# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ww
_database_code_depnum_ccdc_archive 'CCDC 2166017'
loop_
_audit_author_name
_audit_author_address
'li yanghua'
;Kun ming university of seience and technology
China
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;
_audit_creation_date             2021-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            {[Cu(m-bix)(FDC)(H2O)]?H2O]}n
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 Cu N4 O6, H2 O'
_chemical_formula_sum            'C20 H20 Cu N4 O7'
_chemical_formula_weight         491.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

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

_cell_length_a                   8.5793(10)
_cell_length_b                   10.0590(11)
_cell_length_c                   24.193(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.552(2)
_cell_angle_gamma                90
_cell_volume                     2085.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3322
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1040 before and 0.0383 after correction.
The Ratio of minimum to maximum transmission is 0.8466.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10336
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.014
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_min         1.685
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2984
_reflns_number_total             3667
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3667
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+2.5756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1334
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1W-H1WA
 0.86 with sigma of 0.02
 H1WB-O1W
 0.86 with sigma of 0.02
 H2WB-O2W
 0.86 with sigma of 0.02
 O2W-H2WA
 0.86 with sigma of 0.02
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C11(H11B,H11A)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.78776(5) 0.43041(4) 0.65415(2) 0.03248(18) Uani 1 1 d . . . . .
O1 O 0.8036(4) 0.2465(2) 0.62730(12) 0.0469(7) Uani 1 1 d . . . . .
O1W O 0.6708(3) 0.3880(3) 0.73579(11) 0.0512(8) Uani 1 1 d D . . . .
H1WA H 0.6846 0.3121 0.7501 0.077 Uiso 1 1 d DR . . . .
H1WB H 0.6939 0.4370 0.7634 0.077 Uiso 1 1 d DR . . . .
O2 O 0.7591(4) 0.1184(3) 0.70055(12) 0.0594(9) Uani 1 1 d . . . . .
O2W O 0.9945(8) -0.3459(7) 0.4652(2) 0.151(2) Uani 1 1 d D . . . .
H2WA H 1.0391 -0.4378 0.4564 0.226 Uiso 1 1 d DR . . . .
H2WB H 0.9893 -0.3593 0.5061 0.226 Uiso 1 1 d DR . . . .
O3 O 0.8051(3) -0.1030(2) 0.63637(10) 0.0296(5) Uani 1 1 d . . . . .
O4 O 0.8015(3) -0.3698(2) 0.65474(10) 0.0357(6) Uani 1 1 d . . . . .
O5 O 0.8587(3) -0.4100(2) 0.56689(12) 0.0436(7) Uani 1 1 d . . . . .
N1 N 0.4954(4) 0.9212(3) 0.81316(14) 0.0375(8) Uani 1 1 d . . . . .
N2 N 0.2904(4) 0.9555(4) 0.75788(15) 0.0451(9) Uani 1 1 d . . . . .
N3 N 0.3700(4) 0.5396(3) 0.57859(16) 0.0487(9) Uani 1 1 d . . . . .
N4 N 0.5808(4) 0.4451(3) 0.61453(13) 0.0381(8) Uani 1 1 d . . . . .
C1 C 0.3697(5) 0.8584(5) 0.83430(18) 0.0497(11) Uani 1 1 d . . . . .
H1 H 0.3711 0.8091 0.8668 0.060 Uiso 1 1 calc R . . . .
C2 C 0.2436(5) 0.8796(5) 0.80029(18) 0.0490(11) Uani 1 1 d . . . . .
H2 H 0.1432 0.8480 0.8050 0.059 Uiso 1 1 calc R . . . .
C3 C 0.4426(5) 0.9793(5) 0.76760(19) 0.0496(11) Uani 1 1 d . . . . .
H3 H 0.5034 1.0306 0.7449 0.059 Uiso 1 1 calc R . . . .
C4 C 0.1924(5) 0.9996(6) 0.7095(2) 0.0613(13) Uani 1 1 d . . . . .
