# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1squeeed
_database_code_depnum_ccdc_archive 'CCDC 2003350'
loop_
_audit_author_name
_audit_author_address
'Willian Oliveira'
;Universidade Federal de Minas Gerais
Brazil
;
_audit_update_record             
;
2023-12-18 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;

_vrf_PLAT602_1squeeed            
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: Squeeze was apllied to avoid highly disordered free dmso molecule
;
_vrf_PLAT420_1squeeed            
;
PROBLEM: D-H Bond Without Acceptor  O8       --H8A      .     Please Check  
RESPONSE: Water molecule point to the void, most likely interacting with its oxygen atom.
;

_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            'C23 H22 Cu N6 O8'
_chemical_formula_weight         574.00

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'
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'
Cu Cu 0.3201 1.2651 '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                   10.196(5)
_cell_length_b                   12.292(5)
_cell_length_c                   13.672(5)
_cell_angle_alpha                71.380(5)
_cell_angle_beta                 73.265(5)
_cell_angle_gamma                66.095(5)
_cell_volume                     1459.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7690
_cell_measurement_theta_min      2.3000
_cell_measurement_theta_max      30.6270

_exptl_crystal_description       block
_exptl_crystal_colour            'light green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             590
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    0.800
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_reflns_number            18877
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.863
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5971
_reflns_number_gt                5171
_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+0.0923P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5971
_refine_ls_number_parameters     362
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.095
_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 0.8613(2) 0.68233(16) 0.05492(14) 0.0155(4) Uani 1 1 d . . . . .
C2 C 0.86429(19) 0.63434(16) -0.03781(14) 0.0152(4) Uani 1 1 d . . . . .
C3 C 0.9090(2) 0.68751(17) 0.76754(14) 0.0170(4) Uani 1 1 d . . . . .
C4 C 0.8674(3) 0.6014(2) 0.75192(16) 0.0292(5) Uani 1 1 d . . . . .
H4 H 0.842701 0.542829 0.808929 0.035 Uiso 1 1 calc R U . . .
C5 C 0.8624(3) 0.60197(19) 0.65123(15) 0.0288(5) Uani 1 1 d . . . . .
H5 H 0.833206 0.543886 0.642029 0.035 Uiso 1 1 calc R U . . .
C6 C 0.8995(2) 0.68639(18) 0.56485(14) 0.0209(4) Uani 1 1 d . . . . .
C7 C 0.9454(3) 0.7697(2) 0.58175(17) 0.0463(7) Uani 1 1 d . . . . .
H7 H 0.973618 0.826423 0.524614 0.056 Uiso 1 1 calc R U . . .
C8 C 0.9502(3) 0.7703(2) 0.68181(17) 0.0431(7) Uani 1 1 d . . . . .
H8 H 0.981512 0.827064 0.691002 0.052 Uiso 1 1 calc R U . . .
C9 C 0.9369(2) 0.7634(2) 0.36348(15) 0.0283(5) Uani 1 1 d . . . . .
H9 H 0.984717 0.815952 0.358178 0.034 Uiso 1 1 calc R U . . .
C10 C 0.8891(2) 0.69059(18) 0.45820(14) 0.0205(4) Uani 1 1 d . . . . .
C11 C 0.8273(2) 0.62834(19) 0.42814(15) 0.0257(5) Uani 1 1 d . . . . .
H11 H 0.785542 0.571053 0.472308 0.031 Uiso 1 1 calc R U . . .
C12 C 1.2490(2) 0.65751(17) 0.08509(15) 0.0219(4) Uani 1 1 d . . . . .
H12 H 1.208892 0.616012 0.062538 0.026 Uiso 1 1 calc R U . . .
C13 C 1.3914(2) 0.60258(19) 0.10046(18) 0.0301(5) Uani 1 1 d . . . . .
H13 H 1.445476 0.524061 0.090313 0.036 Uiso 1 1 calc R U . . .
C14 C 1.4536(2) 0.66487(19) 0.13108(19) 0.0330(5) Uani 1 1 d . . . . .
H14 H 1.549594 0.629092 0.141786 0.040 Uiso 1 1 calc R U . . .
C15 C 1.3698(2) 0.78182(19) 0.14548(17) 0.0266(5) Uani 1 1 d . . . . .
H15 H 1.409098 0.826485 0.164835 0.032 Uiso 1 1 calc R U . . .
C16 C 1.2273(2) 0.83071(16) 0.13066(14) 0.0173(4) Uani 1 1 d . . . . .
C17 C 1.1294(2) 0.95619(17) 0.14707(14) 0.0170(4) Uani 1 1 d . . . . .
C18 C 0.8747(2) 1.08020(16) 0.15988(14) 0.0162(4) Uani 1 1 d . . . . .
C19 C 0.7347(2) 1.07819(17) 0.14606(15) 0.0191(4) Uani 1 1 d . . . . .
C20 C 0.6052(2) 1.1741(2) 0.15826(18) 0.0303(5) Uani 1 1 d . . . . .
H20 H 0.601958 1.243126 0.174626 0.036 Uiso 1 1 calc R U . . .
C21 C 0.4790(2) 1.1654(2) 0.1455(2) 0.0424(6) Uani 1 1 d . . . . .
H21 H 0.390005 1.228730 0.153151 0.051 Uiso 1 1 calc R U . . .
C22 C 0.4883(2) 1.0619(2) 0.1215(2) 0.0413(6) Uani 1 1 d . . . . .
H22 H 0.405389 1.054042 0.113376 0.050 Uiso 1 1 calc R U . . .
C23 C 0.6218(2) 0.9698(2) 0.10962(18) 0.0300(5) Uani 1 1 d . . . . .
H23 H 0.627247 0.900134 0.093103 0.036 Uiso 1 1 calc R U . . .
N1 N 0.90811(16) 0.69848(14) -0.13208(11) 0.0159(3) Uani 1 1 d . . . . .
H1 H 0.939834 0.753407 -0.131835 0.019 Uiso 1 1 calc R U . . .
N2 N 0.90518(19) 0.74786(15) 0.28199(12) 0.0237(4) Uani 1 1 d . . . . .
N3 N 0.83815(19) 0.66526(15) 0.32374(12) 0.0223(4) Uani 1 1 d . . . . .
H3 H 0.805787 0.638930 0.287638 0.027 Uiso 1 1 calc R U . . .
N4 N 1.16681(17) 0.76928(14) 0.10181(12) 0.0170(3) Uani 1 1 d . . . . .
N5 N 0.98878(16) 0.97754(13) 0.14175(12) 0.0155(3) Uani 1 1 d . . . . .
N6 N 0.74387(17) 0.97719(15) 0.12104(12) 0.0188(3) Uani 1 1 d . . . . .
O1 O 0.93130(14) 0.75453(12) 0.03257(10) 0.0196(3) Uani 1 1 d . . . . .
O2 O 0.78893(18) 0.64855(15) 0.13980(10) 0.0316(4) Uani 1 1 d . . . . .
O3 O 0.82289(16) 0.54771(12) -0.02097(10) 0.0231(3) Uani 1 1 d . . . . .
O4 O 1.17782(14) 1.02474(12) 0.16098(11) 0.0244(3) Uani 1 1 d . . . . .
O5 O 0.87623(14) 1.16588(12) 0.18628(11) 0.0228(3) Uani 1 1 d . . . . .
Cu1 Cu 0.94699(2) 0.84770(2) 0.11702(2) 0.01455(8) Uani 1 1 d . . . . .
O6 O 0.71347(16) 0.41380(13) 0.17978(12) 0.0311(4) Uani 1 1 d D . . . .
H6B H 0.764(2) 0.4572(15) 0.1289(14) 0.047 Uiso 1 1 d D U . . .
H6A H 0.7730(19) 0.3363(6) 0.1793(17) 0.047 Uiso 1 1 d D U . . .
O7 O 0.6263(2) 0.52193(18) 0.35591(14) 0.0560(5) Uani 1 1 d D . . . .
H7B H 0.629(4) 0.4593(15) 0.4128(11) 0.084 Uiso 1 1 d D U . . .
H7A H 0.658(4) 0.483(2) 0.3031(13) 0.084 Uiso 1 1 d D U . . .
O8 O 1.6759(3) 0.4077(2) 0.56109(17) 0.0681(6) Uani 1 1 d D . . . .
H8A H 1.708(3) 0.3268(8) 0.565(3) 0.102 Uiso 1 1 d D U . . .
H8B H 1.5883(18) 0.420(3) 0.604(2) 0.102 Uiso 1 1 d D 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
C1 O2 1.229(2) . ?
C1 O1 1.267(2) . ?
C1 C2 1.548(2) . ?
C2 O3 1.232(2) . ?
C2 N1 1.337(2) . ?
C3 C8 1.374(3) . ?
C3 C4 1.380(3) . ?
C3 N1 1.418(2) 1_556 ?
C4 C5 1.390(3) . ?
C5 C6 1.376(3) . ?
C6 C7 1.387(3) . ?
C6 C10 1.475(3) . ?
C7 C8 1.385(3) . ?
C9 N2 1.333(2) . ?
C9 C10 1.402(3) . ?
C10 C11 1.376(3) . ?
C11 N3 1.339(2) . ?
C12 N4 1.341(2) . ?
C12 C13 1.378(3) . ?
C13 C14 1.384(3) . ?
C14 C15 1.387(3) . ?
C15 C16 1.377(3) . ?
C16 N4 1.347(2) . ?
C16 C17 1.507(3) . ?
C17 O4 1.218(2) . ?
C17 N5 1.369(2) . ?
C18 O5 1.224(2) . ?
C18 N5 1.360(2) . ?
C18 C19 1.504(3) . ?
C19 N6 1.351(2) . ?
C19 C20 1.378(3) . ?
C20 C21 1.397(3) . ?
C21 C22 1.373(3) . ?
C22 C23 1.379(3) . ?
C23 N6 1.340(3) . ?
N2 N3 1.338(2) . ?
N2 Cu1 2.2086(17) . ?
N4 Cu1 2.0259(18) . ?
N5 Cu1 1.9549(16) . ?
N6 Cu1 2.0358(17) . ?
O1 Cu1 1.9415(13) . ?

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 C1 O1 128.16(16) . . ?
O2 C1 C2 116.50(16) . . ?
O1 C1 C2 115.31(15) . . ?
O3 C2 N1 126.10(16) . . ?
O3 C2 C1 120.04(16) . . ?
N1 C2 C1 113.79(16) . . ?
C8 C3 C4 118.87(18) . . ?
C8 C3 N1 117.22(17) . 1_556 ?
C4 C3 N1 123.88(17) . 1_556 ?
C3 C4 C5 120.20(19) . . ?
C6 C5 C4 121.60(19) . . ?
C5 C6 C7 117.37(18) . . ?
C5 C6 C10 121.95(18) . . ?
C7 C6 C10 120.68(18) . . ?
C8 C7 C6 121.5(2) . . ?
C3 C8 C7 120.4(2) . . ?
N2 C9 C10 111.47(18) . . ?
C11 C10 C9 103.90(17) . . ?
C11 C10 C6 128.82(18) . . ?
C9 C10 C6 127.25(18) . . ?
N3 C11 C10 107.52(18) . . ?
N4 C12 C13 121.69(19) . . ?
C12 C13 C14 119.65(19) . . ?
C13 C14 C15 118.58(19) . . ?
C16 C15 C14 118.94(19) . . ?
N4 C16 C15 122.28(18) . . ?
N4 C16 C17 116.09(16) . . ?
C15 C16 C17 121.63(17) . . ?
O4 C17 N5 128.16(17) . . ?
O4 C17 C16 121.15(17) . . ?
N5 C17 C16 110.68(15) . . ?
O5 C18 N5 127.82(18) . . ?
O5 C18 C19 120.74(16) . . ?
N5 C18 C19 111.42(16) . . ?
N6 C19 C20 122.35(18) . . ?
N6 C19 C18 116.04(16) . . ?
C20 C19 C18 121.61(18) . . ?
C19 C20 C21 118.5(2) . . ?
C22 C21 C20 119.0(2) . . ?
C21 C22 C23 119.4(2) . . ?
N6 C23 C22 122.2(2) . . ?
C2 N1 C3 128.29(16) . 1_554 ?
C9 N2 N3 104.87(16) . . ?
C9 N2 Cu1 125.78(14) . . ?
N3 N2 Cu1 129.27(12) . . ?
N2 N3 C11 112.24(16) . . ?
C12 N4 C16 118.81(16) . . ?
C12 N4 Cu1 127.10(13) . . ?
C16 N4 Cu1 112.95(12) . . ?
C18 N5 C17 123.85(16) . . ?
C18 N5 Cu1 117.99(13) . . ?
C17 N5 Cu1 118.00(12) . . ?
C23 N6 C19 118.47(17) . . ?
C23 N6 Cu1 128.30(14) . . ?
C19 N6 Cu1 113.05(12) . . ?
C1 O1 Cu1 130.74(12) . . ?
O1 Cu1 N5 155.61(6) . . ?
O1 Cu1 N4 94.32(6) . . ?
N5 Cu1 N4 81.11(7) . . ?
O1 Cu1 N6 99.00(6) . . ?
N5 Cu1 N6 81.08(7) . . ?
N4 Cu1 N6 160.84(7) . . ?
O1 Cu1 N2 106.08(6) . . ?
N5 Cu1 N2 98.16(7) . . ?
N4 Cu1 N2 94.12(6) . . ?
N6 Cu1 N2 95.34(7) . . ?

