.8 . . ?
C14 C15 C16 116.1(3) . . ?
C14 C15 C17 121.4(3) . . ?
C16 C15 C17 122.4(3) . . ?
C15 C16 C11 122.2(3) . . ?
C15 C16 H00K 118.9 . . ?
C11 C16 H00K 118.9 . . ?
C18 C17 C20 108.0(3) . . ?
C18 C17 C19 109.1(3) . . ?
C20 C17 C19 108.5(3) . . ?
C18 C17 C15 112.3(3) . . ?
C20 C17 C15 110.9(3) . . ?
C19 C17 C15 108.0(3) . . ?
C17 C18 H01G 109.5 . . ?
C17 C18 H01H 109.5 . . ?
H01G C18 H01H 109.5 . . ?
C17 C18 H01I 109.5 . . ?
H01G C18 H01I 109.5 . . ?
H01H C18 H01I 109.5 . . ?
C17 C19 H00G 109.5 . . ?
C17 C19 H00J 109.5 . . ?
H00G C19 H00J 109.5 . . ?
C17 C19 H00L 109.5 . . ?
H00G C19 H00L 109.5 . . ?
H00J C19 H00L 109.5 . . ?
C17 C20 H00M 109.5 . . ?
C17 C20 H00N 109.5 . . ?
H00M C20 H00N 109.5 . . ?
C17 C20 H00P 109.5 . . ?
H00M C20 H00P 109.5 . . ?
H00N C20 H00P 109.5 . . ?
N4 C21 N3 103.2(2) . . ?
N4 C21 Cu 133.4(2) . . ?
N3 C21 Cu 123.0(2) . . ?
C23 C22 N3 105.9(3) . . ?
C23 C22 H00U 127.1 . . ?
N3 C22 H00U 127.1 . . ?
C22 C23 N4 107.4(3) . . ?
C22 C23 H00I 126.3 . . ?
N4 C23 H00I 126.3 . . ?
N4 C24 C25 112.8(2) . . ?
N4 C24 H00A 109.0 . . ?
C25 C24 H00A 109.0 . . ?
N4 C24 H00B 109.0 . . ?
C25 C24 H00B 109.0 . . ?
H00A C24 H00B 107.8 . . ?
C30 C25 C26 118.8(3) . . ?
C30 C25 C24 119.4(3) . . ?
C26 C25 C24 121.7(3) . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H00W 119.6 . . ?
C27 C26 H00W 119.6 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H019 120.0 . . ?
C26 C27 H019 120.0 . . ?
C27 C28 C29 119.7(4) . . ?
C27 C28 H018 120.2 . . ?
C29 C28 H018 120.2 . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H017 119.7 . . ?
C30 C29 H017 119.7 . . ?
C25 C30 C29 120.1(3) . . ?
C25 C30 H016 119.9 . . ?
C29 C30 H016 119.9 . . ?
C36 C31 C32 121.6(3) . . ?
C36 C31 N3 118.8(3) . . ?
C32 C31 N3 119.5(2) . . ?
O2 C32 C33 120.6(3) . . ?
O2 C32 C31 123.9(3) . . ?
C33 C32 C31 115.4(2) . . ?
C34 C33 C32 122.4(3) . . ?
C34 C33 H00S 118.8 . . ?
C32 C33 H00S 118.8 . . ?
C33 C34 C35 121.9(3) . . ?
C33 C34 H00C 119.0 . . ?
C35 C34 H00C 119.0 . . ?
C36 C35 C34 116.2(3) . . ?
C36 C35 C37 123.0(3) . . ?
C34 C35 C37 120.8(3) . . ?
C35 C36 C31 122.4(3) . . ?
C35 C36 H00D 118.8 . . ?
C31 C36 H00D 118.8 . . ?
C38 C37 C39 109.5(3) . . ?
C38 C37 C40 108.3(3) . . ?
C39 C37 C40 108.7(3) . . ?
C38 C37 C35 110.0(3) . . ?
C39 C37 C35 108.3(3) . . ?
C40 C37 C35 112.0(3) . . ?
C37 C38 H01D 109.5 . . ?
C37 C38 H01E 109.5 . . ?