H4A H 0.1901 1.0960 0.7084 0.074 Uiso 1 1 calc R . . . .
H4B H 0.0865 0.9683 0.7132 0.074 Uiso 1 1 calc R . . . .
C5 C 0.2530(5) 0.9481(5) 0.65650(18) 0.0482(11) Uani 1 1 d . . . . .
C6 C 0.2190(5) 0.8201(5) 0.6379(2) 0.0533(12) Uani 1 1 d . . . . .
H6 H 0.1539 0.7670 0.6583 0.064 Uiso 1 1 calc R . . . .
C7 C 0.2788(5) 0.7690(5) 0.5901(2) 0.0525(12) Uani 1 1 d . . . . .
C8 C 0.3759(6) 0.8496(5) 0.5607(2) 0.0589(12) Uani 1 1 d . . . . .
H8 H 0.4186 0.8172 0.5287 0.071 Uiso 1 1 calc R . . . .
C9 C 0.4104(6) 0.9768(5) 0.5780(2) 0.0621(13) Uani 1 1 d . . . . .
H9 H 0.4754 1.0297 0.5574 0.075 Uiso 1 1 calc R . . . .
C10 C 0.3498(6) 1.0263(5) 0.6252(2) 0.0549(12) Uani 1 1 d . . . . .
H10 H 0.3735 1.1126 0.6365 0.066 Uiso 1 1 calc R . . . .
C11 C 0.2400(6) 0.6313(5) 0.5701(3) 0.0764(17) Uani 1 1 d . . . . .
H11B H 0.1514 0.5983 0.5895 0.092 Uiso 1 1 calc R . . . .
H11A H 0.2103 0.6347 0.5309 0.092 Uiso 1 1 calc R . . . .
C12 C 0.4883(5) 0.5493(4) 0.61617(18) 0.0447(10) Uani 1 1 d . . . . .
H12 H 0.5033 0.6204 0.6404 0.054 Uiso 1 1 calc R . . . .
C13 C 0.3865(6) 0.4223(5) 0.5519(2) 0.0570(12) Uani 1 1 d . . . . .
H13 H 0.3206 0.3878 0.5239 0.068 Uiso 1 1 calc R . . . .
C14 C 0.5167(6) 0.3657(4) 0.57380(18) 0.0499(11) Uani 1 1 d . . . . .
H14 H 0.5572 0.2845 0.5629 0.060 Uiso 1 1 calc R . . . .
C15 C 0.7910(4) 0.1371(4) 0.65218(16) 0.0351(9) Uani 1 1 d . . . . .
C16 C 0.8186(4) 0.0221(3) 0.61480(15) 0.0297(8) Uani 1 1 d . . . . .
C17 C 0.8527(5) 0.0153(4) 0.56137(17) 0.0405(9) Uani 1 1 d . . . . .
H17 H 0.8684 0.0866 0.5378 0.049 Uiso 1 1 calc R . . . .
C18 C 0.8603(5) -0.1220(4) 0.54771(16) 0.0396(9) Uani 1 1 d . . . . .
H18 H 0.8804 -0.1579 0.5133 0.048 Uiso 1 1 calc R . . . .
C19 C 0.8330(4) -0.1893(3) 0.59386(14) 0.0278(8) Uani 1 1 d . . . . .
C20 C 0.8305(4) -0.3338(3) 0.60576(16) 0.0313(8) 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
Cu1 O1 1.967(3) . ?
Cu1 O1W 2.295(3) . ?
Cu1 O4 2.013(2) 1_565 ?
Cu1 N1 1.991(3) 2_646 ?
Cu1 N4 1.985(3) . ?
O1 C15 1.262(5) . ?
O1W H1WA 0.8449 . ?
O1W H1WB 0.8464 . ?
O2 C15 1.228(5) . ?
O2W H2WA 1.0264 . ?
O2W H2WB 1.0004 . ?
O3 C16 1.369(4) . ?
O3 C19 1.375(4) . ?
O4 Cu1 2.013(2) 1_545 ?
O4 C20 1.274(4) . ?