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
N3 H3 O2 0.86 2.04 2.785(2) 144.6 . yes
N3 H3 O7 0.86 2.57 3.163(3) 127.5 . yes
N1 H1 O5 0.86 2.30 3.067(2) 148.7 2_775 yes
O7 H7A O6 0.900(2) 1.968(4) 2.865(3) 174(3) . yes
O7 H7B O8 0.900(2) 2.06(2) 2.797(3) 139(3) 1_455 yes
O6 H6A O5 0.899(2) 1.910(4) 2.804(2) 172(2) 1_545 yes
O6 H6B O3 0.899(2) 2.044(11) 2.886(2) 155(2) . yes
O8 H8B O7 0.900(2) 1.973(14) 2.825(4) 157(3) 2_766 yes

_refine_diff_density_max         0.500
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2112763'
loop_
_audit_author_name
_audit_author_address
'Willian Oliveira'
;Universidade Federal de Minas Gerais
Brazil
;
_audit_update_record             
;
2023-12-18 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;

_vrf_PLAT420_4                   
;
PROBLEM: D-H Bond Without Acceptor  O11B     --H11C     .     Please Check   
RESPONSE: Disordered water molecule in a hydrophobic void.
;



_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            'C37 H34 Cu2 N10 O13'
_chemical_formula_weight         953.82

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'
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'
Cu Cu 0.3201 1.2651 '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                   10.1800(10)
_cell_length_b                   10.7280(10)
_cell_length_c                   19.0780(13)
_cell_angle_alpha                85.594(7)
_cell_angle_beta                 77.042(7)
_cell_angle_gamma                81.970(8)
_cell_volume                     2008.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5702
_cell_measurement_theta_min      2.6380
_cell_measurement_theta_max      27.5140

_exptl_crystal_description       Plate
_exptl_crystal_colour            'Dark Blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    1.138
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_reflns_number            14689
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.255
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7328
_reflns_number_gt                5646
_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    Superflip
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_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)+(0.0942P)²+2.1924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7328
_refine_ls_number_parameters     592
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1773
_refine_ls_wR_factor_gt          0.1584
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.135
_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 0.6804(4) 0.4966(4) 0.7456(2) 0.0264(9) Uani 1 1 d . . . . .
C2 C 0.5893(4) 0.6142(4) 0.7232(2) 0.0242(9) Uani 1 1 d . . . . .
C3 C 0.3934(4) 0.7682(4) 0.7726(2) 0.0224(8) Uani 1 1 d . . . . .
C4 C 0.2888(4) 0.7891(4) 0.8323(2) 0.0269(9) Uani 1 1 d . . . . .
H4 H 0.286120 0.734783 0.872814 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1873(4) 0.8909(4) 0.8324(2) 0.0278(9) Uani 1 1 d . . . . .
H5 H 0.116276 0.902364 0.872486 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1909(4) 0.9757(4) 0.7730(2) 0.0244(9) Uani 1 1 d . . . . .
C7 C 0.2996(4) 0.9561(4) 0.7143(2) 0.0302(10) Uani 1 1 d . . . . .
H7 H 0.305538 1.013356 0.674915 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3997(4) 0.8531(4) 0.7131(2) 0.0298(10) Uani 1 1 d . . . . .
H8 H 0.470215 0.840872 0.672797 0.036 Uiso 1 1 calc R U . . .
C9 C -0.0258(4) 1.1182(4) 0.8296(2) 0.0354(11) Uani 1 1 d . . . . .
H9 H -0.040828 1.076047 0.874567 0.042 Uiso 1 1 calc R U . . .
C10 C 0.0830(4) 1.0835(4) 0.7733(2) 0.0255(9) Uani 1 1 d . . . . .
C11 C 0.0612(4) 1.1696(4) 0.7185(2) 0.0352(11) Uani 1 1 d . . . . .
H11 H 0.114964 1.172220 0.672140 0.042 Uiso 1 1 calc R U . . .
C12 C 0.6208(6) 0.3413(5) 0.5874(3) 0.0480(13) Uani 1 1 d . . . . .
H12 H 0.619326 0.320149 0.635691 0.058 Uiso 1 1 calc R U . . .
C13 C 0.5463(6) 0.2792(6) 0.5527(4) 0.0596(16) Uani 1 1 d . . . . .
H13 H 0.494234 0.218410 0.577241 0.071 Uiso 1 1 calc R U . . .
C14 C 0.5506(6) 0.3091(6) 0.4806(3) 0.0581(15) Uani 1 1 d . . . . .
H14 H 0.501114 0.268329 0.455966 0.070 Uiso 1 1 calc R U . . .
C15 C 0.6280(5) 0.3989(5) 0.4455(3) 0.0490(13) Uani 1 1 d . . . . .
H15 H 0.632817 0.418989 0.396778 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6984(5) 0.4589(5) 0.4837(3) 0.0411(12) Uani 1 1 d . . . . .
C17 C 0.7874(5) 0.5581(5) 0.4496(2) 0.0413(12) Uani 1 1 d . . . . .
C18 C 0.9456(5) 0.6793(5) 0.4810(2) 0.0408(12) Uani 1 1 d . . . . .
C19 C 0.9867(5) 0.7146(5) 0.5474(3) 0.0396(11) Uani 1 1 d . . . . .
C20 C 1.0717(6) 0.8032(6) 0.5451(3) 0.0540(14) Uani 1 1 d . . . . .
H20 H 1.102880 0.847485 0.502049 0.065 Uiso 1 1 calc R U . . .
C21 C 1.1117(7) 0.8271(7) 0.6077(3) 0.0656(17) Uani 1 1 d . . . . .
H21 H 1.167901 0.888343 0.607735 0.079 Uiso 1 1 calc R U . . .
C22 C 1.0647(7) 0.7565(7) 0.6697(3) 0.0655(17) Uani 1 1 d . . . . .
H22 H 1.091992 0.767490 0.711909 0.079 Uiso 1 1 calc R U . . .
C23 C 0.9784(6) 0.6707(6) 0.6688(3) 0.0505(14) Uani 1 1 d . . . . .
H23 H 0.946838 0.624644 0.711035 0.061 Uiso 1 1 calc R U . . .
C24 C 0.5845(5) 0.1302(6) 0.8443(3) 0.0512(14) Uani 1 1 d . . . . .
H24 H 0.645056 0.126089 0.799894 0.061 Uiso 1 1 calc R U . . .
C25 C 0.4769(6) 0.0610(6) 0.8571(4) 0.0632(17) Uani 1 1 d . . . . .
H25 H 0.466392 0.010016 0.821998 0.076 Uiso 1 1 calc R U . . .
C26 C 0.3858(6) 0.0675(6) 0.9213(3) 0.0558(15) Uani 1 1 d . . . . .
H26 H 0.311878 0.022095 0.930437 0.067 Uiso 1 1 calc R U . . .
C27 C 0.4050(5) 0.1416(5) 0.9720(3) 0.0429(12) Uani 1 1 d . . . . .
H27 H 0.344536 0.146636 1.016399 0.051 Uiso 1 1 calc R U . . .
C28 C 0.5139(4) 0.2090(4) 0.9573(2) 0.0301(10) Uani 1 1 d . . . . .
C29 C 0.5381(4) 0.2976(4) 1.0090(2) 0.0314(10) Uani 1 1 d . . . . .
C30 C 0.6873(4) 0.4529(4) 1.0122(2) 0.0312(10) Uani 1 1 d . . . . .
C31 C 0.8082(4) 0.5048(4) 0.9647(2) 0.0310(10) Uani 1 1 d . . . . .
C32 C 0.8625(5) 0.6048(5) 0.9826(3) 0.0405(11) Uani 1 1 d . . . . .
H32 H 0.822312 0.646026 1.024724 0.049 Uiso 1 1 calc R U . . .
C33 C 0.9782(6) 0.6441(5) 0.9373(3) 0.0509(14) Uani 1 1 d . . . . .
H33 H 1.016152 0.712103 0.948264 0.061 Uiso 1 1 calc R U . . .
C34 C 1.0353(6) 0.5792(6) 0.8754(3) 0.0526(14) Uani 1 1 d . . . . .
H34 H 1.113712 0.602233 0.844646 0.063 Uiso 1 1 calc R U . . .
C35 C 0.9756(5) 0.4809(5) 0.8598(3) 0.0436(12) Uani 1 1 d . . . . .
H35 H 1.014480 0.438511 0.817936 0.052 Uiso 1 1 calc R U . . .
C36 C 0.7961(13) 0.8402(9) 0.8194(6) 0.155(6) Uani 1 1 d . . . . .
H36A H 0.741114 0.898721 0.793967 0.232 Uiso 1 1 calc R U . . .
H36B H 0.890393 0.843818 0.797999 0.232 Uiso 1 1 calc R U . . .
H36C H 0.778169 0.861630 0.868914 0.232 Uiso 1 1 calc R U . . .
C37 C 1.3343(8) 0.3518(9) 0.7722(4) 0.094(3) Uani 1 1 d . . . . .
H37A H 1.404392 0.305761 0.738030 0.141 Uiso 1 1 calc R U . . .
H37B H 1.263909 0.299975 0.791766 0.141 Uiso 1 1 calc R U . . .
H37C H 1.371998 0.375233 0.810436 0.141 Uiso 1 1 calc R U . . .
N1 N 0.4917(3) 0.6607(3) 0.77643(18) 0.0264(8) Uani 1 1 d . . . . .
H1 H 0.487136 0.621788 0.817868 0.032 Uiso 1 1 calc R U . . .
N2 N 0.8943(4) 0.2183(3) 0.81179(19) 0.0320(8) Uani 1 1 d . . . . .
N3 N -0.0496(4) 1.2482(4) 0.74310(19) 0.0337(9) Uani 1 1 d . . . . .
H3 H -0.081534 1.310479 0.718095 0.040 Uiso 1 1 calc R U . . .
N4 N 0.6951(4) 0.4308(4) 0.5545(2) 0.0388(9) Uani 1 1 d . . . . .
N5 N 0.8476(4) 0.6016(4) 0.49865(19) 0.0368(9) Uani 1 1 d . . . . .
N6 N 0.9374(4) 0.6505(4) 0.6090(2) 0.0371(9) Uani 1 1 d . . . . .
N7 N 0.6050(4) 0.2035(4) 0.8938(2) 0.0320(8) Uani 1 1 d . . . . .
N8 N 0.6466(3) 0.3608(3) 0.97954(17) 0.0258(8) Uani 1 1 d . . . . .
N9 N 0.8627(4) 0.4437(4) 0.9028(2) 0.0326(8) Uani 1 1 d . . . . .
O1 O 0.7774(3) 0.4540(3) 0.69499(15) 0.0339(7) Uani 1 1 d . . . . .
O2 O 0.6556(3) 0.4543(3) 0.80749(15) 0.0355(7) Uani 1 1 d . . . . .
O3 O 0.6128(3) 0.6547(3) 0.66012(15) 0.0362(8) Uani 1 1 d . . . . .
O4 O 0.4649(3) 0.3078(4) 1.06896(17) 0.0463(9) Uani 1 1 d . . . . .
O5 O 0.6393(3) 0.4922(3) 1.07210(17) 0.0427(8) Uani 1 1 d . . . . .
O6 O 0.7984(4) 0.5923(4) 0.38622(18) 0.0632(11) Uani 1 1 d . . . . .
O7 O 1.0050(4) 0.7123(5) 0.42160(19) 0.0678(13) Uani 1 1 d . . . . .
O10 O 0.7662(6) 0.7222(8) 0.8158(4) 0.115(2) Uani 1 1 d . . . . .
H10 H 0.701884 0.708641 0.848759 0.173 Uiso 1 1 calc R U . . .
O12 O 1.2792(9) 0.4616(7) 0.7376(3) 0.130(3) Uani 1 1 d . . . . .
H12A H 1.229416 0.442311 0.712987 0.195 Uiso 1 1 calc R U . . .
Cu1 Cu 0.80076(5) 0.53847(5) 0.59763(3) 0.03109(19) Uani 1 1 d . . . . .
Cu2 Cu 0.74971(5) 0.31593(5) 0.88427(3) 0.02709(18) Uani 1 1 d . . . . .
N10 N 0.0398(13) 0.9575(12) 0.0010(5) 0.057(3) Uani 0.5 1 d . . P A 1
O8 O -0.0659(6) 0.9411(6) -0.0110(3) 0.0957(17) Uani 1 1 d . . . A 1
O9 O 0.1291(11) 0.8670(10) 0.0041(5) 0.081(3) Uani 0.5 1 d . . P A 1
N11 N 0.3639(9) 0.0407(8) 0.4911(5) 0.140(7) Uiso 0.5 1 d D . P B 1
O15 O 0.4558(10) 0.0312(13) 0.4400(6) 0.117(4) Uiso 0.5 1 d D . P B 1
O13 O 0.2503(9) 0.0619(16) 0.4832(8) 0.162(6) Uiso 0.5 1 d D . P B 1
O14 O 0.3866(15) 0.0284(19) 0.5498(5) 0.194(8) Uiso 0.5 1 d D . P B 1
O11A O 0.6548(14) 0.0534(12) 0.6743(6) 0.088(6) Uani 0.445(19) 1 d D . P C 1
O11B O 0.780(2) 0.0348(19) 0.6582(8) 0.223(12) Uani 0.555(19) 1 d D . P C 2
H11B H 0.69(2) 0.037(9) 0.6277(10) 0.334 Uiso 0.445(19) 1 d D U P C 1
H11A H 0.683(10) -0.019(4) 0.697(3) 0.334 Uiso 0.445(19) 1 d D U P C 1
H11C H 0.758(11) -0.032(4) 0.688(2) 0.334 Uiso 0.555(19) 1 d D U P C 2
H11D H 0.759(7) 0.016(7) 0.6173(15) 0.334 Uiso 0.555(19) 1 d D 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
C1 O2 1.216(5) . ?
C1 O1 1.276(5) . ?
C1 C2 1.550(5) . ?
C2 O3 1.231(5) . ?
C2 N1 1.324(5) . ?
C3 C4 1.382(6) . ?
C3 C8 1.395(6) . ?
C3 N1 1.427(5) . ?
C4 C5 1.395(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(6) . ?
C6 C10 1.479(5) . ?
C7 C8 1.393(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 N2 1.324(5) 1_465 ?
C9 C10 1.390(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(6) . ?
C11 N3 1.328(5) . ?
C11 H11 0.9300 . ?
C12 N4 1.336(7) . ?
C12 C13 1.374(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.368(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(7) . ?
C15 H15 0.9300 . ?
C16 N4 1.356(6) . ?
C16 C17 1.509(8) . ?
C17 O6 1.221(6) . ?
C17 N5 1.369(6) . ?
C18 O7 1.211(6) . ?
C18 N5 1.357(7) . ?
C18 C19 1.510(7) . ?
C19 N6 1.347(6) . ?
C19 C20 1.364(8) . ?
C20 C21 1.398(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.361(8) . ?
C22 H22 0.9300 . ?
C23 N6 1.341(6) . ?
C23 H23 0.9300 . ?
C24 N7 1.342(6) . ?
C24 C25 1.374(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.360(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.360(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.372(7) . ?
C27 H27 0.9300 . ?
C28 N7 1.350(6) . ?
C28 C29 1.502(6) . ?
C29 O4 1.220(5) . ?
C29 N8 1.367(6) . ?
C30 O5 1.220(5) . ?
C30 N8 1.364(6) . ?
C30 C31 1.504(6) . ?
C31 N9 1.361(6) . ?
C31 C32 1.371(7) . ?
C32 C33 1.392(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(7) . ?
C34 H34 0.9300 . ?
C35 N9 1.345(6) . ?
C35 H35 0.9300 . ?
C36 O10 1.352(12) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O12 1.414(10) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
N1 H1 0.8600 . ?
N2 N3 1.340(5) 1_645 ?
N2 Cu2 2.014(3) . ?
N3 H3 0.8600 . ?
N4 Cu1 2.014(4) . ?
N5 Cu1 1.935(4) . ?
N6 Cu1 2.017(4) . ?
N7 Cu2 2.000(4) . ?
N8 Cu2 1.943(3) . ?
N9 Cu2 2.007(4) . ?
O1 Cu1 1.983(3) . ?
O2 Cu2 2.273(3) . ?
O3 Cu1 2.275(3) . ?
O10 H10 0.8200 . ?
O12 H12A 0.8200 . ?
N10 N10 1.14(2) 2_575 ?
N10 O8 1.195(13) 2_575 ?
N10 O8 1.188(14) . ?
N10 O9 1.241(13) . ?
N11 O13 1.1880(10) . ?
N11 O14 1.1886(10) . ?
N11 O15 1.1888(10) . ?
O15 O14 1.690(17) 2_656 ?
O11A H11B 0.9000(11) . ?
O11A H11A 0.9000(10) . ?
O11B H11C 0.9000(11) . ?
O11B H11D 0.9000(10) . ?

