# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_R_293K
_database_code_depnum_ccdc_archive 'CCDC 1950605'
loop_
_audit_author_name
_audit_author_address
'Zhong-Xia Wang'
;Nanchang University
China
;
_audit_update_record             
;
2019-09-17 deposited with the CCDC.	2019-10-21 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         'C24 H16 Cu N4 O4 Se, C3 H8 O2'
_chemical_formula_sum            'C27 H24 Cu N4 O6 Se'
_chemical_formula_weight         643.00

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   10.960(7)
_cell_length_b                   11.018(7)
_cell_length_c                   12.933(9)
_cell_angle_alpha                101.979(4)
_cell_angle_beta                 113.103(7)
_cell_angle_gamma                106.145(5)
_cell_volume                     1288.2(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4167
_cell_measurement_theta_min      2.3401
_cell_measurement_theta_max      27.4739

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             650
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    2.312
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_process_details   'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14137
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.340
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11215
_reflns_number_gt                9938
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.994

_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 1.171.40.14e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.070(12)
_chemical_absolute_configuration R
_refine_ls_number_reflns         11215
_refine_ls_number_parameters     699
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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
Se1 Se 2.31037(6) 2.77439(6) 0.85020(6) 0.02814(17) Uani 1 1 d . . . . .
Cu1 Cu 2.04365(8) 2.54339(8) 0.84273(7) 0.0293(2) Uani 1 1 d . . . . .
N2 N 1.9961(6) 2.5477(6) 0.9837(5) 0.0299(14) Uani 1 1 d . . . . .
N4 N 2.1602(6) 2.4327(6) 0.8846(5) 0.0280(13) Uani 1 1 d . . . . .
N3 N 1.8967(6) 2.3489(6) 0.6950(5) 0.0321(14) Uani 1 1 d . . . . .
N1 N 1.8942(6) 2.6211(6) 0.7957(6) 0.0297(13) Uani 1 1 d . . . . .
C11 C 1.8215(7) 2.6144(7) 0.8607(6) 0.0237(14) Uani 1 1 d . . . . .
O3 O 2.3882(6) 2.7611(5) 0.7665(5) 0.0375(12) Uani 1 1 d . . . . .
O4 O 2.1491(5) 2.6470(5) 0.7772(4) 0.0407(12) Uani 1 1 d . . . . .
C20 C 2.0889(8) 2.2968(7) 0.8144(7) 0.0306(16) Uani 1 1 d . . . . .
O2 O 2.2937(6) 2.9193(6) 0.8742(5) 0.0491(15) Uani 1 1 d . . . . .
C23 C 1.7312(9) 2.6952(9) 0.6683(7) 0.0394(19) Uani 1 1 d . . . . .
H23A H 1.7037 2.7246 0.6035 0.047 Uiso 1 1 calc R U . . .
C29 C 1.8787(7) 2.5767(7) 0.9635(6) 0.0294(15) Uani 1 1 d . . . . .
C31 C 1.6348(8) 2.6415(9) 0.9096(7) 0.0379(18) Uani 1 1 d . . . . .
H31A H 1.5530 2.6608 0.8911 0.045 Uiso 1 1 calc R U . . .
C32 C 2.2890(9) 2.2507(9) 0.9401(8) 0.041(2) Uani 1 1 d . . . . .
H32A H 2.3319 2.1912 0.9602 0.049 Uiso 1 1 calc R U . . .
C33 C 1.8751(9) 2.1165(8) 0.6360(7) 0.0373(18) Uani 1 1 d . . . . .
C34 C 1.7004(8) 2.6459(8) 0.8319(7) 0.0345(17) Uani 1 1 d . . . . .
C36 C 1.8149(8) 2.5762(8) 1.0379(7) 0.0338(17) Uani 1 1 d . . . . .
C37 C 1.8482(8) 2.6603(8) 0.7022(7) 0.0353(17) Uani 1 1 d . . . . .
H37A H 1.8974 2.6644 0.6577 0.042 Uiso 1 1 calc R U . . .
O1 O 2.4048(6) 2.7620(5) 0.9788(4) 0.0420(13) Uani 1 1 d . . . . .
C41 C 2.3582(9) 2.3862(9) 1.0081(8) 0.042(2) Uani 1 1 d . . . . .
H41A H 2.4495 2.4195 1.0746 0.051 Uiso 1 1 calc R U . . .
C46 C 1.6548(8) 2.6861(9) 0.7320(7) 0.0404(19) Uani 1 1 d . . . . .
H46A H 1.5735 2.7065 0.7086 0.049 Uiso 1 1 calc R U . . .
C50 C 2.1496(8) 2.2029(8) 0.8380(7) 0.0349(17) Uani 1 1 d . . . . .
C51 C 2.0709(10) 2.0637(9) 0.7605(8) 0.044(2) Uani 1 1 d . . . . .
H51A H 2.1098 2.0005 0.7764 0.053 Uiso 1 1 calc R U . . .
C52 C 1.7705(8) 2.3128(9) 0.5980(7) 0.045(2) Uani 1 1 d . . . . .
H52A H 1.7351 2.3783 0.5829 0.054 Uiso 1 1 calc R U . . .
C53 C 1.9404(10) 2.0246(9) 0.6645(8) 0.043(2) Uani 1 1 d . . . . .
H53A H 1.8909 1.9338 0.6149 0.052 Uiso 1 1 calc R U . . .
C57 C 1.9515(8) 2.2558(8) 0.7144(6) 0.0299(15) Uani 1 1 d . . . . .
C58 C 1.7428(10) 2.0816(10) 0.5347(8) 0.048(2) Uani 1 1 d . . . . .
H58A H 1.6916 1.9934 0.4794 0.057 Uiso 1 1 calc R U . . .
C67 C 1.6893(9) 2.6105(9) 1.0062(8) 0.040(2) Uani 1 1 d . . . . .
H67A H 1.6461 2.6105 1.0554 0.048 Uiso 1 1 calc R U . . .
C68 C 1.8791(9) 2.5450(9) 1.1412(8) 0.042(2) Uani 1 1 d . . . . .
H68A H 1.8389 2.5411 1.1925 0.051 Uiso 1 1 calc R U . . .
C69 C 2.0557(8) 2.5199(9) 1.0837(7) 0.0413(19) Uani 1 1 d . . . . .
H69A H 2.1365 2.4994 1.0995 0.050 Uiso 1 1 calc R U . . .
C71 C 1.6896(9) 2.1780(9) 0.5180(8) 0.050(2) Uani 1 1 d . . . . .
H71A H 1.5992 2.1544 0.4533 0.060 Uiso 1 1 calc R U . . .
C74 C 2.0006(10) 2.5205(10) 1.1651(7) 0.048(2) Uani 1 1 d . . . . .
H74A H 2.0470 2.5043 1.2350 0.058 Uiso 1 1 calc R U . . .
C75 C 2.2917(9) 2.4748(8) 0.9776(7) 0.0390(19) Uani 1 1 d . . . . .
H75A H 2.3414 2.5666 1.0241 0.047 Uiso 1 1 calc R U . . .
Se3 Se 0.72437(7) 0.69704(6) 0.35450(6) 0.02883(17) Uani 1 1 d . . . . .
Cu2 Cu 0.94560(8) 0.95160(8) 0.33791(8) 0.0296(2) Uani 1 1 d . . . . .
N7 N 1.1007(6) 0.8782(6) 0.3835(5) 0.0288(13) Uani 1 1 d . . . . .
N6 N 0.8205(6) 1.0531(6) 0.2882(6) 0.0315(14) Uani 1 1 d . . . . .
N8 N 0.9905(6) 0.9437(6) 0.1867(6) 0.0319(14) Uani 1 1 d . . . . .
N5 N 1.0832(6) 1.1390(6) 0.4735(5) 0.0318(14) Uani 1 1 d . . . . .
O7 O 0.7771(5) 0.7837(5) 0.2784(4) 0.0426(13) Uani 1 1 d . . . . .
C14 C 0.8880(7) 1.1894(7) 0.3537(6) 0.0266(14) Uani 1 1 d . . . . .
C16 C 1.1057(7) 0.9106(7) 0.2075(6) 0.0281(15) Uani 1 1 d . . . . .
C17 C 1.1665(7) 0.8798(7) 0.3143(7) 0.0325(16) Uani 1 1 d . . . . .
C21 C 1.1026(9) 1.3727(8) 0.5287(7) 0.0367(18) Uani 1 1 d . . . . .
C24 C 1.2722(9) 0.8114(9) 0.5125(8) 0.043(2) Uani 1 1 d . . . . .
H24A H 1.3076 0.7912 0.5820 0.052 Uiso 1 1 calc R U . . .
C25 C 1.0332(9) 1.4620(8) 0.4991(8) 0.0395(19) Uani 1 1 d . . . . .
H25A H 1.0801 1.5530 0.5482 0.047 Uiso 1 1 calc R U . . .
C26 C 1.1677(8) 0.9046(8) 0.1301(7) 0.0360(18) Uani 1 1 d . . . . .
C28 C 1.2862(8) 0.8447(8) 0.3403(7) 0.0348(17) Uani 1 1 d . . . . .
C35 C 0.9019(9) 1.4189(8) 0.4024(7) 0.0392(19) Uani 1 1 d . . . . .
H35A H 0.8615 1.4807 0.3847 0.047 Uiso 1 1 calc R U . . .
C38 C 0.9306(9) 0.9679(9) 0.0872(7) 0.042(2) Uani 1 1 d . . . . .
H38A H 0.8502 0.9889 0.0718 0.050 Uiso 1 1 calc R U . . .
O6 O 0.6071(6) 0.7402(6) 0.3828(6) 0.0529(16) Uani 1 1 d . . . . .
C42 C 1.1000(10) 0.9330(9) 0.0264(8) 0.046(2) Uani 1 1 d . . . . .
H42A H 1.1363 0.9309 -0.0277 0.055 Uiso 1 1 calc R U . . .
C43 C 0.6892(8) 1.0064(9) 0.1959(7) 0.0380(18) Uani 1 1 d . . . . .
H43A H 0.6422 0.9139 0.1521 0.046 Uiso 1 1 calc R U . . .
C44 C 0.6180(9) 1.0888(9) 0.1612(8) 0.046(2) Uani 1 1 d . . . . .
H44A H 0.5261 1.0526 0.0950 0.055 Uiso 1 1 calc R U . . .
C45 C 0.8240(9) 1.2784(8) 0.3267(7) 0.0340(17) Uani 1 1 d . . . . .
C48 C 1.0289(8) 1.2351(7) 0.4549(7) 0.0294(15) Uani 1 1 d . . . . .
C54 C 1.3390(9) 0.8105(9) 0.4425(8) 0.043(2) Uani 1 1 d . . . . .
H54A H 1.4184 0.7873 0.4627 0.051 Uiso 1 1 calc R U . . .
C55 C 1.1506(8) 0.8429(8) 0.4788(7) 0.0382(18) Uani 1 1 d . . . . .
H55A H 1.1031 0.8390 0.5247 0.046 Uiso 1 1 calc R U . . .
O5 O 0.8665(6) 0.7263(6) 0.4812(4) 0.0471(14) Uani 1 1 d . . . . .
C59 C 1.2372(9) 1.4101(9) 0.6276(8) 0.045(2) Uani 1 1 d . . . . .
H59A H 1.2914 1.5005 0.6776 0.054 Uiso 1 1 calc R U . . .
C62 C 1.2108(8) 1.1802(8) 0.5710(7) 0.042(2) Uani 1 1 d . . . . .
H62A H 1.2496 1.1168 0.5867 0.050 Uiso 1 1 calc R U . . .
C63 C 1.3481(9) 0.8445(10) 0.2604(9) 0.049(2) Uani 1 1 d . . . . .
H63A H 1.4298 0.8250 0.2785 0.059 Uiso 1 1 calc R U . . .
C64 C 1.2890(9) 0.8722(10) 0.1593(8) 0.046(2) Uani 1 1 d . . . . .
H64A H 1.3297 0.8697 0.1083 0.055 Uiso 1 1 calc R U . . .
