# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2112699'
loop_
_audit_author_name
_audit_author_address
'Aditya Upadhyay and Sangit Kumar'
;IISER Bhopal
India
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H33 Cu N2 O4 Se4'
_chemical_formula_weight         1105.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.7004(15)
_cell_length_b                   12.8883(18)
_cell_length_c                   13.2533(17)
_cell_angle_alpha                95.014(4)
_cell_angle_beta                 90.846(5)
_cell_angle_gamma                92.024(4)
_cell_volume                     2159.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    2392
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.28

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    3.926
_shelx_estimated_absorpt_T_min   0.3545
_shelx_estimated_absorpt_T_max   0.7460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3545
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24989
_diffrn_reflns_av_unetI/netI     0.2006
_diffrn_reflns_av_R_equivalents  0.1251
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.636
_diffrn_reflns_theta_max         30.091
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             12048
_reflns_number_gt                6448
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0541P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12048
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.2054
_refine_ls_wR_factor_gt          0.1703
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.34466(6) 0.63037(6) 0.53238(5) 0.02349(18) Uani 1 1 d . . . . .
Se02 Se 0.05224(6) 0.63190(6) 0.85834(5) 0.02524(19) Uani 1 1 d . . . . .
Se03 Se 0.34561(6) 0.65356(6) 0.96846(5) 0.02462(19) Uani 1 1 d . . . . .
Se04 Se 0.39059(6) 0.90750(6) 0.63703(5) 0.02618(19) Uani 1 1 d . . . . .
Cu1 Cu 0.39601(6) 0.57696(7) 0.74627(6) 0.0185(2) Uani 1 1 d . . . . .
O1 O 0.4214(4) 0.7258(4) 0.7648(3) 0.0228(11) Uani 1 1 d . . . . .
O2 O 0.2448(4) 0.5765(4) 0.7351(3) 0.0210(10) Uani 1 1 d . . . . .
N1 N 0.3897(4) 0.4217(4) 0.7168(4) 0.0198(12) Uani 1 1 d . . . . .
N2 N 0.5477(4) 0.5526(5) 0.7707(4) 0.0222(13) Uani 1 1 d . . . . .
C1 C 0.1938(5) 0.6464(5) 0.6914(5) 0.0170(14) Uani 1 1 d . . . . .
O3 O 0.0802(5) 1.0587(5) 0.8950(5) 0.0569(19) Uani 1 1 d . . . . .
C2 C 0.0987(5) 0.6845(5) 0.7373(5) 0.0193(14) Uani 1 1 d . . . . .
C3 C 0.3528(5) 0.7874(5) 0.8079(5) 0.0201(15) Uani 1 1 d . . . . .
C4 C 0.3273(5) 0.8799(5) 0.7615(5) 0.0199(15) Uani 1 1 d . . . . .
C5 C 0.3041(5) 0.7700(5) 0.8992(5) 0.0201(15) Uani 1 1 d . . . . .
C6 C 0.5710(6) 0.4499(6) 0.7556(5) 0.0240(16) Uani 1 1 d . . . . .
O4 O -0.0401(5) 0.9416(6) 0.6095(5) 0.066(2) Uani 1 1 d . . . . .
C7 C 0.0475(5) 0.7661(6) 0.6982(5) 0.0239(16) Uani 1 1 d . . . . .
C8 C 0.1718(5) 0.7644(6) 0.5602(5) 0.0243(16) Uani 1 1 d . . . . .
H8 H 0.195060 0.790005 0.498972 0.029 Uiso 1 1 calc R U . . .
C9 C 0.4851(6) 0.3802(6) 0.7261(5) 0.0230(16) Uani 1 1 d . . . . .
C10 C 0.2489(6) 0.9423(6) 0.8011(5) 0.0265(16) Uani 1 1 d . . . . .
H10 H 0.230169 1.001547 0.767717 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2276(5) 0.8353(6) 0.9393(5) 0.0237(16) Uani 1 1 d . . . . .
H11 H 0.196236 0.821824 1.001720 0.028 Uiso 1 1 calc R U . . .
C12 C 0.2230(5) 0.6854(6) 0.5989(5) 0.0234(16) Uani 1 1 d . . . . .
C13 C 0.5333(5) 0.9357(6) 0.6810(6) 0.0260(17) Uani 1 1 d . . . . .
C14 C 0.0850(5) 0.8084(6) 0.6097(5) 0.0245(16) Uani 1 1 d . . . . .
C15 C 0.0414(5) 0.4860(6) 0.8150(5) 0.0239(16) Uani 1 1 d . . . . .
C16 C 0.5006(7) 0.2725(6) 0.7080(5) 0.0294(18) Uani 1 1 d . . . . .
C17 C 0.1962(6) 0.9200(6) 0.8897(6) 0.0257(16) Uani 1 1 d . . . . .
C18 C 0.2865(5) 0.4954(6) 0.4867(5) 0.0212(15) Uani 1 1 d . . . . .
C19 C 0.3083(6) 0.3591(6) 0.6904(5) 0.0274(17) Uani 1 1 d . . . . .
H19 H 0.241099 0.388102 0.683769 0.033 Uiso 1 1 calc R U . . .
C20 C 0.1429(7) 0.3705(6) 0.4511(6) 0.0333(19) Uani 1 1 d . . . . .
H20 H 0.069355 0.354178 0.449566 0.040 Uiso 1 1 calc R U . . .
C21 C 0.0146(6) 0.4477(6) 0.7181(5) 0.0286(17) Uani 1 1 d . . . . .
H21 H 0.003794 0.494155 0.667360 0.034 Uiso 1 1 calc R U . . .
C22 C 0.2132(7) 0.2934(7) 0.4207(6) 0.037(2) Uani 1 1 d . . . . .
H22 H 0.188336 0.224875 0.397583 0.045 Uiso 1 1 calc R U . . .
C23 C 0.4828(6) 0.7112(6) 1.0141(5) 0.0241(16) Uani 1 1 d . . . . .
C24 C 0.6717(6) 0.4128(7) 0.7687(5) 0.0295(18) Uani 1 1 d . . . . .
C25 C 0.6260(6) 0.6209(6) 0.7987(5) 0.0285(17) Uani 1 1 d . . . . .
H25 H 0.611281 0.692834 0.808542 0.034 Uiso 1 1 calc R U . . .
C26 C 0.6074(6) 0.9547(6) 0.6057(6) 0.0291(18) Uani 1 1 d . . . . .
H26 H 0.584784 0.951610 0.536806 0.035 Uiso 1 1 calc R U . . .
C27 C 0.3555(6) 0.4182(6) 0.4560(5) 0.0290(17) Uani 1 1 d . . . . .
H27 H 0.429031 0.434620 0.456366 0.035 Uiso 1 1 calc R U . . .
C28 C 0.6612(6) 0.6836(7) 1.0615(6) 0.035(2) Uani 1 1 d . . . . .
H28 H 0.714866 0.636347 1.073254 0.042 Uiso 1 1 calc R U . . .
C29 C 0.5686(6) 0.9422(7) 0.7817(6) 0.0323(18) Uani 1 1 d . . . . .
H29 H 0.520408 0.931338 0.834209 0.039 Uiso 1 1 calc R U . . .
C30 C 0.1794(6) 0.4701(6) 0.4833(6) 0.0311(18) Uani 1 1 d . . . . .
H30 H 0.130718 0.521964 0.503284 0.037 Uiso 1 1 calc R U . . .
C31 C 0.6068(7) 0.2371(7) 0.7224(6) 0.040(2) Uani 1 1 d . . . . .
H31 H 0.619560 0.164818 0.711403 0.048 Uiso 1 1 calc R U . . .
C32 C 0.4133(7) 0.2073(6) 0.6820(6) 0.036(2) Uani 1 1 d . . . . .
H32 H 0.419935 0.133999 0.671608 0.043 Uiso 1 1 calc R U . . .
C33 C 0.0573(6) 0.4165(6) 0.8893(6) 0.0321(19) Uani 1 1 d . . . . .
H33 H 0.078214 0.441970 0.956278 0.038 Uiso 1 1 calc R U . . .
C34 C 0.3199(7) 0.3193(7) 0.4252(6) 0.040(2) Uani 1 1 d . . . . .
H34 H 0.369089 0.267489 0.406519 0.048 Uiso 1 1 calc R U . . .
C35 C 0.5623(6) 0.6459(6) 1.0327(5) 0.0299(18) Uani 1 1 d . . . . .
H35 H 0.548401 0.572717 1.025405 0.036 Uiso 1 1 calc R U . . .
C36 C 0.6865(7) 0.3035(7) 0.7507(6) 0.037(2) Uani 1 1 d . . . . .
H36 H 0.754901 0.277583 0.759070 0.044 Uiso 1 1 calc R U . . .
C37 C 0.3171(7) 0.2512(6) 0.6715(6) 0.0328(19) Uani 1 1 d . . . . .
H37 H 0.256639 0.208422 0.651581 0.039 Uiso 1 1 calc R U . . .
C38 C 0.7300(6) 0.5900(8) 0.8140(6) 0.039(2) Uani 1 1 d . . . . .
H38 H 0.784686 0.640023 0.834158 0.047 Uiso 1 1 calc R U . . .
C39 C 0.5040(7) 0.8187(7) 1.0271(6) 0.035(2) Uani 1 1 d . . . . .
H39 H 0.450074 0.865571 1.015129 0.043 Uiso 1 1 calc R U . . .