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 C1 O1 126.4(4) . . ?
O2 C1 C2 119.2(3) . . ?
O1 C1 C2 114.4(3) . . ?
O3 C2 N1 126.8(4) . . ?
O3 C2 C1 118.9(3) . . ?
N1 C2 C1 114.3(3) . . ?
C4 C3 C8 119.3(4) . . ?
C4 C3 N1 117.2(4) . . ?
C8 C3 N1 123.6(3) . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 117.8(4) . . ?
C7 C6 C10 121.6(4) . . ?
C5 C6 C10 120.6(4) . . ?
C6 C7 C8 121.8(4) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C3 119.6(4) . . ?
C7 C8 H8 120.2 . . ?
C3 C8 H8 120.2 . . ?
N2 C9 C10 112.2(4) 1_465 . ?
N2 C9 H9 123.9 1_465 . ?
C10 C9 H9 123.9 . . ?
C11 C10 C9 103.2(3) . . ?
C11 C10 C6 129.4(4) . . ?
C9 C10 C6 127.4(4) . . ?
N3 C11 C10 108.3(4) . . ?
N3 C11 H11 125.9 . . ?
C10 C11 H11 125.9 . . ?
N4 C12 C13 122.7(5) . . ?
N4 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 118.6(6) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 119.7(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 118.8(5) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N4 C16 C15 122.2(5) . . ?
N4 C16 C17 115.2(4) . . ?
C15 C16 C17 122.6(5) . . ?
O6 C17 N5 127.3(5) . . ?
O6 C17 C16 121.5(5) . . ?
N5 C17 C16 111.2(4) . . ?
O7 C18 N5 128.3(5) . . ?
O7 C18 C19 120.5(5) . . ?
N5 C18 C19 110.9(4) . . ?
N6 C19 C20 121.8(5) . . ?
N6 C19 C18 115.8(4) . . ?
C20 C19 C18 122.3(5) . . ?
C19 C20 C21 119.6(6) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 117.7(6) . . ?
C22 C21 H21 121.2 . . ?
C20 C21 H21 121.2 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N6 C23 C22 122.2(5) . . ?
N6 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
N7 C24 C25 122.2(5) . . ?
N7 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C26 C25 C24 119.8(5) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 118.7(5) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C26 C27 C28 119.9(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
N7 C28 C27 122.0(4) . . ?
N7 C28 C29 115.0(4) . . ?
C27 C28 C29 122.9(4) . . ?
O4 C29 N8 127.4(4) . . ?
O4 C29 C28 121.0(4) . . ?
N8 C29 C28 111.6(4) . . ?
O5 C30 N8 128.1(4) . . ?
O5 C30 C31 120.6(4) . . ?
N8 C30 C31 111.2(4) . . ?
N9 C31 C32 121.9(4) . . ?
N9 C31 C30 115.3(4) . . ?
C32 C31 C30 122.8(4) . . ?
C31 C32 C33 119.4(5) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 118.3(5) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C35 C34 C33 119.6(5) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
N9 C35 C34 122.3(5) . . ?
N9 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
O10 C36 H36A 109.5 . . ?
O10 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O10 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O12 C37 H37A 109.5 . . ?
O12 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O12 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C2 N1 C3 127.1(3) . . ?
C2 N1 H1 116.4 . . ?
C3 N1 H1 116.4 . . ?
C9 N2 N3 104.8(3) 1_645 1_645 ?
C9 N2 Cu2 123.2(3) 1_645 . ?
N3 N2 Cu2 130.7(3) 1_645 . ?
C11 N3 N2 111.6(3) . 1_465 ?
C11 N3 H3 124.2 . . ?
N2 N3 H3 124.2 1_465 . ?
C12 N4 C16 118.0(5) . . ?
C12 N4 Cu1 128.3(3) . . ?
C16 N4 Cu1 113.7(4) . . ?
C18 N5 C17 123.7(4) . . ?
C18 N5 Cu1 117.9(3) . . ?
C17 N5 Cu1 118.1(3) . . ?
C23 N6 C19 118.7(5) . . ?
C23 N6 Cu1 128.6(4) . . ?
C19 N6 Cu1 112.7(3) . . ?
C24 N7 C28 117.4(4) . . ?
C24 N7 Cu2 128.3(4) . . ?
C28 N7 Cu2 114.2(3) . . ?
C30 N8 C29 124.7(4) . . ?
C30 N8 Cu2 117.9(3) . . ?
C29 N8 Cu2 117.5(3) . . ?
C35 N9 C31 118.4(4) . . ?
C35 N9 Cu2 128.1(3) . . ?
C31 N9 Cu2 113.3(3) . . ?
C1 O1 Cu1 119.9(3) . . ?
C1 O2 Cu2 140.6(3) . . ?
C2 O3 Cu1 109.2(2) . . ?
C36 O10 H10 109.5 . . ?
C37 O12 H12A 109.5 . . ?
N5 Cu1 O1 171.20(14) . . ?
N5 Cu1 N4 81.56(17) . . ?
O1 Cu1 N4 98.10(15) . . ?
N5 Cu1 N6 81.89(16) . . ?
O1 Cu1 N6 97.31(15) . . ?
N4 Cu1 N6 162.35(16) . . ?
N5 Cu1 O3 111.29(14) . . ?
O1 Cu1 O3 77.51(11) . . ?
N4 Cu1 O3 94.52(14) . . ?
N6 Cu1 O3 97.18(14) . . ?
N8 Cu2 N7 81.59(15) . . ?
N8 Cu2 N9 81.70(15) . . ?
N7 Cu2 N9 163.28(15) . . ?
N8 Cu2 N2 156.30(14) . . ?
N7 Cu2 N2 97.97(15) . . ?
N9 Cu2 N2 97.57(16) . . ?
N8 Cu2 O2 104.64(12) . . ?
N7 Cu2 O2 92.36(13) . . ?
N9 Cu2 O2 91.26(14) . . ?
N2 Cu2 O2 99.06(12) . . ?
N10 N10 O8 61.2(12) 2_575 2_575 ?
N10 N10 O8 61.8(12) 2_575 . ?
O8 N10 O8 123.0(11) 2_575 . ?
N10 N10 O9 178(2) 2_575 . ?
O8 N10 O9 116.8(14) 2_575 . ?
O8 N10 O9 120.2(14) . . ?
N10 O8 N10 57.0(11) 2_575 . ?
O13 N11 O14 120.4(3) . . ?
O13 N11 O15 120.0(3) . . ?
O14 N11 O15 119.6(3) . . ?
N11 O15 O14 120.1(10) . 2_656 ?
N11 O14 O15 119.2(10) . 2_656 ?
H11B O11A H11A 102.1(3) . . ?
H11C O11B H11D 102.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 O3 -178.2(4) . . . . ?
O1 C1 C2 O3 2.2(6) . . . . ?
O2 C1 C2 N1 1.8(6) . . . . ?
O1 C1 C2 N1 -177.8(4) . . . . ?
C8 C3 C4 C5 2.5(6) . . . . ?
N1 C3 C4 C5 -178.9(4) . . . . ?
C3 C4 C5 C6 -1.7(6) . . . . ?
C4 C5 C6 C7 -0.7(6) . . . . ?
C4 C5 C6 C10 180.0(4) . . . . ?
C5 C6 C7 C8 2.3(6) . . . . ?
C10 C6 C7 C8 -178.4(4) . . . . ?
C6 C7 C8 C3 -1.5(7) . . . . ?
C4 C3 C8 C7 -1.0(6) . . . . ?
N1 C3 C8 C7 -179.5(4) . . . . ?
N2 C9 C10 C11 -1.4(6) 1_465 . . . ?
N2 C9 C10 C6 -178.8(4) 1_465 . . . ?
C7 C6 C10 C11 7.5(7) . . . . ?
C5 C6 C10 C11 -173.2(5) . . . . ?
C7 C6 C10 C9 -175.7(5) . . . . ?
C5 C6 C10 C9 3.6(7) . . . . ?
C9 C10 C11 N3 1.4(5) . . . . ?
C6 C10 C11 N3 178.8(4) . . . . ?
N4 C12 C13 C14 1.2(9) . . . . ?
C12 C13 C14 C15 0.0(9) . . . . ?
C13 C14 C15 C16 -1.0(8) . . . . ?
C14 C15 C16 N4 0.9(8) . . . . ?
C14 C15 C16 C17 179.3(5) . . . . ?
N4 C16 C17 O6 -179.6(5) . . . . ?
C15 C16 C17 O6 1.9(8) . . . . ?
N4 C16 C17 N5 -0.5(6) . . . . ?
C15 C16 C17 N5 -179.1(4) . . . . ?
O7 C18 C19 N6 -165.1(5) . . . . ?
N5 C18 C19 N6 9.7(6) . . . . ?
O7 C18 C19 C20 13.0(8) . . . . ?
N5 C18 C19 C20 -172.1(5) . . . . ?
N6 C19 C20 C21 1.3(8) . . . . ?
C18 C19 C20 C21 -176.7(5) . . . . ?
C19 C20 C21 C22 1.5(9) . . . . ?
C20 C21 C22 C23 -2.5(10) . . . . ?
C21 C22 C23 N6 0.8(10) . . . . ?
N7 C24 C25 C26 1.1(10) . . . . ?
C24 C25 C26 C27 -0.9(10) . . . . ?
C25 C26 C27 C28 0.7(9) . . . . ?
C26 C27 C28 N7 -0.7(7) . . . . ?
C26 C27 C28 C29 177.0(5) . . . . ?
N7 C28 C29 O4 -177.8(4) . . . . ?
C27 C28 C29 O4 4.4(7) . . . . ?
N7 C28 C29 N8 2.9(5) . . . . ?
C27 C28 C29 N8 -175.0(4) . . . . ?
O5 C30 C31 N9 172.5(4) . . . . ?
N8 C30 C31 N9 -6.5(5) . . . . ?
O5 C30 C31 C32 -6.1(6) . . . . ?
N8 C30 C31 C32 174.9(4) . . . . ?
N9 C31 C32 C33 -1.2(7) . . . . ?
C30 C31 C32 C33 177.2(4) . . . . ?
C31 C32 C33 C34 -0.5(7) . . . . ?
C32 C33 C34 C35 1.4(8) . . . . ?
C33 C34 C35 N9 -0.4(8) . . . . ?
O3 C2 N1 C3 -0.6(7) . . . . ?
C1 C2 N1 C3 179.4(4) . . . . ?
C4 C3 N1 C2 170.9(4) . . . . ?
C8 C3 N1 C2 -10.6(7) . . . . ?
C10 C11 N3 N2 -1.0(6) . . . 1_465 ?
C13 C12 N4 C16 -1.3(8) . . . . ?
C13 C12 N4 Cu1 176.0(4) . . . . ?
C15 C16 N4 C12 0.2(7) . . . . ?
C17 C16 N4 C12 -178.3(4) . . . . ?
C15 C16 N4 Cu1 -177.4(4) . . . . ?
C17 C16 N4 Cu1 4.0(5) . . . . ?
O7 C18 N5 C17 -8.1(8) . . . . ?
C19 C18 N5 C17 177.5(4) . . . . ?
O7 C18 N5 Cu1 166.9(5) . . . . ?
C19 C18 N5 Cu1 -7.5(5) . . . . ?
O6 C17 N5 C18 -9.6(8) . . . . ?
C16 C17 N5 C18 171.5(4) . . . . ?
O6 C17 N5 Cu1 175.5(4) . . . . ?
C16 C17 N5 Cu1 -3.5(5) . . . . ?
C22 C23 N6 C19 2.0(8) . . . . ?
C22 C23 N6 Cu1 -175.1(5) . . . . ?
C20 C19 N6 C23 -3.1(7) . . . . ?
C18 C19 N6 C23 175.0(4) . . . . ?
C20 C19 N6 Cu1 174.5(4) . . . . ?
C18 C19 N6 Cu1 -7.4(5) . . . . ?
C25 C24 N7 C28 -1.1(8) . . . . ?
C25 C24 N7 Cu2 -177.2(5) . . . . ?
C27 C28 N7 C24 0.9(7) . . . . ?
C29 C28 N7 C24 -177.0(4) . . . . ?
C27 C28 N7 Cu2 177.6(3) . . . . ?
C29 C28 N7 Cu2 -0.3(5) . . . . ?
O5 C30 N8 C29 2.2(7) . . . . ?
C31 C30 N8 C29 -178.9(4) . . . . ?
O5 C30 N8 Cu2 -177.8(4) . . . . ?
C31 C30 N8 Cu2 1.1(4) . . . . ?
O4 C29 N8 C30 -3.6(7) . . . . ?
C28 C29 N8 C30 175.7(3) . . . . ?
O4 C29 N8 Cu2 176.4(4) . . . . ?
C28 C29 N8 Cu2 -4.3(4) . . . . ?
C34 C35 N9 C31 -1.3(7) . . . . ?
C34 C35 N9 Cu2 172.7(4) . . . . ?
C32 C31 N9 C35 2.2(6) . . . . ?
C30 C31 N9 C35 -176.4(4) . . . . ?
C32 C31 N9 Cu2 -172.7(3) . . . . ?
C30 C31 N9 Cu2 8.7(4) . . . . ?
O2 C1 O1 Cu1 -179.5(4) . . . . ?
C2 C1 O1 Cu1 0.1(5) . . . . ?
O1 C1 O2 Cu2 12.2(8) . . . . ?
C2 C1 O2 Cu2 -167.3(3) . . . . ?
N1 C2 O3 Cu1 177.1(4) . . . . ?
C1 C2 O3 Cu1 -3.0(5) . . . . ?
O8 N10 O8 N10 0.002(1) 2_575 . . 2_575 ?
O9 N10 O8 N10 179.4(16) . . . 2_575 ?
O13 N11 O15 O14 -167.2(16) . . . 2_656 ?
O14 N11 O15 O14 12.5(16) . . . 2_656 ?
O13 N11 O14 O15 167.3(16) . . . 2_656 ?
O15 N11 O14 O15 -12.4(16) . . . 2_656 ?