C65 C 1.2894(9) 1.3153(9) 0.6512(8) 0.048(2) Uani 1 1 d . . . . .
H65A H 1.3764 1.3394 0.7198 0.058 Uiso 1 1 calc R U . . .
C66 C 0.6858(9) 1.2240(9) 0.2264(8) 0.046(2) Uani 1 1 d . . . . .
H66A H 0.6400 1.2809 0.2043 0.055 Uiso 1 1 calc R U . . .
C70 C 0.9819(10) 0.9637(9) 0.0036(7) 0.045(2) Uani 1 1 d . . . . .
H70A H 0.9367 0.9814 -0.0657 0.054 Uiso 1 1 calc R U . . .
O8 O 0.6513(6) 0.5384(5) 0.2704(5) 0.0408(13) Uani 1 1 d . . . . .
O10 O 1.4104(7) 2.0823(7) 0.7687(6) 0.068(2) Uani 1 1 d . . . . .
H10C H 1.3776 2.0335 0.8024 0.082 Uiso 1 1 d R U . . .
O12 O 0.3422(7) 0.5156(9) 0.2819(8) 0.086(3) Uani 1 1 d D . . . .
H12C H 0.4191 0.5836 0.3044 0.103 Uiso 1 1 d R U . . .
O11 O 0.5553(8) 0.4030(9) 0.4058(9) 0.098(3) Uani 1 1 d . . . . .
H11C H 0.5703 0.4426 0.3595 0.118 Uiso 1 1 d R U . . .
O9 O 1.6456(8) 1.9890(8) 0.8793(8) 0.082(2) Uani 1 1 d . . . . .
H9C H 1.5616 1.9257 0.8382 0.098 Uiso 1 1 d R U . . .
C93 C 1.6545(11) 2.0924(12) 0.8370(12) 0.074(4) Uani 1 1 d . . . . .
H93A H 1.6319 2.0565 0.7528 0.088 Uiso 1 1 calc R U . . .
C95 C 0.4118(15) 0.3697(13) 0.3891(12) 0.084(4) Uani 1 1 d . . . . .
H95A H 0.3996 0.3282 0.4464 0.101 Uiso 1 1 calc R U . . .
C92 C 1.5571(12) 2.1629(10) 0.8424(10) 0.079(4) Uani 1 1 d . . . . .
H92A H 1.5754 2.1954 0.9249 0.095 Uiso 1 1 calc R U . . .
H92B H 1.5815 2.2411 0.8196 0.095 Uiso 1 1 calc R U . . .
C94 C 0.3536(14) 0.4742(16) 0.3864(13) 0.107(5) Uani 1 1 d D . . . .
H94A H 0.4164 0.5522 0.4604 0.128 Uiso 1 1 calc R U . . .
H94B H 0.2587 0.4397 0.3809 0.128 Uiso 1 1 calc R U . . .
C91 C 1.8059(13) 2.2010(14) 0.9063(14) 0.130(6) Uani 1 1 d . . . . .
H91A H 1.8101 2.2731 0.8752 0.195 Uiso 1 1 calc R U . . .
H91B H 1.8318 2.2355 0.9898 0.195 Uiso 1 1 calc R U . . .
H91C H 1.8722 2.1634 0.8979 0.195 Uiso 1 1 calc R U . . .
C96 C 0.340(2) 0.269(2) 0.2710(18) 0.201(10) Uiso 1 1 d . . . . .
H96A H 0.2380 0.2325 0.2423 0.302 Uiso 1 1 calc R U . . .
H96B H 0.3610 0.3096 0.2175 0.302 Uiso 1 1 calc R U . . .
H96C H 0.3747 0.1979 0.2740 0.302 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 O3 1.627(5) . ?
Se1 O1 1.636(5) . ?
Se1 O2 1.637(6) . ?
Se1 O4 1.657(5) . ?
Cu1 O4 1.947(5) . ?
Cu1 N1 1.999(6) . ?
Cu1 N4 2.003(6) . ?
Cu1 N2 2.079(6) . ?
Cu1 N3 2.192(6) . ?
N2 C69 1.343(9) . ?
N2 C29 1.352(8) . ?
N4 C75 1.332(9) . ?
N4 C20 1.379(9) . ?
N3 C52 1.330(9) . ?
N3 C57 1.344(9) . ?
N1 C37 1.328(9) . ?
N1 C11 1.366(9) . ?
C11 C34 1.394(9) . ?
C11 C29 1.433(9) . ?
C20 C50 1.401(9) . ?
C20 C57 1.413(10) . ?
C23 C37 1.374(10) . ?
C23 C46 1.386(11) . ?
C29 C36 1.394(10) . ?
C31 C67 1.318(11) . ?
C31 C34 1.448(11) . ?
C32 C41 1.371(11) . ?
C32 C50 1.426(11) . ?
C33 C58 1.398(12) . ?
C33 C53 1.424(11) . ?
C33 C57 1.434(10) . ?
C34 C46 1.403(11) . ?
C36 C68 1.410(11) . ?
C36 C67 1.455(11) . ?
C41 C75 1.404(11) . ?
C50 C51 1.431(11) . ?
C51 C53 1.347(12) . ?
C52 C71 1.405(11) . ?
C58 C71 1.362(12) . ?
C68 C74 1.361(12) . ?
C69 C74 1.404(11) . ?
Se3 O8 1.621(5) . ?
Se3 O6 1.628(5) . ?
Se3 O5 1.648(5) . ?
Se3 O7 1.657(5) . ?
Cu2 O7 1.954(5) . ?
Cu2 N6 2.000(6) . ?
Cu2 N7 2.017(6) . ?
Cu2 N5 2.075(7) . ?
Cu2 N8 2.187(6) . ?
N7 C55 1.326(9) . ?
N7 C17 1.351(9) . ?
N6 C43 1.322(9) . ?
N6 C14 1.373(9) . ?
N8 C38 1.317(9) . ?
N8 C16 1.353(9) . ?
N5 C62 1.334(9) . ?
N5 C48 1.370(9) . ?
C14 C45 1.381(10) . ?
C14 C48 1.435(10) . ?
C16 C26 1.414(10) . ?
C16 C17 1.437(10) . ?
C17 C28 1.404(10) . ?
C21 C59 1.395(11) . ?
C21 C48 1.405(10) . ?
C21 C25 1.427(11) . ?
C24 C54 1.369(12) . ?
C24 C55 1.397(10) . ?
C25 C35 1.350(11) . ?
C26 C64 1.402(11) . ?
C26 C42 1.404(11) . ?
C28 C54 1.397(11) . ?
C28 C63 1.442(12) . ?
C35 C45 1.437(11) . ?
C38 C70 1.399(11) . ?
C42 C70 1.365(12) . ?
C43 C44 1.386(11) . ?
C44 C66 1.361(12) . ?
C45 C66 1.402(11) . ?
C59 C65 1.356(12) . ?
C62 C65 1.406(11) . ?
C63 C64 1.354(12) . ?
O10 C92 1.391(12) . ?
O12 C94 1.486(13) . ?
O11 C95 1.425(15) . ?
O9 C93 1.358(12) . ?
C93 C92 1.498(16) . ?
C93 C91 1.507(15) . ?
C95 C96 1.43(2) . ?
C95 C94 1.464(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Se1 O1 110.2(3) . . ?
O3 Se1 O2 110.3(3) . . ?
O1 Se1 O2 109.8(3) . . ?
O3 Se1 O4 107.2(3) . . ?
O1 Se1 O4 108.9(3) . . ?
O2 Se1 O4 110.4(3) . . ?
O4 Cu1 N1 91.9(2) . . ?
O4 Cu1 N4 98.2(2) . . ?
N1 Cu1 N4 168.3(3) . . ?
O4 Cu1 N2 146.2(2) . . ?
N1 Cu1 N2 80.9(2) . . ?
N4 Cu1 N2 93.8(2) . . ?
O4 Cu1 N3 104.7(2) . . ?
N1 Cu1 N3 92.2(2) . . ?
N4 Cu1 N3 79.6(2) . . ?
N2 Cu1 N3 108.5(3) . . ?
C69 N2 C29 117.1(7) . . ?
C69 N2 Cu1 131.5(5) . . ?
C29 N2 Cu1 111.3(5) . . ?
C75 N4 C20 118.2(6) . . ?
C75 N4 Cu1 126.7(5) . . ?
C20 N4 Cu1 114.9(4) . . ?
C52 N3 C57 119.4(7) . . ?
C52 N3 Cu1 131.4(5) . . ?
C57 N3 Cu1 109.1(5) . . ?
C37 N1 C11 118.5(6) . . ?
C37 N1 Cu1 127.6(5) . . ?
C11 N1 Cu1 113.3(4) . . ?
N1 C11 C34 122.6(6) . . ?
N1 C11 C29 116.5(6) . . ?
C34 C11 C29 120.9(7) . . ?
Se1 O4 Cu1 128.7(3) . . ?
N4 C20 C50 122.3(7) . . ?
N4 C20 C57 117.0(6) . . ?
C50 C20 C57 120.7(7) . . ?
C37 C23 C46 119.0(7) . . ?
N2 C29 C36 124.1(7) . . ?
N2 C29 C11 116.6(6) . . ?
C36 C29 C11 119.3(6) . . ?
C67 C31 C34 121.0(7) . . ?
C41 C32 C50 118.6(7) . . ?
C58 C33 C53 124.6(8) . . ?
C58 C33 C57 117.3(7) . . ?
C53 C33 C57 118.1(7) . . ?
C11 C34 C46 117.1(7) . . ?
C11 C34 C31 118.3(7) . . ?
C46 C34 C31 124.5(7) . . ?
C29 C36 C68 117.3(7) . . ?
C29 C36 C67 118.5(7) . . ?
C68 C36 C67 124.1(8) . . ?
N1 C37 C23 122.9(7) . . ?
C32 C41 C75 120.1(8) . . ?
C23 C46 C34 119.8(7) . . ?
C20 C50 C32 118.0(8) . . ?
C20 C50 C51 119.6(7) . . ?
C32 C50 C51 122.4(7) . . ?
C53 C51 C50 119.8(8) . . ?
N3 C52 C71 121.5(7) . . ?
C51 C53 C33 122.7(8) . . ?
N3 C57 C20 118.9(7) . . ?
N3 C57 C33 121.9(7) . . ?
C20 C57 C33 119.2(7) . . ?
C71 C58 C33 119.4(8) . . ?
C31 C67 C36 121.9(8) . . ?
C74 C68 C36 119.1(8) . . ?
N2 C69 C74 122.5(7) . . ?
C58 C71 C52 120.3(8) . . ?
C68 C74 C69 119.8(7) . . ?
N4 C75 C41 122.6(8) . . ?
O8 Se3 O6 110.2(3) . . ?
O8 Se3 O5 110.1(3) . . ?
O6 Se3 O5 110.2(3) . . ?
O8 Se3 O7 106.7(3) . . ?
O6 Se3 O7 110.4(3) . . ?
O5 Se3 O7 109.2(3) . . ?
O7 Cu2 N6 91.8(2) . . ?
O7 Cu2 N7 98.8(2) . . ?
N6 Cu2 N7 168.2(3) . . ?
O7 Cu2 N5 146.7(2) . . ?
N6 Cu2 N5 81.3(2) . . ?
N7 Cu2 N5 92.6(2) . . ?
O7 Cu2 N8 104.4(2) . . ?
N6 Cu2 N8 92.4(2) . . ?
N7 Cu2 N8 79.8(2) . . ?
N5 Cu2 N8 108.3(2) . . ?
C55 N7 C17 119.2(6) . . ?
C55 N7 Cu2 126.3(5) . . ?
C17 N7 Cu2 114.2(5) . . ?
C43 N6 C14 118.0(6) . . ?
C43 N6 Cu2 127.8(5) . . ?
C14 N6 Cu2 113.9(5) . . ?
C38 N8 C16 118.1(7) . . ?
C38 N8 Cu2 132.5(5) . . ?
C16 N8 Cu2 109.4(5) . . ?
C62 N5 C48 116.7(7) . . ?
C62 N5 Cu2 132.0(5) . . ?
C48 N5 Cu2 111.3(5) . . ?
Se3 O7 Cu2 129.3(3) . . ?
N6 C14 C45 122.6(7) . . ?
N6 C14 C48 116.1(6) . . ?
C45 C14 C48 121.2(7) . . ?
N8 C16 C26 123.5(7) . . ?
N8 C16 C17 117.4(7) . . ?
C26 C16 C17 119.1(7) . . ?
N7 C17 C28 121.9(7) . . ?
N7 C17 C16 118.3(6) . . ?
C28 C17 C16 119.7(7) . . ?
C59 C21 C48 116.7(7) . . ?
C59 C21 C25 125.2(8) . . ?
C48 C21 C25 118.1(7) . . ?
C54 C24 C55 119.5(7) . . ?
C35 C25 C21 122.2(8) . . ?
C64 C26 C42 124.3(8) . . ?
C64 C26 C16 120.1(7) . . ?
C42 C26 C16 115.6(7) . . ?
C54 C28 C17 118.1(8) . . ?
C54 C28 C63 123.1(7) . . ?
C17 C28 C63 118.8(7) . . ?
C25 C35 C45 120.6(7) . . ?
N8 C38 C70 123.3(7) . . ?
C70 C42 C26 121.1(8) . . ?
N6 C43 C44 123.2(8) . . ?
C66 C44 C43 118.4(8) . . ?
C14 C45 C66 117.0(7) . . ?
C14 C45 C35 118.5(7) . . ?
C66 C45 C35 124.5(7) . . ?
N5 C48 C21 123.9(7) . . ?
N5 C48 C14 116.7(7) . . ?
C21 C48 C14 119.4(6) . . ?
C24 C54 C28 119.2(7) . . ?
N7 C55 C24 122.0(8) . . ?
C65 C59 C21 120.3(8) . . ?
N5 C62 C65 122.8(7) . . ?
C64 C63 C28 120.9(7) . . ?
C63 C64 C26 121.2(8) . . ?
C59 C65 C62 119.5(8) . . ?
C44 C66 C45 120.8(7) . . ?
C42 C70 C38 118.3(7) . . ?
O9 C93 C92 116.2(11) . . ?
O9 C93 C91 110.6(11) . . ?
C92 C93 C91 105.8(11) . . ?
O11 C95 C96 96.4(14) . . ?
O11 C95 C94 118.6(11) . . ?
C96 C95 C94 109.7(14) . . ?
O10 C92 C93 114.3(9) . . ?
C95 C94 O12 110.5(11) . . ?

