#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:44:03 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256109 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705112.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_7705112
loop_
_publ_author_name
'Saab, Marina'
'Nelson, David J.'
'Tzouras, Nikolaos V.'
'A C A Bayrakdar, Tahani'
'Nolan, Steven P.'
'Nahra, Fady'
'Van Hecke, Kristof'
_publ_section_title
;
 Straightforward access to chalcogenoureas derived from N-heterocyclic
 carbenes and their coordination chemistry.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12068
_journal_page_last               12081
_journal_paper_doi               10.1039/d0dt02558e
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C54 H76 Cu N4 Se2, Cl2 Cu, 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H80 Cl6 Cu2 N4 Se2'
_chemical_formula_weight         1306.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-04-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-17 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.7710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.41510(10)
_cell_length_b                   25.5169(2)
_cell_length_c                   12.15090(10)
_cell_measurement_reflns_used    14696
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.7900
_cell_measurement_theta_min      3.4350
_cell_volume                     3019.35(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    1.00    --  -41.68 -38.00 150.00   99
  2  ω      6.00  83.00   1.00    1.00    --   41.68 -99.00-180.00   77
  3  ω    -21.00  74.00   1.00    1.00    --   41.68 -77.00   0.00   95
  4  ω     34.00 135.00   1.00    1.00    --  106.01 -61.00-120.00  101
  5  ω     23.00 107.00   1.00    1.00    --  106.01 -94.00 -90.00   84
  6  ω     30.00 134.00   1.00    1.00    --  106.01 -30.00 -30.00  104
  7  ω     97.00 178.00   1.00    1.00    --  106.01 125.00  90.00   81
  8  ω     30.00 134.00   1.00    1.00    --  106.01 -30.00 150.00  104
  9  ω    103.00 178.00   1.00    1.00    --  106.01  77.00  90.00   75
 10  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00  60.00  101
 11  ω     14.00 115.00   1.00    1.00    --   41.68  57.00 -90.00  101
 12  ω     14.00 115.00   1.00    1.00    --   41.68  57.00 -30.00  101
 13  ω     78.00 178.00   1.00    1.00    --  106.01  30.00-180.00  100
 14  ω     33.00 112.00   1.00    1.00    --  106.01-125.00-180.00   79
 15  ω     78.00 178.00   1.00    1.00    --  106.01  30.00  60.00  100
 16  ω     77.00 136.00   1.00    1.00    --  106.01  61.00-120.00   59
 17  ω     78.00 178.00   1.00    1.00    --  106.01  30.00 -30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0639499000
_diffrn_orient_matrix_UB_12      0.0337309000
_diffrn_orient_matrix_UB_13      -0.0723723000
_diffrn_orient_matrix_UB_21      0.0916777000
_diffrn_orient_matrix_UB_22      -0.0464324000
_diffrn_orient_matrix_UB_23      -0.0063132000
_diffrn_orient_matrix_UB_31      -0.1118935000
_diffrn_orient_matrix_UB_32      -0.0187782000
_diffrn_orient_matrix_UB_33      -0.1145030000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29410
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.876
_diffrn_reflns_theta_min         3.891
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.978
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.067
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.409(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         11394
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0567P)²+0.2017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0897
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.928
_reflns_Friedel_fraction_max     0.879
_reflns_number_gt                10789
_reflns_number_total             11394
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02558e2.cif
_cod_data_source_block           ms264-2
_cod_depositor_comments
'Adding full bibliography for 7705109--7705119.cif.'
_cod_database_code               7705112
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C27 H38 Cl Cu N2 Se'
_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_max   0.731
_shelx_estimated_absorpt_t_min   0.564
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.591(16)
 0.409(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C37(H37), C40(H40), C49(H49), C52(H52)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C29(H29A,H29B), C30(H30A,H30B), C55(H55A,H55B),
 C56(H56A,H56B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20), C33(H33), C34(H34),
 C35(H35), C45(H45), C46(H46), C47(H47)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C)
;
_olex2_date_sample_data_collection 2019-12-02
_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.229
_oxdiff_exptl_absorpt_empirical_full_min 0.808
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Se1 Se 0.33586(5) 0.52302(2) 0.35741(4) 0.01653(11) Uani 1 1 d . . . . .
Se2 Se 0.67405(5) 0.47127(2) 0.69601(4) 0.01658(11) Uani 1 1 d . . . . .
