#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:55:47 +0300 (Wed, 05 May 2021) $
#$Revision: 264925 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/04/7060435.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_7060435
loop_
_publ_author_name
'Mannarsamy, Maruthupandi'
'Prabusankar, Ganesan'
_publ_section_title
;
 Rare proximity enforced copper hydrogen interactions in
 copper(i)-chalcogenones
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5933
_journal_page_last               5938
_journal_paper_doi               10.1039/D1NJ00397F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C44 H52 Cu N8 Se4, B F4'
_chemical_formula_sum            'C44 H52 B Cu F4 N8 Se4'
_chemical_formula_weight         1159.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-04-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-04 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.9405(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.4425(4)
_cell_length_b                   13.3162(2)
_cell_length_c                   22.4856(3)
_cell_measurement_reflns_used    8505
_cell_measurement_temperature    293
_cell_measurement_theta_max      69.4480
_cell_measurement_theta_min      2.6440
_cell_volume                     10007.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9206
_diffrn_measured_fraction_theta_max 0.9206
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00  72.00   1.00    3.67    --    0.00  38.00 150.00   31
  2  ω    -37.00 -12.00   1.00    3.67    --    0.00 113.00-164.00   25
  3  ω    -18.00  26.00   1.00    3.67    --    0.00  38.00 150.00   44
  4  ω     34.00  84.00   1.00   14.71    --   54.00  57.00   0.00   50
  5  ω     33.00  76.00   1.00   14.71    --   54.00 -57.00 -30.00   43
  6  ω     39.00  65.00   1.00   14.71    --   54.00-125.00-180.00   26
  7  ω    -18.00  78.00   1.00   14.71    --   54.00 -38.00  60.00   96
  8  ω     10.00  98.00   1.00   14.71    --   54.00 -99.00-120.00   88
  9  ω     84.00 136.00   1.00   14.71    --  108.00 178.00  60.00   52
 10  ω     81.00 177.00   1.00   14.71    --  108.00  77.00  30.00   96
 11  ω    109.00 135.00   1.00   14.71    --  108.00  50.00  90.00   26
 12  ω     37.00 138.00   1.00   14.71    --  108.00 -77.00-180.00  101
 13  ω     88.00 175.00   1.00   14.71    --  108.00  63.00 -60.00   87
 14  ω    121.00 152.00   1.00   14.71    --  108.00 111.00 -90.00   31
 15  ω     69.00 104.00   1.00   14.71    --  108.00 -63.00 -60.00   35
 16  ω     59.00 143.00   1.00   14.71    --  108.00 178.00-150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0392915000
_diffrn_orient_matrix_UB_12      -0.0500107000
_diffrn_orient_matrix_UB_13      -0.0220956000
_diffrn_orient_matrix_UB_21      0.0227826000
_diffrn_orient_matrix_UB_22      -0.0983357000
_diffrn_orient_matrix_UB_23      -0.0113657000
_diffrn_orient_matrix_UB_31      -0.0078752000
_diffrn_orient_matrix_UB_32      -0.0347948000
_diffrn_orient_matrix_UB_33      0.0638880000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18435
_diffrn_reflns_theta_full        73.4972
_diffrn_reflns_theta_max         73.50
_diffrn_reflns_theta_min         2.64
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.387
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.5386
_exptl_crystal_description       plate
_exptl_crystal_F_000             4593.3362
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.6140
_refine_diff_density_min         -0.5930
_refine_diff_density_rms         0.0867
_refine_ls_d_res_high            0.8040
_refine_ls_d_res_low             16.7117
_refine_ls_goodness_of_fit_ref   1.0112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     567
_refine_ls_number_reflns         9293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0112
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0833P)²+10.7535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1413
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              40
_reflns_limit_h_min              -40
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                7261
_reflns_number_total             9293
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1nj00397f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7060433--7060435.cif.'
_cod_database_code               7060435
_chemical_oxdiff_formula         'C44H52CuN8Se4B F4'
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C42(H42), C31(H31), C22(H22), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C35(H35a,H35b), C34(H34a,H34b), C14(H14a,H14b), C15(H15a,H15b)
2.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C40(H40), C38(H38), C17(H17), C18(H18), C6(H6), C7(H7), C20(H20),
 C19(H19), C26(H26), C29(H29), C39(H39), C9(H9), C8(H8), C27(H27), C28(H28)
2.d Idealised Me refined as rotating group:
 C32(H32a,H32b,H32c), C33(H33a,H33b,H33c), C23(H23a,H23b,H23c), C24(H24a,H24b,
 H24c), C12(H12a,H12b,H12c), C44(H44a,H44b,H44c), C13(H13a,H13b,H13c), C43(H43a,
 H43b,H43c)
;
_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 3.670
_oxdiff_exptl_absorpt_empirical_full_min 0.625
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2
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
Se4 Se 0.663030(14) 0.31232(3) 0.722301(19) 0.05962(14) Uani 1.000000 .