O5 C20 1.245(4) . ?
N1 Cu1 1.991(3) 2_656 ?
N1 C1 1.369(5) . ?
N1 C3 1.310(5) . ?
N2 C2 1.354(5) . ?
N2 C3 1.339(5) . ?
N2 C4 1.479(6) . ?
N3 C11 1.455(6) . ?
N3 C12 1.335(5) . ?
N3 C13 1.356(6) . ?
N4 C12 1.316(5) . ?
N4 C14 1.365(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.347(6) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.497(7) . ?
C5 C6 1.391(7) . ?
C5 C10 1.391(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(7) . ?
C7 C8 1.382(7) . ?
C7 C11 1.500(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(7) . ?
C10 H10 0.9300 . ?
C11 H11B 0.9700 . ?
C11 H11A 0.9700 . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.341(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.494(5) . ?
C16 C17 1.340(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.422(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.336(5) . ?
C19 C20 1.482(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1W 98.55(12) . . ?
O1 Cu1 O4 159.42(11) . 1_565 ?
O1 Cu1 N1 90.61(13) . 2_646 ?
O1 Cu1 N4 89.08(13) . . ?
O4 Cu1 O1W 101.95(11) 1_565 . ?
N1 Cu1 O1W 94.94(12) 2_646 . ?
N1 Cu1 O4 89.42(12) 2_646 1_565 ?
N4 Cu1 O1W 90.77(12) . . ?
N4 Cu1 O4 88.86(11) . 1_565 ?
N4 Cu1 N1 174.26(13) . 2_646 ?
C15 O1 Cu1 130.9(3) . . ?
Cu1 O1W H1WA 117.6 . . ?
Cu1 O1W H1WB 118.4 . . ?
H1WA O1W H1WB 100.3 . . ?
H2WA O2W H2WB 96.8 . . ?
C16 O3 C19 105.9(3) . . ?
C20 O4 Cu1 106.9(2) . 1_545 ?
C1 N1 Cu1 127.7(3) . 2_656 ?
C3 N1 Cu1 126.5(3) . 2_656 ?
C3 N1 C1 105.8(4) . . ?
C2 N2 C4 126.3(4) . . ?
C3 N2 C2 106.7(4) . . ?
C3 N2 C4 127.0(4) . . ?
C12 N3 C11 127.2(4) . . ?
C12 N3 C13 107.2(4) . . ?
C13 N3 C11 125.5(4) . . ?
C12 N4 Cu1 124.9(3) . . ?
C12 N4 C14 105.3(4) . . ?
C14 N4 Cu1 128.9(3) . . ?
N1 C1 H1 125.6 . . ?
C2 C1 N1 108.9(4) . . ?
C2 C1 H1 125.6 . . ?
N2 C2 H2 126.4 . . ?
C1 C2 N2 107.2(4) . . ?
C1 C2 H2 126.4 . . ?
N1 C3 N2 111.4(4) . . ?
N1 C3 H3 124.3 . . ?
N2 C3 H3 124.3 . . ?
N2 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
N2 C4 C5 111.6(4) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 C10 118.0(4) . . ?
C10 C5 C4 120.6(5) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.2(4) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C11 121.8(5) . . ?
C8 C7 C6 117.8(4) . . ?
C8 C7 C11 120.4(5) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(5) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 H10 119.8 . . ?
C9 C10 C5 120.4(5) . . ?
C9 C10 H10 119.8 . . ?
N3 C11 C7 112.5(4) . . ?
N3 C11 H11B 109.1 . . ?
N3 C11 H11A 109.1 . . ?
C7 C11 H11B 109.1 . . ?
C7 C11 H11A 109.1 . . ?
H11B C11 H11A 107.8 . . ?
N3 C12 H12 124.4 . . ?
N4 C12 N3 111.3(4) . . ?
N4 C12 H12 124.4 . . ?
N3 C13 H13 126.7 . . ?
C14 C13 N3 106.5(4) . . ?
C14 C13 H13 126.7 . . ?