Cu1 Cu 0.50590(8) 0.49744(3) 0.52630(6) 0.01752(14) Uani 1 1 d . . . . .
N1 N 0.2527(4) 0.62389(16) 0.2726(3) 0.0135(8) Uani 1 1 d . . . . .
N2 N 0.3899(4) 0.62705(16) 0.4576(3) 0.0145(8) Uani 1 1 d . . . . .
N3 N 0.7550(4) 0.36917(16) 0.7730(3) 0.0150(8) Uani 1 1 d . . . . .
N4 N 0.6186(4) 0.36856(15) 0.5885(3) 0.0119(7) Uani 1 1 d . . . . .
C1 C 0.3272(5) 0.59597(19) 0.3655(4) 0.0143(9) Uani 1 1 d . . . . .
C2 C 0.3433(5) 0.68190(19) 0.4292(4) 0.0184(10) Uani 1 1 d . . . . .
H2A H 0.422145 0.706391 0.451460 0.022 Uiso 1 1 calc R . . . .
H2B H 0.279968 0.692421 0.469742 0.022 Uiso 1 1 calc R . . . .
C3 C 0.2697(5) 0.68033(19) 0.2960(4) 0.0176(10) Uani 1 1 d . . . . .
H3A H 0.179828 0.698384 0.272280 0.021 Uiso 1 1 calc R . . . .
H3B H 0.326142 0.696502 0.254477 0.021 Uiso 1 1 calc R . . . .
C4 C 0.1793(5) 0.60315(19) 0.1578(4) 0.0161(10) Uani 1 1 d . . . . .
C5 C 0.2486(5) 0.5941(2) 0.0804(4) 0.0187(10) Uani 1 1 d . . . . .
C6 C 0.1747(6) 0.5730(2) -0.0291(4) 0.0232(11) Uani 1 1 d . . . . .
H6 H 0.219586 0.566590 -0.083632 0.028 Uiso 1 1 calc R . . . .
C7 C 0.0361(6) 0.5610(2) -0.0603(5) 0.0252(11) Uani 1 1 d . . . . .
H7 H -0.012615 0.545982 -0.135073 0.030 Uiso 1 1 calc R . . . .
C8 C -0.0312(5) 0.5711(2) 0.0178(5) 0.0219(11) Uani 1 1 d . . . . .
H8 H -0.126062 0.563051 -0.004419 0.026 Uiso 1 1 calc R . . . .
C9 C 0.0385(5) 0.5928(2) 0.1283(4) 0.0182(10) Uani 1 1 d . . . . .
C10 C -0.0380(5) 0.6047(2) 0.2114(5) 0.0200(10) Uani 1 1 d . . . . .
H10 H 0.026566 0.623815 0.280915 0.024 Uiso 1 1 calc R . . . .
C11 C -0.1621(6) 0.6403(2) 0.1533(5) 0.0261(11) Uani 1 1 d . . . . .
H11A H -0.130981 0.673536 0.130711 0.039 Uiso 1 1 calc GR . . . .
H11B H -0.208977 0.647210 0.208897 0.039 Uiso 1 1 calc GR . . . .
H11C H -0.225629 0.623064 0.083017 0.039 Uiso 1 1 calc GR . . . .
C12 C -0.0814(6) 0.5543(2) 0.2563(5) 0.0297(12) Uani 1 1 d . . . . .
H12A H -0.141771 0.534048 0.189498 0.045 Uiso 1 1 calc GR . . . .
H12B H -0.130562 0.563083 0.309300 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.000231 0.533547 0.298945 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.4013(5) 0.6069(2) 0.1126(5) 0.0213(11) Uani 1 1 d . . . . .
H13 H 0.437080 0.619338 0.196050 0.026 Uiso 1 1 calc R . . . .
C14 C 0.4839(6) 0.5585(2) 0.1046(5) 0.0276(12) Uani 1 1 d . . . . .
H14A H 0.473073 0.531261 0.157414 0.041 Uiso 1 1 calc GR . . . .
H14B H 0.581135 0.567900 0.127607 0.041 Uiso 1 1 calc GR . . . .
H14C H 0.450454 0.545396 0.023509 0.041 Uiso 1 1 calc GR . . . .
C15 C 0.4187(6) 0.6516(2) 0.0344(5) 0.0266(12) Uani 1 1 d . . . . .