N7 N 0.65858(9) 0.1331(2) 0.79536(13) 0.0497(7) Uani 1.000000 .
N8 N 0.68099(11) 0.2659(3) 0.84340(15) 0.0611(8) Uani 1.000000 .
C36 C 0.66562(11) 0.1040(3) 0.85418(17) 0.0535(9) Uani 1.000000 .
C37 C 0.65995(12) 0.0117(3) 0.88107(19) 0.0613(10) Uani 1.000000 .
H37 H 0.65015(12) -0.0438(3) 0.86006(19) 0.0736(12) Uiso 1.000000 R
C4 C 0.66766(11) 0.2318(3) 0.78919(16) 0.0508(8) Uani 1.000000 .
C35 C 0.64540(11) 0.0642(3) 0.74828(17) 0.0535(9) Uani 1.000000 .
H35a H 0.62529(11) 0.0193(3) 0.76346(17) 0.0642(10) Uiso 1.000000 R
H35b H 0.63313(11) 0.1023(3) 0.71574(17) 0.0642(10) Uiso 1.000000 R
C40 C 0.68910(16) 0.1817(4) 0.9454(2) 0.0811(14) Uani 1.000000 .
H40 H 0.69851(16) 0.2373(4) 0.9667(2) 0.0974(17) Uiso 1.000000 R
C38 C 0.66989(14) 0.0075(4) 0.9415(2) 0.0741(13) Uani 1.000000 .
H38 H 0.66709(14) -0.0530(4) 0.9616(2) 0.0889(16) Uiso 1.000000 R
C42 C 0.69298(17) 0.3709(4) 0.8558(2) 0.0784(14) Uani 1.000000 .
H42 H 0.69247(17) 0.4056(4) 0.8173(2) 0.0941(16) Uiso 1.000000 R
C34 C 0.67958(13) 0.0025(3) 0.72506(19) 0.0612(10) Uani 1.000000 .
H34a H 0.69042(13) -0.0398(3) 0.75679(19) 0.0734(12) Uiso 1.000000 R
H34b H 0.66950(13) -0.0408(3) 0.69330(19) 0.0734(12) Uiso 1.000000 R
Cu1 Cu 0.631864(17) 0.24343(5) 0.63071(3) 0.06289(18) Uani 1.000000 .
Se2 Se 0.563429(12) 0.20432(4) 0.657331(18) 0.06018(14) Uani 1.000000 .
Se3 Se 0.669662(15) 0.09883(4) 0.59217(2) 0.06633(15) Uani 1.000000 .
N5 N 0.74472(10) 0.1647(3) 0.64468(15) 0.0574(8) Uani 1.000000 .
N6 N 0.71137(9) 0.0656(2) 0.70276(14) 0.0529(7) Uani 1.000000 .
C3 C 0.71075(12) 0.1106(3) 0.64871(17) 0.0541(9) Uani 1.000000 .
N2 N 0.56193(10) 0.4746(3) 0.61004(14) 0.0571(8) Uani 1.000000 .
N1 N 0.55540(9) 0.3731(2) 0.53354(13) 0.0488(7) Uani 1.000000 .
C5 C 0.52097(12) 0.4658(3) 0.59677(17) 0.0542(9) Uani 1.000000 .
C2 C 0.52800(10) 0.1678(3) 0.59630(16) 0.0472(8) Uani 1.000000 .
C14 C 0.56542(11) 0.3050(3) 0.48573(16) 0.0501(8) Uani 1.000000 .
H14a H 0.54451(11) 0.3074(3) 0.45479(16) 0.0602(10) Uiso 1.000000 R
H14b H 0.59019(11) 0.3266(3) 0.46852(16) 0.0602(10) Uiso 1.000000 R
N3 N 0.53434(9) 0.1629(2) 0.53714(12) 0.0452(6) Uani 1.000000 .
C16 C 0.49931(11) 0.1341(3) 0.50684(16) 0.0483(8) Uani 1.000000 .
C21 C 0.47078(11) 0.1197(3) 0.54918(17) 0.0510(8) Uani 1.000000 .
N4 N 0.48914(9) 0.1408(2) 0.60424(13) 0.0514(7) Uani 1.000000 .
C31 C 0.75369(14) 0.2283(4) 0.5928(2) 0.0693(12) Uani 1.000000 .