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
N3 H3 O1 0.86 2.05 2.854(4) 156.0 1_465 yes
N1 H1 O5 0.86 2.53 3.313(5) 152.1 2_667 yes
N1 H1 O4 0.86 2.51 3.128(5) 129.6 2_667 yes
O12 H12A O6 0.82 2.04 2.778(7) 148.8 2_766 yes
O10 H10 O4 0.82 2.06 2.873(6) 174.7 2_667 yes

_refine_diff_density_max         1.618
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2003351'
loop_
_audit_author_name
_audit_author_address
'Willian Oliveira'
;Universidade Federal de Minas Gerais
Brazil
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H24 Cu N6 O7'
_chemical_formula_weight         584.04

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'
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'
Cu Cu 0.3201 1.2651 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.6099(6)
_cell_length_b                   23.7989(16)
_cell_length_c                   11.1127(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.200(6)
_cell_angle_gamma                90
_cell_volume                     2526.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    4760
_cell_measurement_theta_min      2.0960
_cell_measurement_theta_max      22.9450

_exptl_crystal_description       platlet
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             1204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.923
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
'Fri Jul 10 10:51:09 2015'
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      280(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported S'
_diffrn_measurement_method       'ω and π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49409
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.132
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5158
_reflns_number_gt                3990
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'CysAlisPro 171.37.34b'
_computing_data_reduction        'CysAlisPro 171.37.34b'
_computing_structure_solution    'SuperFlip (Palatinus & Chapius, 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_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)+(0.0446P)²+2.4080P] 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_number_reflns         5158
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_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 0.3793(3) 0.21487(13) -0.1417(3) 0.0372(7) Uani 1 1 d . . . . .
C2 C 0.2517(3) 0.18827(13) -0.2197(3) 0.0346(7) Uani 1 1 d . . . . .
C3 C 0.1051(3) 0.20941(13) -0.4136(3) 0.0334(7) Uani 1 1 d . . . . .
C4 C 0.0253(3) 0.16059(13) -0.4246(3) 0.0388(7) Uani 1 1 d . . . . .
H4 H 0.0420 0.1317 -0.3685 0.047 Uiso 1 1 calc R U . . .
C5 C -0.0797(3) 0.15528(13) -0.5202(3) 0.0368(7) Uani 1 1 d . . . . .
H5 H -0.1335 0.1227 -0.5263 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8935(3) 0.19686(12) 0.3936(2) 0.0293(6) Uani 1 1 d . . . . .
C7 C -0.0248(3) 0.24518(13) -0.5937(3) 0.0391(8) Uani 1 1 d . . . . .
H7A H -0.0403 0.2738 -0.6505 0.047 Uiso 1 1 calc R U . . .
C8 C 0.0787(3) 0.25150(13) -0.4983(3) 0.0409(8) Uani 1 1 d . . . . .
H8 H 0.1311 0.2844 -0.4912 0.049 Uiso 1 1 calc R U . . .
C9 C 0.7105(3) 0.14231(13) 0.2503(3) 0.0322(7) Uani 1 1 d . . . . .
H9 H 0.7215 0.1072 0.2869 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7855(3) 0.19045(12) 0.2900(2) 0.0288(6) Uani 1 1 d . . . . .
C11 C 0.7352(3) 0.23175(13) 0.2098(3) 0.0399(8) Uani 1 1 d . . . . .
H11 H 0.7636 0.2691 0.2112 0.048 Uiso 1 1 calc R U . . .
C12 C 0.7752(3) 0.11326(15) -0.0754(3) 0.0443(8) Uani 1 1 d . . . . .
H12 H 0.8040 0.1399 -0.0167 0.053 Uiso 1 1 calc R U . . .
C13 C 0.8656(4) 0.09803(16) -0.1578(3) 0.0505(9) Uani 1 1 d . . . . .
H13 H 0.9538 0.1144 -0.1550 0.061 Uiso 1 1 calc R U . . .
C14 C 0.8242(4) 0.05867(16) -0.2436(3) 0.0522(9) Uani 1 1 d . . . . .
H14 H 0.8841 0.0477 -0.2996 0.063 Uiso 1 1 calc R U . . .
C15 C 0.6915(4) 0.03523(15) -0.2464(3) 0.0453(8) Uani 1 1 d . . . . .
H15 H 0.6608 0.0087 -0.3046 0.054 Uiso 1 1 calc R U . . .
C16 C 0.6066(3) 0.05213(12) -0.1610(3) 0.0331(7) Uani 1 1 d . . . . .
C17 C 0.4623(3) 0.02747(13) -0.1557(3) 0.0339(7) Uani 1 1 d . . . . .
C18 C 0.2624(3) 0.04144(12) -0.0470(3) 0.0320(7) Uani 1 1 d . . . . .
C19 C 0.2256(3) 0.07174(12) 0.0637(3) 0.0310(6) Uani 1 1 d . . . . .
C20 C 0.0968(3) 0.06676(14) 0.1058(3) 0.0409(8) Uani 1 1 d . . . . .
H20 H 0.0264 0.0454 0.0639 0.049 Uiso 1 1 calc R U . . .
C21 C 0.0739(4) 0.09404(16) 0.2116(3) 0.0515(9) Uani 1 1 d . . . . .
H21 H -0.0125 0.0915 0.2418 0.062 Uiso 1 1 calc R U . . .
C22 C 0.1803(4) 0.12491(17) 0.2717(4) 0.0559(10) Uani 1 1 d . . . . .
H22 H 0.1671 0.1433 0.3434 0.067 Uiso 1 1 calc R U . . .
C23 C 0.3066(3) 0.12834(15) 0.2248(3) 0.0436(8) Uani 1 1 d . . . . .
H23 H 0.3783 0.1494 0.2657 0.052 Uiso 1 1 calc R U . . .
C24 C 0.4980(7) 0.3602(3) 0.0462(6) 0.117(2) Uani 1 1 d . . . . .
H24B H 0.5123 0.3644 0.1326 0.175 Uiso 1 1 calc . U . . .
H24C H 0.3999 0.3557 0.0210 0.175 Uiso 1 1 calc . U . . .
H24A H 0.5319 0.3930 0.0086 0.175 Uiso 1 1 calc . U . . .
C25 C 0.1957(6) 0.0175(3) -0.4460(4) 0.0889(15) Uani 1 1 d . . . . .
H25B H 0.2669 -0.0089 -0.4622 0.133 Uiso 1 1 calc . U . . .
H25A H 0.2387 0.0523 -0.4189 0.133 Uiso 1 1 calc . U . . .
H25C H 0.1339 0.0238 -0.5185 0.133 Uiso 1 1 calc . U . . .
N1 N 0.2158(3) 0.21794(11) -0.3205(2) 0.0414(7) Uani 1 1 d . . . . .
H1 H 0.2679 0.2466 -0.3302 0.050 Uiso 1 1 calc R U . . .
N2 N 0.6203(2) 0.15367(10) 0.1521(2) 0.0312(5) Uani 1 1 d . . . . .
N3 N 0.6381(3) 0.20839(11) 0.1294(2) 0.0389(6) Uani 1 1 d . . . . .
H3 H 0.5927 0.2263 0.0704 0.047 Uiso 1 1 calc R U . . .
N4 N 0.6470(2) 0.09095(11) -0.0770(2) 0.0333(6) Uani 1 1 d . . . . .
N5 N 0.3974(2) 0.05203(10) -0.0678(2) 0.0296(5) Uani 1 1 d . . . . .
N6 N 0.3296(2) 0.10241(10) 0.1227(2) 0.0321(5) Uani 1 1 d . . . . .
O1 O 0.4219(3) 0.19052(10) -0.0466(2) 0.0558(7) Uani 1 1 d . . . . .
O2 O 0.4248(3) 0.25918(11) -0.1790(2) 0.0712(9) Uani 1 1 d . . . . .
O3 O 0.1931(2) 0.14677(10) -0.1894(2) 0.0494(6) Uani 1 1 d . . . . .
O4 O 0.4205(3) -0.01071(11) -0.2240(2) 0.0558(7) Uani 1 1 d . . . . .
O5 O 0.1769(2) 0.01142(10) -0.1051(2) 0.0485(6) Uani 1 1 d . . . . .
O6 O 0.5681(4) 0.31453(15) 0.0132(3) 0.0952(11) Uani 1 1 d . . . . .
H6A H 0.5332 0.3036 -0.0532 0.143 Uiso 1 1 calc R U . . .
O7 O 0.1225(4) -0.00325(18) -0.3594(3) 0.1023(13) Uani 1 1 d . . . . .
H7B H 0.1707 -0.0022 -0.2939 0.153 Uiso 1 1 calc R U . . .
Cu1 Cu 0.49947(3) 0.10735(2) 0.03429(3) 0.03066(13) 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 O2 1.230(4) . ?
C1 O1 1.236(4) . ?
C1 C2 1.558(4) . ?
C2 O3 1.204(4) . ?
C2 N1 1.337(4) . ?
C3 C8 1.379(4) . ?
C3 C4 1.391(4) . ?
C3 N1 1.417(3) . ?
C4 C5 1.389(4) . ?
C5 C6 1.382(4) 1_454 ?
C6 C5 1.382(4) 1_656 ?
C6 C7 1.391(4) 1_656 ?
C6 C10 1.473(4) . ?
C7 C8 1.381(4) . ?
C7 C6 1.391(4) 1_454 ?
C9 N2 1.347(3) . ?
C9 C10 1.399(4) . ?
C10 C11 1.378(4) . ?
C11 N3 1.341(4) . ?
C12 N4 1.339(4) . ?
C12 C13 1.378(5) . ?
C13 C14 1.365(5) . ?
C14 C15 1.389(5) . ?
C15 C16 1.376(4) . ?
C16 N4 1.341(4) . ?
C16 C17 1.513(4) . ?
C17 O4 1.224(4) . ?
C17 N5 1.348(4) . ?
C18 O5 1.220(3) . ?
C18 N5 1.365(4) . ?
C18 C19 1.501(4) . ?
C19 N6 1.349(3) . ?
C19 C20 1.375(4) . ?
C20 C21 1.381(5) . ?
C21 C22 1.372(5) . ?
C22 C23 1.374(5) . ?
C23 N6 1.331(4) . ?
C24 O6 1.351(7) . ?
C25 O7 1.345(6) . ?
N2 N3 1.341(3) . ?
N2 Cu1 1.987(2) . ?
N4 Cu1 2.018(2) . ?
N5 Cu1 1.935(2) . ?
N6 Cu1 1.997(2) . ?
O1 Cu1 2.267(2) . ?