_refine_diff_density_max         0.938
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.085



####################################################################### 
# 
# 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_S_373K
_database_code_depnum_ccdc_archive 'CCDC 1950608'
loop_
_audit_author_name
_audit_author_address
'Zhong-Xia Wang'
;Nanchang University
China
;
_audit_update_record             
;
2019-09-17 deposited with the CCDC.	2019-10-21 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         'C24 H16 Cu N4 O4 Se, C3 H8 O2'
_chemical_formula_sum            'C27 H24 Cu N4 O6 Se'
_chemical_formula_weight         643.01

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'
Se Se -0.0929 2.2259 '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           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   17.5768(14)
_cell_length_b                   13.1751(7)
_cell_length_c                   13.3367(10)
_cell_angle_alpha                90
_cell_angle_beta                 123.110(7)
_cell_angle_gamma                90
_cell_volume                     2587.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    373(2)
_cell_measurement_reflns_used    3185
_cell_measurement_theta_min      3.0690
_cell_measurement_theta_max      30.1440

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             1296.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.302
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_process_details   'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      373(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8889
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.092
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5994
_reflns_number_gt                3172
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.53(3)
_chemical_absolute_configuration S
_refine_ls_number_reflns         5944
_refine_ls_number_parameters     386
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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 1.0000 0.56231(7) 1.0000 0.0464(3) Uani 1 2 d S TU P . .
Se1 Se 1.0000 0.80702(7) 1.0000 0.0778(5) Uani 1 2 d S TU P . .
O1 O 0.9755(6) 0.7034(6) 0.9437(6) 0.062(2) Uani 0.5 1 d . U P . .
O2 O 1.0043(7) 0.7842(10) 1.1437(7) 0.096(4) Uani 0.5 1 d . U P . .
O3 O 0.9137(3) 0.8640(4) 0.9572(5) 0.1019(17) Uani 1 1 d . U . . .
C1 C 1.0975(4) 0.4326(6) 1.2346(5) 0.065(2) Uani 1 1 d . U . . .
H1A H 1.0516 0.4499 1.2463 0.078 Uiso 1 1 calc R U . . .
C2 C 1.1690(5) 0.3694(6) 1.3145(6) 0.069(2) Uani 1 1 d . U . . .
H2A H 1.1724 0.3469 1.3829 0.083 Uiso 1 1 calc R U . . .
C3 C 1.2331(4) 0.3401(6) 1.2950(6) 0.069(2) Uani 1 1 d . U . . .
H3A H 1.2810 0.2999 1.3517 0.083 Uiso 1 1 calc R U . . .
C4 C 1.2297(4) 0.3679(5) 1.1937(5) 0.0529(18) Uani 1 1 d . U . . .
C5 C 1.2912(4) 0.3406(6) 1.1681(6) 0.067(2) Uani 1 1 d . U . . .
H5A H 1.3342 0.2915 1.2148 0.080 Uiso 1 1 calc R U . . .
C6 C 1.2916(4) 0.3836(6) 1.0749(6) 0.070(2) Uani 1 1 d . U . . .
H6A H 1.3394 0.3709 1.0655 0.084 Uiso 1 1 calc R U . . .
C7 C 1.2166(3) 0.4497(5) 0.9903(5) 0.0507(17) Uani 1 1 d . U . . .
C8 C 1.2146(4) 0.4995(6) 0.8969(5) 0.0673(19) Uani 1 1 d . U . . .
H8A H 1.2599 0.4877 0.8825 0.081 Uiso 1 1 calc R U . . .
C9 C 1.1482(4) 0.5636(6) 0.8289(5) 0.063(2) Uani 1 1 d . U . . .
H9A H 1.1441 0.5929 0.7626 0.076 Uiso 1 1 calc R U . . .
C10 C 1.0834(4) 0.5878(6) 0.8567(5) 0.061(2) Uani 1 1 d . U . . .
H10A H 1.0355 0.6313 0.8073 0.074 Uiso 1 1 calc R U . . .
C11 C 1.1548(3) 0.4786(5) 1.0166(5) 0.0475(15) Uani 1 1 d . U . . .
C12 C 1.1611(3) 0.4407(5) 1.1240(4) 0.0422(15) Uani 1 1 d . U . . .
N1 N 1.0977(3) 0.4661(4) 1.1440(4) 0.0458(13) Uani 1 1 d . U . . .
N2 N 1.0910(3) 0.5478(5) 0.9546(4) 0.0528(15) Uani 1 1 d . U . . .
Cu2 Cu 1.5000 0.46729(7) 1.5000 0.0476(3) Uani 1 2 d S TU P . .
Se2 Se 1.49355(5) 0.22241(7) 1.51721(7) 0.0337(3) Uani 0.5 1 d . U P . .
O5 O 1.5034(5) 0.2451(6) 1.6409(6) 0.058(2) Uani 0.5 1 d . U P . .
O6 O 1.4676(5) 0.3346(6) 1.4395(8) 0.067(3) Uani 0.5 1 d . U P . .
O7 O 1.4080(3) 0.1533(4) 1.4372(4) 0.0750(16) Uani 1 1 d . U . . .
C13 C 1.6084(4) 0.5978(5) 1.7445(5) 0.0595(19) Uani 1 1 d . U . . .
H13A H 1.5685 0.5737 1.7642 0.071 Uiso 1 1 calc R U . . .
C14 C 1.6729(4) 0.6666(6) 1.8238(6) 0.079(2) Uani 1 1 d . U . . .
H14A H 1.6737 0.6887 1.8906 0.094 Uiso 1 1 calc R U . . .
C15 C 1.7348(5) 0.7010(6) 1.8011(6) 0.0679(19) Uani 1 1 d . U . . .
H15A H 1.7773 0.7501 1.8493 0.081 Uiso 1 1 calc R U . . .
C16 C 1.7322(4) 0.6588(5) 1.6997(5) 0.0534(18) Uani 1 1 d . U . . .
C17 C 1.7982(4) 0.6872(6) 1.6683(6) 0.0645(19) Uani 1 1 d . U . . .
H17A H 1.8474 0.7282 1.7201 0.077 Uiso 1 1 calc R U . . .
C18 C 1.7882(4) 0.6551(5) 1.5680(5) 0.0612(19) Uani 1 1 d . U . . .
H18A H 1.8240 0.6826 1.5431 0.073 Uiso 1 1 calc R U . . .
C19 C 1.7246(3) 0.5808(5) 1.4991(5) 0.0547(18) Uani 1 1 d . U . . .
C20 C 1.7133(4) 0.5408(6) 1.3937(5) 0.0629(19) Uani 1 1 d . U . . .
H20A H 1.7485 0.5643 1.3661 0.076 Uiso 1 1 calc R U . . .
C21 C 1.6484(4) 0.4656(6) 1.3319(6) 0.074(2) Uani 1 1 d . U . . .
H21A H 1.6436 0.4337 1.2664 0.089 Uiso 1 1 calc R U . . .
C22 C 1.5915(4) 0.4387(5) 1.3678(5) 0.0579(17) Uani 1 1 d . U . . .
H22A H 1.5511 0.3855 1.3281 0.069 Uiso 1 1 calc R U . . .
C23 C 1.6580(3) 0.5522(5) 1.5243(4) 0.0429(14) Uani 1 1 d . U . . .
C24 C 1.6612(4) 0.5964(5) 1.6213(5) 0.0455(16) Uani 1 1 d . U . . .
N3 N 1.5962(3) 0.5610(4) 1.6415(4) 0.0539(15) Uani 1 1 d . U . . .
N4 N 1.5907(3) 0.4829(4) 1.4538(4) 0.0445(12) Uani 1 1 d . U . . .
O11 O 1.4559(4) 0.5587(5) 1.0722(4) 0.131(2) Uani 1 1 d D U . . .
H11C H 1.4475 0.5012 1.0375 0.157 Uiso 1 1 d R U . . .
C27 C 1.4642(12) 0.7303(11) 1.0478(16) 0.212(7) Uani 0.5 1 d D U P . .
H27A H 1.4096 0.7399 1.0469 0.318 Uiso 0.5 1 calc R U P . .
H27B H 1.5158 0.7339 1.1288 0.318 Uiso 0.5 1 calc R U P . .
H27C H 1.4686 0.7825 1.0010 0.318 Uiso 0.5 1 calc R U P . .
C28 C 1.4617(6) 0.6285(7) 0.9959(8) 0.273(3) Uani 1 1 d D U . . .
H28A H 1.4100 0.6223 0.9128 0.328 Uiso 1 1 calc R U . . .
O9 O 1.0619(3) 0.4620(5) 1.4594(5) 0.132(2) Uani 1 1 d D U . . .
H9D H 1.0332 0.5165 1.4546 0.158 Uiso 1 1 d R U . . .
C26 C 1.0366(5) 0.3789(7) 1.4911(8) 0.220(4) Uani 1 1 d D U . . .
H26A H 1.0904 0.3549 1.5660 0.264 Uiso 1 1 calc R U . . .
C25 C 1.0115(11) 0.2991(12) 1.4042(10) 0.297(13) Uani 0.5 1 d D U P . .
H25A H 0.9954 0.2389 1.4291 0.446 Uiso 0.5 1 d R U P . .
H25B H 0.9599 0.3225 1.3296 0.446 Uiso 0.5 1 d R U P . .
H25C H 1.0605 0.2841 1.3943 0.446 Uiso 0.5 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.962(8) . ?
Cu1 O1 1.962(8) 2_757 ?
Cu1 N2 2.004(5) . ?
Cu1 N2 2.004(5) 2_757 ?
Cu1 N1 2.154(4) . ?
Cu1 N1 2.154(4) 2_757 ?
Se1 O3 1.498(4) . ?
Se1 O3 1.499(4) 2_757 ?
Se1 O1 1.503(8) 2_757 ?
Se1 O1 1.503(8) . ?
Se1 O2 1.901(10) 2_757 ?
Se1 O2 1.901(10) . ?
O1 O1 1.258(13) 2_757 ?
O1 O2 1.753(13) 2_757 ?
O2 O1 1.753(13) 2_757 ?
C1 N1 1.288(8) . ?
C1 C2 1.395(9) . ?
C2 C3 1.343(11) . ?
C3 C4 1.369(11) . ?
C4 C5 1.348(10) . ?
C4 C12 1.418(8) . ?
C5 C6 1.370(11) . ?
C6 C7 1.464(8) . ?
C7 C11 1.366(9) . ?
C7 C8 1.391(9) . ?
C8 C9 1.320(9) . ?
C9 C10 1.414(9) . ?
C10 N2 1.346(8) . ?
C11 N2 1.327(7) . ?
C11 C12 1.463(8) . ?
C12 N1 1.324(8) . ?
Cu2 O6 1.879(9) 2_858 ?
Cu2 O6 1.879(9) . ?
Cu2 N4 2.009(5) . ?
Cu2 N4 2.009(5) 2_858 ?
Cu2 N3 2.112(5) 2_858 ?
Cu2 N3 2.112(5) . ?
Se2 Se2 0.6129(17) 2_858 ?
Se2 O7 1.574(5) . ?
Se2 O5 1.590(7) . ?
Se2 O6 1.597(8) 2_858 ?
Se2 O6 1.717(8) . ?
Se2 O7 1.744(5) 2_858 ?
Se2 O5 2.159(8) 2_858 ?
O5 Se2 2.159(8) 2_858 ?
O6 O6 1.375(16) 2_858 ?
O6 Se2 1.597(8) 2_858 ?
O7 Se2 1.744(5) 2_858 ?
C13 N3 1.358(8) . ?
C13 C14 1.384(9) . ?
C14 C15 1.357(11) . ?
C15 C16 1.440(10) . ?
C16 C24 1.379(8) . ?
C16 C17 1.479(9) . ?
C17 C18 1.321(10) . ?
C18 C19 1.389(8) . ?
C19 C20 1.409(9) . ?
C19 C23 1.433(8) . ?
C20 C21 1.392(10) . ?
C21 C22 1.371(10) . ?
C22 N4 1.293(8) . ?
C23 N4 1.380(7) . ?
C23 C24 1.392(9) . ?
C24 N3 1.390(8) . ?
O11 C28 1.415(10) . ?
C27 C28 1.499(14) . ?
C28 C28 1.292(19) 2_857 ?
O9 C26 1.334(10) . ?
C26 C26 1.432(16) 2_758 ?
C26 C25 1.444(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 37.4(4) . 2_757 ?
O1 Cu1 N2 91.1(3) . . ?
O1 Cu1 N2 99.3(3) 2_757 . ?
O1 Cu1 N2 99.3(3) . 2_757 ?
O1 Cu1 N2 91.1(3) 2_757 2_757 ?
N2 Cu1 N2 169.1(3) . 2_757 ?
O1 Cu1 N1 143.1(3) . . ?
O1 Cu1 N1 108.4(2) 2_757 . ?
N2 Cu1 N1 80.5(2) . . ?
N2 Cu1 N1 93.06(19) 2_757 . ?
O1 Cu1 N1 108.4(2) . 2_757 ?
O1 Cu1 N1 143.1(3) 2_757 2_757 ?
N2 Cu1 N1 93.1(2) . 2_757 ?
N2 Cu1 N1 80.5(2) 2_757 2_757 ?
N1 Cu1 N1 107.9(3) . 2_757 ?
O3 Se1 O3 119.9(4) . 2_757 ?
O3 Se1 O1 126.9(4) . 2_757 ?
O3 Se1 O1 108.1(4) 2_757 2_757 ?
O3 Se1 O1 108.1(4) . . ?
O3 Se1 O1 126.9(4) 2_757 . ?
O1 Se1 O1 49.5(5) 2_757 . ?
O3 Se1 O2 102.7(4) . 2_757 ?
O3 Se1 O2 86.4(4) 2_757 2_757 ?
O1 Se1 O2 101.7(5) 2_757 2_757 ?
O1 Se1 O2 60.7(5) . 2_757 ?
O3 Se1 O2 86.4(4) . . ?
O3 Se1 O2 102.7(4) 2_757 . ?
O1 Se1 O2 60.7(5) 2_757 . ?
O1 Se1 O2 101.7(5) . . ?
O2 Se1 O2 161.8(8) 2_757 . ?
O1 O1 Se1 65.3(3) 2_757 . ?
O1 O1 O2 122.6(8) 2_757 2_757 ?
Se1 O1 O2 70.9(5) . 2_757 ?
O1 O1 Cu1 71.3(2) 2_757 . ?
Se1 O1 Cu1 136.6(4) . . ?
O2 O1 Cu1 138.4(7) 2_757 . ?
O1 O2 Se1 48.4(4) 2_757 . ?
N1 C1 C2 117.3(7) . . ?
C3 C2 C1 121.6(7) . . ?
C2 C3 C4 121.6(6) . . ?
C5 C4 C3 124.7(6) . . ?
C5 C4 C12 121.7(6) . . ?
C3 C4 C12 113.1(7) . . ?
C4 C5 C6 121.5(6) . . ?
C5 C6 C7 119.7(7) . . ?
C11 C7 C8 117.6(6) . . ?
C11 C7 C6 118.4(6) . . ?
C8 C7 C6 122.9(6) . . ?
C9 C8 C7 119.9(6) . . ?
C8 C9 C10 120.0(6) . . ?
N2 C10 C9 120.0(6) . . ?
N2 C11 C7 123.5(6) . . ?
N2 C11 C12 115.5(6) . . ?
C7 C11 C12 120.7(5) . . ?
N1 C12 C4 123.1(6) . . ?
N1 C12 C11 119.3(5) . . ?
C4 C12 C11 117.1(6) . . ?
C1 N1 C12 122.4(5) . . ?
C1 N1 Cu1 129.0(4) . . ?
C12 N1 Cu1 108.5(4) . . ?
C11 N2 C10 118.4(6) . . ?
C11 N2 Cu1 114.8(4) . . ?
C10 N2 Cu1 125.7(4) . . ?
O6 Cu2 O6 42.9(5) 2_858 . ?
O6 Cu2 N4 97.0(4) 2_858 . ?
O6 Cu2 N4 93.9(4) . . ?
O6 Cu2 N4 93.9(4) 2_858 2_858 ?
O6 Cu2 N4 97.0(4) . 2_858 ?
N4 Cu2 N4 168.3(3) . 2_858 ?
O6 Cu2 N3 146.6(3) 2_858 2_858 ?
O6 Cu2 N3 104.7(3) . 2_858 ?
N4 Cu2 N3 92.74(19) . 2_858 ?
N4 Cu2 N3 80.36(19) 2_858 2_858 ?
O6 Cu2 N3 104.7(3) 2_858 . ?
O6 Cu2 N3 146.6(3) . . ?
N4 Cu2 N3 80.36(19) . . ?
N4 Cu2 N3 92.74(19) 2_858 . ?
N3 Cu2 N3 108.4(3) 2_858 . ?
Se2 Se2 O7 95.7(2) 2_858 . ?
Se2 Se2 O5 154.4(3) 2_858 . ?
O7 Se2 O5 109.6(4) . . ?
Se2 Se2 O6 90.6(4) 2_858 2_858 ?
O7 Se2 O6 147.3(3) . 2_858 ?
O5 Se2 O6 70.7(5) . 2_858 ?
Se2 Se2 O6 68.5(4) 2_858 . ?
O7 Se2 O6 104.4(3) . . ?
O5 Se2 O6 107.9(5) . . ?
O6 Se2 O6 48.9(6) 2_858 . ?
Se2 Se2 O7 63.9(2) 2_858 2_858 ?
O7 Se2 O7 109.4(3) . 2_858 ?
O5 Se2 O7 102.2(3) . 2_858 ?
O6 Se2 O7 102.2(4) 2_858 2_858 ?
O6 Se2 O7 123.1(4) . 2_858 ?
Se2 Se2 O5 18.6(2) 2_858 2_858 ?
O7 Se2 O5 86.6(3) . 2_858 ?
O5 Se2 O5 160.1(5) . 2_858 ?
O6 Se2 O5 89.5(5) 2_858 2_858 ?
O6 Se2 O5 55.4(4) . 2_858 ?
O7 Se2 O5 82.2(3) 2_858 2_858 ?
Se2 O5 Se2 7.06(10) . 2_858 ?
O6 O6 Se2 70.1(3) 2_858 2_858 ?
O6 O6 Se2 61.0(3) 2_858 . ?
Se2 O6 Se2 20.91(12) 2_858 . ?
O6 O6 Cu2 68.5(3) 2_858 . ?
Se2 O6 Cu2 137.4(5) 2_858 . ?
Se2 O6 Cu2 128.6(5) . . ?
Se2 O7 Se2 20.47(8) . 2_858 ?
N3 C13 C14 128.2(7) . . ?
C15 C14 C13 118.0(7) . . ?
C14 C15 C16 117.6(6) . . ?
C24 C16 C15 119.5(6) . . ?
C24 C16 C17 117.5(6) . . ?
C15 C16 C17 122.7(6) . . ?
C18 C17 C16 121.0(6) . . ?
C17 C18 C19 120.6(6) . . ?
C18 C19 C20 123.2(6) . . ?
C18 C19 C23 119.7(6) . . ?
C20 C19 C23 116.5(5) . . ?
C21 C20 C19 118.8(7) . . ?
C22 C21 C20 119.6(7) . . ?
N4 C22 C21 123.9(6) . . ?
N4 C23 C24 119.6(5) . . ?
N4 C23 C19 121.4(5) . . ?
C24 C23 C19 119.0(5) . . ?
C16 C24 N3 123.6(6) . . ?
C16 C24 C23 120.9(6) . . ?
N3 C24 C23 114.9(5) . . ?
C13 N3 C24 112.6(5) . . ?
C13 N3 Cu2 136.1(5) . . ?
C24 N3 Cu2 111.3(4) . . ?
C22 N4 C23 118.8(5) . . ?
C22 N4 Cu2 128.4(4) . . ?
C23 N4 Cu2 112.8(4) . . ?
C28 C28 O11 114.9(8) 2_857 . ?
C28 C28 C27 101.2(9) 2_857 . ?
O11 C28 C27 104.2(10) . . ?
O9 C26 C26 122.5(5) . 2_758 ?
O9 C26 C25 110.6(9) . . ?
C26 C26 C25 103.0(8) 2_758 . ?