C40 C 0.7502(6) 0.4862(8) 0.7992(6) 0.039(2) Uani 1 1 d . . . . .
H40 H 0.819717 0.464227 0.810135 0.046 Uiso 1 1 calc R U . . .
C41 C 0.0162(7) 0.2704(7) 0.7658(7) 0.039(2) Uani 1 1 d . . . . .
H41 H 0.007862 0.197403 0.748655 0.047 Uiso 1 1 calc R U . . .
C42 C 0.1126(6) 0.9837(7) 0.9314(7) 0.037(2) Uani 1 1 d . . . . .
H42 H 0.081275 0.964602 0.992093 0.045 Uiso 1 1 calc R U . . .
C43 C 0.0346(6) 0.8952(7) 0.5691(7) 0.042(2) Uani 1 1 d . . . . .
H43 H 0.060367 0.918200 0.507640 0.050 Uiso 1 1 calc R U . . .
C44 C 0.7453(7) 0.9815(7) 0.7300(8) 0.046(2) Uani 1 1 d . . . . .
H44 H 0.817728 0.995783 0.746647 0.055 Uiso 1 1 calc R U . . .
C45 C 0.6029(7) 0.8565(7) 1.0572(6) 0.039(2) Uani 1 1 d . . . . .
H45 H 0.616303 0.929649 1.067051 0.047 Uiso 1 1 calc R U . . .
C46 C 0.6840(7) 0.7895(8) 1.0735(6) 0.041(2) Uani 1 1 d . . . . .
H46 H 0.752902 0.816019 1.092461 0.049 Uiso 1 1 calc R U . . .
C47 C 0.6742(7) 0.9648(7) 0.8047(7) 0.042(2) Uani 1 1 d . . . . .
H47 H 0.697906 0.968746 0.873264 0.050 Uiso 1 1 calc R U . . .
C48 C 0.7100(6) 0.9772(7) 0.6300(7) 0.040(2) Uani 1 1 d . . . . .
H48 H 0.758339 0.990185 0.578157 0.048 Uiso 1 1 calc R U . . .
C49 C 0.0030(6) 0.3405(7) 0.6938(7) 0.041(2) Uani 1 1 d . . . . .
H49 H -0.014364 0.314843 0.626015 0.049 Uiso 1 1 calc R U . . .
C50 C 0.0420(7) 0.3105(7) 0.8639(6) 0.039(2) Uani 1 1 d . . . . .
H50 H 0.049512 0.263902 0.915027 0.047 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
Se01 C18 1.910(7) . ?
Se01 C12 1.917(7) . ?
Se02 C2 1.890(6) . ?
Se02 C15 1.917(8) . ?
Se03 C5 1.912(7) . ?
Se03 C23 1.937(7) . ?
Se04 C4 1.901(6) . ?
Se04 C13 1.909(7) . ?
Cu1 O2 1.923(5) . ?
Cu1 O1 1.927(5) . ?
Cu1 N2 1.990(6) . ?
Cu1 N1 2.004(6) . ?
O1 C3 1.305(8) . ?
O2 C1 1.299(8) . ?
N1 C19 1.313(9) . ?
N1 C9 1.349(9) . ?
N2 C25 1.331(9) . ?
N2 C6 1.365(9) . ?
C1 C12 1.415(9) . ?
C1 C2 1.442(9) . ?
O3 C42 1.201(10) . ?
C2 C7 1.389(10) . ?
C3 C5 1.399(9) . ?
C3 C4 1.434(10) . ?
C4 C10 1.383(10) . ?
C5 C11 1.389(10) . ?
C6 C24 1.395(10) . ?
C6 C9 1.417(10) . ?
O4 C43 1.242(10) . ?
C7 C14 1.417(9) . ?
C8 C12 1.360(10) . ?
C8 C14 1.402(10) . ?
C8 H8 0.9500 . ?
C9 C16 1.410(10) . ?
C10 C17 1.406(10) . ?
C10 H10 0.9500 . ?
C11 C17 1.391(10) . ?
C11 H11 0.9500 . ?
C13 C29 1.396(10) . ?
C13 C26 1.412(9) . ?
C14 C43 1.449(11) . ?
C15 C21 1.369(10) . ?
C15 C33 1.405(10) . ?
C16 C32 1.387(12) . ?
C16 C31 1.454(11) . ?
C17 C42 1.451(10) . ?
C18 C30 1.386(10) . ?
C18 C27 1.387(10) . ?
C19 C37 1.400(10) . ?
C19 H19 0.9500 . ?
C20 C30 1.380(10) . ?
C20 C22 1.396(12) . ?
C20 H20 0.9500 . ?
C21 C49 1.393(11) . ?
C21 H21 0.9500 . ?
C22 C34 1.384(12) . ?
C22 H22 0.9500 . ?
C23 C35 1.370(10) . ?
C23 C39 1.398(11) . ?
C24 C40 1.381(12) . ?
C24 C36 1.427(12) . ?
C25 C38 1.410(11) . ?
C25 H25 0.9500 . ?
C26 C48 1.353(11) . ?
C26 H26 0.9500 . ?
C27 C34 1.363(11) . ?
C27 H27 0.9500 . ?
C28 C35 1.367(11) . ?
C28 C46 1.381(12) . ?
C28 H28 0.9500 . ?
C29 C47 1.386(11) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.330(12) . ?
C31 H31 0.9500 . ?
C32 C37 1.375(11) . ?
C32 H32 0.9500 . ?
C33 C50 1.385(11) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C40 1.369(12) . ?
C38 H38 0.9500 . ?
C39 C45 1.371(11) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C49 1.382(12) . ?
C41 C50 1.387(12) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C47 1.375(12) . ?
C44 C48 1.389(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(12) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?

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
C18 Se01 C12 98.4(3) . . ?
C2 Se02 C15 99.8(3) . . ?
C5 Se03 C23 96.7(3) . . ?
C4 Se04 C13 100.5(3) . . ?
O2 Cu1 O1 97.8(2) . . ?
O2 Cu1 N2 169.0(2) . . ?
O1 Cu1 N2 91.3(2) . . ?
O2 Cu1 N1 89.3(2) . . ?
O1 Cu1 N1 171.7(2) . . ?
N2 Cu1 N1 82.2(2) . . ?
C3 O1 Cu1 121.7(4) . . ?
C1 O2 Cu1 123.5(4) . . ?
C19 N1 C9 118.6(6) . . ?
C19 N1 Cu1 129.2(5) . . ?
C9 N1 Cu1 112.2(5) . . ?
C25 N2 C6 117.9(6) . . ?
C25 N2 Cu1 129.3(5) . . ?
C6 N2 Cu1 112.8(5) . . ?
O2 C1 C12 124.2(6) . . ?
O2 C1 C2 118.6(6) . . ?
C12 C1 C2 117.2(6) . . ?
C7 C2 C1 120.1(6) . . ?
C7 C2 Se02 120.2(5) . . ?
C1 C2 Se02 119.4(5) . . ?
O1 C3 C5 123.6(6) . . ?
O1 C3 C4 118.8(6) . . ?
C5 C3 C4 117.5(6) . . ?
C10 C4 C3 120.0(6) . . ?
C10 C4 Se04 120.2(5) . . ?
C3 C4 Se04 119.4(5) . . ?
C11 C5 C3 121.3(6) . . ?
C11 C5 Se03 120.4(5) . . ?
C3 C5 Se03 118.3(5) . . ?
N2 C6 C24 123.7(7) . . ?
N2 C6 C9 115.7(6) . . ?
C24 C6 C9 120.5(7) . . ?
C2 C7 C14 120.2(6) . . ?
C12 C8 C14 120.8(7) . . ?
C12 C8 H8 119.6 . . ?
C14 C8 H8 119.6 . . ?
N1 C9 C16 122.5(7) . . ?
N1 C9 C6 117.1(7) . . ?
C16 C9 C6 120.4(7) . . ?
C4 C10 C17 121.4(7) . . ?
C4 C10 H10 119.3 . . ?
C17 C10 H10 119.3 . . ?
C5 C11 C17 121.1(6) . . ?
C5 C11 H11 119.5 . . ?
C17 C11 H11 119.5 . . ?
C8 C12 C1 122.0(7) . . ?
C8 C12 Se01 119.8(5) . . ?
C1 C12 Se01 118.1(5) . . ?
C29 C13 C26 118.1(7) . . ?
C29 C13 Se04 124.8(5) . . ?
C26 C13 Se04 117.0(6) . . ?
C8 C14 C7 119.2(7) . . ?
C8 C14 C43 119.6(7) . . ?
C7 C14 C43 121.2(7) . . ?
C21 C15 C33 119.5(8) . . ?
C21 C15 Se02 123.5(6) . . ?
C33 C15 Se02 116.9(6) . . ?
C32 C16 C9 118.0(7) . . ?
C32 C16 C31 124.6(8) . . ?
C9 C16 C31 117.3(8) . . ?
C11 C17 C10 118.3(7) . . ?
C11 C17 C42 119.5(7) . . ?
C10 C17 C42 122.2(7) . . ?
C30 C18 C27 118.2(7) . . ?
C30 C18 Se01 123.7(6) . . ?
C27 C18 Se01 118.1(5) . . ?
N1 C19 C37 122.3(7) . . ?
N1 C19 H19 118.8 . . ?
C37 C19 H19 118.8 . . ?