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 C1 O1 126.4(3) . . ?
O2 C1 C2 116.6(3) . . ?
O1 C1 C2 116.9(3) . . ?
O3 C2 N1 125.6(3) . . ?
O3 C2 C1 122.8(3) . . ?
N1 C2 C1 111.6(3) . . ?
C8 C3 C4 119.2(3) . . ?
C8 C3 N1 117.6(3) . . ?
C4 C3 N1 123.2(3) . . ?
C5 C4 C3 119.4(3) . . ?
C6 C5 C4 122.0(3) 1_454 . ?
C5 C6 C7 117.4(2) 1_656 1_656 ?
C5 C6 C10 122.1(3) 1_656 . ?
C7 C6 C10 120.5(3) 1_656 . ?
C8 C7 C6 121.3(3) . 1_454 ?
C3 C8 C7 120.6(3) . . ?
N2 C9 C10 110.8(3) . . ?
C11 C10 C9 104.4(2) . . ?
C11 C10 C6 126.9(3) . . ?
C9 C10 C6 128.8(3) . . ?
N3 C11 C10 107.8(3) . . ?
N4 C12 C13 122.1(3) . . ?
C14 C13 C12 119.2(3) . . ?
C13 C14 C15 119.3(3) . . ?
C16 C15 C14 118.6(3) . . ?
N4 C16 C15 122.2(3) . . ?
N4 C16 C17 115.9(3) . . ?
C15 C16 C17 121.9(3) . . ?
O4 C17 N5 128.6(3) . . ?
O4 C17 C16 120.3(3) . . ?
N5 C17 C16 111.0(2) . . ?
O5 C18 N5 128.1(3) . . ?
O5 C18 C19 120.7(3) . . ?
N5 C18 C19 111.2(2) . . ?
N6 C19 C20 121.9(3) . . ?
N6 C19 C18 115.5(2) . . ?
C20 C19 C18 122.6(3) . . ?
C19 C20 C21 118.8(3) . . ?
C22 C21 C20 119.1(3) . . ?
C21 C22 C23 119.3(3) . . ?
N6 C23 C22 122.0(3) . . ?
C2 N1 C3 129.9(3) . . ?
N3 N2 C9 105.3(2) . . ?
N3 N2 Cu1 119.49(17) . . ?
C9 N2 Cu1 134.6(2) . . ?
N2 N3 C11 111.8(2) . . ?
C12 N4 C16 118.6(3) . . ?
C12 N4 Cu1 128.4(2) . . ?
C16 N4 Cu1 112.97(19) . . ?
C17 N5 C18 124.4(2) . . ?
C17 N5 Cu1 118.34(19) . . ?
C18 N5 Cu1 117.21(19) . . ?
C23 N6 C19 118.9(3) . . ?
C23 N6 Cu1 127.7(2) . . ?
C19 N6 Cu1 113.25(19) . . ?
C1 O1 Cu1 144.4(2) . . ?
N5 Cu1 N2 170.79(10) . . ?
N5 Cu1 N6 81.87(10) . . ?
N2 Cu1 N6 99.15(10) . . ?
N5 Cu1 N4 81.63(10) . . ?
N2 Cu1 N4 96.42(10) . . ?
N6 Cu1 N4 162.90(10) . . ?
N5 Cu1 O1 103.73(9) . . ?
N2 Cu1 O1 85.45(9) . . ?
N6 Cu1 O1 89.72(10) . . ?
N4 Cu1 O1 98.55(10) . . ?

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
N3 H3 O6 0.86 2.20 2.883(4) 136.4 .
N3 H3 O1 0.86 2.16 2.729(3) 123.6 .
O7 H7B O5 0.82 2.12 2.839(4) 146.8 .
O6 H6A O2 0.82 1.96 2.749(4) 161.4 .

_refine_diff_density_max         0.419
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2003352'
loop_
_audit_author_name
_audit_author_address
'Willian Oliveira'
;Universidade Federal de Minas Gerais
Brazil
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;

_vrf_PLAT430_3                   
;
PROBLEM: Short Inter D...A Contact  O14    ..  O16     ..       1.85 Ang.  
RESPONSE: Disordered water/carboxilate group.
;
_vrf_PLAT201_3                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report  
RESPONSE: Disordered carboxilate group.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H35 Cu2 N12 O14.48'
_chemical_formula_weight         1126.57

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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 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, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   14.3344(8)
_cell_length_b                   9.9511(4)
_cell_length_c                   34.0401(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.508(5)
_cell_angle_gamma                90
_cell_volume                     4824.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7762
_cell_measurement_theta_min      2.2660
_cell_measurement_theta_max      25.0570