H01D C38 H01E 109.5 . . ?
C37 C38 H01F 109.5 . . ?
H01D C38 H01F 109.5 . . ?
H01E C38 H01F 109.5 . . ?
C37 C39 H01K 109.5 . . ?
C37 C39 H01L 109.5 . . ?
H01K C39 H01L 109.5 . . ?
C37 C39 H01M 109.5 . . ?
H01K C39 H01M 109.5 . . ?
H01L C39 H01M 109.5 . . ?
C37 C40 H01A 109.5 . . ?
C37 C40 H01B 109.5 . . ?
H01A C40 H01B 109.5 . . ?
C37 C40 H01C 109.5 . . ?
H01A C40 H01C 109.5 . . ?
H01B C40 H01C 109.5 . . ?
O1 Cu O2 179.22(9) . . ?
O1 Cu C1 86.72(10) . . ?
O2 Cu C1 93.39(9) . . ?
O1 Cu C21 91.56(10) . . ?
O2 Cu C21 88.26(9) . . ?
C1 Cu C21 174.07(12) . . ?
C1 N1 C3 111.0(2) . . ?
C1 N1 C11 125.2(2) . . ?
C3 N1 C11 123.8(2) . . ?
C1 N2 C2 112.6(2) . . ?
C1 N2 C4 126.2(2) . . ?
C2 N2 C4 121.2(2) . . ?
C21 N3 C22 111.4(2) . . ?
C21 N3 C31 125.8(2) . . ?
C22 N3 C31 122.8(2) . . ?
C21 N4 C23 112.1(2) . . ?
C21 N4 C24 127.0(2) . . ?
C23 N4 C24 120.7(2) . . ?
C12 O1 Cu 124.89(18) . . ?
C32 O2 Cu 124.00(17) . . ?

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
N2 C2 C3 N1 -0.6(4) . . . . ?
N2 C4 C5 C6 -38.1(4) . . . . ?
N2 C4 C5 C10 144.1(3) . . . . ?
C10 C5 C6 C7 2.4(6) . . . . ?
C4 C5 C6 C7 -175.4(4) . . . . ?
C5 C6 C7 C8 -0.7(7) . . . . ?
C6 C7 C8 C9 -1.2(7) . . . . ?
C7 C8 C9 C10 1.5(7) . . . . ?
C8 C9 C10 C5 0.2(6) . . . . ?
C6 C5 C10 C9 -2.1(5) . . . . ?
C4 C5 C10 C9 175.7(3) . . . . ?
C16 C11 C12 O1 -179.8(3) . . . . ?
N1 C11 C12 O1 -3.6(4) . . . . ?
C16 C11 C12 C13 -1.8(4) . . . . ?
N1 C11 C12 C13 174.3(3) . . . . ?
O1 C12 C13 C14 179.4(3) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C13 C14 C15 C17 -176.0(3) . . . . ?
C14 C15 C16 C11 -0.4(5) . . . . ?
C17 C15 C16 C11 175.4(3) . . . . ?
C12 C11 C16 C15 1.4(5) . . . . ?
N1 C11 C16 C15 -174.7(3) . . . . ?
C14 C15 C17 C18 -170.7(3) . . . . ?
C16 C15 C17 C18 13.6(4) . . . . ?
C14 C15 C17 C20 -49.8(4) . . . . ?
C16 C15 C17 C20 134.6(3) . . . . ?
C14 C15 C17 C19 68.9(4) . . . . ?
C16 C15 C17 C19 -106.7(3) . . . . ?
N3 C22 C23 N4 0.6(4) . . . . ?
N4 C24 C25 C30 -148.6(3) . . . . ?
N4 C24 C25 C26 35.3(4) . . . . ?
C30 C25 C26 C27 -0.5(6) . . . . ?
C24 C25 C26 C27 175.6(4) . . . . ?
C25 C26 C27 C28 0.0(7) . . . . ?
C26 C27 C28 C29 -0.2(8) . . . . ?
C27 C28 C29 C30 0.8(7) . . . . ?
C26 C25 C30 C29 1.1(6) . . . . ?
C24 C25 C30 C29 -175.1(4) . . . . ?