H15A H 0.384990 0.640242 -0.047972 0.040 Uiso 1 1 calc GR . . . .
H15B H 0.516016 0.660973 0.058368 0.040 Uiso 1 1 calc GR . . . .
H15C H 0.366037 0.682200 0.042971 0.040 Uiso 1 1 calc GR . . . .
C16 C 0.4547(5) 0.61120(17) 0.5784(4) 0.0134(9) Uani 1 1 d . . . . .
C17 C 0.3730(5) 0.59369(19) 0.6410(4) 0.0160(10) Uani 1 1 d . . . . .
C18 C 0.4400(5) 0.5785(2) 0.7569(4) 0.0195(10) Uani 1 1 d . . . . .
H18 H 0.388141 0.564664 0.800614 0.023 Uiso 1 1 calc R . . . .
C19 C 0.5821(5) 0.58321(19) 0.8104(4) 0.0200(10) Uani 1 1 d . . . . .
H19 H 0.626017 0.572722 0.889967 0.024 Uiso 1 1 calc R . . . .
C20 C 0.6590(5) 0.6030(2) 0.7482(4) 0.0187(10) Uani 1 1 d . . . . .
H20 H 0.755358 0.606985 0.786528 0.022 Uiso 1 1 calc R . . . .
C21 C 0.5981(5) 0.61734(19) 0.6296(4) 0.0161(10) Uani 1 1 d . . . . .
C22 C 0.6825(5) 0.6405(2) 0.5614(5) 0.0199(10) Uani 1 1 d . . . . .
H22 H 0.619705 0.661660 0.494808 0.024 Uiso 1 1 calc R . . . .
C23 C 0.7432(7) 0.5965(2) 0.5095(6) 0.0357(15) Uani 1 1 d . . . . .
H23A H 0.802639 0.574398 0.573250 0.054 Uiso 1 1 calc GR . . . .
H23B H 0.797088 0.611655 0.465709 0.054 Uiso 1 1 calc GR . . . .
H23C H 0.668668 0.575147 0.456266 0.054 Uiso 1 1 calc GR . . . .
C24 C 0.7962(7) 0.6762(2) 0.6372(6) 0.0350(14) Uani 1 1 d . . . . .
H24A H 0.757054 0.702736 0.674558 0.052 Uiso 1 1 calc GR . . . .
H24B H 0.840251 0.693551 0.587918 0.052 Uiso 1 1 calc GR . . . .
H24C H 0.864421 0.655455 0.698078 0.052 Uiso 1 1 calc GR . . . .
C25 C 0.2176(5) 0.5940(2) 0.5893(5) 0.0203(10) Uani 1 1 d . . . . .
H25 H 0.189511 0.600057 0.502633 0.024 Uiso 1 1 calc R . . . .
C26 C 0.1621(6) 0.6396(2) 0.6418(5) 0.0279(12) Uani 1 1 d . . . . .
H26A H 0.185689 0.633939 0.726485 0.042 Uiso 1 1 calc GR . . . .
H26B H 0.062046 0.641459 0.603592 0.042 Uiso 1 1 calc GR . . . .
H26C H 0.203113 0.672523 0.628892 0.042 Uiso 1 1 calc GR . . . .
C27 C 0.1548(6) 0.5424(2) 0.6077(5) 0.0297(12) Uani 1 1 d . . . . .
H27A H 0.171754 0.537619 0.691691 0.044 Uiso 1 1 calc GR . . . .
H27B H 0.196571 0.513468 0.579324 0.044 Uiso 1 1 calc GR . . . .
H27C H 0.055631 0.542965 0.563878 0.044 Uiso 1 1 calc GR . . . .
C28 C 0.6819(4) 0.39862(18) 0.6827(4) 0.0125(9) Uani 1 1 d . . . . .
C29 C 0.7377(5) 0.31274(18) 0.7462(4) 0.0166(9) Uani 1 1 d . . . . .
H29A H 0.681559 0.295732 0.786925 0.020 Uiso 1 1 calc R . . . .
H29B H 0.827412 0.294678 0.768031 0.020 Uiso 1 1 calc R . . . .
C30 C 0.6626(5) 0.31342(18) 0.6121(4) 0.0162(10) Uani 1 1 d . . . . .
H30A H 0.725050 0.303412 0.570334 0.019 Uiso 1 1 calc R . . . .