N4 C14 H14 125.1 . . ?
C13 C14 N4 109.8(4) . . ?
C13 C14 H14 125.1 . . ?
O1 C15 C16 111.6(3) . . ?
O2 C15 O1 128.0(4) . . ?
O2 C15 C16 120.4(3) . . ?
O3 C16 C15 117.6(3) . . ?
C17 C16 O3 110.3(3) . . ?
C17 C16 C15 132.1(3) . . ?
C16 C17 H17 126.6 . . ?
C16 C17 C18 106.7(3) . . ?
C18 C17 H17 126.6 . . ?
C17 C18 H18 126.7 . . ?
C19 C18 C17 106.6(3) . . ?
C19 C18 H18 126.7 . . ?
O3 C19 C20 118.0(3) . . ?
C18 C19 O3 110.4(3) . . ?
C18 C19 C20 131.6(3) . . ?
O4 C20 C19 117.7(3) . . ?
O5 C20 O4 125.5(3) . . ?
O5 C20 C19 116.9(3) . . ?

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

data_ww_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2166018'
loop_
_audit_author_name
_audit_author_address
'li yanghua'
;Kun ming university of seience and technology
China
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;
_audit_creation_date             2021-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            {[Cu2(DAP)4(NIP)2]?DMF]}n
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H46 Cu2 N10 O12, 0.5(C6 H14 N2 O2)'
_chemical_formula_sum            'C47 H53 Cu2 N11 O13'
_chemical_formula_weight         1107.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

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

_cell_length_a                   26.8482(18)
_cell_length_b                   10.3399(7)
_cell_length_c                   22.165(2)
_cell_angle_alpha                90
_cell_angle_beta                 125.8090(10)
_cell_angle_gamma                90
_cell_volume                     4990.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3140
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0707 before and 0.0390 after correction.
The Ratio of minimum to maximum transmission is 0.9140.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12419
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.871
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3325
_reflns_number_total             4395
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4395
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0801P)²+8.3277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1467
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C23, N6, C24, C25, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C23 \\sim N6 \\sim C24 \\sim C25 \\sim O7: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(N6) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
4. Others
 Fixed Sof: C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C23(0.5) H23(0.5) C25(0.5)
 H25A(0.5) H25B(0.5) H25C(0.5) O7(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C17(H17), C9(H9), C8(H8), C19(H19), C1(H1), C4(H4), C5(H5),
 C12(H12), C2(H2), C11(H11), C23(H23)
5.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C13(H13A,H13B,H13C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.67693(2) 0.09430(4) 0.47532(3) 0.03083(18) Uani 1 1 d . . . . .
O2 O 0.65049(13) 0.2756(2) 0.46950(17) 0.0407(7) Uani 1 1 d . . . . .
O3 O 0.67807(13) 0.8972(2) 0.47241(16) 0.0394(7) Uani 1 1 d . . . . .
O1 O 0.71917(13) 0.4099(2) 0.47703(18) 0.0443(7) Uani 1 1 d . . . . .
O4 O 0.58617(14) 0.9505(3) 0.44183(19) 0.0505(8) Uani 1 1 d . . . . .
N1 N 0.70000(15) 0.0862(3) 0.57914(19) 0.0344(7) Uani 1 1 d . . . . .
N3 N 0.64772(15) 0.1058(3) 0.36970(19) 0.0355(8) Uani 1 1 d . . . . .
C21 C 0.64694(16) 0.6264(3) 0.46014(19) 0.0265(8) Uani 1 1 d . . . . .
H21 H 0.6851 0.6443 0.4702 0.032 Uiso 1 1 calc R . . . .
C16 C 0.62855(16) 0.4976(3) 0.45543(19) 0.0250(8) Uani 1 1 d . . . . .
O6 O 0.45877(18) 0.4370(4) 0.4108(3) 0.0966(16) Uani 1 1 d . . . . .
C20 C 0.60865(17) 0.7276(3) 0.4499(2) 0.0281(8) Uani 1 1 d . . . . .