_exptl_crystal_description       ' Platlet'
_exptl_crystal_colour            'Dark Blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_F_000             2299
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.964
_shelx_estimated_absorpt_T_min   0.699
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
'Wed Jul 08 11:48:02 2015'
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Saxi-CrysAlisPro- goniometer imported S'
_diffrn_measurement_method       'ω and π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59283
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.409
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9859
_reflns_number_gt                8094
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'CysAlisPro 171.37.34b'
_computing_data_reduction        'CysAlisPro 171.37.34b'
_computing_structure_solution    'SuperFlip (Palatinus & Chapius, 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_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)+(0.0660P)²+17.2387P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9859
_refine_ls_number_parameters     683
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1750
_refine_ls_wR_factor_gt          0.1647
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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 0.3812(3) 0.6025(5) 0.20210(13) 0.0267(10) Uani 1 1 d . . . . .
C2 C 0.4467(3) 0.5637(4) 0.17083(12) 0.0185(8) Uani 1 1 d . . . . .
C3 C 0.5994(3) 0.4547(4) 0.16509(11) 0.0181(8) Uani 1 1 d . . . . .
C4 C 0.5885(3) 0.4290(4) 0.12461(12) 0.0193(8) Uani 1 1 d . . . . .
H23 H 0.5305 0.4477 0.1092 0.023 Uiso 1 1 calc R U . . .
C5 C -0.3376(3) 1.3761(4) 0.10711(11) 0.0191(8) Uani 1 1 d . . . . .
H11 H -0.3458 1.3578 0.0795 0.023 Uiso 1 1 calc R U . . .
C6 C -0.2506(3) 1.3485(4) 0.12875(11) 0.0168(8) Uani 1 1 d . . . . .
C7 C -0.2406(3) 1.3784(5) 0.16882(12) 0.0245(9) Uani 1 1 d . . . . .
H18 H -0.1819 1.3623 0.1841 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6862(3) 0.4309(5) 0.18703(12) 0.0253(9) Uani 1 1 d . . . . .
H28 H 0.6949 0.4509 0.2145 0.030 Uiso 1 1 calc R U . . .
C9 C -0.1732(3) 1.2638(4) 0.06939(11) 0.0180(8) Uani 1 1 d . . . . .
H29 H -0.2196 1.2913 0.0488 0.022 Uiso 1 1 calc R U . . .
C10 C -0.1748(3) 1.2867(4) 0.10943(11) 0.0174(8) Uani 1 1 d . . . . .
C11 C -0.0905(3) 1.2275(4) 0.12674(12) 0.0209(9) Uani 1 1 d . . . . .
H17 H -0.0706 1.2269 0.1543 0.025 Uiso 1 1 calc R U . . .
C12 C 0.1476(3) 0.9719(5) 0.17995(13) 0.0290(10) Uani 1 1 d . . . . .
C13 C 0.1693(5) 0.9962(6) 0.22481(15) 0.0543(18) Uani 1 1 d . . . . .
C14 C 0.2557(3) 0.9004(4) 0.28504(12) 0.0255(9) Uani 1 1 d . . . . .
C15 C 0.3172(3) 0.7998(5) 0.29935(13) 0.0273(10) Uani 1 1 d . . . . .
H31 H 0.3374 0.7348 0.2817 0.033 Uiso 1 1 calc R U . . .
C16 C 0.3492(3) 0.7934(5) 0.33931(13) 0.0273(10) Uani 1 1 d . . . . .
H24 H 0.3914 0.7238 0.3486 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3208(3) 0.8869(4) 0.36615(12) 0.0245(9) Uani 1 1 d . . . . .
C18 C 0.2585(4) 0.9859(5) 0.35092(14) 0.0329(11) Uani 1 1 d . . . . .
H38 H 0.2373 1.0499 0.3686 0.039 Uiso 1 1 calc R U . . .
C19 C 0.2260(4) 0.9953(5) 0.31126(14) 0.0332(11) Uani 1 1 d . . . . .
H45 H 0.1840 1.0651 0.3019 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3411(4) 0.9801(5) 0.43659(13) 0.0348(11) Uani 1 1 d . . . . .
H32 H 0.3084 1.0626 0.4318 0.042 Uiso 1 1 calc R U . . .
C21 C 0.3535(3) 0.8818(5) 0.40863(13) 0.0268(10) Uani 1 1 d . . . . .
C22 C 0.4050(4) 0.7825(5) 0.43072(13) 0.0328(11) Uani 1 1 d . . . . .
H54 H 0.4248 0.7009 0.4198 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4415(4) 0.9449(5) 0.18779(15) 0.0372(12) Uani 1 1 d . . . . .
H52 H 0.4243 0.8978 0.2101 0.045 Uiso 1 1 calc R U . . .
C24 C 0.5065(5) 1.0472(6) 0.19369(19) 0.0507(15) Uani 1 1 d . . . . .
H57 H 0.5343 1.0689 0.2196 0.061 Uiso 1 1 calc R U . . .
C25 C 0.5300(4) 1.1168(5) 0.16174(19) 0.0498(15) Uani 1 1 d . . . . .
H101 H 0.5749 1.1873 0.1653 0.060 Uiso 1 1 calc R U . . .
C26 C 0.4886(4) 1.0848(5) 0.12419(18) 0.0430(13) Uani 1 1 d . . . . .
H55 H 0.5028 1.1343 0.1017 0.052 Uiso 1 1 calc R U . . .
C27 C 0.4252(3) 0.9775(5) 0.12023(14) 0.0314(11) Uani 1 1 d . . . . .
C28 C 0.3801(3) 0.9311(5) 0.08074(14) 0.0340(11) Uani 1 1 d . . . . .
C29 C 0.2756(4) 0.7552(6) 0.05384(14) 0.0394(13) Uani 1 1 d . . . . .
C30 C 0.2106(4) 0.6543(6) 0.06775(15) 0.0426(15) Uani 1 1 d . . . . .
C31 C 0.1531(4) 0.5735(6) 0.0422(2) 0.0505(16) Uani 1 1 d . . . . .
H40 H 0.1560 0.5778 0.0145 0.061 Uiso 1 1 calc R U . . .
C32 C 0.0932(5) 0.4890(7) 0.0571(2) 0.0585(18) Uani 1 1 d . . . . .
H41 H 0.0541 0.4330 0.0396 0.070 Uiso 1 1 calc R U . . .
C33 C 0.0868(4) 0.4814(6) 0.0966(3) 0.063(2) Uani 1 1 d . . . . .
H56 H 0.0419 0.4245 0.1066 0.076 Uiso 1 1 calc R U . . .
C34 C 0.1498(4) 0.5618(5) 0.1229(2) 0.0448(14) Uani 1 1 d . . . . .
H49 H 0.1490 0.5550 0.1507 0.054 Uiso 1 1 calc R U . . .
C35 C 0.2287(4) 1.2224(5) 0.11481(17) 0.0387(12) Uani 1 1 d . . . . .
H51 H 0.2195 1.2283 0.1420 0.046 Uiso 1 1 calc R U . . .
C36 C 0.2948(4) 1.3038(6) 0.1003(2) 0.0507(16) Uani 1 1 d . . . . .
H10A H 0.3315 1.3634 0.1176 0.061 Uiso 1 1 calc R U . . .
C37 C 0.3077(4) 1.2989(5) 0.0609(2) 0.0479(15) Uani 1 1 d . . . . .
H34 H 0.3527 1.3550 0.0506 0.057 Uiso 1 1 calc R U . . .
C38 C 0.2535(3) 1.2100(5) 0.03648(18) 0.0373(12) Uani 1 1 d . . . . .
H25 H 0.2595 1.2056 0.0090 0.045 Uiso 1 1 calc R U . . .
C39 C 0.1907(3) 1.1285(4) 0.05305(14) 0.0263(10) Uani 1 1 d . . . . .
C40 C 0.1343(3) 1.0221(4) 0.02894(13) 0.0224(9) Uani 1 1 d . . . . .
C41 C 0.0196(3) 0.8512(4) 0.03831(12) 0.0232(9) Uani 1 1 d . . . . .
C42 C -0.0355(3) 0.7998(4) 0.07019(14) 0.0269(10) Uani 1 1 d . . . . .
C43 C -0.1015(4) 0.6983(5) 0.06320(17) 0.0361(11) Uani 1 1 d . . . . .
H26 H -0.1152 0.6606 0.0375 0.043 Uiso 1 1 calc R U . . .
C44 C -0.1466(4) 0.6533(5) 0.0942(2) 0.0494(15) Uani 1 1 d . . . . .
H47 H -0.1927 0.5845 0.0902 0.059 Uiso 1 1 calc R U . . .
C45 C -0.1242(4) 0.7093(6) 0.13118(19) 0.0501(15) Uani 1 1 d . . . . .
H53 H -0.1533 0.6773 0.1531 0.060 Uiso 1 1 calc R U . . .
C46 C -0.0593(4) 0.8118(6) 0.13615(16) 0.0428(13) Uani 1 1 d . . . . .
H58 H -0.0451 0.8509 0.1616 0.051 Uiso 1 1 calc R U . . .
N1 N 0.5256(2) 0.5021(3) 0.18582(10) 0.0205(7) Uani 1 1 d . . . . .
H3 H 0.5325 0.4895 0.2116 0.025 Uiso 1 1 calc R U . . .
N2 N -0.0425(3) 1.1728(4) 0.09968(10) 0.0235(8) Uani 1 1 d . . . . .
N3 N -0.0946(3) 1.1961(4) 0.06494(10) 0.0236(8) Uani 1 1 d . . . . .
H6 H -0.0788 1.1698 0.0419 0.028 Uiso 1 1 calc R U . . .
N4 N 0.2247(3) 0.9042(4) 0.24384(10) 0.0277(8) Uani 1 1 d . . . . .
H10 H 0.2442 0.8388 0.2294 0.033 Uiso 1 1 calc R U . . .
N5 N 0.4230(3) 0.8151(4) 0.46870(12) 0.0379(10) Uani 1 1 d D . . . .
N6 N 0.3834(3) 0.9377(4) 0.47121(11) 0.0360(10) Uani 1 1 d . . . . .
H6A H 0.3853 0.9842 0.4933 0.043 Uiso 1 1 calc R U . . .
N7 N 0.4016(3) 0.9093(4) 0.15171(11) 0.0276(8) Uani 1 1 d . . . . .
N8 N 0.3178(3) 0.8274(4) 0.08426(11) 0.0308(9) Uani 1 1 d . . . . .
N9 N 0.2086(3) 0.6447(4) 0.10824(13) 0.0329(9) Uani 1 1 d . . . . .
N10 N 0.1772(3) 1.1350(4) 0.09152(11) 0.0284(9) Uani 1 1 d . . . . .
N11 N 0.0748(2) 0.9572(3) 0.05130(10) 0.0209(7) Uani 1 1 d . . . . .
N12 N -0.0161(3) 0.8577(4) 0.10617(11) 0.0287(9) Uani 1 1 d . . . . .
O1 O 0.3154(2) 0.6835(3) 0.19069(9) 0.0259(7) Uani 1 1 d . . . . .
O2 O 0.3962(3) 0.5539(5) 0.23527(11) 0.0630(14) Uani 1 1 d . . . . .
O3 O 0.4240(2) 0.5908(3) 0.13567(8) 0.0243(7) Uani 1 1 d . . . . .
O4 O 0.1867(3) 0.8809(4) 0.16489(9) 0.0395(9) Uani 1 1 d . . . . .
O5 O 0.0895(3) 1.0536(4) 0.16247(10) 0.0464(10) Uani 1 1 d . . . . .
O6A O 0.1585(6) 1.1151(8) 0.2383(2) 0.057(3) Uiso 0.593(13) 1 d . . P A 1
O6B O 0.1063(7) 1.0597(9) 0.2424(3) 0.039(3) Uiso 0.407(13) 1 d . . P A 2
O7 O 0.3997(3) 0.9887(5) 0.05096(11) 0.0527(11) Uani 1 1 d . . . . .
O8 O 0.2845(3) 0.7666(5) 0.01845(10) 0.0621(13) Uani 1 1 d . . . . .
O9 O 0.1459(2) 1.0027(3) -0.00554(9) 0.0296(7) Uani 1 1 d . . . . .
O10 O 0.0133(2) 0.7952(3) 0.00603(9) 0.0276(7) Uani 1 1 d . . . . .
O12 O 0.3326(11) 1.2476(16) 0.2250(5) 0.116(7) Uiso 0.49(2) 1 d . . P . .
O13 O 0.2724(9) 1.3512(12) 0.1994(4) 0.080(5) Uiso 0.469(17) 1 d . . P . .
O14 O -0.0106(7) 1.2652(10) 0.2217(3) 0.065(4) Uiso 0.512(16) 1 d . . P . .
O15 O 0.1346(10) 1.4560(15) 0.2302(4) 0.132(7) Uiso 0.61(2) 1 d . . P . .
O16 O 0.0866(12) 1.3441(18) 0.1984(5) 0.150(9) Uiso 0.54(2) 1 d . . P . .
O17 O 0.0913(18) 1.592(3) 0.2432(7) 0.243(12) Uiso 0.593(13) 1 d . . P . .
O18 O 0.0000 1.728(5) 0.2500 0.27(2) Uiso 0.5 2 d S . P . .
Cu1 Cu 0.30679(4) 0.76216(5) 0.13720(2) 0.02077(16) Uani 1 1 d . . . . .
Cu2 Cu 0.07123(4) 1.01723(5) 0.10543(2) 0.02434(16) Uani 1 1 d . . . . .
C47B C 0.5417(5) 0.5455(7) 0.50529(19) 0.0566(16) Uani 1 1 d . . . . .
H47A H 0.5932 0.4932 0.5199 0.068 Uiso 1 1 calc R U . . .
H47B H 0.5642 0.5798 0.4807 0.068 Uiso 1 1 calc R U . . .
O11 O 0.5186(3) 0.6562(5) 0.52898(12) 0.0616(12) Uani 1 1 d . . . . .
H11A H 0.5179 0.7273 0.5156 0.092 Uiso 1 1 calc DR 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
C1 O2 1.225(5) . ?
C1 O1 1.268(5) . ?
C1 C2 1.546(6) . ?
C2 O3 1.234(5) . ?
C2 N1 1.336(5) . ?
C3 C4 1.393(5) . ?
C3 C8 1.397(6) . ?
C3 N1 1.418(5) . ?
C4 C5 1.378(6) 1_645 ?
C5 C4 1.378(6) 1_465 ?
C5 C6 1.401(6) . ?
C6 C7 1.388(6) . ?
C6 C10 1.468(5) . ?
C7 C8 1.381(6) 1_465 ?
C8 C7 1.381(6) 1_645 ?
C9 N3 1.335(5) . ?
C9 C10 1.385(5) . ?
C10 C11 1.412(6) . ?
C11 N2 1.327(5) . ?
C12 O4 1.209(5) . ?
C12 O5 1.264(6) . ?
C12 C13 1.542(6) . ?
C13 O6A 1.286(9) . ?
C13 O6B 1.303(11) . ?
C13 N4 1.331(6) . ?
C14 C15 1.385(6) . ?
C14 C19 1.398(6) . ?
C14 N4 1.423(5) . ?
C15 C16 1.387(6) . ?
C16 C17 1.396(6) . ?
C17 C18 1.390(6) . ?
C17 C21 1.469(6) . ?
C18 C19 1.381(7) . ?
C20 N6 1.331(6) . ?
C20 C21 1.390(6) . ?
C21 C22 1.401(6) . ?
C22 N5 1.330(6) . ?
C23 N7 1.342(6) . ?
C23 C24 1.379(8) . ?
C24 C25 1.364(9) . ?
C25 C26 1.384(8) . ?
C26 C27 1.399(8) . ?
C27 N7 1.343(6) . ?
C27 C28 1.497(7) . ?
C28 O7 1.225(6) . ?
C28 N8 1.379(7) . ?
C29 O8 1.231(6) . ?
C29 N8 1.346(6) . ?
C29 C30 1.483(9) . ?
C30 N9 1.385(7) . ?
C30 C31 1.386(7) . ?
C31 C32 1.343(10) . ?
C32 C33 1.358(10) . ?
C33 C34 1.440(9) . ?
C34 N9 1.317(7) . ?
C35 N10 1.341(6) . ?
C35 C36 1.380(9) . ?
C36 C37 1.376(9) . ?
C37 C38 1.389(8) . ?
C38 C39 1.379(7) . ?
C39 N10 1.347(6) . ?
C39 C40 1.515(6) . ?
C40 O9 1.219(5) . ?
C40 N11 1.368(6) . ?
C41 O10 1.226(5) . ?
C41 N11 1.362(6) . ?
C41 C42 1.502(6) . ?
C42 N12 1.354(6) . ?
C42 C43 1.386(7) . ?
C43 C44 1.372(8) . ?
C44 C45 1.382(9) . ?
C45 C46 1.378(9) . ?
C46 N12 1.333(6) . ?
N2 N3 1.345(5) . ?
N2 Cu2 2.241(3) . ?
N5 N6 1.353(6) . ?
N7 Cu1 2.020(4) . ?
N8 Cu1 1.939(4) . ?
N9 Cu1 2.002(4) . ?
N10 Cu2 2.017(4) . ?
N11 Cu2 1.943(3) . ?
N12 Cu2 2.024(4) . ?
O1 Cu1 1.973(3) . ?
O3 Cu1 2.399(3) . ?
O4 Cu1 2.370(3) . ?
O5 Cu2 1.963(3) . ?
O12 O13 1.548(19) . ?
O15 O17 1.57(3) . ?
O15 O16 1.65(2) . ?
C47B O11 1.426(8) . ?
C47B C47B 1.510(13) 3_666 ?