C30 C20 C22 120.6(8) . . ?
C30 C20 H20 119.7 . . ?
C22 C20 H20 119.7 . . ?
C15 C21 C49 120.0(7) . . ?
C15 C21 H21 120.0 . . ?
C49 C21 H21 120.0 . . ?
C34 C22 C20 118.2(8) . . ?
C34 C22 H22 120.9 . . ?
C20 C22 H22 120.9 . . ?
C35 C23 C39 118.5(7) . . ?
C35 C23 Se03 119.9(6) . . ?
C39 C23 Se03 121.6(6) . . ?
C40 C24 C6 116.4(8) . . ?
C40 C24 C36 124.9(8) . . ?
C6 C24 C36 118.7(8) . . ?
N2 C25 C38 122.1(8) . . ?
N2 C25 H25 119.0 . . ?
C38 C25 H25 119.0 . . ?
C48 C26 C13 121.1(8) . . ?
C48 C26 H26 119.4 . . ?
C13 C26 H26 119.4 . . ?
C34 C27 C18 121.3(8) . . ?
C34 C27 H27 119.3 . . ?
C18 C27 H27 119.3 . . ?
C35 C28 C46 120.8(8) . . ?
C35 C28 H28 119.6 . . ?
C46 C28 H28 119.6 . . ?
C47 C29 C13 119.7(8) . . ?
C47 C29 H29 120.2 . . ?
C13 C29 H29 120.2 . . ?
C20 C30 C18 120.7(8) . . ?
C20 C30 H30 119.7 . . ?
C18 C30 H30 119.7 . . ?
C36 C31 C16 121.6(8) . . ?
C36 C31 H31 119.2 . . ?
C16 C31 H31 119.2 . . ?
C37 C32 C16 118.5(8) . . ?
C37 C32 H32 120.7 . . ?
C16 C32 H32 120.7 . . ?
C50 C33 C15 119.3(8) . . ?
C50 C33 H33 120.4 . . ?
C15 C33 H33 120.4 . . ?
C27 C34 C22 120.9(8) . . ?
C27 C34 H34 119.5 . . ?
C22 C34 H34 119.5 . . ?
C28 C35 C23 121.6(8) . . ?
C28 C35 H35 119.2 . . ?
C23 C35 H35 119.2 . . ?
C31 C36 C24 121.6(8) . . ?
C31 C36 H36 119.2 . . ?
C24 C36 H36 119.2 . . ?
C32 C37 C19 119.9(8) . . ?
C32 C37 H37 120.1 . . ?
C19 C37 H37 120.1 . . ?
C40 C38 C25 118.4(8) . . ?
C40 C38 H38 120.8 . . ?
C25 C38 H38 120.8 . . ?
C45 C39 C23 119.9(8) . . ?
C45 C39 H39 120.0 . . ?
C23 C39 H39 120.0 . . ?
C38 C40 C24 121.5(8) . . ?
C38 C40 H40 119.3 . . ?
C24 C40 H40 119.3 . . ?
C49 C41 C50 117.6(8) . . ?
C49 C41 H41 121.2 . . ?
C50 C41 H41 121.2 . . ?
O3 C42 C17 124.8(8) . . ?
O3 C42 H42 117.6 . . ?
C17 C42 H42 117.6 . . ?
O4 C43 C14 124.3(8) . . ?
O4 C43 H43 117.8 . . ?
C14 C43 H43 117.8 . . ?
C47 C44 C48 119.1(8) . . ?
C47 C44 H44 120.4 . . ?
C48 C44 H44 120.4 . . ?
C39 C45 C46 121.3(9) . . ?
C39 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C28 C46 C45 118.0(8) . . ?
C28 C46 H46 121.0 . . ?
C45 C46 H46 121.0 . . ?
C44 C47 C29 121.2(9) . . ?
C44 C47 H47 119.4 . . ?
C29 C47 H47 119.4 . . ?
C26 C48 C44 120.7(8) . . ?
C26 C48 H48 119.7 . . ?
C44 C48 H48 119.7 . . ?
C41 C49 C21 121.8(8) . . ?
C41 C49 H49 119.1 . . ?
C21 C49 H49 119.1 . . ?
C33 C50 C41 121.8(7) . . ?
C33 C50 H50 119.1 . . ?
C41 C50 H50 119.1 . . ?

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
Cu1 O2 C1 C12 42.9(9) . . . . ?
Cu1 O2 C1 C2 -139.6(5) . . . . ?
O2 C1 C2 C7 174.0(6) . . . . ?
C12 C1 C2 C7 -8.3(10) . . . . ?
O2 C1 C2 Se02 0.0(9) . . . . ?
C12 C1 C2 Se02 177.7(5) . . . . ?
C15 Se02 C2 C7 129.3(6) . . . . ?
C15 Se02 C2 C1 -56.7(6) . . . . ?
Cu1 O1 C3 C5 48.2(9) . . . . ?
Cu1 O1 C3 C4 -133.7(5) . . . . ?
O1 C3 C4 C10 174.9(6) . . . . ?
C5 C3 C4 C10 -6.8(10) . . . . ?
O1 C3 C4 Se04 2.0(9) . . . . ?
C5 C3 C4 Se04 -179.7(5) . . . . ?
O1 C3 C5 C11 -176.8(7) . . . . ?
C4 C3 C5 C11 5.0(10) . . . . ?
O1 C3 C5 Se03 3.4(9) . . . . ?
C4 C3 C5 Se03 -174.8(5) . . . . ?
C25 N2 C6 C24 0.7(10) . . . . ?
Cu1 N2 C6 C24 -179.5(5) . . . . ?
C25 N2 C6 C9 179.9(6) . . . . ?
Cu1 N2 C6 C9 -0.2(7) . . . . ?
C1 C2 C7 C14 3.5(11) . . . . ?
Se02 C2 C7 C14 177.4(5) . . . . ?
C19 N1 C9 C16 0.4(9) . . . . ?
Cu1 N1 C9 C16 -179.2(5) . . . . ?
C19 N1 C9 C6 -179.5(6) . . . . ?
Cu1 N1 C9 C6 0.9(7) . . . . ?
N2 C6 C9 N1 -0.5(9) . . . . ?
C24 C6 C9 N1 178.8(6) . . . . ?
N2 C6 C9 C16 179.7(6) . . . . ?
C24 C6 C9 C16 -1.0(10) . . . . ?
C3 C4 C10 C17 3.2(11) . . . . ?
Se04 C4 C10 C17 176.1(5) . . . . ?
C3 C5 C11 C17 0.5(11) . . . . ?
Se03 C5 C11 C17 -179.7(5) . . . . ?
C14 C8 C12 C1 -2.0(11) . . . . ?
C14 C8 C12 Se01 -177.6(5) . . . . ?
O2 C1 C12 C8 -174.8(7) . . . . ?
C2 C1 C12 C8 7.7(10) . . . . ?
O2 C1 C12 Se01 0.9(9) . . . . ?
C2 C1 C12 Se01 -176.6(5) . . . . ?
C12 C8 C14 C7 -3.2(11) . . . . ?
C12 C8 C14 C43 177.5(7) . . . . ?
C2 C7 C14 C8 2.4(11) . . . . ?
C2 C7 C14 C43 -178.3(8) . . . . ?
N1 C9 C16 C32 -1.6(10) . . . . ?
C6 C9 C16 C32 178.3(6) . . . . ?
N1 C9 C16 C31 -178.9(6) . . . . ?
C6 C9 C16 C31 1.0(10) . . . . ?
C5 C11 C17 C10 -4.3(11) . . . . ?
C5 C11 C17 C42 177.1(7) . . . . ?
C4 C10 C17 C11 2.4(11) . . . . ?
C4 C10 C17 C42 -179.0(7) . . . . ?
C9 N1 C19 C37 0.0(10) . . . . ?
Cu1 N1 C19 C37 179.5(5) . . . . ?
C33 C15 C21 C49 0.1(11) . . . . ?
Se02 C15 C21 C49 -176.7(6) . . . . ?
C30 C20 C22 C34 0.9(12) . . . . ?
N2 C6 C24 C40 0.3(10) . . . . ?
C9 C6 C24 C40 -178.9(6) . . . . ?
N2 C6 C24 C36 179.9(6) . . . . ?
C9 C6 C24 C36 0.7(10) . . . . ?
C6 N2 C25 C38 -0.9(10) . . . . ?
Cu1 N2 C25 C38 179.2(5) . . . . ?
C29 C13 C26 C48 0.9(11) . . . . ?
Se04 C13 C26 C48 178.8(6) . . . . ?
C30 C18 C27 C34 -1.4(11) . . . . ?
Se01 C18 C27 C34 178.1(6) . . . . ?
C26 C13 C29 C47 -1.3(12) . . . . ?
Se04 C13 C29 C47 -179.0(6) . . . . ?
C22 C20 C30 C18 -0.4(12) . . . . ?
C27 C18 C30 C20 0.7(11) . . . . ?
Se01 C18 C30 C20 -178.8(5) . . . . ?
C32 C16 C31 C36 -177.7(8) . . . . ?
C9 C16 C31 C36 -0.6(11) . . . . ?
C9 C16 C32 C37 2.4(10) . . . . ?
C31 C16 C32 C37 179.5(7) . . . . ?
C21 C15 C33 C50 -2.1(11) . . . . ?
Se02 C15 C33 C50 174.9(6) . . . . ?