C15 C 0.67071(17) 0.3863(3) 0.46856(19) 0.0279(8) Uani 1 1 d . . . . .
C17 C 0.57188(17) 0.4717(3) 0.4408(2) 0.0308(8) Uani 1 1 d . . . . .
H17 H 0.5592 0.3869 0.4381 0.037 Uiso 1 1 calc R . . . .
C9 C 0.66266(19) 0.1838(4) 0.2796(2) 0.0405(10) Uani 1 1 d . . . . .
H9 H 0.6873 0.2306 0.2705 0.049 Uiso 1 1 calc R . . . .
N2 N 0.74891(19) 0.0738(4) 0.7962(2) 0.0508(10) Uani 1 1 d . . . . .
C8 C 0.67974(19) 0.1720(4) 0.3509(2) 0.0395(10) Uani 1 1 d . . . . .
H8 H 0.7158 0.2124 0.3887 0.047 Uiso 1 1 calc R . . . .
N4 N 0.59111(18) 0.1336(4) 0.1495(2) 0.0544(10) Uani 1 1 d . . . . .
C19 C 0.55189(18) 0.7009(4) 0.4343(2) 0.0352(9) Uani 1 1 d . . . . .
H19 H 0.5256 0.7678 0.4268 0.042 Uiso 1 1 calc R . . . .
C18 C 0.53457(18) 0.5743(4) 0.4301(2) 0.0365(9) Uani 1 1 d . . . . .
C1 C 0.74876(18) 0.0189(4) 0.6336(2) 0.0376(9) Uani 1 1 d . . . . .
H1 H 0.7723 -0.0252 0.6220 0.045 Uiso 1 1 calc R . . . .
N5 N 0.47427(18) 0.5483(4) 0.4137(3) 0.0652(12) Uani 1 1 d . . . . .
C4 C 0.6800(2) 0.1442(4) 0.6677(2) 0.0425(10) Uani 1 1 d . . . . .
H4 H 0.6546 0.1870 0.6769 0.051 Uiso 1 1 calc R . . . .
C10 C 0.60856(19) 0.1262(4) 0.2201(2) 0.0400(10) Uani 1 1 d . . . . .
C3 C 0.73276(19) 0.0759(4) 0.7262(2) 0.0389(10) Uani 1 1 d . . . . .
C5 C 0.66692(19) 0.1464(4) 0.5985(2) 0.0403(10) Uani 1 1 d . . . . .
H5 H 0.6326 0.1930 0.5619 0.048 Uiso 1 1 calc R . . . .
C22 C 0.62531(19) 0.8692(3) 0.4551(2) 0.0332(9) Uani 1 1 d . . . . .
C12 C 0.5950(2) 0.0525(5) 0.3125(3) 0.0522(12) Uani 1 1 d . . . . .
H12 H 0.5711 0.0071 0.3233 0.063 Uiso 1 1 calc R . . . .
C2 C 0.76587(19) 0.0111(4) 0.7047(2) 0.0422(10) Uani 1 1 d . . . . .
H2 H 0.8000 -0.0379 0.7395 0.051 Uiso 1 1 calc R . . . .
C11 C 0.5741(2) 0.0608(5) 0.2394(3) 0.0585(13) Uani 1 1 d . . . . .
H11 H 0.5369 0.0228 0.2025 0.070 Uiso 1 1 calc R . . . .
O5 O 0.44192(19) 0.6391(4) 0.4052(3) 0.1082(18) Uani 1 1 d . . . . .
C14 C 0.6286(2) 0.1934(5) 0.1308(3) 0.0546(12) Uani 1 1 d . . . . .
H14A H 0.6214 0.2850 0.1256 0.082 Uiso 1 1 calc GR . . . .
H14B H 0.6184 0.1583 0.0847 0.082 Uiso 1 1 calc GR . . . .
H14C H 0.6711 0.1769 0.1695 0.082 Uiso 1 1 calc GR . . . .
