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#$Date: 2022-04-09 02:00:52 +0300 (Sat, 09 Apr 2022) $
#$Revision: 274440 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/99/7709943.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709943
loop_
_publ_author_name
'Upadhyay, Aditya'
'Meena, Harshita'
'Jha, Raushan Kumar'
'Kanika, Kanika'
'Kumar, Sangit'
_publ_section_title
;
 Isolation of Monomeric Copper(II) Phenolate Selenoether Complexes using
 Chelating ortho-Bisphenylselenide-phenolate Ligands and Their
 Electrocatalytic Hydrogen Gas Evolution Activity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00678B
_journal_year                    2022
_chemical_formula_sum            'C50 H33 Cu N2 O4 Se4'
_chemical_formula_weight         1105.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-28 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.014(4)
_cell_angle_beta                 90.846(5)
_cell_angle_gamma                92.024(4)
_cell_formula_units_Z            2
_cell_length_a                   12.7004(15)
_cell_length_b                   12.8883(18)
_cell_length_c                   13.2533(17)
_cell_measurement_reflns_used    2392
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.64
_cell_volume                     2159.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1251
_diffrn_reflns_av_unetI/netI     0.2006
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24989
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.091
_diffrn_reflns_theta_min         2.636
_exptl_absorpt_coefficient_mu    3.926
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.3545
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.026
_refine_diff_density_max         1.372
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         12048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0541P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.2054
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6448
_reflns_number_total             12048
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00678b2.cif
_cod_data_source_block           shelx
_cod_database_code               7709943
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.3545
_shelx_estimated_absorpt_t_max   0.7460
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
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_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_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) . . . . ?