C18 C27 C34 C22 1.9(12) . . . . ?
C20 C22 C34 C27 -1.6(12) . . . . ?
C46 C28 C35 C23 0.5(12) . . . . ?
C39 C23 C35 C28 -1.3(11) . . . . ?
Se03 C23 C35 C28 177.6(6) . . . . ?
C16 C31 C36 C24 0.3(12) . . . . ?
C40 C24 C36 C31 179.3(8) . . . . ?
C6 C24 C36 C31 -0.3(11) . . . . ?
C16 C32 C37 C19 -2.1(11) . . . . ?
N1 C19 C37 C32 0.9(11) . . . . ?
N2 C25 C38 C40 0.2(11) . . . . ?
C35 C23 C39 C45 0.4(11) . . . . ?
Se03 C23 C39 C45 -178.4(6) . . . . ?
C25 C38 C40 C24 0.8(11) . . . . ?
C6 C24 C40 C38 -1.0(11) . . . . ?
C36 C24 C40 C38 179.4(7) . . . . ?
C11 C17 C42 O3 179.5(9) . . . . ?
C10 C17 C42 O3 1.0(14) . . . . ?
C8 C14 C43 O4 -177.3(9) . . . . ?
C7 C14 C43 O4 3.4(14) . . . . ?
C23 C39 C45 C46 1.1(12) . . . . ?
C35 C28 C46 C45 1.0(12) . . . . ?
C39 C45 C46 C28 -1.9(12) . . . . ?
C48 C44 C47 C29 1.0(14) . . . . ?
C13 C29 C47 C44 0.4(13) . . . . ?
C13 C26 C48 C44 0.4(12) . . . . ?
C47 C44 C48 C26 -1.4(13) . . . . ?
C50 C41 C49 C21 -0.3(13) . . . . ?
C15 C21 C49 C41 1.1(12) . . . . ?
C15 C33 C50 C41 3.0(12) . . . . ?
C49 C41 C50 C33 -1.8(13) . . . . ?

_refine_diff_density_max         1.372
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.194

####################################################################### 
# 
# 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_F2_a
_database_code_depnum_ccdc_archive 'CCDC 2112701'
loop_
_audit_author_name
_audit_author_address
'Aditya Upadhyay and Sangit Kumar'
;IISER Bhopal
India
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_audit_creation_date             2021-09-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_name_systematic        'Copper(II) Selenolate'
_chemical_formula_moiety         'C50 H32 Cu N4 O2 Se4'
_chemical_formula_sum            'C50 H32 Cu N4 O2 Se4'
_chemical_formula_weight         1100.220
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Se -0.08110 2.30834 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84089994431
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y,-z+1/2
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 -x-1/2,y,z-1/2
7 x,-y-1/2,z-1/2
8 x-1/2,y-1/2,-z

_symmetry_Int_Tables_number      56
_cell_length_a                   20.7882
_cell_length_b                   10.506
_cell_length_c                   19.8771
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4341.175122
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    140.0
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.27
_exptl_absorpt_coefficient_mu    3.903
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6224
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       needle
_exptl_crystal_F_000             2165.826
_exptl_crystal_preparation       'DCM:Hexane (1:3)'
_exptl_crystal_size_max          0.034
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.016
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.9947
_diffrn_reflns_Laue_measured_fraction_max 0.9931
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            85969
_diffrn_reflns_point_group_measured_fraction_full 0.9947
_diffrn_reflns_point_group_measured_fraction_max 0.9931
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         2.27
_diffrn_ambient_temperature      140.0
_diffrn_measured_fraction_theta_full 0.9947
_diffrn_measured_fraction_theta_max 0.9931
_diffrn_measurement_device_type  Apex
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                3882
_reflns_number_total             4764
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.8990
_refine_diff_density_min         -0.4308
_refine_diff_density_rms         0.1131
_refine_ls_d_res_high            0.7798
_refine_ls_d_res_low             8.9665
_refine_ls_goodness_of_fit_ref   1.0461
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4764
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.0461
_refine_ls_shift/su_max          0.0032
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+4.4193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0672
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Se01 Se 0.369118(13) 0.88388(3) 0.440835(13) 0.02217(7) Uani 1.000000 1 . . .
Se02 Se 0.306227(13) 0.40213(3) 0.548932(14) 0.02460(8) Uani 1.000000 1 . . .
Cu03 Cu 0.25 0.75 0.41763(2) 0.01918(10) Uani 1.000000 2 S T P
O004 O 0.28906(9) 0.63657(18) 0.48272(9) 0.0232(4) Uani 1.000000 1 . . .
N005 N 0.26756(10) 0.6298(2) 0.34037(11) 0.0200(5) Uani 1.000000 1 . . .
C006 C 0.35821(13) 0.2779(3) 0.59413(14) 0.0241(6) Uani 1.000000 1 . . .
C007 C 0.36997(12) 0.5328(2) 0.54214(12) 0.0193(5) Uani 1.000000 1 . . .
C008 C 0.47311(13) 0.6318(3) 0.55984(12) 0.0213(5) Uani 1.000000 1 . . .
C009 C 0.43143(13) 0.5280(3) 0.56840(12) 0.0200(5) Uani 1.000000 1 . . .
H009 H 0.44545(13) 0.4547(3) 0.59220(12) 0.0240(6) Uiso 1.000000 1 R . .
N00A N 0.58463(13) 0.6380(3) 0.61693(14) 0.0381(6) Uani 1.000000 1 . . .
C00B C 0.34782(12) 0.6407(3) 0.50509(12) 0.0192(5) Uani 1.000000 1 . . .
C00C C 0.45342(13) 0.7369(3) 0.52308(12) 0.0210(5) Uani 1.000000 1 . . .
H00C H 0.48201(13) 0.8064(3) 0.51674(12) 0.0253(7) Uiso 1.000000 1 R . .
C00D C 0.53569(14) 0.6330(3) 0.59108(14) 0.0262(6) Uani 1.000000 1 . . .
C00E C 0.39215(13) 0.7410(3) 0.49547(12) 0.0202(5) Uani 1.000000 1 . . .
C00F C 0.39827(12) 0.8220(3) 0.35475(13) 0.0220(6) Uani 1.000000 1 . . .
C00G C 0.41956(13) 0.6994(3) 0.34509(14) 0.0247(6) Uani 1.000000 1 . . .
H00G H 0.42326(13) 0.6430(3) 0.38224(14) 0.0296(7) Uiso 1.000000 1 R . .
C00H C 0.38436(15) 0.1777(3) 0.55763(16) 0.0309(7) Uani 1.000000 1 . . .
H00H H 0.37500(15) 0.1696(3) 0.51105(16) 0.0371(8) Uiso 1.000000 1 R . .
C00I C 0.25882(12) 0.6842(2) 0.27889(12) 0.0202(5) Uani 1.000000 1 . . .
C00J C 0.28305(13) 0.5077(3) 0.34297(14) 0.0240(6) Uani 1.000000 1 . . .
H00J H 0.28953(13) 0.4689(3) 0.38562(14) 0.0288(7) Uiso 1.000000 1 R . .
C00K C 0.37131(15) 0.2889(3) 0.66273(14) 0.0311(7) Uani 1.000000 1 . . .
H00K H 0.35239(15) 0.3554(3) 0.68836(14) 0.0373(8) Uiso 1.000000 1 R . .
C00L C 0.26650(12) 0.6190(3) 0.21800(13) 0.0228(6) Uani 1.000000 1 . . .
C00M C 0.28279(13) 0.4892(3) 0.22252(14) 0.0274(6) Uani 1.000000 1 . . .
H00M H 0.28865(13) 0.4402(3) 0.18283(14) 0.0328(7) Uiso 1.000000 1 R . .
C00N C 0.29019(14) 0.4338(3) 0.28475(14) 0.0282(6) Uani 1.000000 1 . . .
H00N H 0.30009(14) 0.3457(3) 0.28824(14) 0.0339(8) Uiso 1.000000 1 R . .
C00O C 0.39309(15) 0.9054(3) 0.30034(15) 0.0311(7) Uani 1.000000 1 . . .
H00O H 0.37886(15) 0.9904(3) 0.30692(15) 0.0373(8) Uiso 1.000000 1 R . .
C00P C 0.41222(16) 0.2018(3) 0.69321(17) 0.0402(8) Uani 1.000000 1 . . .
H00P H 0.42202(16) 0.2098(3) 0.73969(17) 0.0483(10) Uiso 1.000000 1 R . .
C00Q C 0.43568(15) 0.6582(3) 0.28063(14) 0.0328(7) Uani 1.000000 1 . . .
H00Q H 0.45049(15) 0.5737(3) 0.27388(14) 0.0393(8) Uiso 1.000000 1 R . .
C00R C 0.42398(16) 0.0897(3) 0.58879(18) 0.0395(8) Uani 1.000000 1 . . .
H00R H 0.44091(16) 0.0201(3) 0.56390(18) 0.0475(9) Uiso 1.000000 1 R . .
C00S C 0.43884(16) 0.1033(3) 0.65617(19) 0.0428(9) Uani 1.000000 1 . . .
H00S H 0.46738(16) 0.0449(3) 0.67716(19) 0.0513(10) Uiso 1.000000 1 R . .
C00T C 0.25763(14) 0.6875(3) 0.15595(13) 0.0279(6) Uani 1.000000 1 . . .