C28 C29 C30 C25 -1.3(7) . . . . ?
C36 C31 C32 O2 -178.2(3) . . . . ?
N3 C31 C32 O2 3.8(4) . . . . ?
C36 C31 C32 C33 1.2(4) . . . . ?
N3 C31 C32 C33 -176.7(3) . . . . ?
O2 C32 C33 C34 -179.3(3) . . . . ?
C31 C32 C33 C34 1.2(5) . . . . ?
C32 C33 C34 C35 -2.9(6) . . . . ?
C33 C34 C35 C36 1.9(5) . . . . ?
C33 C34 C35 C37 179.4(3) . . . . ?
C34 C35 C36 C31 0.5(4) . . . . ?
C37 C35 C36 C31 -176.9(3) . . . . ?
C32 C31 C36 C35 -2.1(5) . . . . ?
N3 C31 C36 C35 175.8(3) . . . . ?
C36 C35 C37 C38 -130.1(3) . . . . ?
C34 C35 C37 C38 52.7(4) . . . . ?
C36 C35 C37 C39 110.2(4) . . . . ?
C34 C35 C37 C39 -67.0(4) . . . . ?
C36 C35 C37 C40 -9.5(4) . . . . ?
C34 C35 C37 C40 173.2(3) . . . . ?
N2 C1 N1 C3 0.3(3) . . . . ?
Cu C1 N1 C3 174.6(2) . . . . ?
N2 C1 N1 C11 -177.5(3) . . . . ?
Cu C1 N1 C11 -3.2(4) . . . . ?
C2 C3 N1 C1 0.2(4) . . . . ?
C2 C3 N1 C11 178.0(3) . . . . ?
C16 C11 N1 C1 -160.1(3) . . . . ?
C12 C11 N1 C1 23.6(4) . . . . ?
C16 C11 N1 C3 22.3(4) . . . . ?
C12 C11 N1 C3 -153.9(3) . . . . ?
N1 C1 N2 C2 -0.7(3) . . . . ?
Cu C1 N2 C2 -174.2(2) . . . . ?
N1 C1 N2 C4 175.6(3) . . . . ?
Cu C1 N2 C4 2.1(5) . . . . ?
C3 C2 N2 C1 0.8(4) . . . . ?
C3 C2 N2 C4 -175.7(3) . . . . ?
C5 C4 N2 C1 118.7(3) . . . . ?
C5 C4 N2 C2 -65.3(4) . . . . ?
N4 C21 N3 C22 0.5(3) . . . . ?
Cu C21 N3 C22 -173.4(2) . . . . ?
N4 C21 N3 C31 -178.2(3) . . . . ?
Cu C21 N3 C31 7.9(4) . . . . ?
C23 C22 N3 C21 -0.7(4) . . . . ?
C23 C22 N3 C31 178.0(3) . . . . ?
C36 C31 N3 C21 155.5(3) . . . . ?
C32 C31 N3 C21 -26.5(4) . . . . ?
C36 C31 N3 C22 -23.0(4) . . . . ?
C32 C31 N3 C22 155.0(3) . . . . ?
N3 C21 N4 C23 -0.1(3) . . . . ?
Cu C21 N4 C23 172.9(2) . . . . ?
N3 C21 N4 C24 176.2(3) . . . . ?
Cu C21 N4 C24 -10.9(5) . . . . ?
C22 C23 N4 C21 -0.4(4) . . . . ?
C22 C23 N4 C24 -176.9(3) . . . . ?
C25 C24 N4 C21 -95.5(3) . . . . ?
C25 C24 N4 C23 80.4(4) . . . . ?
C11 C12 O1 Cu -36.3(4) . . . . ?
C13 C12 O1 Cu 145.9(3) . . . . ?
C33 C32 O2 Cu -144.2(3) . . . . ?
C31 C32 O2 Cu 35.2(4) . . . . ?