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.079



####################################################################### 
# 
# 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_R_373K
_database_code_depnum_ccdc_archive 'CCDC 1950606'
loop_
_audit_author_name
_audit_author_address
'Zhong-Xia Wang'
;Nanchang University
China
;
_audit_update_record             
;
2019-09-17 deposited with the CCDC.	2019-10-21 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         'C24 H16 Cu N4 O4 Se, C3 H8 O2'
_chemical_formula_sum            'C27 H24 Cu N4 O6 Se'
_chemical_formula_weight         643.01

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'
Se Se -0.0929 2.2259 '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           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   17.62(4)
_cell_length_b                   13.23(3)
_cell_length_c                   13.36(3)
_cell_angle_alpha                90
_cell_angle_beta                 123.10(5)
_cell_angle_gamma                90
_cell_volume                     2609(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    373(2)
_cell_measurement_reflns_used    329
_cell_measurement_theta_min      2.0676
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             1300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.282
_shelx_estimated_absorpt_T_min   0.646
_shelx_estimated_absorpt_T_max   0.658
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_T_max  0.634
_exptl_absorpt_process_details   'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      373(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14425
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.333
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5947
_reflns_number_gt                3993
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.998

_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 1.171.40.14e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0653P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.37(4)
_chemical_absolute_configuration R
_refine_ls_number_reflns         5947
_refine_ls_number_parameters     386
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1469
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.005