H00T H 0.26258(14) 0.6442(3) 0.11434(13) 0.0335(7) Uiso 1.000000 1 R . .
C00U C 0.43023(16) 0.7399(3) 0.22659(15) 0.0373(8) Uani 1.000000 1 . . .
H00U H 0.44110(16) 0.7115(3) 0.18266(15) 0.0447(9) Uiso 1.000000 1 R . .
C00V C 0.40905(16) 0.8622(4) 0.23643(15) 0.0393(8) Uani 1.000000 1 . . .
H00V H 0.40526(16) 0.9180(4) 0.19905(15) 0.0472(10) Uiso 1.000000 1 R . .


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
Se01 Cu03 2.8849(3) 4_565 ?
Se01 C00E 1.913(3) . ?
Se01 C00F 1.928(3) . ?
Se02 C006 1.918(3) . ?
Se02 C007 1.913(3) . ?
Cu03 O004 1.9374(18) 4_565 ?
Cu03 O004 1.9374(18) . ?
Cu03 N005 2.021(2) 4_565 ?
Cu03 N005 2.021(2) . ?
O004 C00B 1.301(3) . ?
N005 C00I 1.361(3) . ?
N005 C00J 1.324(3) . ?
C006 C00H 1.389(4) . ?
C006 C00K 1.395(4) . ?
C007 C009 1.381(4) . ?
C007 C00B 1.428(4) . ?
C008 C009 1.403(4) . ?
C008 C00C 1.386(4) . ?
C008 C00D 1.442(4) . ?
C009 H009 0.9500 . ?
N00A C00D 1.141(4) . ?
C00B C00E 1.413(4) . ?
C00C H00C 0.9500 . ?
C00C C00E 1.388(4) . ?
C00F C00G 1.375(4) . ?
C00F C00O 1.396(4) . ?
C00G H00G 0.9500 . ?
C00G C00Q 1.393(4) . ?
C00H H00H 0.9500 . ?
C00H C00R 1.385(4) . ?
C00I C00I 1.430(5) 4_565 ?
C00I C00L 1.400(4) . ?
C00J H00J 0.9500 . ?
C00J C00N 1.402(4) . ?
C00K H00K 0.9500 . ?
C00K C00P 1.388(5) . ?
C00L C00M 1.408(4) . ?
C00L C00T 1.440(4) . ?
C00M H00M 0.9500 . ?
C00M C00N 1.376(4) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00V 1.389(4) . ?
C00P H00P 0.9500 . ?
C00P C00S 1.386(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C00U 1.379(4) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.382(5) . ?
C00S H00S 0.9500 . ?
C00T C00T 1.350(6) 4_565 ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00V 1.372(5) . ?
C00V H00V 0.9500 . ?

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
C00E Se01 Cu03 85.59(8) . 4_565 ?
C00F Se01 Cu03 87.90(8) . 4_565 ?
C00F Se01 C00E 99.23(11) . . ?
C007 Se02 C006 97.54(11) . . ?
Se01 Cu03 Se01 161.603(19) . 4_565 ?
O004 Cu03 Se01 87.31(6) . 4_565 ?
O004 Cu03 Se01 80.41(6) . . ?
O004 Cu03 Se01 80.41(6) 4_565 4_565 ?
O004 Cu03 Se01 87.31(6) 4_565 . ?
O004 Cu03 O004 96.21(11) . 4_565 ?
N005 Cu03 Se01 88.40(6) . 4_565 ?
N005 Cu03 Se01 105.72(6) . . ?
N005 Cu03 Se01 88.40(6) 4_565 . ?
N005 Cu03 Se01 105.72(6) 4_565 4_565 ?
N005 Cu03 O004 92.72(8) 4_565 4_565 ?
N005 Cu03 O004 165.30(8) 4_565 . ?
N005 Cu03 O004 165.30(8) . 4_565 ?
N005 Cu03 O004 92.72(8) . . ?
N005 Cu03 N005 81.11(12) . 4_565 ?
C00B O004 Cu03 126.97(17) . 4_565 ?
C00I N005 Cu03 113.32(17) . 4_565 ?
C00J N005 Cu03 128.28(18) . 4_565 ?
C00J N005 C00I 118.3(2) . . ?
C00H C006 Se02 119.4(2) . . ?
C00K C006 Se02 120.7(2) . . ?
C00K C006 C00H 119.8(3) . . ?
C009 C007 Se02 126.0(2) . . ?
C00B C007 Se02 112.51(19) . . ?
C00B C007 C009 121.5(2) . . ?
C00C C008 C009 120.0(2) . . ?
C00D C008 C009 120.8(2) . . ?
C00D C008 C00C 119.1(3) . . ?
C008 C009 C007 119.8(2) . . ?
H009 C009 C007 120.10(15) . . ?
H009 C009 C008 120.10(15) . . ?
C007 C00B O004 116.9(2) . . ?
C00E C00B O004 126.2(2) . . ?
C00E C00B C007 116.9(2) . . ?
H00C C00C C008 119.84(16) . . ?
C00E C00C C008 120.3(3) . . ?
C00E C00C H00C 119.84(16) . . ?
N00A C00D C008 177.5(3) . . ?
C00B C00E Se01 119.91(19) . . ?
C00C C00E Se01 118.6(2) . . ?
C00C C00E C00B 121.4(2) . . ?
C00G C00F Se01 122.8(2) . . ?
C00O C00F Se01 116.8(2) . . ?
C00O C00F C00G 120.3(3) . . ?
H00G C00G C00F 120.11(16) . . ?
C00Q C00G C00F 119.8(3) . . ?
C00Q C00G H00G 120.11(18) . . ?
H00H C00H C006 119.83(17) . . ?
C00R C00H C006 120.3(3) . . ?
C00R C00H H00H 119.8(2) . . ?
C00I C00I N005 116.10(14) 4_565 . ?
C00L C00I N005 123.7(2) . . ?
H00J C00J N005 118.99(15) . . ?
C00N C00J N005 122.0(3) . . ?
C00N C00J H00J 118.99(17) . . ?
H00K C00K C006 120.29(18) . . ?
C00P C00K C006 119.4(3) . . ?
C00P C00K H00K 120.3(2) . . ?
C00M C00L C00I 116.5(2) . . ?
C00T C00L C00I 118.7(3) . . ?
C00T C00L C00M 124.7(2) . . ?
H00M C00M C00L 120.19(16) . . ?
C00N C00M C00L 119.6(3) . . ?
C00N C00M H00M 120.19(17) . . ?
C00M C00N C00J 119.7(3) . . ?
H00N C00N C00J 120.13(17) . . ?
H00N C00N C00M 120.13(17) . . ?
H00O C00O C00F 120.51(18) . . ?
C00V C00O C00F 119.0(3) . . ?
C00V C00O H00O 120.51(19) . . ?
H00P C00P C00K 119.8(2) . . ?
C00S C00P C00K 120.3(3) . . ?
C00S C00P H00P 119.83(19) . . ?
H00Q C00Q C00G 119.88(18) . . ?
C00U C00Q C00G 120.2(3) . . ?
C00U C00Q H00Q 119.88(19) . . ?
H00R C00R C00H 120.1(2) . . ?
C00S C00R C00H 119.8(3) . . ?
C00S C00R H00R 120.1(2) . . ?
C00R C00S C00P 120.2(3) . . ?
H00S C00S C00P 119.91(19) . . ?
H00S C00S C00R 119.9(2) . . ?
C00T C00T C00L 121.08(16) 4_565 . ?
H00T C00T C00L 119.46(16) . . ?
H00U C00U C00Q 120.08(19) . . ?
C00V C00U C00Q 119.8(3) . . ?
C00V C00U H00U 120.08(18) . . ?
C00U C00V C00O 120.9(3) . . ?
H00V C00V C00O 119.57(19) . . ?
H00V C00V C00U 119.57(18) . . ?

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
Se01 C00E C00B O004 -3.7(2) . . . . ?
Se01 C00E C00B C007 175.33(19) . . . . ?
Se01 C00E C00C C008 -176.44(18) . . . . ?
Se01 C00F C00G C00Q 175.5(2) . . . . ?
Se01 C00F C00O C00V -175.4(2) . . . . ?
Se02 C006 C00H C00R 177.6(2) . . . . ?
Se02 C006 C00K C00P -176.1(2) . . . . ?
Se02 C007 C009 C008 -179.6(2) . . . . ?
Se02 C007 C00B O004 1.05(19) . . . . ?
Se02 C007 C00B C00E -178.11(17) . . . . ?
Cu03 O004 C00B C007 -167.5(2) . . . . ?
Cu03 O004 C00B C007 -167.5(2) 4_565 . . . ?
Cu03 O004 C00B C00E 11.6(2) . . . . ?
Cu03 O004 C00B C00E 11.6(2) 4_565 . . . ?
Cu03 N005 C00I C00I 2.0(2) . 4_565 4_565 . ?
Cu03 N005 C00I C00I 2.0(2) . . . 4_565 ?
Cu03 N005 C00I C00L -178.34(17) 4_565 . . . ?
Cu03 N005 C00I C00L -178.34(17) . . . . ?
Cu03 N005 C00J C00N 176.1(2) . . . . ?
Cu03 N005 C00J C00N 176.1(2) 4_565 . . . ?
O004 C00B C007 C009 -179.6(2) . . . . ?
O004 C00B C00E C00C 178.4(3) . . . . ?
N005 C00I C00I N005 -2.7(2) . . 4_565 4_565 ?