C6 C 0.8005(2) -0.0049(5) 0.8541(3) 0.0653(14) Uani 1 1 d . . . . .
H6A H 0.7991 -0.0883 0.8341 0.098 Uiso 1 1 calc GR . . . .
H6B H 0.7978 -0.0152 0.8951 0.098 Uiso 1 1 calc GR . . . .
H6C H 0.8385 0.0372 0.8709 0.098 Uiso 1 1 calc GR . . . .
C7 C 0.7176(3) 0.1489(5) 0.8194(3) 0.0645(14) Uani 1 1 d . . . . .
H7A H 0.7298 0.2379 0.8249 0.097 Uiso 1 1 calc GR . . . .
H7B H 0.7280 0.1166 0.8661 0.097 Uiso 1 1 calc GR . . . .
H7C H 0.6740 0.1423 0.7826 0.097 Uiso 1 1 calc GR . . . .
C13 C 0.5331(3) 0.0838(8) 0.0881(3) 0.103(3) Uani 1 1 d . . . . .
H13A H 0.5333 -0.0088 0.0911 0.154 Uiso 1 1 calc GR . . . .
H13B H 0.5265 0.1090 0.0422 0.154 Uiso 1 1 calc GR . . . .
H13C H 0.5008 0.1180 0.0900 0.154 Uiso 1 1 calc GR . . . .
N6 N 0.5000 0.553(2) 0.2500 0.160(4) Uani 1 2 d S TU P . .
C24 C 0.4672(11) 0.449(3) 0.2455(9) 0.159(7) Uani 0.5 1 d . U . A -1
H24A H 0.4745 0.3774 0.2240 0.238 Uiso 0.5 1 calc GR . . A -1
H24B H 0.4242 0.4700 0.2148 0.238 Uiso 0.5 1 calc GR . . A -1
H24C H 0.4795 0.4259 0.2944 0.238 Uiso 0.5 1 calc GR . . A -1
C23 C 0.5658(12) 0.517(3) 0.2588(11) 0.146(6) Uani 0.5 1 d . U . A -1
H23 H 0.5813 0.4353 0.2618 0.175 Uiso 0.5 1 calc R . . A -1
C25 C 0.4795(12) 0.675(2) 0.2485(13) 0.168(8) Uani 0.5 1 d . U . A -1
H25A H 0.4354 0.6762 0.2168 0.252 Uiso 0.5 1 calc GR . . A -1
H25B H 0.4948 0.7345 0.2296 0.252 Uiso 0.5 1 calc GR . . A -1
H25C H 0.4940 0.7003 0.2979 0.252 Uiso 0.5 1 calc GR . . A -1
O7 O 0.5929(7) 0.6391(19) 0.2607(7) 0.187(6) Uani 0.5 1 d . U . A -1


_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 O2 1.982(3) . ?
Cu1 O3 2.040(2) 1_545 ?
Cu1 O1 2.335(3) 7_656 ?
Cu1 N1 2.004(3) . ?
Cu1 N3 1.990(3) . ?
O2 C15 1.272(4) . ?
O3 Cu1 2.040(2) 1_565 ?
O3 C22 1.265(5) . ?
O1 Cu1 2.335(3) 7_656 ?
O1 C15 1.226(4) . ?
O4 C22 1.240(5) . ?
N1 C1 1.344(5) . ?
N1 C5 1.344(5) . ?
N3 C8 1.341(5) . ?
N3 C12 1.347(5) . ?
C21 H21 0.9300 . ?
C21 C16 1.403(5) . ?
C21 C20 1.389(5) . ?
C16 C15 1.518(5) . ?
C16 C17 1.384(5) . ?
O6 N5 1.212(5) . ?
C20 C19 1.379(5) . ?
C20 C22 1.515(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.370(6) . ?
C9 C10 1.400(6) . ?
N2 C3 1.345(5) . ?
N2 C6 1.466(6) . ?
N2 C7 1.443(6) . ?
C8 H8 0.9300 . ?
N4 C10 1.348(6) . ?
N4 C14 1.435(6) . ?