H31 H 0.73170(14) 0.2184(4) 0.5635(2) 0.0831(14) Uiso 1.000000 R
C1 C 0.58214(11) 0.4184(3) 0.57174(16) 0.0512(8) Uani 1.000000 .
C15 C 0.57011(11) 0.1971(3) 0.50795(16) 0.0487(8) Uani 1.000000 .
H15a H 0.57530(11) 0.1534(3) 0.47461(16) 0.0584(10) Uiso 1.000000 R
H15b H 0.59287(11) 0.1932(3) 0.53575(16) 0.0584(10) Uiso 1.000000 R
C22 C 0.47016(12) 0.1422(3) 0.66316(17) 0.0589(10) Uani 1.000000 .
H22 H 0.49087(12) 0.1636(3) 0.69233(17) 0.0707(12) Uiso 1.000000 R
C17 C 0.49114(13) 0.1209(3) 0.44643(17) 0.0570(9) Uani 1.000000 .
H17 H 0.51064(13) 0.1309(3) 0.41850(17) 0.0684(11) Uiso 1.000000 R
C18 C 0.45266(14) 0.0924(3) 0.4297(2) 0.0681(11) Uani 1.000000 .
H18 H 0.44579(14) 0.0830(3) 0.3897(2) 0.0818(14) Uiso 1.000000 R
C41 C 0.67967(13) 0.1870(4) 0.88441(18) 0.0616(10) Uani 1.000000 .
C10 C 0.51694(11) 0.4013(3) 0.54859(16) 0.0477(8) Uani 1.000000 .
C6 C 0.48742(14) 0.5096(3) 0.6216(2) 0.0649(11) Uani 1.000000 .
H6 H 0.48980(14) 0.5533(3) 0.6538(2) 0.0779(13) Uiso 1.000000 R
C7 C 0.45083(14) 0.4854(3) 0.5962(2) 0.0692(12) Uani 1.000000 .
H7 H 0.42794(14) 0.5132(3) 0.6118(2) 0.0831(14) Uiso 1.000000 R
C32 C 0.79166(17) 0.1932(5) 0.5636(2) 0.0958(19) Uani 1.000000 .
H32a H 0.8138(3) 0.198(3) 0.5917(7) 0.144(3) Uiso 1.000000 GR
H32b H 0.7885(5) 0.1248(12) 0.5509(19) 0.144(3) Uiso 1.000000 GR
H32c H 0.7966(8) 0.235(2) 0.5298(13) 0.144(3) Uiso 1.000000 GR
C20 C 0.43195(13) 0.0910(3) 0.5327(2) 0.0642(11) Uani 1.000000 .
H20 H 0.41242(13) 0.0815(3) 0.5606(2) 0.0770(13) Uiso 1.000000 R
C19 C 0.42404(14) 0.0774(4) 0.4727(2) 0.0730(12) Uani 1.000000 .
H19 H 0.39847(14) 0.0573(4) 0.4602(2) 0.0875(15) Uiso 1.000000 R
C30 C 0.76721(12) 0.1557(4) 0.69777(19) 0.0639(11) Uani 1.000000 .
C25 C 0.74570(12) 0.0931(3) 0.73440(19) 0.0622(11) Uani 1.000000 .
C26 C 0.75992(15) 0.0675(5) 0.7910(2) 0.0815(14) Uani 1.000000 .
H26 H 0.74569(15) 0.0252(5) 0.8155(2) 0.0978(17) Uiso 1.000000 R
C29 C 0.80375(14) 0.1961(5) 0.7164(3) 0.0916(17) Uani 1.000000 .
H29 H 0.81814(14) 0.2380(5) 0.6919(3) 0.110(2) Uiso 1.000000 R
C39 C 0.68368(16) 0.0898(5) 0.9723(2) 0.0841(15) Uani 1.000000 .
H39 H 0.68962(16) 0.0836(5) 1.0129(2) 0.1009(19) Uiso 1.000000 R
C33 C 0.75327(18) 0.3371(4) 0.6097(3) 0.0940(17) Uani 1.000000 .
H33a H 0.7291(7) 0.3519(9) 0.6298(19) 0.141(3) Uiso 1.000000 GR
H33b H 0.7759(8) 0.3515(9) 0.6356(16) 0.141(3) Uiso 1.000000 GR
H33c H 0.7545(14) 0.3776(4) 0.5745(3) 0.141(3) Uiso 1.000000 GR
Se1 Se 0.637296(13) 0.39915(4) 0.57000(2) 0.06172(14) Uani 1.000000 .
C9 C 0.47986(12) 0.3771(3) 0.52272(19) 0.0573(9) Uani 1.000000 .