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 0.0000 0.49997(9) 0.0000 0.0453(3) Uani 1 2 d S T P . .
Se1 Se 0.0000 0.74538(8) 0.0000 0.0769(6) Uani 1 2 d S T P . .
O1 O -0.0244(8) 0.6365(8) -0.0584(9) 0.079(4) Uani 0.5 1 d . U P . .
O2 O 0.0097(7) 0.7200(9) 0.1489(8) 0.059(3) Uani 0.5 1 d . . P . .
O3 O -0.0884(3) 0.8038(6) -0.0473(5) 0.100(2) Uani 1 1 d . . . . .
C1 C 0.1036(5) 0.3723(7) 0.2415(7) 0.064(2) Uani 1 1 d . U . . .
H1A H 0.0591 0.3913 0.2550 0.077 Uiso 1 1 d R U . . .
C2 C 0.1734(5) 0.3058(7) 0.3248(7) 0.069(2) Uani 1 1 d . U . . .
H2A H 0.1789 0.2857 0.3951 0.083 Uiso 1 1 d R U . . .
C3 C 0.2339(6) 0.2740(7) 0.2940(7) 0.068(2) Uani 1 1 d . U . . .
H3A H 0.2784 0.2274 0.3432 0.082 Uiso 1 1 d R U . . .
C4 C 0.2303(5) 0.3061(7) 0.1945(7) 0.059(2) Uani 1 1 d . U . . .
C5 C 0.2920(6) 0.2805(7) 0.1650(7) 0.062(2) Uani 1 1 d . U . . .
H5A H 0.3383 0.2354 0.2136 0.074 Uiso 1 1 d R U . . .
C6 C 0.2868(5) 0.3186(7) 0.0662(6) 0.062(2) Uani 1 1 d . U . . .
H6A H 0.3276 0.2984 0.0463 0.074 Uiso 1 1 d R U . . .
C7 C 0.2201(4) 0.3902(7) -0.0030(6) 0.0512(19) Uani 1 1 d . U . . .
C8 C 0.2101(5) 0.4313(8) -0.1118(7) 0.062(2) Uani 1 1 d . U . . .
H8A H 0.2495 0.4128 -0.1346 0.075 Uiso 1 1 d R U . . .
C9 C 0.1431(5) 0.4994(7) -0.1768(6) 0.0600(19) Uani 1 1 d . U . . .
H9A H 0.1365 0.5281 -0.2447 0.072 Uiso 1 1 d R U . . .
C10 C 0.0833(5) 0.5257(7) -0.1431(6) 0.058(2) Uani 1 1 d . U . . .
H10A H 0.0371 0.5721 -0.1879 0.069 Uiso 1 1 d R U . . .
C11 C 0.1610(4) 0.4117(6) 0.0253(5) 0.0427(18) Uani 1 1 d . . . . .
C12 C 0.1607(4) 0.3773(6) 0.1209(5) 0.0417(19) Uani 1 1 d . . . . .
N1 N 0.0982(3) 0.4103(5) 0.1421(5) 0.0492(16) Uani 1 1 d . . . . .
N2 N 0.0937(3) 0.4856(5) -0.0464(5) 0.0480(15) Uani 1 1 d . U . . .
Cu2 Cu 0.5000 0.40544(10) 0.5000 0.0516(4) Uani 1 2 d S T P . .
Se2 Se 0.49334(8) 0.16052(9) 0.51719(9) 0.0378(4) Uani 0.5 1 d . . P . .
O5 O 0.4940(7) 0.1762(11) 0.6317(7) 0.072(4) Uani 0.5 1 d . U P . .
O6 O 0.4673(6) 0.2675(8) 0.4393(7) 0.053(3) Uani 0.5 1 d . . P . .
O7 O 0.4101(4) 0.0939(6) 0.4395(5) 0.089(3) Uani 1 1 d . . . . .
C13 C 0.6017(6) 0.5370(8) 0.7385(5) 0.069(2) Uani 1 1 d . U . . .
H13A H 0.5601 0.5150 0.7560 0.083 Uiso 1 1 d R U . . .
C14 C 0.6680(6) 0.6028(8) 0.8137(6) 0.080(3) Uani 1 1 d . U . . .
H14A H 0.6662 0.6282 0.8772 0.096 Uiso 1 1 d R U . . .
C15 C 0.7331(6) 0.6346(7) 0.8025(6) 0.069(3) Uani 1 1 d . . . . .
H15A H 0.7787 0.6768 0.8590 0.083 Uiso 1 1 d R U . . .
C16 C 0.7313(5) 0.5985(7) 0.6988(6) 0.052(2) Uani 1 1 d . . . . .
C17 C 0.7977(5) 0.6275(8) 0.6715(7) 0.071(3) Uani 1 1 d . . . . .
H17A H 0.8446 0.6712 0.7221 0.085 Uiso 1 1 d R U . . .
C18 C 0.7922(5) 0.5919(8) 0.5765(7) 0.069(2) Uani 1 1 d . U . . .
H18A H 0.8349 0.6134 0.5606 0.083 Uiso 1 1 d R U . . .
C19 C 0.7224(5) 0.5215(7) 0.4936(6) 0.056(2) Uani 1 1 d . U . . .
C20 C 0.7184(5) 0.4720(8) 0.4014(6) 0.067(2) Uani 1 1 d . U . . .
H20A H 0.7603 0.4882 0.3821 0.081 Uiso 1 1 d R U . . .
C21 C 0.6534(5) 0.4019(8) 0.3361(6) 0.069(2) Uani 1 1 d . U . . .
H21A H 0.6508 0.3698 0.2724 0.083 Uiso 1 1 d R U . . .
C22 C 0.5902(4) 0.3776(7) 0.3669(6) 0.059(2) Uani 1 1 d . . . . .
H22A H 0.5472 0.3284 0.3213 0.071 Uiso 1 1 d R U . . .
C23 C 0.6517(4) 0.4853(6) 0.5155(5) 0.0456(19) Uani 1 1 d . . . . .
C24 C 0.6629(5) 0.5341(6) 0.6256(6) 0.048(2) Uani 1 1 d . . . . .
N3 N 0.5963(4) 0.5046(5) 0.6429(4) 0.0488(15) Uani 1 1 d . . . . .
N4 N 0.5863(4) 0.4195(5) 0.4538(4) 0.0492(17) Uani 1 1 d . . . . .
O11 O 0.4498(5) 0.4974(6) 0.0640(5) 0.114(2) Uani 1 1 d . . . . .
H11C H 0.4414 0.4398 0.0293 0.136 Uiso 1 1 d R U . . .
C27 C 0.509(3) 0.616(5) 0.076(3) 0.44(3) Uani 0.5 1 d . . P . .
H27A H 0.4763 0.6467 0.1068 0.660 Uiso 0.5 1 d R U P . .
H27B H 0.5618 0.5823 0.1402 0.660 Uiso 0.5 1 d R U P . .
H27C H 0.5279 0.6676 0.0435 0.660 Uiso 0.5 1 d R U P . .
C28 C 0.4573(8) 0.5698(9) -0.0062(11) 0.235(4) Uani 1 1 d . . . . .
H28A H 0.4029 0.5926 -0.0809 0.282 Uiso 1 1 d R U . . .
O9 O 0.0597(5) 0.4008(7) 0.4578(8) 0.178(3) Uani 1 1 d . . . . .
H9D H 0.0310 0.4553 0.4530 0.214 Uiso 1 1 d R U . . .
C26 C 0.0316(7) 0.3254(12) 0.4847(11) 0.272(7) Uani 1 1 d D . . . .
H26A H 0.0858 0.3125 0.5641 0.327 Uiso 1 1 d R U . . .
C25 C 0.0254(13) 0.2293(16) 0.4355(18) 0.122(6) Uani 0.5 1 d . . P . .
H25A H 0.0014 0.1810 0.4650 0.183 Uiso 0.5 1 d R U P . .
H25B H -0.0137 0.2332 0.3500 0.183 Uiso 0.5 1 d R U P . .
H25C H 0.0848 0.2085 0.4575 0.183 Uiso 0.5 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.921(11) 2 ?
Cu1 O1 1.921(11) . ?
Cu1 N2 2.065(7) . ?
Cu1 N2 2.065(7) 2 ?
Cu1 N1 2.102(6) . ?
Cu1 N1 2.102(6) 2 ?
Se1 O3 1.532(6) 2 ?
Se1 O3 1.532(6) . ?
Se1 O1 1.582(12) . ?
Se1 O1 1.582(12) 2 ?
Se1 O2 1.931(12) 2 ?
Se1 O2 1.931(12) . ?
O1 O1 1.31(2) 2 ?
O1 O2 1.759(17) 2 ?
O2 O1 1.759(17) 2 ?
C1 N1 1.374(11) . ?
C1 C2 1.425(11) . ?
C2 C3 1.400(14) . ?
C3 C4 1.364(14) . ?
C4 C5 1.386(13) . ?
C4 C12 1.429(10) . ?
C5 C6 1.369(12) . ?
C6 C7 1.395(11) . ?
C7 C11 1.318(11) . ?
C7 C8 1.470(12) . ?
C8 C9 1.357(12) . ?
C9 C10 1.398(12) . ?
C10 N2 1.314(10) . ?
C11 C12 1.359(10) . ?
C11 N2 1.427(9) . ?
C12 N1 1.349(10) . ?
Cu2 O6 1.952(11) . ?
Cu2 O6 1.952(11) 2_656 ?
Cu2 N4 1.936(7) 2_656 ?
Cu2 N4 1.936(7) . ?
Cu2 N3 2.169(6) . ?
Cu2 N3 2.169(6) 2_656 ?
Se2 Se2 0.620(3) 2_656 ?
Se2 O7 1.531(7) . ?
Se2 O5 1.538(10) . ?
Se2 O6 1.543(11) 2_656 ?
Se2 O6 1.666(10) . ?
Se2 O7 1.712(8) 2_656 ?
Se2 O5 2.130(11) 2_656 ?
O5 Se2 2.130(11) 2_656 ?
O6 O6 1.384(16) 2_656 ?
O6 Se2 1.543(11) 2_656 ?
O7 Se2 1.712(8) 2_656 ?
C13 N3 1.301(9) . ?
C13 C14 1.360(12) . ?
C14 C15 1.304(14) . ?
C15 C16 1.450(12) . ?
C16 C24 1.359(10) . ?
C16 C17 1.454(13) . ?
C17 C18 1.306(13) . ?
C18 C19 1.456(11) . ?
C19 C20 1.362(12) . ?
C19 C23 1.505(11) . ?
C20 C21 1.358(12) . ?
C21 C22 1.420(11) . ?
C22 N4 1.322(10) . ?
C23 N4 1.315(9) . ?
C23 C24 1.517(11) . ?
C24 N3 1.372(10) . ?
O11 C28 1.397(15) . ?
O11 C27 1.85(5) . ?
C27 C28 1.15(4) . ?
C27 C28 1.49(6) 2_655 ?
C27 C27 1.88(8) 2_655 ?
C28 C28 1.42(3) 2_655 ?
C28 C27 1.49(6) 2_655 ?
O9 C26 1.251(17) . ?
C26 C26 1.38(2) 2_556 ?
C26 C25 1.41(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 39.8(6) 2 . ?
O1 Cu1 N2 99.8(5) 2 . ?
O1 Cu1 N2 90.2(5) . . ?
O1 Cu1 N2 90.2(5) 2 2 ?
O1 Cu1 N2 99.8(5) . 2 ?
N2 Cu1 N2 169.4(4) . 2 ?
O1 Cu1 N1 105.8(4) 2 . ?
O1 Cu1 N1 142.1(4) . . ?
N2 Cu1 N1 79.6(3) . . ?
N2 Cu1 N1 94.3(3) 2 . ?
O1 Cu1 N1 142.1(4) 2 2 ?
O1 Cu1 N1 105.8(4) . 2 ?
N2 Cu1 N1 94.3(3) . 2 ?
N2 Cu1 N1 79.6(3) 2 2 ?
N1 Cu1 N1 111.2(4) . 2 ?
O3 Se1 O3 119.4(6) 2 . ?
O3 Se1 O1 127.2(6) 2 . ?
O3 Se1 O1 108.3(5) . . ?
O3 Se1 O1 108.3(5) 2 2 ?
O3 Se1 O1 127.2(6) . 2 ?
O1 Se1 O1 48.8(7) . 2 ?
O3 Se1 O2 90.6(4) 2 2 ?
O3 Se1 O2 99.5(4) . 2 ?
O1 Se1 O2 59.1(5) . 2 ?
O1 Se1 O2 101.3(6) 2 2 ?
O3 Se1 O2 99.5(4) 2 . ?
O3 Se1 O2 90.6(4) . . ?
O1 Se1 O2 101.3(6) . . ?
O1 Se1 O2 59.1(5) 2 . ?
O2 Se1 O2 160.0(7) 2 . ?
O1 O1 Se1 65.6(4) 2 . ?
O1 O1 O2 124.9(10) 2 2 ?
Se1 O1 O2 70.4(6) . 2 ?
O1 O1 Cu1 70.1(3) 2 . ?
Se1 O1 Cu1 135.7(6) . . ?
O2 O1 Cu1 141.8(9) 2 . ?
O1 O2 Se1 50.5(5) 2 . ?
N1 C1 C2 123.7(8) . . ?
C3 C2 C1 115.3(9) . . ?
C4 C3 C2 123.7(8) . . ?
C3 C4 C5 125.1(8) . . ?
C3 C4 C12 116.2(8) . . ?
C5 C4 C12 118.5(8) . . ?
C6 C5 C4 122.3(8) . . ?
C5 C6 C7 118.5(9) . . ?
C11 C7 C6 117.9(8) . . ?
C11 C7 C8 121.2(7) . . ?
C6 C7 C8 120.6(8) . . ?
C9 C8 C7 118.1(8) . . ?
C8 C9 C10 120.3(8) . . ?
N2 C10 C9 119.4(7) . . ?
C7 C11 C12 127.3(7) . . ?
C7 C11 N2 116.9(7) . . ?
C12 C11 N2 115.6(7) . . ?
N1 C12 C11 120.7(6) . . ?
N1 C12 C4 124.1(7) . . ?
C11 C12 C4 115.2(7) . . ?
C12 N1 C1 116.8(6) . . ?
C12 N1 Cu1 110.9(5) . . ?
C1 N1 Cu1 131.9(5) . . ?
C10 N2 C11 123.7(6) . . ?
C10 N2 Cu1 123.6(5) . . ?
C11 N2 Cu1 111.7(5) . . ?
O6 Cu2 O6 41.5(5) . 2_656 ?
O6 Cu2 N4 96.7(4) . 2_656 ?
O6 Cu2 N4 93.6(4) 2_656 2_656 ?
O6 Cu2 N4 93.6(4) . . ?
O6 Cu2 N4 96.7(4) 2_656 . ?
N4 Cu2 N4 169.0(4) 2_656 . ?
O6 Cu2 N3 147.4(3) . . ?
O6 Cu2 N3 106.8(3) 2_656 . ?
N4 Cu2 N3 91.9(3) 2_656 . ?
N4 Cu2 N3 81.4(3) . . ?
O6 Cu2 N3 106.8(3) . 2_656 ?
O6 Cu2 N3 147.4(3) 2_656 2_656 ?
N4 Cu2 N3 81.4(3) 2_656 2_656 ?
N4 Cu2 N3 91.9(3) . 2_656 ?
N3 Cu2 N3 105.6(4) . 2_656 ?
Se2 Se2 O7 96.2(4) 2_656 . ?
Se2 Se2 O5 159.6(5) 2_656 . ?
O7 Se2 O5 103.7(5) . . ?
Se2 Se2 O6 90.3(4) 2_656 2_656 ?
O7 Se2 O6 148.3(4) . 2_656 ?
O5 Se2 O6 75.2(6) . 2_656 ?
Se2 Se2 O6 67.9(4) 2_656 . ?
O7 Se2 O6 103.4(4) . . ?
O5 Se2 O6 110.9(7) . . ?
O6 Se2 O6 50.9(6) 2_656 . ?
Se2 Se2 O7 62.7(3) 2_656 2_656 ?
O7 Se2 O7 109.8(5) . 2_656 ?
O5 Se2 O7 105.5(5) . 2_656 ?
O6 Se2 O7 100.7(5) 2_656 2_656 ?
O6 Se2 O7 122.2(5) . 2_656 ?
Se2 Se2 O5 14.5(3) 2_656 2_656 ?
O7 Se2 O5 88.4(4) . 2_656 ?
O5 Se2 O5 165.6(8) . 2_656 ?
O6 Se2 O5 90.4(5) 2_656 2_656 ?
O6 Se2 O5 57.8(5) . 2_656 ?
O7 Se2 O5 76.9(4) 2_656 2_656 ?
Se2 O5 Se2 5.81(14) . 2_656 ?
O6 O6 Se2 69.1(3) 2_656 2_656 ?
O6 O6 Se2 59.9(4) 2_656 . ?
Se2 O6 Se2 21.84(16) 2_656 . ?
O6 O6 Cu2 69.2(2) 2_656 . ?
Se2 O6 Cu2 137.0(5) 2_656 . ?
Se2 O6 Cu2 128.1(5) . . ?
Se2 O7 Se2 21.09(13) . 2_656 ?
N3 C13 C14 120.6(9) . . ?
C15 C14 C13 125.2(9) . . ?
C14 C15 C16 116.2(8) . . ?
C24 C16 C15 116.3(8) . . ?
C24 C16 C17 120.2(8) . . ?
C15 C16 C17 123.6(8) . . ?
C18 C17 C16 120.4(8) . . ?
C17 C18 C19 123.5(8) . . ?
C20 C19 C18 126.9(8) . . ?
C20 C19 C23 112.5(7) . . ?
C18 C19 C23 120.0(7) . . ?
C19 C20 C21 121.2(8) . . ?
C20 C21 C22 119.2(8) . . ?
N4 C22 C21 125.9(8) . . ?
N4 C23 C19 128.6(7) . . ?
N4 C23 C24 119.7(7) . . ?
C19 C23 C24 111.7(6) . . ?
C16 C24 N3 124.1(8) . . ?
C16 C24 C23 124.0(8) . . ?
N3 C24 C23 111.8(6) . . ?
C13 N3 C24 117.4(7) . . ?
C13 N3 Cu2 131.9(6) . . ?
C24 N3 Cu2 110.7(5) . . ?
C23 N4 C22 112.3(7) . . ?
C23 N4 Cu2 115.9(5) . . ?
C22 N4 Cu2 131.8(5) . . ?
C28 O11 C27 38.6(12) . . ?
C28 C27 C28 64(3) . 2_655 ?
C28 C27 C27 52(2) . 2_655 ?
C28 C27 C27 38(2) 2_655 2_655 ?
C28 C27 O11 49(2) . . ?
C28 C27 O11 90(3) 2_655 . ?
C27 C27 O11 98.5(16) 2_655 . ?
C27 C28 O11 92(3) . . ?
C27 C28 C28 70(3) . 2_655 ?
O11 C28 C28 113.8(9) . 2_655 ?
C27 C28 C27 90(4) . 2_655 ?
O11 C28 C27 157(2) . 2_655 ?
C28 C28 C27 46.7(17) 2_655 2_655 ?
O9 C26 C26 126.5(8) . 2_556 ?
O9 C26 C25 121.9(14) . . ?
C26 C26 C25 105.6(11) 2_556 . ?