N005 C00I C00I C00L 177.6(3) . . 4_565 4_565 ?
N005 C00I C00L C00M 1.5(3) . . . . ?
N005 C00I C00L C00T -178.3(3) . . . . ?
N005 C00J C00N C00M 1.9(3) . . . . ?
C006 C00H C00R C00S -1.6(3) . . . . ?
C006 C00K C00P C00S -1.3(3) . . . . ?
C007 C009 C008 C00C -2.3(3) . . . . ?
C007 C009 C008 C00D 175.3(2) . . . . ?
C007 C00B C00E C00C -2.5(3) . . . . ?
C008 C00C C00E C00B 1.4(3) . . . . ?
C00F C00G C00Q C00U -0.1(3) . . . . ?
C00F C00O C00V C00U -0.6(4) . . . . ?
C00G C00Q C00U C00V 0.2(4) . . . . ?
C00H C00R C00S C00P 2.5(4) . . . . ?
C00I C00I C00L C00M -178.9(3) 4_565 . . . ?
C00I C00I C00L C00T 1.3(4) 4_565 . . . ?
C00I C00L C00M C00N 0.0(3) . . . . ?
C00I C00L C00T C00T 0.2(3) . . . 4_565 ?
C00J C00N C00M C00L -1.6(3) . . . . ?
C00K C00P C00S C00R -1.1(4) . . . . ?
C00L C00T C00T C00L -1.0(3) . . 4_565 4_565 ?
C00O C00V C00U C00Q 0.2(4) . . . . ?


_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_f1_a
_database_code_depnum_ccdc_archive 'CCDC 2112700'
loop_
_audit_author_name
_audit_author_address
'Aditya Upadhyay and Sangit Kumar'
;IISER Bhopal
India
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_audit_creation_date             2021-09-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_name_systematic        'Copper(II) Selenolate'
_chemical_formula_moiety         'C50 H38 Cu N2 O2 Se4'
_chemical_formula_sum            'C50 H38 Cu N2 O2 Se4'
_chemical_formula_weight         1078.254
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Se -0.08110 2.30834 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84089994431
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.6205(12)
_cell_length_b                   12.9154(13)
_cell_length_c                   13.3929(13)
_cell_angle_alpha                85.016(4)
_cell_angle_beta                 89.942(4)
_cell_angle_gamma                87.871(4)
_cell_volume                     2173.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2392
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.64
_exptl_absorpt_coefficient_mu    3.895
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_description       needle
_exptl_crystal_F_000             1066.908
_exptl_crystal_preparation       'DCM:Hexane (1:2)'
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.026
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.9912
_diffrn_reflns_Laue_measured_fraction_max 0.9912
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            105875
_diffrn_reflns_point_group_measured_fraction_full 0.9912
_diffrn_reflns_point_group_measured_fraction_max 0.9912
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.62
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.9912
_diffrn_measured_fraction_theta_max 0.9912
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       "'φ and ω scans"
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                8302
_reflns_number_total             10289
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.8103
_refine_diff_density_min         -1.0789
_refine_diff_density_rms         0.1232
_refine_ls_d_res_high            0.7597
_refine_ls_d_res_low             7.7831
_refine_ls_goodness_of_fit_ref   1.0978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.0978
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+2.1860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0817
_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.a Me refined with riding coordinates:
 C01C(H01c,H01d,H01e), C01M(H01o,H01p,H01q)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00G(H00G), C00I(H00I), C00J(H00J), C00L(H00L), C00N(H00N),
 C00P(H00P), C00R(H00R), C00S(H00S), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C011(H011), C013(H013), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01D(H01f), C01E(H01g),
 C01F(H01h), C01G(H01i), C01H(H01j), C01I(H01k), C01J(H01l), C01K(H01m),
 C01L(H01n), C01N(H01r)
;
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_refinement_flags_posn
Se41 Se 0.65303(2) 0.63234(2) 0.47219(2) 0.02675(7) Uani 1.000000 .
Se31 Se 0.94136(2) 0.63223(2) 0.14262(2) 0.03251(8) Uani 1.000000 .
Se21 Se 0.59200(3) 0.89869(2) 0.36768(2) 0.03289(8) Uani 1.000000 .
Cu01 Cu 0.60006(2) 0.57539(2) 0.25537(2) 0.02004(8) Uani 1.000000 .
Se01 Se 0.65826(3) 0.66010(3) 0.03181(2) 0.04054(9) Uani 1.000000 .
O006 O 0.75087(14) 0.57493(14) 0.27003(14) 0.0238(4) Uani 1.000000 .
O007 O 0.56839(14) 0.72179(14) 0.23386(14) 0.0255(4) Uani 1.000000 .
N21 N 0.60712(17) 0.41998(17) 0.28749(16) 0.0231(5) Uani 1.000000 .
N01 N 0.44809(17) 0.54658(18) 0.22678(16) 0.0238(5) Uani 1.000000 .
C00A C 0.80293(19) 0.64588(19) 0.31076(19) 0.0206(5) Uani 1.000000 .
C00B C 0.5123(2) 0.3757(2) 0.27605(19) 0.0243(5) Uani 1.000000 .
C00C C 0.8961(2) 0.6853(2) 0.2651(2) 0.0240(5) Uani 1.000000 .
C00D C 0.6905(2) 0.3591(2) 0.3167(2) 0.0291(6) Uani 1.000000 .
H00D H 0.7558(2) 0.3887(2) 0.3238(2) 0.0349(7) Uiso 1.000000 R
C00E C 0.4262(2) 0.4442(2) 0.2428(2) 0.0244(6) Uani 1.000000 .
C00F C 0.7742(2) 0.6856(2) 0.4022(2) 0.0221(5) Uani 1.000000 .
C00G C 0.8294(2) 0.7650(2) 0.4403(2) 0.0273(6) Uani 1.000000 .
H00G H 0.8080(2) 0.7897(2) 0.5006(2) 0.0328(7) Uiso 1.000000 R
C00H C 0.6387(2) 0.7866(2) 0.1965(2) 0.0234(5) Uani 1.000000 .
C00I C 0.6763(3) 0.3229(3) 0.5833(2) 0.0412(8) Uani 1.000000 .
H00I H 0.6284(3) 0.2729(3) 0.6052(2) 0.0494(9) Uiso 1.000000 R
C00J C 0.6399(2) 0.4221(2) 0.5494(2) 0.0318(6) Uani 1.000000 .
H00J H 0.5675(2) 0.4384(2) 0.5479(2) 0.0382(8) Uiso 1.000000 R
C00K C 0.7114(2) 0.4972(2) 0.5176(2) 0.0257(6) Uani 1.000000 .
C00L C 0.3704(2) 0.6135(2) 0.1955(2) 0.0297(6) Uani 1.000000 .
H00L H 0.3844(2) 0.6838(2) 0.1846(2) 0.0356(7) Uiso 1.000000 R
C00M C 0.6624(2) 0.8757(2) 0.2451(2) 0.0265(6) Uani 1.000000 .
C00N C 0.7413(2) 0.9419(2) 0.2102(3) 0.0366(7) Uani 1.000000 .
H00N H 0.7563(2) 0.9989(2) 0.2451(3) 0.0440(9) Uiso 1.000000 R
C00O C 0.4978(2) 0.2683(2) 0.2939(2) 0.0320(6) Uani 1.000000 .
C00P C 0.7837(3) 0.2979(2) 0.5848(2) 0.0409(8) Uani 1.000000 .
H00P H 0.8081(3) 0.2310(2) 0.6069(2) 0.0490(9) Uiso 1.000000 R
C00Q C 0.9157(2) 0.8078(2) 0.3901(3) 0.0330(7) Uani 1.000000 .
C00R C 0.9497(2) 0.7648(2) 0.3034(2) 0.0314(6) Uani 1.000000 .
H00R H 1.0096(2) 0.7899(2) 0.2704(2) 0.0377(8) Uiso 1.000000 R
C00S C 0.6826(3) 0.2516(2) 0.3370(2) 0.0369(7) Uani 1.000000 .
H00S H 0.7419(3) 0.2109(2) 0.3585(2) 0.0442(9) Uiso 1.000000 R
C00T C 0.9569(2) 0.4864(2) 0.1850(2) 0.0315(6) Uani 1.000000 .
C00U C 0.3259(2) 0.4053(3) 0.2267(2) 0.0324(7) Uani 1.000000 .
C00V C 0.8192(2) 0.4724(2) 0.5199(2) 0.0311(6) Uani 1.000000 .
H00V H 0.8675(2) 0.5225(2) 0.4991(2) 0.0373(8) Uiso 1.000000 R
C00W C 0.2673(2) 0.5808(3) 0.1782(2) 0.0379(7) Uani 1.000000 .
H00W H 0.2140(2) 0.6292(3) 0.1570(2) 0.0455(9) Uiso 1.000000 R
C00X C 0.3135(3) 0.2952(3) 0.2450(2) 0.0403(8) Uani 1.000000 .
H00X H 0.2474(3) 0.2681(3) 0.2349(2) 0.0484(9) Uiso 1.000000 R
C00Y C 0.5876(3) 0.2063(2) 0.3252(2) 0.0384(7) Uani 1.000000 .
H00Y H 0.5825(3) 0.1347(2) 0.3378(2) 0.0461(9) Uiso 1.000000 R
C00Z C 0.8548(3) 0.3725(3) 0.5534(2) 0.0391(7) Uani 1.000000 .