H30B H 0.582746 0.289436 0.588362 0.019 Uiso 1 1 calc R . . . .
C31 C 0.5544(5) 0.38596(18) 0.4693(4) 0.0144(9) Uani 1 1 d . . . . .
C32 C 0.4110(5) 0.37996(19) 0.4157(4) 0.0162(9) Uani 1 1 d . . . . .
C33 C 0.3506(5) 0.3947(2) 0.2984(4) 0.0195(10) Uani 1 1 d . . . . .
H33 H 0.254159 0.391247 0.259845 0.023 Uiso 1 1 calc R . . . .
C34 C 0.4299(5) 0.4142(2) 0.2373(4) 0.0203(10) Uani 1 1 d . . . . .
H34 H 0.386815 0.424968 0.157752 0.024 Uiso 1 1 calc R . . . .
C35 C 0.5711(5) 0.4183(2) 0.2904(4) 0.0193(10) Uani 1 1 d . . . . .
H35 H 0.623801 0.431361 0.246662 0.023 Uiso 1 1 calc R . . . .
C36 C 0.6368(5) 0.40350(19) 0.4075(4) 0.0155(9) Uani 1 1 d . . . . .
C37 C 0.7930(5) 0.4037(2) 0.4605(5) 0.0210(10) Uani 1 1 d . . . . .
H37 H 0.820549 0.395610 0.546381 0.025 Uiso 1 1 calc R . . . .
C38 C 0.8526(6) 0.4567(2) 0.4482(6) 0.0327(13) Uani 1 1 d . . . . .
H38A H 0.828428 0.465081 0.364531 0.049 Uiso 1 1 calc GR . . . .
H38B H 0.952788 0.455634 0.486114 0.049 Uiso 1 1 calc GR . . . .
H38C H 0.815168 0.483610 0.485877 0.049 Uiso 1 1 calc GR . . . .
C39 C 0.8521(6) 0.3606(2) 0.4035(5) 0.0261(12) Uani 1 1 d . . . . .
H39A H 0.816572 0.326368 0.415850 0.039 Uiso 1 1 calc GR . . . .
H39B H 0.952531 0.360567 0.439415 0.039 Uiso 1 1 calc GR . . . .
H39C H 0.824908 0.367328 0.318872 0.039 Uiso 1 1 calc GR . . . .
C40 C 0.3247(5) 0.3578(2) 0.4827(4) 0.0178(10) Uani 1 1 d . . . . .
H40 H 0.386077 0.335095 0.547039 0.021 Uiso 1 1 calc R . . . .
C41 C 0.2682(6) 0.4005(2) 0.5405(6) 0.0331(14) Uani 1 1 d . . . . .
H41A H 0.344171 0.421972 0.591226 0.050 Uiso 1 1 calc GR . . . .
H41B H 0.219930 0.384346 0.587934 0.050 Uiso 1 1 calc GR . . . .
H41C H 0.204332 0.422584 0.479549 0.050 Uiso 1 1 calc GR . . . .
C42 C 0.2085(6) 0.3233(2) 0.4048(5) 0.0295(12) Uani 1 1 d . . . . .
H42A H 0.139616 0.345170 0.347179 0.044 Uiso 1 1 calc GR . . . .
H42B H 0.165793 0.304738 0.453609 0.044 Uiso 1 1 calc GR . . . .
H42C H 0.245326 0.297747 0.363470 0.044 Uiso 1 1 calc GR . . . .
C43 C 0.8287(5) 0.38814(18) 0.8897(4) 0.0145(9) Uani 1 1 d . . . . .
C44 C 0.7567(5) 0.3966(2) 0.9664(4) 0.0173(10) Uani 1 1 d . . . . .
C45 C 0.8324(5) 0.4166(2) 1.0779(4) 0.0222(11) Uani 1 1 d . . . . .
H45 H 0.787443 0.422896 1.132285 0.027 Uiso 1 1 calc R . . . .
C46 C 0.9703(6) 0.4272(2) 1.1106(4) 0.0242(11) Uani 1 1 d . . . . .
H46 H 1.019006 0.441107 1.186620 0.029 Uiso 1 1 calc R . . . .
C47 C 1.0388(5) 0.4179(2) 1.0333(4) 0.0219(11) Uani 1 1 d . . . . .
H47 H 1.134019 0.425486 1.056814 0.026 Uiso 1 1 calc R . . . .