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
O3 Se1 O1 O1 82.0(13) 2 . . 2 ?
O3 Se1 O1 O1 -123.8(11) . . . 2 ?
O2 Se1 O1 O1 146.0(14) 2 . . 2 ?
O2 Se1 O1 O1 -29.3(13) . . . 2 ?
O3 Se1 O1 O2 -64.0(6) 2 . . 2 ?
O3 Se1 O1 O2 90.2(6) . . . 2 ?
O1 Se1 O1 O2 -146.0(14) 2 . . 2 ?
O2 Se1 O1 O2 -175.3(2) . . . 2 ?
O3 Se1 O1 Cu1 82.0(13) 2 . . . ?
O3 Se1 O1 Cu1 -123.8(11) . . . . ?
O1 Se1 O1 Cu1 -0.001(1) 2 . . . ?
O2 Se1 O1 Cu1 146.0(14) 2 . . . ?
O2 Se1 O1 Cu1 -29.3(13) . . . . ?
N1 C1 C2 C3 -5.0(12) . . . . ?
C1 C2 C3 C4 2.5(13) . . . . ?
C2 C3 C4 C5 176.3(8) . . . . ?
C2 C3 C4 C12 0.9(13) . . . . ?
C3 C4 C5 C6 -177.2(9) . . . . ?
C12 C4 C5 C6 -2.0(12) . . . . ?
C4 C5 C6 C7 3.8(13) . . . . ?
C5 C6 C7 C11 -5.0(12) . . . . ?
C5 C6 C7 C8 -178.3(8) . . . . ?
C11 C7 C8 C9 5.9(12) . . . . ?
C6 C7 C8 C9 178.9(8) . . . . ?
C7 C8 C9 C10 -2.7(13) . . . . ?
C8 C9 C10 N2 1.5(13) . . . . ?
C6 C7 C11 C12 5.1(12) . . . . ?
C8 C7 C11 C12 178.3(8) . . . . ?
C6 C7 C11 N2 179.6(6) . . . . ?
C8 C7 C11 N2 -7.2(11) . . . . ?
C7 C11 C12 N1 176.4(7) . . . . ?
N2 C11 C12 N1 1.9(10) . . . . ?
C7 C11 C12 C4 -3.3(12) . . . . ?
N2 C11 C12 C4 -177.8(6) . . . . ?
C3 C4 C12 N1 -2.5(12) . . . . ?
C5 C4 C12 N1 -178.2(7) . . . . ?
C3 C4 C12 C11 177.1(8) . . . . ?
C5 C4 C12 C11 1.5(11) . . . . ?
C11 C12 N1 C1 -179.3(7) . . . . ?
C4 C12 N1 C1 0.3(11) . . . . ?
C11 C12 N1 Cu1 7.4(8) . . . . ?
C4 C12 N1 Cu1 -173.0(6) . . . . ?
C2 C1 N1 C12 3.6(12) . . . . ?
C2 C1 N1 Cu1 175.2(6) . . . . ?
C9 C10 N2 C11 -3.0(12) . . . . ?
C9 C10 N2 Cu1 -170.3(6) . . . . ?
C7 C11 N2 C10 6.0(11) . . . . ?
C12 C11 N2 C10 -178.9(7) . . . . ?
C7 C11 N2 Cu1 174.6(5) . . . . ?
C12 C11 N2 Cu1 -10.3(7) . . . . ?
O7 Se2 O5 Se2 167.1(15) . . . 2_656 ?
O6 Se2 O5 Se2 -45.6(15) 2_656 . . 2_656 ?
O6 Se2 O5 Se2 -82.6(14) . . . 2_656 ?
O7 Se2 O5 Se2 51.6(13) 2_656 . . 2_656 ?
O5 Se2 O5 Se2 -46.22(13) 2_656 . . 2_656 ?
Se2 Se2 O6 O6 -109.7(9) 2_656 . . 2_656 ?
O7 Se2 O6 O6 159.0(8) . . . 2_656 ?
O5 Se2 O6 O6 48.5(10) . . . 2_656 ?
O7 Se2 O6 O6 -76.8(10) 2_656 . . 2_656 ?
O5 Se2 O6 O6 -121.5(11) 2_656 . . 2_656 ?
O7 Se2 O6 Se2 -91.3(4) . . . 2_656 ?
O5 Se2 O6 Se2 158.1(5) . . . 2_656 ?
O6 Se2 O6 Se2 109.7(9) 2_656 . . 2_656 ?
O7 Se2 O6 Se2 32.8(4) 2_656 . . 2_656 ?
O5 Se2 O6 Se2 -11.8(4) 2_656 . . 2_656 ?
Se2 Se2 O6 Cu2 -122.8(8) 2_656 . . . ?
O7 Se2 O6 Cu2 145.9(7) . . . . ?
O5 Se2 O6 Cu2 35.4(9) . . . . ?
O6 Se2 O6 Cu2 -13.12(19) 2_656 . . . ?
O7 Se2 O6 Cu2 -89.9(8) 2_656 . . . ?
O5 Se2 O6 Cu2 -134.6(9) 2_656 . . . ?
O5 Se2 O7 Se2 -175.5(5) . . . 2_656 ?
O6 Se2 O7 Se2 100.7(9) 2_656 . . 2_656 ?
O6 Se2 O7 Se2 68.7(4) . . . 2_656 ?
O7 Se2 O7 Se2 -63.2(2) 2_656 . . 2_656 ?
O5 Se2 O7 Se2 12.3(4) 2_656 . . 2_656 ?
N3 C13 C14 C15 -3.9(16) . . . . ?
C13 C14 C15 C16 2.2(15) . . . . ?
C14 C15 C16 C24 -1.1(12) . . . . ?
C14 C15 C16 C17 179.1(9) . . . . ?
C24 C16 C17 C18 0.0(13) . . . . ?
C15 C16 C17 C18 179.9(9) . . . . ?
C16 C17 C18 C19 -0.9(15) . . . . ?
C17 C18 C19 C20 -171.5(10) . . . . ?
C17 C18 C19 C23 -0.4(13) . . . . ?
C18 C19 C20 C21 174.6(8) . . . . ?
C23 C19 C20 C21 3.0(12) . . . . ?
C19 C20 C21 C22 -2.0(13) . . . . ?
C20 C21 C22 N4 2.0(14) . . . . ?
C20 C19 C23 N4 -4.8(12) . . . . ?
C18 C19 C23 N4 -177.0(8) . . . . ?
C20 C19 C23 C24 174.6(7) . . . . ?
C18 C19 C23 C24 2.3(10) . . . . ?
C15 C16 C24 N3 1.7(12) . . . . ?
C17 C16 C24 N3 -178.5(7) . . . . ?
C15 C16 C24 C23 -177.6(7) . . . . ?
C17 C16 C24 C23 2.2(12) . . . . ?
N4 C23 C24 C16 176.2(7) . . . . ?
C19 C23 C24 C16 -3.2(10) . . . . ?
N4 C23 C24 N3 -3.2(10) . . . . ?
C19 C23 C24 N3 177.4(6) . . . . ?
C14 C13 N3 C24 4.1(12) . . . . ?
C14 C13 N3 Cu2 -177.6(6) . . . . ?
C16 C24 N3 C13 -3.2(11) . . . . ?
C23 C24 N3 C13 176.2(7) . . . . ?
C16 C24 N3 Cu2 178.1(6) . . . . ?
C23 C24 N3 Cu2 -2.5(7) . . . . ?
C19 C23 N4 C22 4.6(11) . . . . ?
C24 C23 N4 C22 -174.6(7) . . . . ?
C19 C23 N4 Cu2 -172.7(6) . . . . ?
C24 C23 N4 Cu2 8.0(8) . . . . ?
C21 C22 N4 C23 -3.1(11) . . . . ?
C21 C22 N4 Cu2 173.8(6) . . . . ?
C28 O11 C27 C28 -55(2) . . . 2_655 ?
C28 O11 C27 C27 -17.8(17) . . . 2_655 ?
C28 C27 C28 O11 114.6(11) 2_655 . . . ?
C27 C27 C28 O11 157(2) 2_655 . . . ?
C27 C27 C28 C28 43(3) 2_655 . . 2_655 ?
O11 C27 C28 C28 -114.6(11) . . . 2_655 ?
C28 C27 C28 C27 -43(3) 2_655 . . 2_655 ?
O11 C27 C28 C27 -157(2) . . . 2_655 ?
C27 O11 C28 C28 69(3) . . . 2_655 ?
C27 O11 C28 C27 96(4) . . . 2_655 ?