N4 C13 1.436(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.374(5) . ?
C18 N5 1.462(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.361(6) . ?
N5 O5 1.216(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.427(6) . ?
C4 C5 1.358(6) . ?
C10 C11 1.399(6) . ?
C3 C2 1.400(6) . ?
C5 H5 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.374(6) . ?
C2 H2 0.9300 . ?
C11 H11 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N6 C24 1.35(2) . ?
N6 C23 1.70(3) . ?
N6 C25 1.37(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23 0.9300 . ?
C23 O7 1.44(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O3 162.64(11) . 1_545 ?
O2 Cu1 O1 109.56(11) . 7_656 ?
O2 Cu1 N1 88.43(12) . . ?
O2 Cu1 N3 89.28(12) . . ?
O3 Cu1 O1 87.68(10) 1_545 7_656 ?
N1 Cu1 O3 89.67(12) . 1_545 ?
N1 Cu1 O1 89.71(12) . 7_656 ?
N3 Cu1 O3 91.44(12) . 1_545 ?
N3 Cu1 O1 94.44(12) . 7_656 ?
N3 Cu1 N1 175.74(13) . . ?
C15 O2 Cu1 135.4(3) . . ?
C22 O3 Cu1 101.7(2) . 1_565 ?
C15 O1 Cu1 161.1(3) . 7_656 ?
C1 N1 Cu1 122.5(3) . . ?
C1 N1 C5 115.5(4) . . ?
C5 N1 Cu1 122.0(3) . . ?
C8 N3 Cu1 120.8(3) . . ?
C8 N3 C12 115.4(4) . . ?
C12 N3 Cu1 123.8(3) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C16 120.6(3) . . ?
C21 C16 C15 121.0(3) . . ?
C17 C16 C21 119.5(3) . . ?
C17 C16 C15 119.5(3) . . ?
C21 C20 C22 123.9(3) . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 C22 116.5(3) . . ?
O2 C15 C16 114.1(3) . . ?
O1 C15 O2 127.0(3) . . ?
O1 C15 C16 118.9(3) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 H17 120.7 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(4) . . ?
C10 C9 H9 119.7 . . ?
C3 N2 C6 121.4(4) . . ?
C3 N2 C7 122.7(4) . . ?
C7 N2 C6 115.9(4) . . ?
N3 C8 C9 124.1(4) . . ?
N3 C8 H8 117.9 . . ?
C9 C8 H8 117.9 . . ?
C10 N4 C14 122.3(4) . . ?
C10 N4 C13 121.9(4) . . ?
C14 N4 C13 115.8(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 C20 119.2(3) . . ?
C18 C19 H19 120.4 . . ?
C17 C18 N5 119.2(3) . . ?
C19 C18 C17 122.5(3) . . ?
C19 C18 N5 118.2(4) . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C2 124.2(4) . . ?
C2 C1 H1 117.9 . . ?
O6 N5 C18 118.9(4) . . ?
O6 N5 O5 122.2(4) . . ?
O5 N5 C18 118.9(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.8(4) . . ?
N4 C10 C9 122.2(4) . . ?
N4 C10 C11 122.6(4) . . ?
C11 C10 C9 115.2(4) . . ?
N2 C3 C4 122.3(4) . . ?
N2 C3 C2 123.0(4) . . ?
C2 C3 C4 114.7(4) . . ?
N1 C5 C4 124.7(4) . . ?
N1 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
O3 C22 C20 118.2(3) . . ?
O4 C22 O3 124.1(3) . . ?
O4 C22 C20 117.7(3) . . ?
N3 C12 H12 117.9 . . ?
N3 C12 C11 124.3(4) . . ?
C11 C12 H12 117.9 . . ?
C1 C2 C3 120.9(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.9 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C24 N6 C23 115(2) . . ?
C24 N6 C25 119.6(14) . . ?
C25 N6 C23 125(2) . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C23 H23 126.6 . . ?
O7 C23 N6 107(2) . . ?
O7 C23 H23 126.6 . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