C48 C 0.9696(5) 0.3974(2) 0.9212(4) 0.0179(10) Uani 1 1 d . . . . .
C49 C 1.0468(5) 0.3861(2) 0.8386(5) 0.0221(11) Uani 1 1 d . . . . .
H49 H 0.980932 0.369141 0.766445 0.027 Uiso 1 1 calc R . . . .
C50 C 1.1638(6) 0.3477(2) 0.8943(5) 0.0316(13) Uani 1 1 d . . . . .
H50A H 1.229282 0.363024 0.966273 0.047 Uiso 1 1 calc GR . . . .
H50B H 1.210426 0.340193 0.838807 0.047 Uiso 1 1 calc GR . . . .
H50C H 1.126818 0.315059 0.913744 0.047 Uiso 1 1 calc GR . . . .
C51 C 1.0971(6) 0.4366(2) 0.8005(6) 0.0326(13) Uani 1 1 d . . . . .
H51A H 1.019365 0.460507 0.766329 0.049 Uiso 1 1 calc GR . . . .
H51B H 1.138739 0.428608 0.741738 0.049 Uiso 1 1 calc GR . . . .
H51C H 1.165501 0.453274 0.869050 0.049 Uiso 1 1 calc GR . . . .
C52 C 0.6052(5) 0.3845(2) 0.9327(5) 0.0241(11) Uani 1 1 d . . . . .
H52 H 0.569884 0.373790 0.847983 0.029 Uiso 1 1 calc R . . . .
C53 C 0.5233(6) 0.4326(2) 0.9445(5) 0.0291(12) Uani 1 1 d . . . . .
H53A H 0.553571 0.443261 1.027274 0.044 Uiso 1 1 calc GR . . . .
H53B H 0.425343 0.423862 0.916701 0.044 Uiso 1 1 calc GR . . . .
H53C H 0.538642 0.461326 0.897182 0.044 Uiso 1 1 calc GR . . . .
C54 C 0.5821(6) 0.3385(3) 1.0045(5) 0.0320(13) Uani 1 1 d . . . . .
H54A H 0.631891 0.307661 0.992618 0.048 Uiso 1 1 calc GR . . . .
H54B H 0.483828 0.330512 0.978634 0.048 Uiso 1 1 calc GR . . . .
H54C H 0.615980 0.347812 1.088153 0.048 Uiso 1 1 calc GR . . . .
Cu2 Cu 0.80071(7) 0.74648(3) 0.33536(8) 0.02576(19) Uani 1 1 d . . . . .
Cl1 Cl 1.01421(12) 0.75095(7) 0.37414(15) 0.0382(4) Uani 1 1 d . . . . .
Cl2 Cl 0.58743(12) 0.74176(6) 0.29812(14) 0.0346(3) Uani 1 1 d . . . . .
Cl3 Cl 0.89042(16) 0.25758(7) 0.20924(14) 0.0427(4) Uani 1 1 d . . . . .
Cl4 Cl 0.94720(18) 0.22417(7) 0.00193(15) 0.0463(4) Uani 1 1 d . . . . .
C55 C 0.9737(7) 0.2729(3) 0.1094(6) 0.0361(13) Uani 1 1 d . . . . .
H55A H 0.938485 0.306769 0.070665 0.043 Uiso 1 1 calc R . . . .
H55B H 1.073446 0.276861 0.153230 0.043 Uiso 1 1 calc R . . . .
Cl5 Cl 0.4605(2) 0.76805(7) 0.69304(14) 0.0483(4) Uani 1 1 d . . . . .
Cl6 Cl 0.67094(18) 0.73381(7) 0.91012(16) 0.0524(4) Uani 1 1 d . . . . .
C56 C 0.5020(6) 0.7259(2) 0.8143(5) 0.0345(13) Uani 1 1 d . . . . .
H56A H 0.438976 0.732641 0.857444 0.041 Uiso 1 1 calc R . . . .
H56B H 0.488356 0.689214 0.786059 0.041 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -2 -4 0.0700
3 -11 -6 0.0400
5 -1 2 0.0355
-3 11 5 0.0579
-3 -11 6 0.0084
-1 -3 -7 0.0603
-6 -6 6 0.0559
5 6 -6 0.0263
0 16 -2 0.0510
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
C1 Se1 Cu1 105.93(15) . . ?
C28 Se2 Cu1 104.82(14) . . ?