_refine_diff_density_max         0.337
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_S_298K
_database_code_depnum_ccdc_archive 'CCDC 1950607'
loop_
_audit_author_name
_audit_author_address
'Zhong-Xia Wang'
;Nanchang University
China
;
_audit_update_record             
;
2019-09-17 deposited with the CCDC.	2019-10-21 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         '24 H16 Cu N4 O4 Se, C3 H8 O2'
_chemical_formula_sum            'C27 H24 Cu N4 O6 Se'
_chemical_formula_weight         643.00

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   10.9605(9)
_cell_length_b                   10.9825(9)
_cell_length_c                   12.9788(9)
_cell_angle_alpha                102.213(5)
_cell_angle_beta                 113.419(5)
_cell_angle_gamma                106.19
_cell_volume                     1281.29(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6128
_cell_measurement_theta_min      2.7610
_cell_measurement_theta_max      31.0120

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             650
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    2.324
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_T_max  0.628
_exptl_absorpt_process_details   'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18286
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.775
_diffrn_reflns_theta_max         30.866
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.789
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.789
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10086
_reflns_number_gt                7467
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.789
_reflns_Friedel_fraction_full    0.998

_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 1.171.40.14e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0822P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.508(14)
_chemical_absolute_configuration S
_refine_ls_number_reflns         10086
_refine_ls_number_parameters     704
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1528
_refine_ls_wR_factor_gt          0.1421
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.023
_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
Se1 Se -0.30984(7) 0.22326(7) 0.14680(7) 0.03619(17) Uani 1 1 d . . . . .
Cu1 Cu -0.04151(8) 0.45753(8) 0.15840(8) 0.0353(2) Uani 1 1 d . . . . .
N2 N 0.0072(6) 0.4548(6) 0.0201(6) 0.0382(16) Uani 1 1 d . . . . .
N4 N -0.1598(6) 0.5688(6) 0.1144(6) 0.0399(16) Uani 1 1 d . . . . .
N3 N 0.1034(6) 0.6528(6) 0.3089(6) 0.0424(17) Uani 1 1 d . . . . .
N1 N 0.1098(6) 0.3809(6) 0.2062(5) 0.0367(14) Uani 1 1 d . . . . .
C11 C 0.1811(7) 0.3851(7) 0.1419(6) 0.0331(17) Uani 1 1 d . . . . .
O3 O -0.3862(5) 0.2336(6) 0.2282(5) 0.0484(15) Uani 1 1 d . . . . .
O4 O -0.1491(5) 0.3523(6) 0.2213(5) 0.0471(15) Uani 1 1 d . . . . .
C20 C -0.0882(7) 0.7018(7) 0.1852(7) 0.0379(18) Uani 1 1 d . . . . .
O2 O -0.2962(7) 0.0778(6) 0.1223(6) 0.0600(17) Uani 1 1 d . . . . .
C23 C 0.2715(8) 0.3037(9) 0.3327(8) 0.051(2) Uani 1 1 d . . . . .
H23A H 0.2978 0.2728 0.3964 0.062 Uiso 1 1 calc R U . . .
C29 C 0.1254(7) 0.4245(7) 0.0406(7) 0.0363(18) Uani 1 1 d . . . . .
C31 C 0.3650(8) 0.3565(9) 0.0917(8) 0.052(2) Uani 1 1 d . . . . .
H31A H 0.4456 0.3353 0.1093 0.063 Uiso 1 1 calc R U . . .
C32 C -0.2880(8) 0.7477(8) 0.0563(8) 0.050(2) Uani 1 1 d . . . . .
H32A H -0.3317 0.8067 0.0357 0.060 Uiso 1 1 calc R U . . .
C33 C 0.1227(8) 0.8831(7) 0.3640(7) 0.0393(19) Uani 1 1 d . . . . .
C34 C 0.3012(7) 0.3526(7) 0.1700(7) 0.0360(18) Uani 1 1 d . . . . .
C36 C 0.1871(8) 0.4219(8) -0.0345(7) 0.0386(18) Uani 1 1 d . . . . .
C37 C 0.1557(8) 0.3416(8) 0.3005(7) 0.0446(19) Uani 1 1 d . . . . .
H37A H 0.1079 0.3397 0.3458 0.053 Uiso 1 1 calc R U . . .
O1 O -0.4042(6) 0.2361(6) 0.0199(5) 0.0496(16) Uani 1 1 d . . . . .
C41 C -0.3549(8) 0.6129(9) -0.0097(8) 0.054(2) Uani 1 1 d . . . . .
H41A H -0.4462 0.5779 -0.0774 0.064 Uiso 1 1 calc R U . . .
C46 C 0.3477(8) 0.3118(8) 0.2704(8) 0.048(2) Uani 1 1 d . . . . .
H46A H 0.4288 0.2907 0.2938 0.057 Uiso 1 1 calc R U . . .
C50 C -0.1484(8) 0.7962(8) 0.1585(8) 0.044(2) Uani 1 1 d . . . . .
C51 C -0.0698(9) 0.9382(8) 0.2375(8) 0.049(2) Uani 1 1 d . . . . .
H51A H -0.1089 1.0014 0.2213 0.059 Uiso 1 1 calc R U . . .
C52 C 0.2284(8) 0.6915(8) 0.4056(8) 0.050(2) Uani 1 1 d . . . . .
H52A H 0.2657 0.6267 0.4200 0.060 Uiso 1 1 calc R U . . .
C53 C 0.0611(9) 0.9775(9) 0.3348(8) 0.053(3) Uani 1 1 d . . . . .
H53A H 0.1125 1.0691 0.3844 0.064 Uiso 1 1 calc R U . . .
C57 C 0.0493(7) 0.7467(7) 0.2871(6) 0.0357(17) Uani 1 1 d . . . . .
C58 C 0.2541(9) 0.9199(9) 0.4654(8) 0.053(3) Uani 1 1 d . . . . .
H58A H 0.3062 1.0100 0.5189 0.064 Uiso 1 1 calc R U . . .
C67 C 0.3135(8) 0.3886(8) -0.0017(8) 0.044(2) Uani 1 1 d . . . . .
H67A H 0.3583 0.3904 -0.0494 0.053 Uiso 1 1 calc R U . . .
C68 C 0.1262(9) 0.4566(9) -0.1353(8) 0.054(2) Uani 1 1 d . . . . .
H68A H 0.1684 0.4626 -0.1846 0.065 Uiso 1 1 calc R U . . .
C69 C -0.0504(8) 0.4844(8) -0.0780(7) 0.048(2) Uani 1 1 d . . . . .
H69A H -0.1293 0.5078 -0.0922 0.058 Uiso 1 1 calc R U . . .
C71 C 0.3073(10) 0.8240(10) 0.4871(9) 0.066(3) Uani 1 1 d . . . . .
H71A H 0.3951 0.8476 0.5555 0.079 Uiso 1 1 calc R U . . .
C74 C 0.0011(10) 0.4822(10) -0.1609(8) 0.061(2) Uani 1 1 d . . . . .
H74A H -0.0464 0.4973 -0.2312 0.074 Uiso 1 1 calc R U . . .
C75 C -0.2881(8) 0.5254(9) 0.0228(8) 0.049(2) Uani 1 1 d . . . . .
H75A H -0.3377 0.4326 -0.0231 0.059 Uiso 1 1 calc R U . . .
Se3 Se 1.27444(7) 1.30643(7) 0.64642(6) 0.03514(17) Uani 1 1 d . . . . .
Cu2 Cu 1.05224(8) 1.05012(8) 0.65900(8) 0.0348(2) Uani 1 1 d . . . . .
N7 N 0.8980(6) 1.1238(6) 0.6155(6) 0.0376(15) Uani 1 1 d . . . . .
N6 N 1.1771(6) 0.9480(6) 0.7065(6) 0.0379(16) Uani 1 1 d . . . . .
N8 N 1.0058(6) 1.0541(6) 0.8080(5) 0.0390(16) Uani 1 1 d . . . . .
N5 N 0.9135(6) 0.8616(6) 0.5207(6) 0.0394(16) Uani 1 1 d . . . . .
O7 O 1.2227(6) 1.2188(5) 0.7219(5) 0.0502(15) Uani 1 1 d . . . . .
C14 C 1.1077(7) 0.8110(7) 0.6427(6) 0.0330(16) Uani 1 1 d . . . . .
C16 C 0.8909(7) 1.0879(7) 0.7865(6) 0.0334(17) Uani 1 1 d . . . . .
C17 C 0.8327(7) 1.1240(8) 0.6853(7) 0.0408(19) Uani 1 1 d . . . . .
C21 C 0.8946(9) 0.6269(8) 0.4666(7) 0.045(2) Uani 1 1 d . . . . .
C24 C 0.7282(9) 1.1931(9) 0.4884(9) 0.055(2) Uani 1 1 d . . . . .
H24A H 0.6923 1.2120 0.4184 0.066 Uiso 1 1 calc R U . . .
C25 C 0.9582(9) 0.5381(8) 0.4975(8) 0.047(2) Uani 1 1 d . . . . .
H25A H 0.9073 0.4457 0.4503 0.056 Uiso 1 1 calc R U . . .
C26 C 0.8290(8) 1.0920(8) 0.8649(7) 0.0399(19) Uani 1 1 d . . . . .
C28 C 0.7138(7) 1.1597(8) 0.6602(7) 0.0396(19) Uani 1 1 d . . . . .
C35 C 1.0926(9) 0.5805(8) 0.5945(8) 0.051(2) Uani 1 1 d . . . . .
H35A H 1.1331 0.5183 0.6107 0.061 Uiso 1 1 calc R U . . .
C38 C 1.0656(8) 1.0282(8) 0.9058(7) 0.048(2) Uani 1 1 d . . . . .
H38A H 1.1445 1.0048 0.9200 0.058 Uiso 1 1 calc R U . . .
O6 O 1.3932(5) 1.2662(6) 0.6198(6) 0.0560(16) Uani 1 1 d . . . . .
C42 C 0.8978(10) 1.0635(10) 0.9689(8) 0.054(3) Uani 1 1 d . . . . .
H42A H 0.8606 1.0653 1.0221 0.065 Uiso 1 1 calc R U . . .
C43 C 1.3101(8) 0.9967(7) 0.8005(7) 0.041(2) Uani 1 1 d . . . . .
H43A H 1.3579 1.0899 0.8445 0.049 Uiso 1 1 calc R U . . .
C44 C 1.3797(8) 0.9121(8) 0.8351(8) 0.049(2) Uani 1 1 d . . . . .
H44A H 1.4722 0.9482 0.9016 0.059 Uiso 1 1 calc R U . . .
C45 C 1.1696(8) 0.7199(7) 0.6701(7) 0.041(2) Uani 1 1 d . . . . .
C48 C 0.9656(7) 0.7643(7) 0.5392(7) 0.0345(17) Uani 1 1 d . . . . .
C54 C 0.6640(9) 1.1970(9) 0.5587(8) 0.055(2) Uani 1 1 d . . . . .
H54A H 0.5872 1.2243 0.5399 0.067 Uiso 1 1 calc R U . . .
C55 C 0.8467(8) 1.1609(8) 0.5222(8) 0.046(2) Uani 1 1 d . . . . .
H55A H 0.8940 1.1654 0.4765 0.055 Uiso 1 1 calc R U . . .
O5 O 1.1315(6) 1.2749(6) 0.5192(5) 0.0540(16) Uani 1 1 d . . . . .
C59 C 0.7588(9) 0.5906(8) 0.3665(8) 0.053(2) Uani 1 1 d . . . . .
H59A H 0.7024 0.4998 0.3160 0.063 Uiso 1 1 calc R U . . .
C62 C 0.7882(8) 0.8213(9) 0.4203(8) 0.053(2) Uani 1 1 d . . . . .
H62A H 0.7524 0.8857 0.4016 0.064 Uiso 1 1 calc R U . . .
C63 C 0.6536(8) 1.1596(9) 0.7387(8) 0.049(2) Uani 1 1 d . . . . .
H63A H 0.5736 1.1819 0.7219 0.059 Uiso 1 1 calc R U . . .
C64 C 0.7096(8) 1.1281(9) 0.8374(8) 0.049(2) Uani 1 1 d . . . . .
H64A H 0.6686 1.1302 0.8879 0.059 Uiso 1 1 calc R U . . .
C65 C 0.7097(10) 0.6863(10) 0.3431(8) 0.063(3) Uani 1 1 d . . . . .
H65A H 0.6220 0.6616 0.2743 0.076 Uiso 1 1 calc R U . . .
C66 C 1.3098(8) 0.7751(8) 0.7695(8) 0.049(2) Uani 1 1 d . . . . .
H66A H 1.3558 0.7180 0.7910 0.059 Uiso 1 1 calc R U . . .
C70 C 1.0130(9) 1.0345(9) 0.9937(8) 0.057(3) Uani 1 1 d . . . . .
H70A H 1.0588 1.0187 1.0639 0.068 Uiso 1 1 calc R U . . .
O8 O 1.3448(5) 1.4680(5) 0.7325(5) 0.0440(14) Uani 1 1 d . . . . .
O10 O 0.5874(8) 0.9153(7) 0.2239(7) 0.088(2) Uani 1 1 d . . . . .
H10C H 0.6202 0.9642 0.1902 0.106 Uiso 1 1 d R U . . .
O12 O 0.6597(7) 0.4899(8) 0.7253(8) 0.092(3) Uani 1 1 d . . . . .
H12C H 0.5827 0.4220 0.7028 0.110 Uiso 1 1 d R U . . .
O11 O 0.44805(15) 0.6091(6) 0.6060(4) 0.106(3) Uani 1 1 d D . . . .
H11C H 0.4330 0.5694 0.6523 0.128 Uiso 1 1 d R U . . .
O9 O 0.3544(9) 1.0063(8) 0.1076(9) 0.107(3) Uani 1 1 d . . . . .
H9C H 0.4384 1.0697 0.1487 0.129 Uiso 1 1 d R U . . .
C93 C 0.3407(10) 0.9060(12) 0.1520(15) 0.112(5) Uani 1 1 d D . . . .
H93A H 0.3712 0.9531 0.2368 0.134 Uiso 1 1 calc R U . . .
C95 C 0.60283(15) 0.6463(8) 0.6358(4) 0.185(6) Uani 1 1 d D U . . .
H95A H 0.6278 0.7084 0.5960 0.221 Uiso 1 1 d R U . . .
C92 C 0.4430(15) 0.8353(14) 0.1580(18) 0.150(9) Uani 1 1 d . . . . .
H92A H 0.4219 0.7655 0.1908 0.180 Uiso 1 1 calc R U . . .
H92B H 0.4213 0.7897 0.0763 0.180 Uiso 1 1 calc R U . . .
C94 C 0.6487(13) 0.5392(12) 0.6285(13) 0.159(6) Uani 1 1 d D U . . .
H94A H 0.5742 0.4624 0.5552 0.191 Uiso 1 1 d R U . . .
H94B H 0.7394 0.5494 0.6284 0.191 Uiso 1 1 d R U . . .
C91 C 0.1974(18) 0.8016(19) 0.106(2) 0.219(11) Uani 1 1 d D . . . .
H91A H 0.2050 0.7376 0.1459 0.329 Uiso 1 1 calc R U . . .
H91B H 0.1365 0.8430 0.1207 0.329 Uiso 1 1 calc R U . . .
H91C H 0.1556 0.7551 0.0207 0.329 Uiso 1 1 calc R U . . .
C96 C 0.666(2) 0.739(2) 0.7596(16) 0.284(14) Uani 1 1 d D U . . .
H96A H 0.7698 0.7763 0.7971 0.426 Uiso 1 1 d R U . . .
H96B H 0.6327 0.8111 0.7585 0.426 Uiso 1 1 d R U . . .
H96D H 0.6349 0.6902 0.8043 0.426 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 O3 1.592(6) . ?
Se1 O1 1.621(6) . ?
Se1 O2 1.623(6) . ?
Se1 O4 1.649(5) . ?
Cu1 O4 1.949(6) . ?
Cu1 N1 2.006(6) . ?
Cu1 N4 2.022(6) . ?
Cu1 N2 2.063(7) . ?
Cu1 N3 2.190(6) . ?
N2 C69 1.333(11) . ?
N2 C29 1.366(9) . ?
N4 C75 1.295(9) . ?
N4 C20 1.347(9) . ?
N3 C52 1.310(10) . ?
N3 C57 1.352(10) . ?
N1 C37 1.339(11) . ?
N1 C11 1.351(10) . ?
C11 C34 1.389(10) . ?
C11 C29 1.427(11) . ?
C20 C50 1.408(11) . ?
C20 C57 1.411(9) . ?
C23 C46 1.374(13) . ?
C23 C37 1.380(11) . ?
C29 C36 1.389(12) . ?
C31 C67 1.288(13) . ?
C31 C34 1.446(13) . ?
C32 C41 1.350(11) . ?
C32 C50 1.420(10) . ?
C33 C58 1.383(11) . ?
C33 C57 1.394(10) . ?
C33 C53 1.425(13) . ?
C34 C46 1.415(12) . ?
C36 C68 1.400(13) . ?
C36 C67 1.455(11) . ?
C41 C75 1.399(13) . ?
C50 C51 1.448(10) . ?
C51 C53 1.350(11) . ?
C52 C71 1.381(12) . ?
C58 C71 1.366(15) . ?
C68 C74 1.401(14) . ?
C69 C74 1.399(14) . ?
Se3 O6 1.619(6) . ?
Se3 O5 1.643(5) . ?
Se3 O8 1.644(5) . ?
Se3 O7 1.657(6) . ?
Cu2 O7 1.951(5) . ?
Cu2 N6 1.997(6) . ?
Cu2 N7 2.007(6) . ?
Cu2 N5 2.079(6) . ?
Cu2 N8 2.182(7) . ?
N7 C55 1.321(11) . ?
N7 C17 1.360(11) . ?
N6 C43 1.332(9) . ?
N6 C14 1.365(9) . ?
N8 C38 1.310(10) . ?
N8 C16 1.352(10) . ?
N5 C62 1.332(10) . ?
N5 C48 1.366(10) . ?
C14 C45 1.387(11) . ?
C14 C48 1.447(9) . ?
C16 C17 1.409(11) . ?
C16 C26 1.430(12) . ?
C17 C28 1.400(11) . ?
C21 C25 1.386(12) . ?
C21 C48 1.390(10) . ?
C21 C59 1.406(11) . ?
C24 C54 1.357(14) . ?
C24 C55 1.369(12) . ?
C25 C35 1.366(11) . ?
C26 C64 1.406(12) . ?
C26 C42 1.410(12) . ?
C28 C54 1.407(13) . ?
C28 C63 1.418(13) . ?
C35 C45 1.416(10) . ?
C38 C70 1.467(13) . ?
C42 C70 1.321(14) . ?
C43 C44 1.395(11) . ?
C44 C66 1.368(11) . ?
C45 C66 1.403(10) . ?
C59 C65 1.344(14) . ?
C62 C65 1.384(12) . ?
C63 C64 1.348(13) . ?
O10 C92 1.356(15) . ?
O12 C94 1.446(17) . ?
O11 C95 1.4898(13) . ?
O9 C93 1.347(17) . ?
C93 C91 1.449(17) . ?
C93 C92 1.52(2) . ?
C95 C94 1.403(14) . ?
C95 C96 1.459(16) . ?