_refine_diff_density_max         0.178
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.037



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2371864'
loop_
_audit_author_name
_audit_author_address
'Claudia Graiff'
;University of Parma
Italy
;
_audit_update_record             
;
2024-07-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H24 Br Cu N2 O'
_chemical_formula_weight         463.87

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'
Br Br -0.6763 1.2805 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   15.9866(3)
_cell_length_b                   12.9150(3)
_cell_length_c                   10.0896(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.323(2)
_cell_angle_gamma                90
_cell_volume                     2082.61(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    9999
_cell_measurement_theta_min      9
_cell_measurement_theta_max      16

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.807
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5853
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'Bruker APEX II SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       'phi & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27598
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         6.172
_diffrn_reflns_theta_max         72.121
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             4015
_reflns_number_gt                3833
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.969
_reflns_Friedel_fraction_max     0.966
_reflns_Friedel_fraction_full    0.978

_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       'APEX-3 (2015)'
_computing_cell_refinement       'APEX-3 (2015)'
_computing_data_reduction        'SAINT (2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury CSD 3.10.1'
_computing_publication_material  ?
_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)+(0.0907P)²+0.9490P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1799 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4015
_refine_ls_number_parameters     239
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
Br01 Br 0.28875(3) 0.47468(6) 0.26917(4) 0.0738(2) Uani 1 1 d . . . . .
Cu02 Cu 0.38645(5) 0.48558(6) 0.42955(8) 0.0559(2) Uani 1 1 d . . . . .
O003 O 0.6521(3) 0.6860(4) 0.5250(5) 0.0672(10) Uani 1 1 d . . . . .
N004 N 0.5179(3) 0.5729(3) 0.6022(4) 0.0480(8) Uani 1 1 d . . . . .
N005 N 0.4964(3) 0.4148(3) 0.6470(4) 0.0509(9) Uani 1 1 d . . . . .
C006 C 0.5068(3) 0.6753(4) 0.5517(5) 0.0481(9) Uani 1 1 d . . . . .
C007 C 0.4272(3) 0.7162(4) 0.5426(5) 0.0515(10) Uani 1 1 d . . . . .
H007 H 0.3820 0.6757 0.5671 0.062 Uiso 1 1 calc R U . . .
C008 C 0.5760(3) 0.7337(4) 0.5158(5) 0.0525(10) Uani 1 1 d . . . . .
C009 C 0.4605(4) 0.3088(4) 0.6459(6) 0.0610(12) Uani 1 1 d . . . . .
H00A H 0.4016 0.3129 0.6215 0.073 Uiso 1 1 calc R U . . .
H00B H 0.4650 0.2802 0.7346 0.073 Uiso 1 1 calc R U . . .
C00A C 0.5876(5) 0.1092(5) 0.3779(8) 0.0714(16) Uani 1 1 d . . . . .
H00C H 0.6168 0.0684 0.3188 0.086 Uiso 1 1 calc R U . . .
C00B C 0.5717(4) 0.5465(5) 0.7067(6) 0.0589(12) Uani 1 1 d . . . . .
H00D H 0.6102 0.5897 0.7495 0.071 Uiso 1 1 calc R U . . .
C00C C 0.4130(4) 0.8168(4) 0.4976(5) 0.0573(11) Uani 1 1 d . . . . .
C00D C 0.5576(4) 0.4469(5) 0.7337(6) 0.0607(12) Uani 1 1 d . . . . .
H00E H 0.5843 0.4072 0.7989 0.073 Uiso 1 1 calc R U . . .
C00E C 0.5030(3) 0.2371(4) 0.5517(5) 0.0522(10) Uani 1 1 d . . . . .
C00F C 0.4757(4) 0.2274(5) 0.4230(6) 0.0643(13) Uani 1 1 d . . . . .
H00F H 0.4290 0.2643 0.3931 0.077 Uiso 1 1 calc R U . . .
C00G C 0.6136(4) 0.1167(5) 0.5057(8) 0.0747(16) Uani 1 1 d . . . . .
H00G H 0.6598 0.0786 0.5350 0.090 Uiso 1 1 calc R U . . .
C00H C 0.5629(4) 0.8346(4) 0.4716(6) 0.0601(12) Uani 1 1 d . . . . .
H00H H 0.6083 0.8751 0.4479 0.072 Uiso 1 1 calc R U . . .