Se1 Cu1 Se2 179.27(5) . . ?
C1 N1 C3 111.6(4) . . ?
C1 N1 C4 125.4(4) . . ?
C4 N1 C3 122.5(4) . . ?
C1 N2 C2 110.1(4) . . ?
C1 N2 C16 126.9(4) . . ?
C16 N2 C2 120.0(4) . . ?
C28 N3 C29 112.5(4) . . ?
C28 N3 C43 125.1(4) . . ?
C43 N3 C29 121.9(4) . . ?
C28 N4 C30 110.7(4) . . ?
C28 N4 C31 126.7(4) . . ?
C31 N4 C30 119.6(4) . . ?
N1 C1 Se1 121.0(4) . . ?
N1 C1 N2 111.0(4) . . ?
N2 C1 Se1 128.1(4) . . ?
N2 C2 C3 102.8(4) . . ?
N1 C3 C2 102.2(4) . . ?
C5 C4 N1 119.5(5) . . ?
C5 C4 C9 122.7(5) . . ?
C9 C4 N1 117.7(4) . . ?
C4 C5 C13 122.1(5) . . ?
C6 C5 C4 117.9(5) . . ?
C6 C5 C13 120.0(4) . . ?
C5 C6 C7 121.0(5) . . ?
C8 C7 C6 120.0(5) . . ?
C7 C8 C9 121.0(5) . . ?
C4 C9 C10 122.5(4) . . ?
C8 C9 C4 117.3(4) . . ?
C8 C9 C10 120.1(4) . . ?
C9 C10 C11 111.5(4) . . ?
C9 C10 C12 111.1(4) . . ?
C12 C10 C11 110.8(4) . . ?
C5 C13 C15 109.8(4) . . ?
C14 C13 C5 111.7(4) . . ?
C14 C13 C15 111.6(4) . . ?
C17 C16 N2 119.2(4) . . ?
C17 C16 C21 123.2(4) . . ?
C21 C16 N2 117.4(4) . . ?
C16 C17 C25 122.6(4) . . ?
C18 C17 C16 117.2(5) . . ?
C18 C17 C25 120.1(4) . . ?
C17 C18 C19 121.2(5) . . ?
C20 C19 C18 120.2(5) . . ?
C19 C20 C21 121.4(5) . . ?
C16 C21 C22 121.9(4) . . ?
C20 C21 C16 116.6(4) . . ?
C20 C21 C22 121.5(4) . . ?
C21 C22 C23 110.0(4) . . ?
C24 C22 C21 112.2(4) . . ?
C24 C22 C23 110.1(5) . . ?
C17 C25 C26 109.6(4) . . ?
C17 C25 C27 112.7(4) . . ?
C27 C25 C26 110.5(4) . . ?
N3 C28 Se2 121.5(3) . . ?
N3 C28 N4 110.3(4) . . ?
N4 C28 Se2 128.2(3) . . ?
N3 C29 C30 101.5(4) . . ?
N4 C30 C29 102.9(4) . . ?
C32 C31 N4 118.1(4) . . ?
C36 C31 N4 119.1(4) . . ?
C36 C31 C32 122.6(4) . . ?
C31 C32 C40 121.6(4) . . ?
C33 C32 C31 117.6(4) . . ?
C33 C32 C40 120.8(4) . . ?
C34 C33 C32 120.6(5) . . ?
C35 C34 C33 120.9(5) . . ?
C34 C35 C36 120.8(4) . . ?
C31 C36 C37 122.7(4) . . ?
C35 C36 C31 117.5(4) . . ?
C35 C36 C37 119.7(4) . . ?
C36 C37 C39 110.2(4) . . ?
C38 C37 C36 111.9(5) . . ?
C38 C37 C39 110.4(4) . . ?
C32 C40 C41 112.2(4) . . ?
C32 C40 C42 111.9(4) . . ?
C41 C40 C42 110.4(4) . . ?
C44 C43 N3 118.9(4) . . ?
C48 C43 N3 117.9(4) . . ?
C48 C43 C44 123.2(4) . . ?
C43 C44 C52 122.6(4) . . ?
C45 C44 C43 116.6(5) . . ?
C45 C44 C52 120.8(4) . . ?
C46 C45 C44 121.7(5) . . ?
C45 C46 C47 120.3(5) . . ?
C46 C47 C48 120.9(5) . . ?