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 C1 O1 125.4(4) . . ?
O2 C1 C2 118.7(4) . . ?
O1 C1 C2 115.9(4) . . ?
O3 C2 N1 126.1(4) . . ?
O3 C2 C1 120.0(4) . . ?
N1 C2 C1 113.9(3) . . ?
C4 C3 C8 119.4(4) . . ?
C4 C3 N1 123.1(4) . . ?
C8 C3 N1 117.4(4) . . ?
C5 C4 C3 119.5(4) 1_645 . ?
C4 C5 C6 122.0(4) 1_465 . ?
C7 C6 C5 117.5(4) . . ?
C7 C6 C10 122.0(4) . . ?
C5 C6 C10 120.4(3) . . ?
C8 C7 C6 121.5(4) 1_465 . ?
C7 C8 C3 120.0(4) 1_645 . ?
N3 C9 C10 107.6(3) . . ?
C9 C10 C11 103.5(3) . . ?
C9 C10 C6 127.3(4) . . ?
C11 C10 C6 129.1(4) . . ?
N2 C11 C10 111.6(4) . . ?
O4 C12 O5 126.5(4) . . ?
O4 C12 C13 119.1(4) . . ?
O5 C12 C13 114.4(4) . . ?
O6A C13 N4 123.2(6) . . ?
O6B C13 N4 121.1(6) . . ?
O6A C13 C12 118.7(5) . . ?
O6B C13 C12 117.3(6) . . ?
N4 C13 C12 114.6(4) . . ?
C15 C14 C19 119.4(4) . . ?
C15 C14 N4 118.8(4) . . ?
C19 C14 N4 121.8(4) . . ?
C14 C15 C16 120.3(4) . . ?
C15 C16 C17 121.5(4) . . ?
C18 C17 C16 116.8(4) . . ?
C18 C17 C21 120.7(4) . . ?
C16 C17 C21 122.5(4) . . ?
C19 C18 C17 123.0(4) . . ?
C18 C19 C14 119.0(4) . . ?
N6 C20 C21 107.6(4) . . ?
C20 C21 C22 103.3(4) . . ?
C20 C21 C17 126.8(4) . . ?
C22 C21 C17 129.9(4) . . ?
N5 C22 C21 112.5(4) . . ?
N7 C23 C24 122.6(5) . . ?
C25 C24 C23 118.9(5) . . ?
C24 C25 C26 120.0(5) . . ?
C25 C26 C27 118.1(5) . . ?
N7 C27 C26 121.9(5) . . ?
N7 C27 C28 116.0(4) . . ?
C26 C27 C28 122.1(4) . . ?
O7 C28 N8 129.4(5) . . ?
O7 C28 C27 118.9(5) . . ?
N8 C28 C27 111.7(4) . . ?
O8 C29 N8 128.0(6) . . ?
O8 C29 C30 120.9(5) . . ?
N8 C29 C30 111.1(4) . . ?
N9 C30 C31 120.4(6) . . ?
N9 C30 C29 116.7(4) . . ?
C31 C30 C29 122.8(5) . . ?
C32 C31 C30 119.0(7) . . ?
C31 C32 C33 121.8(6) . . ?
C32 C33 C34 118.5(6) . . ?
N9 C34 C33 119.6(6) . . ?
N10 C35 C36 121.6(5) . . ?
C37 C36 C35 120.0(5) . . ?
C36 C37 C38 118.6(5) . . ?
C39 C38 C37 118.4(5) . . ?
N10 C39 C38 122.8(4) . . ?
N10 C39 C40 115.7(4) . . ?
C38 C39 C40 121.5(4) . . ?
O9 C40 N11 128.5(4) . . ?
O9 C40 C39 120.6(4) . . ?
N11 C40 C39 110.9(4) . . ?
O10 C41 N11 128.6(4) . . ?
O10 C41 C42 120.1(4) . . ?
N11 C41 C42 111.3(4) . . ?
N12 C42 C43 122.1(4) . . ?
N12 C42 C41 116.0(4) . . ?
C43 C42 C41 121.9(4) . . ?
C44 C43 C42 118.6(5) . . ?
C43 C44 C45 119.1(5) . . ?
C46 C45 C44 119.7(5) . . ?
N12 C46 C45 121.7(6) . . ?
C2 N1 C3 127.6(3) . . ?
C11 N2 N3 105.1(3) . . ?
C11 N2 Cu2 130.7(3) . . ?
N3 N2 Cu2 121.5(3) . . ?
C9 N3 N2 112.3(3) . . ?
C13 N4 C14 126.9(4) . . ?
C22 N5 N6 104.2(4) . . ?
C20 N6 N5 112.5(4) . . ?
C23 N7 C27 118.5(4) . . ?
C23 N7 Cu1 128.3(3) . . ?
C27 N7 Cu1 113.2(3) . . ?
C29 N8 C28 124.9(4) . . ?
C29 N8 Cu1 117.4(4) . . ?
C28 N8 Cu1 116.9(3) . . ?
C34 N9 C30 120.5(5) . . ?
C34 N9 Cu1 128.5(4) . . ?
C30 N9 Cu1 110.9(4) . . ?
C35 N10 C39 118.4(5) . . ?
C35 N10 Cu2 128.1(4) . . ?
C39 N10 Cu2 113.3(3) . . ?
C41 N11 C40 124.1(4) . . ?
C41 N11 Cu2 118.0(3) . . ?
C40 N11 Cu2 117.9(3) . . ?
C46 N12 C42 118.8(5) . . ?
C46 N12 Cu2 128.3(4) . . ?
C42 N12 Cu2 112.7(3) . . ?
C1 O1 Cu1 120.1(3) . . ?
C2 O3 Cu1 104.0(3) . . ?
C12 O4 Cu1 159.2(4) . . ?
C12 O5 Cu2 110.7(3) . . ?
O17 O15 O16 128.1(15) . . ?
N8 Cu1 O1 170.97(14) . . ?
N8 Cu1 N9 82.20(18) . . ?
O1 Cu1 N9 100.94(16) . . ?
N8 Cu1 N7 82.03(17) . . ?
O1 Cu1 N7 95.28(14) . . ?
N9 Cu1 N7 163.68(17) . . ?
N8 Cu1 O4 110.01(14) . . ?
O1 Cu1 O4 78.64(12) . . ?
N9 Cu1 O4 89.15(15) . . ?
N7 Cu1 O4 92.31(15) . . ?
N8 Cu1 O3 94.98(13) . . ?
O1 Cu1 O3 76.54(11) . . ?
N9 Cu1 O3 91.67(13) . . ?
N7 Cu1 O3 93.86(13) . . ?
O4 Cu1 O3 154.86(11) . . ?
N11 Cu2 O5 168.41(14) . . ?
N11 Cu2 N10 81.64(15) . . ?
O5 Cu2 N10 96.06(18) . . ?
N11 Cu2 N12 81.57(15) . . ?
O5 Cu2 N12 98.36(17) . . ?
N10 Cu2 N12 160.42(15) . . ?
N11 Cu2 N2 103.09(14) . . ?
O5 Cu2 N2 88.46(13) . . ?
N10 Cu2 N2 97.92(14) . . ?
N12 Cu2 N2 95.64(14) . . ?
O11 C47B C47B 111.7(7) . 3_666 ?

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
O11 H11A N5 0.84 2.16 2.819(6) 135.0 .
N6 H6A O7 0.88 1.97 2.796(5) 155.8 4_576
N3 H6 O9 0.88 2.27 2.865(5) 125.1 3_575
N3 H6 O10 0.88 2.00 2.800(5) 150.0 3_575
N4 H10 O1 0.88 2.34 3.213(5) 171.8 .

_refine_diff_density_max         1.297
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2003353'
loop_
_audit_author_name
_audit_author_address
'Willian Oliveira'
;Universidade Federal de Minas Gerais
Brazil
;
_audit_update_record             
;
2023-12-18 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;

_vrf_PLAT602_5                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Very disordered solvent molecules. Squeeze technique applied.
;


_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            'C35 H22 Cu2 N8 O8'
_chemical_formula_weight         809.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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                   9.2705(4)
_cell_length_b                   10.1686(5)
_cell_length_c                   20.8317(12)
_cell_angle_alpha                81.868(4)
_cell_angle_beta                 82.682(4)
_cell_angle_gamma                86.369(4)
_cell_volume                     1926.13(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4270
_cell_measurement_theta_min      4.3180
_cell_measurement_theta_max      66.4280

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    1.860
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_reflns_number            20441
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.158
_diffrn_reflns_theta_max         66.602
_diffrn_reflns_theta_full        66.602
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6716
_reflns_number_gt                4534
_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       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_structure_solution    Superflip