C00I C 0.3233(5) 0.8597(6) 0.4902(8) 0.0780(17) Uani 1 1 d . . . . .
C00J C 0.4826(4) 0.8748(4) 0.4628(6) 0.0625(13) Uani 1 1 d . . . . .
H00J H 0.4750 0.9423 0.4328 0.075 Uiso 1 1 calc R U . . .
C00K C 0.5177(5) 0.1624(5) 0.3361(6) 0.0743(16) Uani 1 1 d . . . . .
H00K H 0.4981 0.1552 0.2491 0.089 Uiso 1 1 calc R U . . .
C00L C 0.4701(4) 0.4905(4) 0.5648(6) 0.0478(11) Uani 1 1 d . . . . .
C00M C 0.5728(4) 0.1797(5) 0.5936(7) 0.0701(15) Uani 1 1 d . . . . .
H00M H 0.5919 0.1840 0.6812 0.084 Uiso 1 1 calc R U . . .
C00N C 0.7244(4) 0.7472(7) 0.5021(10) 0.088(2) Uani 1 1 d . . . . .
H00I H 0.7261 0.7654 0.4100 0.132 Uiso 1 1 calc R U . . .
H00L H 0.7737 0.7084 0.5263 0.132 Uiso 1 1 calc R U . . .
H00N H 0.7223 0.8091 0.5547 0.132 Uiso 1 1 calc R U . . .
C00O C 0.2793(6) 0.8355(9) 0.6213(13) 0.116(3) Uani 1 1 d . . . . .
H00O H 0.2820 0.7624 0.6383 0.173 Uiso 1 1 calc R U . . .
H00P H 0.2219 0.8568 0.6144 0.173 Uiso 1 1 calc R U . . .
H00Q H 0.3068 0.8721 0.6927 0.173 Uiso 1 1 calc R U . . .
C00P C 0.3201(10) 0.9752(8) 0.472(3) 0.173(8) Uani 1 1 d . . . . .
H00R H 0.3611 1.0072 0.5296 0.259 Uiso 1 1 calc R U . . .
H00S H 0.2654 1.0000 0.4933 0.259 Uiso 1 1 calc R U . . .
H00T H 0.3317 0.9919 0.3816 0.259 Uiso 1 1 calc R U . . .
C00Q C 0.2767(8) 0.8042(14) 0.3806(17) 0.148(6) Uani 1 1 d . . . . .
H00U H 0.2959 0.8282 0.2965 0.223 Uiso 1 1 calc R U . . .
H00V H 0.2179 0.8178 0.3869 0.223 Uiso 1 1 calc R U . . .
H00W H 0.2865 0.7311 0.3882 0.223 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
Br01 Cu02 2.2274(10) . ?
Cu02 C00L 1.889(6) . ?
O003 C008 1.365(7) . ?
O003 C00N 1.424(7) . ?
N004 C00L 1.358(7) . ?
N004 C00B 1.388(7) . ?
N004 C006 1.427(6) . ?
N005 C00L 1.344(7) . ?
N005 C00D 1.363(8) . ?
N005 C009 1.483(7) . ?
C006 C007 1.379(8) . ?
C006 C008 1.394(7) . ?
C007 C00C 1.394(7) . ?
C007 H007 0.9300 . ?
C008 C00H 1.391(8) . ?
C009 C00E 1.500(8) . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C00A C00G 1.349(11) . ?
C00A C00K 1.369(11) . ?
C00A H00C 0.9300 . ?
C00B C00D 1.335(9) . ?
C00B H00D 0.9300 . ?
C00C C00J 1.393(8) . ?
C00C C00I 1.539(9) . ?
C00D H00E 0.9300 . ?
C00E C00F 1.366(8) . ?
C00E C00M 1.397(8) . ?
C00F C00K 1.397(9) . ?
C00F H00F 0.9300 . ?
C00G C00M 1.378(10) . ?
C00G H00G 0.9300 . ?
C00H C00J 1.386(9) . ?
C00H H00H 0.9300 . ?
C00I C00Q 1.502(16) . ?
C00I C00P 1.503(11) . ?
C00I C00O 1.544(14) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00M H00M 0.9300 . ?