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
O3 Se1 O1 110.4(3) . . ?
O3 Se1 O2 108.6(3) . . ?
O1 Se1 O2 110.1(3) . . ?
O3 Se1 O4 107.2(3) . . ?
O1 Se1 O4 108.8(3) . . ?
O2 Se1 O4 111.8(3) . . ?
O4 Cu1 N1 92.5(3) . . ?
O4 Cu1 N4 98.2(3) . . ?
N1 Cu1 N4 167.9(2) . . ?
O4 Cu1 N2 146.3(2) . . ?
N1 Cu1 N2 80.7(3) . . ?
N4 Cu1 N2 93.3(3) . . ?
O4 Cu1 N3 104.0(2) . . ?
N1 Cu1 N3 92.5(2) . . ?
N4 Cu1 N3 79.6(2) . . ?
N2 Cu1 N3 109.2(2) . . ?
C69 N2 C29 117.0(8) . . ?
C69 N2 Cu1 131.5(6) . . ?
C29 N2 Cu1 111.4(5) . . ?
C75 N4 C20 119.9(7) . . ?
C75 N4 Cu1 126.2(6) . . ?
C20 N4 Cu1 113.7(5) . . ?
C52 N3 C57 118.7(7) . . ?
C52 N3 Cu1 132.3(6) . . ?
C57 N3 Cu1 108.9(4) . . ?
C37 N1 C11 118.5(6) . . ?
C37 N1 Cu1 127.1(6) . . ?
C11 N1 Cu1 114.0(5) . . ?
N1 C11 C34 123.1(7) . . ?
N1 C11 C29 116.1(7) . . ?
C34 C11 C29 120.8(8) . . ?
Se1 O4 Cu1 128.9(3) . . ?
N4 C20 C50 121.0(6) . . ?
N4 C20 C57 119.3(7) . . ?
C50 C20 C57 119.7(6) . . ?
C46 C23 C37 119.7(8) . . ?
N2 C29 C36 124.0(7) . . ?
N2 C29 C11 116.6(8) . . ?
C36 C29 C11 119.2(7) . . ?
C67 C31 C34 122.0(8) . . ?
C41 C32 C50 117.6(8) . . ?
C58 C33 C57 117.5(8) . . ?
C58 C33 C53 123.2(7) . . ?
C57 C33 C53 119.3(7) . . ?
C11 C34 C46 117.3(8) . . ?
C11 C34 C31 117.8(8) . . ?
C46 C34 C31 124.9(7) . . ?
C29 C36 C68 117.5(7) . . ?
C29 C36 C67 118.4(7) . . ?
C68 C36 C67 124.0(8) . . ?
N1 C37 C23 122.3(8) . . ?
C32 C41 C75 120.5(7) . . ?
C23 C46 C34 119.1(7) . . ?
C20 C50 C32 118.5(7) . . ?
C20 C50 C51 119.6(7) . . ?
C32 C50 C51 121.8(8) . . ?
C53 C51 C50 119.1(8) . . ?
N3 C52 C71 122.9(9) . . ?
C51 C53 C33 122.0(8) . . ?
N3 C57 C33 122.1(6) . . ?
N3 C57 C20 117.7(6) . . ?
C33 C57 C20 120.2(7) . . ?
C71 C58 C33 120.0(8) . . ?
C31 C67 C36 121.6(9) . . ?
C36 C68 C74 119.3(9) . . ?
N2 C69 C74 123.7(8) . . ?
C58 C71 C52 118.7(8) . . ?
C69 C74 C68 118.2(9) . . ?
N4 C75 C41 122.4(8) . . ?
O6 Se3 O5 110.3(3) . . ?
O6 Se3 O8 111.0(3) . . ?
O5 Se3 O8 109.8(3) . . ?
O6 Se3 O7 110.4(3) . . ?
O5 Se3 O7 109.2(3) . . ?
O8 Se3 O7 106.0(3) . . ?
O7 Cu2 N6 91.3(2) . . ?
O7 Cu2 N7 99.1(2) . . ?
N6 Cu2 N7 168.3(3) . . ?
O7 Cu2 N5 146.7(3) . . ?
N6 Cu2 N5 81.1(2) . . ?
N7 Cu2 N5 92.9(2) . . ?
O7 Cu2 N8 104.8(2) . . ?
N6 Cu2 N8 92.7(3) . . ?
N7 Cu2 N8 79.5(3) . . ?
N5 Cu2 N8 107.9(3) . . ?
C55 N7 C17 117.6(7) . . ?
C55 N7 Cu2 127.1(6) . . ?
C17 N7 Cu2 115.1(5) . . ?
C43 N6 C14 118.5(6) . . ?
C43 N6 Cu2 126.9(5) . . ?
C14 N6 Cu2 114.0(4) . . ?
C38 N8 C16 119.1(8) . . ?
C38 N8 Cu2 132.1(6) . . ?
C16 N8 Cu2 108.7(5) . . ?
C62 N5 C48 116.4(6) . . ?
C62 N5 Cu2 132.1(6) . . ?
C48 N5 Cu2 111.5(4) . . ?
Se3 O7 Cu2 128.4(3) . . ?
N6 C14 C45 123.2(6) . . ?
N6 C14 C48 116.1(6) . . ?
C45 C14 C48 120.6(6) . . ?
N8 C16 C17 118.9(8) . . ?
N8 C16 C26 122.2(7) . . ?
C17 C16 C26 118.8(7) . . ?
N7 C17 C28 122.4(8) . . ?
N7 C17 C16 117.0(7) . . ?
C28 C17 C16 120.6(8) . . ?
C25 C21 C48 119.6(7) . . ?
C25 C21 C59 125.7(7) . . ?
C48 C21 C59 114.7(8) . . ?
C54 C24 C55 118.9(9) . . ?
C35 C25 C21 122.7(7) . . ?
C64 C26 C42 124.3(9) . . ?
C64 C26 C16 119.3(8) . . ?
C42 C26 C16 116.3(8) . . ?
C17 C28 C54 117.0(8) . . ?
C17 C28 C63 118.8(8) . . ?
C54 C28 C63 124.2(8) . . ?
C25 C35 C45 119.5(8) . . ?
N8 C38 C70 122.6(8) . . ?
C70 C42 C26 122.5(9) . . ?
N6 C43 C44 122.1(7) . . ?
C66 C44 C43 118.9(7) . . ?
C14 C45 C66 116.6(7) . . ?
C14 C45 C35 119.1(7) . . ?
C66 C45 C35 124.2(7) . . ?
N5 C48 C21 125.5(6) . . ?
N5 C48 C14 116.2(6) . . ?
C21 C48 C14 118.3(7) . . ?
C24 C54 C28 119.8(8) . . ?
N7 C55 C24 124.1(9) . . ?
C65 C59 C21 120.5(8) . . ?
N5 C62 C65 121.9(9) . . ?
C64 C63 C28 121.5(8) . . ?
C63 C64 C26 120.9(9) . . ?
C59 C65 C62 120.8(8) . . ?
C44 C66 C45 120.8(8) . . ?
C42 C70 C38 117.2(8) . . ?
O9 C93 C91 119.0(14) . . ?
O9 C93 C92 116.3(14) . . ?
C91 C93 C92 107.6(13) . . ?
C94 C95 C96 112.7(12) . . ?
C94 C95 O11 116.3(7) . . ?
C96 C95 O11 96.2(10) . . ?
O10 C92 C93 116.6(11) . . ?
C95 C94 O12 111.7(11) . . ?

_refine_diff_density_max         1.155
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.107