H00Z H 0.9271(3) 0.3557(3) 0.5547(2) 0.0469(9) Uiso 1.000000 R
C010 C 0.4499(2) 0.9335(2) 0.3213(2) 0.0324(6) Uani 1.000000 .
C011 C 0.3946(3) 0.2302(3) 0.2764(2) 0.0399(8) Uani 1.000000 .
H011 H 0.3837(3) 0.1593(3) 0.2869(2) 0.0479(9) Uiso 1.000000 R
C012 C 0.6928(2) 0.7743(2) 0.1061(2) 0.0308(6) Uani 1.000000 .
C013 C 0.2459(2) 0.4777(3) 0.1928(2) 0.0389(8) Uani 1.000000 .
H013 H 0.1783(2) 0.4557(3) 0.1802(2) 0.0467(9) Uiso 1.000000 R
C014 C 0.7982(3) 0.9243(3) 0.1242(3) 0.0434(8) Uani 1.000000 .
C015 C 0.5204(3) 0.7142(3) -0.0142(2) 0.0386(8) Uani 1.000000 .
C016 C 0.4440(3) 0.6452(3) -0.0359(2) 0.0436(8) Uani 1.000000 .
H016 H 0.4597(3) 0.5741(3) -0.0290(2) 0.0524(10) Uiso 1.000000 R
C017 C 0.9826(2) 0.4495(3) 0.2826(2) 0.0386(7) Uani 1.000000 .
H017 H 0.9890(2) 0.4960(3) 0.3314(2) 0.0464(9) Uiso 1.000000 R
C018 C 0.3762(3) 0.9570(2) 0.3939(3) 0.0417(8) Uani 1.000000 .
H018 H 0.3965(3) 0.9543(2) 0.4608(3) 0.0500(10) Uiso 1.000000 R
C019 C 0.7707(3) 0.8419(3) 0.0716(3) 0.0410(8) Uani 1.000000 .
H019 H 0.8050(3) 0.8314(3) 0.0116(3) 0.0492(10) Uiso 1.000000 R
C01A C 0.9466(3) 0.4162(3) 0.1128(3) 0.0425(8) Uani 1.000000 .
H01A H 0.9269(3) 0.4401(3) 0.0478(3) 0.0510(9) Uiso 1.000000 R
C01B C 0.4185(3) 0.9367(3) 0.2224(3) 0.0404(8) Uani 1.000000 .
H01B H 0.4673(3) 0.9210(3) 0.1734(3) 0.0485(9) Uiso 1.000000 R
C01C C 0.9722(3) 0.8978(3) 0.4309(4) 0.0582(11) Uani 1.000000 .
H01c H 1.0297(3) 0.9178(3) 0.3873(4) 0.0872(17) Uiso 1.000000 R
H01d H 0.9230(3) 0.9559(3) 0.4345(4) 0.0872(17) Uiso 1.000000 R
H01e H 0.9994(3) 0.8763(3) 0.4967(4) 0.0872(17) Uiso 1.000000 R
C01D C 0.3437(3) 0.6821(3) -0.0677(2) 0.0507(10) Uani 1.000000 .
H01f H 0.2924(3) 0.6356(3) -0.0816(2) 0.0609(11) Uiso 1.000000 R
C01E C 0.2412(3) 0.9882(3) 0.2679(4) 0.0561(11) Uani 1.000000 .
H01g H 0.1716(3) 1.0076(3) 0.2500(4) 0.0673(13) Uiso 1.000000 R
C01F C 0.9986(3) 0.3436(3) 0.3077(3) 0.0474(9) Uani 1.000000 .
H01h H 1.0154(3) 0.3191(3) 0.3734(3) 0.0569(10) Uiso 1.000000 R
C01G C 0.3136(3) 0.9632(3) 0.1959(3) 0.0521(9) Uani 1.000000 .
H01i H 0.2924(3) 0.9641(3) 0.1294(3) 0.0625(11) Uiso 1.000000 R
C01H C 0.2727(3) 0.9843(3) 0.3665(3) 0.0510(10) Uani 1.000000 .
H01j H 0.2238(3) 1.0002(3) 0.4153(3) 0.0612(12) Uiso 1.000000 R
C01I C 0.4974(3) 0.8202(3) -0.0269(3) 0.0490(9) Uani 1.000000 .
H01k H 0.5489(3) 0.8671(3) -0.0141(3) 0.0588(11) Uiso 1.000000 R
C01J C 0.9897(3) 0.2748(3) 0.2353(3) 0.0547(10) Uani 1.000000 .
H01l H 1.0000(3) 0.2037(3) 0.2520(3) 0.0656(12) Uiso 1.000000 R
C01K C 0.3204(3) 0.7869(4) -0.0788(3) 0.0574(11) Uani 1.000000 .
H01m H 0.2532(3) 0.8114(4) -0.0999(3) 0.0689(13) Uiso 1.000000 R
C01L C 0.9653(3) 0.3118(3) 0.1374(3) 0.0532(9) Uani 1.000000 .
H01n H 0.9615(3) 0.2656(3) 0.0881(3) 0.0638(11) Uiso 1.000000 R
C01M C 0.8891(3) 0.9935(3) 0.0889(4) 0.0784(16) Uani 1.000000 .
H01o H 0.8969(3) 1.0464(3) 0.1342(4) 0.118(2) Uiso 1.000000 R
H01p H 0.9537(3) 0.9520(3) 0.0875(4) 0.118(2) Uiso 1.000000 R
H01q H 0.8737(3) 1.0256(3) 0.0229(4) 0.118(2) Uiso 1.000000 R
C01N C 0.3965(3) 0.8561(3) -0.0588(3) 0.0596(11) Uani 1.000000 .
H01r H 0.3804(3) 0.9272(3) -0.0667(3) 0.0715(14) Uiso 1.000000 R


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
Se41 C00F 1.912(3) . ?
Se41 C00K 1.919(3) . ?
Se31 C00C 1.911(3) . ?
Se31 C00T 1.922(3) . ?
Se21 C00M 1.906(3) . ?
Se21 C010 1.923(3) . ?
Cu01 O006 1.9134(17) . ?
Cu01 O007 1.9150(18) . ?
Cu01 N21 2.015(2) . ?
Cu01 N01 2.011(2) . ?
Se01 C012 1.912(3) . ?
Se01 C015 1.932(3) . ?
O006 C00A 1.304(3) . ?
O007 C00H 1.311(3) . ?
N21 C00B 1.360(3) . ?
N21 C00D 1.328(3) . ?
N01 C00E 1.360(4) . ?
N01 C00L 1.326(3) . ?
C00A C00C 1.416(4) . ?
C00A C00F 1.410(4) . ?
C00B C00E 1.422(4) . ?
C00B C00O 1.405(4) . ?
C00C C00R 1.384(4) . ?
C00D H00D 0.9300 . ?
C00D C00S 1.399(4) . ?
C00E C00U 1.403(4) . ?
C00F C00G 1.393(4) . ?
C00G H00G 0.9300 . ?
C00G C00Q 1.387(4) . ?
C00H C00M 1.412(4) . ?
C00H C012 1.408(4) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.383(4) . ?
C00I C00P 1.382(5) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.390(4) . ?
C00K C00V 1.386(4) . ?
C00L H00L 0.9300 . ?
C00L C00W 1.408(4) . ?
C00M C00N 1.391(4) . ?
C00N H00N 0.9300 . ?
C00N C014 1.388(5) . ?
C00O C00Y 1.406(5) . ?
C00O C011 1.437(4) . ?
C00P H00P 0.9300 . ?
C00P C00Z 1.379(5) . ?
C00Q C00R 1.391(4) . ?
C00Q C01C 1.526(4) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00Y 1.368(5) . ?
C00T C017 1.385(4) . ?
C00T C01A 1.391(4) . ?
C00U C00X 1.437(5) . ?
C00U C013 1.399(5) . ?
C00V H00V 0.9300 . ?
C00V C00Z 1.387(4) . ?
C00W H00W 0.9300 . ?
C00W C013 1.365(5) . ?
C00X H00X 0.9300 . ?
C00X C011 1.343(5) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 C018 1.389(4) . ?
C010 C01B 1.380(5) . ?
C011 H011 0.9300 . ?
C012 C019 1.391(4) . ?
C013 H013 0.9300 . ?
C014 C019 1.381(5) . ?
C014 C01M 1.529(5) . ?
C015 C016 1.385(5) . ?
C015 C01I 1.385(5) . ?
C016 H016 0.9300 . ?
C016 C01D 1.389(5) . ?
C017 H017 0.9300 . ?
C017 C01F 1.387(5) . ?
C018 H018 0.9300 . ?
C018 C01H 1.381(5) . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01A C01L 1.372(5) . ?
C01B H01B 0.9300 . ?
C01B C01G 1.393(5) . ?
C01C H01c 0.9600 . ?
C01C H01d 0.9600 . ?
C01C H01e 0.9600 . ?
C01D H01f 0.9300 . ?
C01D C01K 1.370(6) . ?
C01E H01g 0.9300 . ?
C01E C01G 1.378(5) . ?
C01E C01H 1.376(6) . ?
C01F H01h 0.9300 . ?
C01F C01J 1.379(5) . ?
C01G H01i 0.9300 . ?
C01H H01j 0.9300 . ?
C01I H01k 0.9300 . ?