C00N H00I 0.9600 . ?
C00N H00L 0.9600 . ?
C00N H00N 0.9600 . ?
C00O H00O 0.9600 . ?
C00O H00P 0.9600 . ?
C00O H00Q 0.9600 . ?
C00P H00R 0.9600 . ?
C00P H00S 0.9600 . ?
C00P H00T 0.9600 . ?
C00Q H00U 0.9600 . ?
C00Q H00V 0.9600 . ?
C00Q H00W 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00L Cu02 Br01 178.27(16) . . ?
C008 O003 C00N 117.7(5) . . ?
C00L N004 C00B 110.7(5) . . ?
C00L N004 C006 124.2(4) . . ?
C00B N004 C006 124.6(4) . . ?
C00L N005 C00D 112.6(5) . . ?
C00L N005 C009 123.5(5) . . ?
C00D N005 C009 123.8(5) . . ?
C007 C006 C008 120.8(5) . . ?
C007 C006 N004 119.0(4) . . ?
C008 C006 N004 120.1(5) . . ?
C006 C007 C00C 121.4(5) . . ?
C006 C007 H007 119.3 . . ?
C00C C007 H007 119.3 . . ?
O003 C008 C00H 124.8(5) . . ?
O003 C008 C006 116.7(5) . . ?
C00H C008 C006 118.4(5) . . ?
N005 C009 C00E 113.2(4) . . ?
N005 C009 H00A 108.9 . . ?
C00E C009 H00A 108.9 . . ?
N005 C009 H00B 108.9 . . ?
C00E C009 H00B 108.9 . . ?
H00A C009 H00B 107.8 . . ?
C00G C00A C00K 119.3(6) . . ?
C00G C00A H00C 120.3 . . ?
C00K C00A H00C 120.3 . . ?
C00D C00B N004 106.7(5) . . ?
C00D C00B H00D 126.7 . . ?
N004 C00B H00D 126.7 . . ?
C00J C00C C007 117.3(5) . . ?
C00J C00C C00I 122.9(5) . . ?
C007 C00C C00I 119.8(5) . . ?
C00B C00D N005 106.5(5) . . ?
C00B C00D H00E 126.7 . . ?
N005 C00D H00E 126.7 . . ?
C00F C00E C00M 118.3(5) . . ?
C00F C00E C009 121.3(5) . . ?
C00M C00E C009 120.4(5) . . ?
C00E C00F C00K 120.3(6) . . ?
C00E C00F H00F 119.9 . . ?
C00K C00F H00F 119.9 . . ?
C00A C00G C00M 121.1(6) . . ?
C00A C00G H00G 119.4 . . ?
C00M C00G H00G 119.4 . . ?
C00J C00H C008 120.2(5) . . ?
C00J C00H H00H 119.9 . . ?
C008 C00H H00H 119.9 . . ?
C00Q C00I C00P 111.6(13) . . ?
C00Q C00I C00C 108.0(7) . . ?
C00P C00I C00C 113.1(8) . . ?
C00Q C00I C00O 107.8(11) . . ?
C00P C00I C00O 106.9(11) . . ?
C00C C00I C00O 109.1(6) . . ?
C00H C00J C00C 121.8(5) . . ?
C00H C00J H00J 119.1 . . ?
C00C C00J H00J 119.1 . . ?
C00A C00K C00F 120.5(6) . . ?
C00A C00K H00K 119.7 . . ?
C00F C00K H00K 119.7 . . ?
N005 C00L N004 103.5(5) . . ?
N005 C00L Cu02 128.8(4) . . ?
N004 C00L Cu02 127.7(4) . . ?
C00G C00M C00E 120.3(6) . . ?
C00G C00M H00M 119.8 . . ?
C00E C00M H00M 119.8 . . ?
O003 C00N H00I 109.5 . . ?
O003 C00N H00L 109.5 . . ?
H00I C00N H00L 109.5 . . ?
O003 C00N H00N 109.5 . . ?
H00I C00N H00N 109.5 . . ?
H00L C00N H00N 109.5 . . ?
C00I C00O H00O 109.5 . . ?
C00I C00O H00P 109.5 . . ?