C43 C48 C49 122.4(4) . . ?
C47 C48 C43 117.3(4) . . ?
C47 C48 C49 120.3(5) . . ?
C48 C49 C50 110.9(4) . . ?
C48 C49 C51 111.1(4) . . ?
C50 C49 C51 111.9(5) . . ?
C44 C52 C53 111.9(5) . . ?
C44 C52 C54 111.2(4) . . ?
C53 C52 C54 110.8(4) . . ?
Cl1 Cu2 Cl2 179.48(9) . . ?
Cl4 C55 Cl3 111.6(3) . . ?
Cl6 C56 Cl5 112.4(3) . . ?
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 Cu1 2.2796(9) . ?
Se1 C1 1.868(5) . ?
Se2 Cu1 2.2812(8) . ?
Se2 C28 1.865(5) . ?
N1 C1 1.328(6) . ?
N1 C3 1.467(6) . ?
N1 C4 1.434(6) . ?
N2 C1 1.338(6) . ?
N2 C2 1.481(6) . ?
N2 C16 1.438(6) . ?
N3 C28 1.325(6) . ?
N3 C29 1.473(6) . ?
N3 C43 1.437(6) . ?
N4 C28 1.341(6) . ?
N4 C30 1.476(6) . ?
N4 C31 1.434(6) . ?
C2 C3 1.527(7) . ?
C4 C5 1.393(6) . ?
C4 C9 1.405(7) . ?
C5 C6 1.388(8) . ?
C5 C13 1.532(7) . ?
C6 C7 1.391(8) . ?
C7 C8 1.389(7) . ?
C8 C9 1.395(7) . ?
C9 C10 1.522(6) . ?
C10 C11 1.533(7) . ?
C10 C12 1.526(7) . ?
C13 C14 1.526(7) . ?
C13 C15 1.537(7) . ?
C16 C17 1.401(6) . ?
C16 C21 1.408(7) . ?
C17 C18 1.386(7) . ?
C17 C25 1.515(7) . ?
C18 C19 1.395(7) . ?
C19 C20 1.377(7) . ?
C20 C21 1.402(7) . ?
C21 C22 1.525(7) . ?
C22 C23 1.529(7) . ?
C22 C24 1.519(8) . ?
C25 C26 1.535(7) . ?
C25 C27 1.521(7) . ?
C29 C30 1.537(7) . ?
C31 C32 1.410(7) . ?
C31 C36 1.399(6) . ?
C32 C33 1.390(7) . ?
C32 C40 1.520(6) . ?
C33 C34 1.385(7) . ?
C34 C35 1.385(7) . ?
C35 C36 1.394(7) . ?
C36 C37 1.522(7) . ?
C37 C38 1.519(7) . ?
C37 C39 1.540(7) . ?
C40 C41 1.522(7) . ?
C40 C42 1.524(7) . ?
C43 C44 1.404(6) . ?
C43 C48 1.399(7) . ?
C44 C45 1.399(7) . ?
C44 C52 1.515(7) . ?
C45 C46 1.375(8) . ?
C46 C47 1.387(7) . ?
C47 C48 1.396(7) . ?
C48 C49 1.520(7) . ?
C49 C50 1.523(7) . ?
C49 C51 1.524(8) . ?
C52 C53 1.529(7) . ?
C52 C54 1.532(8) . ?
Cu2 Cl1 2.1063(13) . ?
Cu2 Cl2 2.1073(13) . ?
Cl3 C55 1.767(6) . ?
Cl4 C55 1.753(6) . ?
Cl5 C56 1.749(6) . ?
Cl6 C56 1.743(6) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.591(16)
2 0.409(16)
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.2551 -2.1782 -3.8885 -0.0642 -0.2644 0.9623
2.6095 -11.3527 -5.6307 0.1915 0.8019 0.5659
5.3132 -1.2802 2.3286 0.1281 0.5318 -0.8371
-3.4927 11.4484 5.1697 -0.2113 -0.8844 -0.4161
-2.5644 -10.7875 5.9078 -0.9554 0.2285 -0.1869
-0.7516 -2.8055 -6.9103 0.3574 0.1050 0.9280
-5.5592 -5.6336 5.6662 -0.9556 -0.2838 0.0790
5.4928 5.5115 -5.8043 0.9572 0.2843 -0.0535
0.4596 15.9323 -2.1401 0.7217 -0.6841 -0.1056