C01I C01N 1.394(5) . ?
C01J H01l 0.9300 . ?
C01J C01L 1.387(6) . ?
C01K H01m 0.9300 . ?
C01K C01N 1.378(6) . ?
C01L H01n 0.9300 . ?
C01M H01o 0.9600 . ?
C01M H01p 0.9600 . ?
C01M H01q 0.9600 . ?
C01N H01r 0.9300 . ?

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
C00K Se41 C00F 98.56(11) . . ?
C00T Se31 C00C 100.38(12) . . ?
C010 Se21 C00M 101.30(12) . . ?
O007 Cu01 O006 100.43(8) . . ?
N21 Cu01 O006 88.65(8) . . ?
N21 Cu01 O007 169.88(9) . . ?
N01 Cu01 O006 167.54(8) . . ?
N01 Cu01 O007 90.13(9) . . ?
N01 Cu01 N21 81.41(9) . . ?
C015 Se01 C012 96.95(13) . . ?
C00A O006 Cu01 125.05(16) . . ?
C00H O007 Cu01 121.70(16) . . ?
C00B N21 Cu01 112.91(18) . . ?
C00D N21 Cu01 128.40(19) . . ?
C00D N21 C00B 118.7(2) . . ?
C00E N01 Cu01 113.13(17) . . ?
C00L N01 Cu01 128.4(2) . . ?
C00L N01 C00E 118.5(2) . . ?
C00C C00A O006 120.4(2) . . ?
C00F C00A O006 123.8(2) . . ?
C00F C00A C00C 115.8(2) . . ?
C00E C00B N21 116.4(2) . . ?
C00O C00B N21 123.2(3) . . ?
C00O C00B C00E 120.4(3) . . ?
C00A C00C Se31 117.96(19) . . ?
C00R C00C Se31 120.2(2) . . ?
C00R C00C C00A 121.7(3) . . ?
H00D C00D N21 119.16(16) . . ?
C00S C00D N21 121.7(3) . . ?
C00S C00D H00D 119.16(18) . . ?
C00B C00E N01 116.2(2) . . ?
C00U C00E N01 123.4(3) . . ?
C00U C00E C00B 120.4(3) . . ?
C00A C00F Se41 118.74(19) . . ?
C00G C00F Se41 119.6(2) . . ?
C00G C00F C00A 121.6(2) . . ?
H00G C00G C00F 119.34(16) . . ?
C00Q C00G C00F 121.3(3) . . ?
C00Q C00G H00G 119.34(17) . . ?
C00M C00H O007 120.8(2) . . ?
C012 C00H O007 123.2(2) . . ?
C012 C00H C00M 115.9(3) . . ?
C00J C00I H00I 119.9(2) . . ?
C00P C00I H00I 119.89(19) . . ?
C00P C00I C00J 120.2(3) . . ?
H00J C00J C00I 120.0(2) . . ?
C00K C00J C00I 120.0(3) . . ?
C00K C00J H00J 120.00(18) . . ?
C00J C00K Se41 116.8(2) . . ?
C00V C00K Se41 123.4(2) . . ?
C00V C00K C00J 119.8(3) . . ?
H00L C00L N01 119.19(16) . . ?
C00W C00L N01 121.6(3) . . ?
C00W C00L H00L 119.19(19) . . ?
C00H C00M Se21 118.6(2) . . ?
C00N C00M Se21 119.5(2) . . ?
C00N C00M C00H 121.7(3) . . ?
H00N C00N C00M 119.47(19) . . ?
C014 C00N C00M 121.1(3) . . ?
C014 C00N H00N 119.47(19) . . ?
C00Y C00O C00B 116.6(3) . . ?
C011 C00O C00B 118.2(3) . . ?
C011 C00O C00Y 125.2(3) . . ?
H00P C00P C00I 120.09(19) . . ?
C00Z C00P C00I 119.8(3) . . ?
C00Z C00P H00P 120.1(2) . . ?
C00R C00Q C00G 117.8(3) . . ?
C01C C00Q C00G 120.4(3) . . ?
C01C C00Q C00R 121.7(3) . . ?
C00Q C00R C00C 121.4(3) . . ?
H00R C00R C00C 119.30(17) . . ?
H00R C00R C00Q 119.30(16) . . ?
H00S C00S C00D 119.96(18) . . ?
C00Y C00S C00D 120.1(3) . . ?
C00Y C00S H00S 119.96(19) . . ?
C017 C00T Se31 122.7(2) . . ?
C01A C00T Se31 117.8(2) . . ?
C01A C00T C017 119.4(3) . . ?
C00X C00U C00E 118.0(3) . . ?
C013 C00U C00E 116.8(3) . . ?
C013 C00U C00X 125.2(3) . . ?
H00V C00V C00K 120.16(17) . . ?
C00Z C00V C00K 119.7(3) . . ?
C00Z C00V H00V 120.16(19) . . ?
H00W C00W C00L 120.07(19) . . ?
C013 C00W C00L 119.9(3) . . ?
C013 C00W H00W 120.07(18) . . ?
H00X C00X C00U 119.10(18) . . ?
C011 C00X C00U 121.8(3) . . ?
C011 C00X H00X 119.10(18) . . ?
C00S C00Y C00O 119.7(3) . . ?
H00Y C00Y C00O 120.13(18) . . ?
H00Y C00Y C00S 120.13(19) . . ?
C00V C00Z C00P 120.5(3) . . ?
H00Z C00Z C00P 119.8(2) . . ?
H00Z C00Z C00V 119.76(19) . . ?
C018 C010 Se21 116.4(3) . . ?
C01B C010 Se21 124.2(2) . . ?
C01B C010 C018 119.4(3) . . ?
C00X C011 C00O 121.2(3) . . ?
H011 C011 C00O 119.42(19) . . ?
H011 C011 C00X 119.42(18) . . ?
C00H C012 Se01 118.3(2) . . ?
C019 C012 Se01 120.3(2) . . ?
C019 C012 C00H 121.4(3) . . ?
C00W C013 C00U 119.9(3) . . ?
H013 C013 C00U 120.06(18) . . ?
H013 C013 C00W 120.06(18) . . ?
C019 C014 C00N 118.0(3) . . ?
C01M C014 C00N 121.1(4) . . ?
C01M C014 C019 120.9(4) . . ?
C016 C015 Se01 119.1(3) . . ?
C01I C015 Se01 121.2(3) . . ?
C01I C015 C016 119.7(3) . . ?
H016 C016 C015 119.9(2) . . ?
C01D C016 C015 120.2(4) . . ?
C01D C016 H016 119.9(2) . . ?
H017 C017 C00T 119.87(19) . . ?
C01F C017 C00T 120.3(3) . . ?
C01F C017 H017 119.9(2) . . ?
H018 C018 C010 120.0(2) . . ?
C01H C018 C010 119.9(3) . . ?
C01H C018 H018 120.0(2) . . ?
C014 C019 C012 121.6(3) . . ?
H019 C019 C012 119.2(2) . . ?
H019 C019 C014 119.18(19) . . ?
H01A C01A C00T 119.9(2) . . ?
C01L C01A C00T 120.2(3) . . ?
C01L C01A H01A 119.9(2) . . ?
H01B C01B C010 119.97(19) . . ?
C01G C01B C010 120.1(3) . . ?
C01G C01B H01B 120.0(2) . . ?
H01c C01C C00Q 109.5 . . ?
H01d C01C C00Q 109.5 . . ?
H01d C01C H01c 109.5 . . ?
H01e C01C C00Q 109.5 . . ?
H01e C01C H01c 109.5 . . ?
H01e C01C H01d 109.5 . . ?
H01f C01D C016 119.9(2) . . ?
C01K C01D C016 120.1(4) . . ?
C01K C01D H01f 119.9(2) . . ?
C01G C01E H01g 120.3(3) . . ?
C01H C01E H01g 120.3(2) . . ?
C01H C01E C01G 119.4(4) . . ?
H01h C01F C017 120.0(2) . . ?
C01J C01F C017 119.9(4) . . ?
C01J C01F H01h 120.0(2) . . ?
C01E C01G C01B 120.3(4) . . ?
H01i C01G C01B 119.8(2) . . ?
H01i C01G C01E 119.8(3) . . ?
C01E C01H C018 120.9(3) . . ?
H01j C01H C018 119.6(2) . . ?
H01j C01H C01E 119.6(2) . . ?
H01k C01I C015 120.3(2) . . ?
C01N C01I C015 119.5(4) . . ?
C01N C01I H01k 120.3(3) . . ?
H01l C01J C01F 120.1(2) . . ?
C01L C01J C01F 119.8(4) . . ?
C01L C01J H01l 120.1(2) . . ?
H01m C01K C01D 120.0(2) . . ?
C01N C01K C01D 120.1(3) . . ?
C01N C01K H01m 120.0(2) . . ?
C01J C01L C01A 120.4(3) . . ?
H01n C01L C01A 119.8(2) . . ?
H01n C01L C01J 119.8(2) . . ?
H01o C01M C014 109.5 . . ?
H01p C01M C014 109.5 . . ?
H01p C01M H01o 109.5 . . ?
H01q C01M C014 109.5 . . ?
H01q C01M H01o 109.5 . . ?
H01q C01M H01p 109.5 . . ?
C01K C01N C01I 120.4(4) . . ?
H01r C01N C01I 119.8(3) . . ?
H01r C01N C01K 119.8(2) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