H00O C00O H00P 109.5 . . ?
C00I C00O H00Q 109.5 . . ?
H00O C00O H00Q 109.5 . . ?
H00P C00O H00Q 109.5 . . ?
C00I C00P H00R 109.5 . . ?
C00I C00P H00S 109.5 . . ?
H00R C00P H00S 109.5 . . ?
C00I C00P H00T 109.5 . . ?
H00R C00P H00T 109.5 . . ?
H00S C00P H00T 109.5 . . ?
C00I C00Q H00U 109.5 . . ?
C00I C00Q H00V 109.5 . . ?
H00U C00Q H00V 109.5 . . ?
C00I C00Q H00W 109.5 . . ?
H00U C00Q H00W 109.5 . . ?
H00V C00Q H00W 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
C00L N004 C006 C007 45.8(7) . . . . ?
C00B N004 C006 C007 -126.1(5) . . . . ?
C00L N004 C006 C008 -136.0(5) . . . . ?
C00B N004 C006 C008 52.1(7) . . . . ?
C008 C006 C007 C00C 0.0(7) . . . . ?
N004 C006 C007 C00C 178.1(4) . . . . ?
C00N O003 C008 C00H 7.5(9) . . . . ?
C00N O003 C008 C006 -173.7(6) . . . . ?
C007 C006 C008 O003 -178.5(4) . . . . ?
N004 C006 C008 O003 3.4(7) . . . . ?
C007 C006 C008 C00H 0.5(7) . . . . ?
N004 C006 C008 C00H -177.7(4) . . . . ?
C00L N005 C009 C00E 88.6(6) . . . . ?
C00D N005 C009 C00E -93.5(6) . . . . ?
C00L N004 C00B C00D 0.4(7) . . . . ?
C006 N004 C00B C00D 173.2(5) . . . . ?
C006 C007 C00C C00J -0.4(8) . . . . ?
C006 C007 C00C C00I -179.4(5) . . . . ?
N004 C00B C00D N005 -0.1(7) . . . . ?
C00L N005 C00D C00B -0.2(7) . . . . ?
C009 N005 C00D C00B -178.4(5) . . . . ?
N005 C009 C00E C00F -90.1(6) . . . . ?
N005 C009 C00E C00M 88.7(7) . . . . ?
C00M C00E C00F C00K -0.7(9) . . . . ?
C009 C00E C00F C00K 178.2(6) . . . . ?
C00K C00A C00G C00M -2.3(11) . . . . ?
O003 C008 C00H C00J 178.3(5) . . . . ?
C006 C008 C00H C00J -0.5(8) . . . . ?
C00J C00C C00I C00Q 111.2(10) . . . . ?
C007 C00C C00I C00Q -69.8(11) . . . . ?
C00J C00C C00I C00P -12.9(14) . . . . ?
C007 C00C C00I C00P 166.1(12) . . . . ?
C00J C00C C00I C00O -131.9(8) . . . . ?
C007 C00C C00I C00O 47.2(9) . . . . ?
C008 C00H C00J C00C 0.2(9) . . . . ?
C007 C00C C00J C00H 0.3(8) . . . . ?
C00I C00C C00J C00H 179.4(6) . . . . ?
C00G C00A C00K C00F 2.8(10) . . . . ?
C00E C00F C00K C00A -1.3(10) . . . . ?
C00D N005 C00L N004 0.5(6) . . . . ?
C009 N005 C00L N004 178.6(4) . . . . ?
C00D N005 C00L Cu02 -179.3(4) . . . . ?
C009 N005 C00L Cu02 -1.1(8) . . . . ?
C00B N004 C00L N005 -0.5(6) . . . . ?
C006 N004 C00L N005 -173.4(4) . . . . ?
C00B N004 C00L Cu02 179.3(4) . . . . ?
C006 N004 C00L Cu02 6.3(8) . . . . ?
C00A C00G C00M C00E 0.3(11) . . . . ?
C00F C00E C00M C00G 1.2(10) . . . . ?
C009 C00E C00M C00G -177.6(6) . . . . ?

_refine_diff_density_max         0.690
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.073