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0713P)²] 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_number_reflns         6716
_refine_ls_number_parameters     543
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1439
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.000
_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 0.60651(6) 0.99484(5) 0.41617(3) 0.02842(17) Uani 1 1 d . . . . .
Cu2 Cu 0.33409(6) 0.72374(5) 0.26185(3) 0.03288(18) Uani 1 1 d . . . . .
O2 O 0.4499(3) 0.8719(2) 0.42105(13) 0.0293(6) Uani 1 1 d . . . . .
O3 O 0.5864(3) 0.9961(2) 0.31015(14) 0.0303(6) Uani 1 1 d . . . . .
O1 O 0.3503(3) 0.7367(3) 0.36639(14) 0.0331(6) Uani 1 1 d . . . . .
N1 N 0.4866(3) 0.8542(3) 0.25140(16) 0.0298(7) Uani 1 1 d . . . . .
O8 O 0.7989(3) 1.3214(3) 0.44631(16) 0.0411(7) Uani 1 1 d . . . . .
O7 O 1.0105(3) 1.1033(3) 0.42996(16) 0.0403(7) Uani 1 1 d . . . . .
N7 N 0.7596(3) 1.1055(3) 0.42825(17) 0.0309(7) Uani 1 1 d . . . . .
O6 O -0.0593(3) 0.6002(3) 0.24199(19) 0.0489(8) Uani 1 1 d . . . . .
N6 N 0.7693(3) 0.8537(3) 0.41572(16) 0.0299(7) Uani 1 1 d . . . . .
N8 N 0.4814(3) 1.1594(3) 0.42869(16) 0.0294(7) Uani 1 1 d . . . . .
O5 O 0.1487(4) 0.3793(3) 0.2549(2) 0.0599(10) Uani 1 1 d . . . . .
N3 N 0.4629(4) 0.5559(3) 0.26245(17) 0.0345(8) Uani 1 1 d . . . . .
N5 N 0.1676(4) 0.8597(3) 0.25503(18) 0.0358(8) Uani 1 1 d . . . . .
N4 N 0.1853(4) 0.6031(3) 0.25608(17) 0.0341(8) Uani 1 1 d . . . . .
C34 C 0.2686(4) 1.3039(4) 0.4269(2) 0.0353(9) Uani 1 1 d . . . . .
H34 H 0.169338 1.315971 0.423678 0.042 Uiso 1 1 calc R U . . .
C22 C 0.0434(6) 1.0706(5) 0.2548(3) 0.0605(15) Uani 1 1 d . . . . .
H22 H 0.046508 1.161188 0.256782 0.073 Uiso 1 1 calc R U . . .
C35 C 0.3380(4) 1.1789(4) 0.4254(2) 0.0335(9) Uani 1 1 d . . . . .
H35 H 0.283631 1.106920 0.421996 0.040 Uiso 1 1 calc R U . . .
C12 C 0.6033(5) 0.5416(4) 0.2685(2) 0.0370(9) Uani 1 1 d . . . . .
H12 H 0.655558 0.617285 0.267034 0.044 Uiso 1 1 calc R U . . .
C28 C 0.9000(4) 0.9024(4) 0.4221(2) 0.0315(8) Uani 1 1 d . . . . .
C1 C 0.4279(4) 0.8296(4) 0.36930(19) 0.0266(8) Uani 1 1 d . . . . .
C16 C 0.3858(5) 0.4469(4) 0.2625(2) 0.0352(9) Uani 1 1 d . . . . .
C19 C 0.0417(4) 0.8054(4) 0.2501(2) 0.0366(9) Uani 1 1 d . . . . .
C2 C 0.5079(4) 0.9024(4) 0.3052(2) 0.0278(8) Uani 1 1 d . . . . .
C29 C 0.8975(4) 1.0494(4) 0.4276(2) 0.0297(8) Uani 1 1 d . . . . .
C24 C 0.7645(5) 0.7254(4) 0.4098(2) 0.0359(9) Uani 1 1 d . . . . .
H24 H 0.675625 0.692670 0.404997 0.043 Uiso 1 1 calc R U . . .
C32 C 0.4970(5) 1.3882(4) 0.4384(2) 0.0357(9) Uani 1 1 d . . . . .
H32 H 0.552633 1.458064 0.443607 0.043 Uiso 1 1 calc R U . . .
C23 C 0.1672(5) 0.9894(4) 0.2577(3) 0.0450(11) Uani 1 1 d . . . . .
H23 H 0.254160 1.026764 0.261677 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4514(5) 0.3204(4) 0.2697(2) 0.0428(10) Uani 1 1 d . . . . .
H15 H 0.397928 0.246197 0.269336 0.051 Uiso 1 1 calc R U . . .
C18 C 0.0477(5) 0.6562(4) 0.2485(2) 0.0354(9) Uani 1 1 d . . . . .
C27 C 1.0231(5) 0.8221(4) 0.4236(2) 0.0375(10) Uani 1 1 d . . . . .
H27 H 1.111108 0.856809 0.428171 0.045 Uiso 1 1 calc R U . . .
C31 C 0.5602(4) 1.2623(4) 0.43560(19) 0.0288(8) Uani 1 1 d . . . . .
C30 C 0.7213(4) 1.2351(4) 0.4380(2) 0.0295(8) Uani 1 1 d . . . . .
C14 C 0.5968(5) 0.3064(4) 0.2774(2) 0.0431(10) Uani 1 1 d . . . . .
H14 H 0.642185 0.222021 0.282950 0.052 Uiso 1 1 calc R U . . .
C21 C -0.0853(6) 1.0154(5) 0.2490(4) 0.0647(16) Uani 1 1 d . . . . .
H21 H -0.170651 1.068213 0.246762 0.078 Uiso 1 1 calc R U . . .
C17 C 0.2250(5) 0.4717(4) 0.2570(2) 0.0410(10) Uani 1 1 d . . . . .
C33 C 0.3488(5) 1.4094(4) 0.4333(2) 0.0392(10) Uani 1 1 d . . . . .
H33 H 0.304662 1.493934 0.434281 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8846(5) 0.6389(4) 0.4105(2) 0.0385(10) Uani 1 1 d . . . . .
H25 H 0.877784 0.549912 0.405977 0.046 Uiso 1 1 calc R U . . .
C20 C -0.0860(5) 0.8802(5) 0.2465(3) 0.0477(12) Uani 1 1 d . . . . .
H20 H -0.171669 0.840730 0.242514 0.057 Uiso 1 1 calc R U . . .
C26 C 1.0165(5) 0.6888(4) 0.4183(2) 0.0412(10) Uani 1 1 d . . . . .
H26 H 1.099746 0.632863 0.419812 0.049 Uiso 1 1 calc R U . . .
C13 C 0.6758(5) 0.4178(4) 0.2770(2) 0.0424(10) Uani 1 1 d . . . . .
H13 H 0.774261 0.409853 0.282142 0.051 Uiso 1 1 calc R U . . .
C3 C 0.5500(5) 0.9073(4) 0.1884(2) 0.0371(9) Uani 1 1 d . U . . .
C6 C 0.6764(8) 0.9950(7) 0.0603(3) 0.0694(16) Uani 1 1 d . U . . .
C8 C 0.572(3) 1.041(3) 0.1692(16) 0.042(4) Uani 0.50(3) 1 d . U P A 1
H8 H 0.541878 1.100180 0.199206 0.051 Uiso 0.50(3) 1 calc R U P A 1
C4 C 0.607(2) 0.8213(10) 0.1434(5) 0.045(4) Uani 0.50(3) 1 d . . P A 1
H4 H 0.601249 0.729931 0.155151 0.054 Uiso 0.50(3) 1 calc R U P A 1
C5 C 0.670(3) 0.8704(11) 0.0823(7) 0.067(6) Uani 0.50(3) 1 d . . P A 1
H5 H 0.711147 0.809700 0.054993 0.080 Uiso 0.50(3) 1 calc R U P A 1
C7 C 0.634(2) 1.0910(17) 0.1094(8) 0.042(4) Uani 0.50(3) 1 d . U P A 1
H7 H 0.650229 1.181239 0.098744 0.050 Uiso 0.50(3) 1 calc R U P A 1
C9 C 0.826(2) 0.9784(11) -0.0468(6) 0.093(5) Uani 0.492(19) 1 d G U P A 1
H9 H 0.835580 0.885986 -0.041236 0.111 Uiso 0.492(19) 1 calc R U P A 1
C10 C 0.751(2) 1.0578(17) -0.0011(6) 0.100(6) Uani 0.492(19) 1 d G U P A 1
C11 C 0.763(3) 1.1933(14) -0.0286(8) 0.097(6) Uani 0.492(19) 1 d G U P A 1
H11 H 0.723933 1.266386 -0.008965 0.117 Uiso 0.492(19) 1 calc R U P A 1
N2 N 0.845(2) 1.1976(10) -0.0912(7) 0.112(6) Uani 0.492(19) 1 d G U P A 1
O4 O 0.8842(18) 1.0647(11) -0.1024(5) 0.104(5) Uani 0.492(19) 1 d G U P A 1
C4A C 0.520(3) 0.8365(15) 0.1373(7) 0.059(4) Uani 0.50(3) 1 d . U P A 2
H4A H 0.463083 0.762745 0.147823 0.071 Uiso 0.50(3) 1 calc R U P A 2
C8A C 0.616(4) 1.020(3) 0.1695(15) 0.085(11) Uani 0.50(3) 1 d . . P A 2
H8A H 0.621973 1.079368 0.199236 0.102 Uiso 0.50(3) 1 calc R U P A 2
C7A C 0.677(3) 1.051(3) 0.1036(14) 0.093(10) Uani 0.50(3) 1 d . . P A 2
H7A H 0.725517 1.130228 0.094317 0.111 Uiso 0.50(3) 1 calc R U P A 2
C5A C 0.572(3) 0.8732(16) 0.0750(7) 0.069(4) Uani 0.50(3) 1 d . U P A 2
H5A H 0.548101 0.829640 0.041660 0.083 Uiso 0.50(3) 1 calc R U P A 2
C9A C 0.7229(17) 0.9562(12) -0.0612(4) 0.084(5) Uani 0.508(19) 1 d G U P A 2
H9A H 0.678885 0.875763 -0.059073 0.100 Uiso 0.508(19) 1 calc R U P A 2
C10A C 0.7371(16) 1.0241(16) -0.0075(4) 0.083(6) Uani 0.508(19) 1 d G U P A 2
C11A C 0.811(2) 1.1425(18) -0.0318(7) 0.098(7) Uani 0.508(19) 1 d G U P A 2
H11A H 0.834339 1.205593 -0.007069 0.118 Uiso 0.508(19) 1 calc R U P A 2
N2A N 0.842(2) 1.1478(16) -0.1006(7) 0.166(12) Uani 0.508(19) 1 d G U P A 2
O4A O 0.7877(17) 1.0326(14) -0.1188(4) 0.121(6) Uani 0.508(19) 1 d G U P A 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 N7 1.928(3) . ?
Cu1 O2 1.959(3) . ?
Cu1 N8 2.004(3) . ?
Cu1 N6 2.015(3) . ?
Cu1 O3 2.238(3) . ?
Cu2 N4 1.928(3) . ?
Cu2 N1 1.971(3) . ?
Cu2 N5 2.011(4) . ?
Cu2 N3 2.020(3) . ?
Cu2 O1 2.225(3) . ?
O2 C1 1.260(5) . ?
O3 C2 1.258(5) . ?
O1 C1 1.236(5) . ?
N1 C2 1.326(5) . ?
N1 C3 1.415(6) . ?
O8 C30 1.213(5) . ?
O7 C29 1.222(5) . ?
N7 C29 1.366(5) . ?
N7 C30 1.379(5) . ?
O6 C18 1.206(5) . ?
N6 C24 1.332(5) . ?
N6 C28 1.366(5) . ?
N8 C35 1.340(5) . ?
N8 C31 1.347(5) . ?
O5 C17 1.220(5) . ?
N3 C12 1.321(6) . ?
N3 C16 1.356(5) . ?
N5 C23 1.328(6) . ?
N5 C19 1.344(5) . ?
N4 C17 1.362(6) . ?
N4 C18 1.373(6) . ?
C34 C33 1.374(6) . ?
C34 C35 1.391(6) . ?
C22 C23 1.373(7) . ?
C22 C21 1.377(8) . ?
C12 C13 1.389(6) . ?
C28 C27 1.362(6) . ?
C28 C29 1.514(6) . ?
C1 C2 1.556(5) . ?
C16 C15 1.384(6) . ?
C16 C17 1.512(7) . ?
C19 C20 1.371(7) . ?
C19 C18 1.520(6) . ?
C24 C25 1.374(6) . ?
C32 C31 1.380(6) . ?
C32 C33 1.392(6) . ?
C15 C14 1.374(7) . ?
C27 C26 1.382(6) . ?
C31 C30 1.507(6) . ?
C14 C13 1.386(7) . ?
C21 C20 1.383(7) . ?
C25 C26 1.390(7) . ?
C3 C8A 1.32(3) . ?
C3 C8 1.38(3) . ?
C3 C4 1.403(11) . ?
C3 C4A 1.430(15) . ?
C6 C7A 1.14(3) . ?
C6 C5 1.288(13) . ?
C6 C10A 1.448(9) . ?
C6 C10 1.458(11) . ?
C6 C7 1.513(16) . ?
C6 C5A 1.592(19) . ?
C8 C7 1.35(4) . ?
C4 C5 1.372(16) . ?
C9 C10 1.4200 . ?
C9 O4 1.4200 . ?
C10 C11 1.4200 . ?
C11 N2 1.4200 . ?
N2 O4 1.4200 . ?
C4A C5A 1.34(2) . ?
C8A C7A 1.42(4) . ?
C9A O4A 1.4200 . ?
C9A C10A 1.4200 . ?
C10A C11A 1.4200 . ?
C11A N2A 1.4200 . ?
N2A O4A 1.4200 . ?

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
N7 Cu1 O2 169.54(14) . . ?
N7 Cu1 N8 82.84(13) . . ?
O2 Cu1 N8 97.77(12) . . ?
N7 Cu1 N6 82.65(13) . . ?
O2 Cu1 N6 95.55(12) . . ?
N8 Cu1 N6 164.56(14) . . ?
N7 Cu1 O3 111.40(12) . . ?
O2 Cu1 O3 78.95(10) . . ?
N8 Cu1 O3 97.18(12) . . ?
N6 Cu1 O3 93.02(12) . . ?
N4 Cu2 N1 170.18(15) . . ?
N4 Cu2 N5 82.62(14) . . ?
N1 Cu2 N5 95.42(13) . . ?
N4 Cu2 N3 82.50(14) . . ?
N1 Cu2 N3 98.79(13) . . ?
N5 Cu2 N3 164.87(14) . . ?
N4 Cu2 O1 109.31(13) . . ?
N1 Cu2 O1 80.40(12) . . ?
N5 Cu2 O1 94.70(13) . . ?
N3 Cu2 O1 92.79(13) . . ?
C1 O2 Cu1 118.1(2) . . ?
C2 O3 Cu1 108.0(2) . . ?
C1 O1 Cu2 108.5(2) . . ?
C2 N1 C3 122.9(3) . . ?
C2 N1 Cu2 115.8(3) . . ?
C3 N1 Cu2 120.5(3) . . ?
C29 N7 C30 124.8(3) . . ?
C29 N7 Cu1 117.7(2) . . ?
C30 N7 Cu1 117.5(3) . . ?
C24 N6 C28 118.6(3) . . ?
C24 N6 Cu1 129.0(3) . . ?
C28 N6 Cu1 112.4(2) . . ?
C35 N8 C31 119.5(3) . . ?
C35 N8 Cu1 128.1(3) . . ?
C31 N8 Cu1 112.1(2) . . ?
C12 N3 C16 119.6(4) . . ?
C12 N3 Cu2 128.0(3) . . ?
C16 N3 Cu2 112.1(3) . . ?
C23 N5 C19 118.8(4) . . ?
C23 N5 Cu2 128.6(3) . . ?
C19 N5 Cu2 112.5(3) . . ?
C17 N4 C18 124.3(4) . . ?
C17 N4 Cu2 117.9(3) . . ?
C18 N4 Cu2 117.8(3) . . ?
C33 C34 C35 119.0(4) . . ?
C23 C22 C21 118.7(5) . . ?
N8 C35 C34 121.7(4) . . ?
N3 C12 C13 122.4(4) . . ?
C27 C28 N6 121.3(4) . . ?
C27 C28 C29 123.0(4) . . ?
N6 C28 C29 115.7(3) . . ?
O1 C1 O2 125.2(4) . . ?
O1 C1 C2 119.3(3) . . ?
O2 C1 C2 115.5(3) . . ?
N3 C16 C15 121.1(4) . . ?
N3 C16 C17 116.3(3) . . ?
C15 C16 C17 122.6(4) . . ?
N5 C19 C20 122.0(4) . . ?
N5 C19 C18 116.7(4) . . ?
C20 C19 C18 121.3(4) . . ?
O3 C2 N1 128.0(4) . . ?
O3 C2 C1 117.4(3) . . ?
N1 C2 C1 114.6(3) . . ?
O7 C29 N7 128.3(3) . . ?
O7 C29 C28 120.3(3) . . ?
N7 C29 C28 111.4(3) . . ?
N6 C24 C25 123.2(4) . . ?
C31 C32 C33 119.2(4) . . ?
N5 C23 C22 122.5(4) . . ?
C14 C15 C16 118.9(4) . . ?
O6 C18 N4 128.8(4) . . ?
O6 C18 C19 120.9(4) . . ?
N4 C18 C19 110.3(3) . . ?
C28 C27 C26 119.6(4) . . ?
N8 C31 C32 121.4(4) . . ?
N8 C31 C30 117.2(3) . . ?
C32 C31 C30 121.3(4) . . ?
O8 C30 N7 128.6(4) . . ?
O8 C30 C31 121.2(3) . . ?
N7 C30 C31 110.2(3) . . ?
C15 C14 C13 120.1(4) . . ?
C22 C21 C20 119.1(5) . . ?
O5 C17 N4 128.5(4) . . ?
O5 C17 C16 120.4(4) . . ?
N4 C17 C16 111.1(3) . . ?
C34 C33 C32 119.2(4) . . ?
C24 C25 C26 117.8(4) . . ?
C19 C20 C21 118.8(5) . . ?
C27 C26 C25 119.5(4) . . ?
C14 C13 C12 117.9(4) . . ?
C8 C3 C4 116.3(13) . . ?
C8A C3 N1 129.3(14) . . ?
C8 C3 N1 123.8(13) . . ?
C4 C3 N1 119.7(5) . . ?
C8A C3 C4A 115.9(15) . . ?
N1 C3 C4A 114.1(7) . . ?
C7A C6 C10A 131.7(14) . . ?
C5 C6 C10 128.7(10) . . ?
C5 C6 C7 116.4(10) . . ?
C10 C6 C7 113.0(11) . . ?
C7A C6 C5A 113.4(13) . . ?
C10A C6 C5A 114.4(9) . . ?
C7 C8 C3 123(2) . . ?
C5 C4 C3 120.8(9) . . ?
C6 C5 C4 124.3(9) . . ?
C8 C7 C6 117.7(17) . . ?
C10 C9 O4 108.0 . . ?
C9 C10 C11 108.0 . . ?
C9 C10 C6 120.1(11) . . ?
C11 C10 C6 131.9(11) . . ?
C10 C11 N2 108.0 . . ?
O4 N2 C11 108.0 . . ?
N2 O4 C9 108.0 . . ?
C5A C4A C3 121.9(12) . . ?
C3 C8A C7A 120(2) . . ?
C6 C7A C8A 130(2) . . ?
C4A C5A C6 116.9(12) . . ?
O4A C9A C10A 108.0 . . ?
C9A C10A C11A 108.0 . . ?
C9A C10A C6 129.5(9) . . ?
C11A C10A C6 122.1(10) . . ?
N2A C11A C10A 108.0 . . ?
O4A N2A C11A 108.0 . . ?
C9A O4A N2A 108.0 . . ?

_refine_diff_density_max         0.824
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.085