H9 H 0.47740(12) 0.3341(3) 0.49021(19) 0.0687(11) Uiso 1.000000 R
C8 C 0.44680(13) 0.4204(3) 0.5478(2) 0.0660(11) Uani 1.000000 .
H8 H 0.42139(13) 0.4057(3) 0.5320(2) 0.0792(13) Uiso 1.000000 R
C23 C 0.43762(16) 0.2194(4) 0.6644(2) 0.0816(14) Uani 1.000000 .
H23a H 0.4476(4) 0.2824(9) 0.6504(17) 0.122(2) Uiso 1.000000 GR
H23b H 0.4155(5) 0.1981(15) 0.6391(14) 0.122(2) Uiso 1.000000 GR
H23c H 0.4289(9) 0.227(2) 0.7044(4) 0.122(2) Uiso 1.000000 GR
C11 C 0.58073(16) 0.5358(4) 0.6591(2) 0.0728(12) Uani 1.000000 .
H11 H 0.60965(16) 0.5240(4) 0.6588(2) 0.0873(14) Uiso 1.000000 R
C24 C 0.45778(16) 0.0386(4) 0.6807(2) 0.0801(14) Uani 1.000000 .
H24a H 0.4366(8) 0.0156(12) 0.6542(11) 0.120(2) Uiso 1.000000 GR
H24b H 0.4802(3) -0.0061(7) 0.6786(17) 0.120(2) Uiso 1.000000 GR
H24c H 0.4485(11) 0.0396(7) 0.7207(6) 0.120(2) Uiso 1.000000 GR
C12 C 0.5663(2) 0.5004(5) 0.7190(2) 0.0945(17) Uani 1.000000 .
H12a H 0.5385(4) 0.516(3) 0.7222(9) 0.142(3) Uiso 1.000000 GR
H12b H 0.5699(13) 0.4291(7) 0.7223(9) 0.142(3) Uiso 1.000000 GR
H12c H 0.5815(10) 0.533(3) 0.7504(2) 0.142(3) Uiso 1.000000 GR
C27 C 0.79648(17) 0.1083(6) 0.8091(3) 0.109(2) Uani 1.000000 .
H27 H 0.80700(17) 0.0928(6) 0.8468(3) 0.131(3) Uiso 1.000000 R
C44 C 0.7354(2) 0.3746(6) 0.8792(3) 0.120(2) Uani 1.000000 .
H44a H 0.7370(4) 0.346(4) 0.9183(11) 0.180(4) Uiso 1.000000 GR
H44b H 0.7521(3) 0.337(4) 0.8532(14) 0.180(4) Uiso 1.000000 GR
H44c H 0.7442(6) 0.4431(6) 0.881(2) 0.180(4) Uiso 1.000000 GR
C28 C 0.81778(16) 0.1711(7) 0.7729(3) 0.114(2) Uani 1.000000 .
H28 H 0.84210(16) 0.1972(7) 0.7870(3) 0.137(3) Uiso 1.000000 R
B1 B 0.59324(19) 0.2296(5) 0.3315(3) 0.0775(16) Uani 1.000000 .
C13 C 0.5739(2) 0.6457(4) 0.6465(3) 0.1026(19) Uani 1.000000 .
H13a H 0.5819(14) 0.6609(9) 0.6069(9) 0.154(3) Uiso 1.000000 GR
H13b H 0.5460(3) 0.6610(9) 0.650(2) 0.154(3) Uiso 1.000000 GR
H13c H 0.5893(12) 0.6852(4) 0.6746(14) 0.154(3) Uiso 1.000000 GR
F4 F 0.55713(16) 0.2138(6) 0.3449(3) 0.222(3) Uani 1.000000 .
F2 F 0.6104(3) 0.1926(5) 0.3811(2) 0.236(4) Uani 1.000000 .
C43 C 0.6631(3) 0.4224(6) 0.8928(4) 0.143(3) Uani 1.000000 .
H43a H 0.6381(7) 0.428(5) 0.8707(12) 0.214(5) Uiso 1.000000 GR
H43b H 0.6594(16) 0.384(3) 0.9285(15) 0.214(5) Uiso 1.000000 GR
H43c H 0.6726(10) 0.488(2) 0.903(3) 0.214(5) Uiso 1.000000 GR
F3 F 0.60898(15) 0.1771(3) 0.28750(18) 0.1427(17) Uani 1.000000 .
F1 F 0.60299(17) 0.3240(3) 0.3310(3) 0.172(2) Uani 1.000000 .
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 0.01920 0.00962 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'
B 0.00963 0.00408 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'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'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'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'
N 0.03256 0.01839 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 -1.96878 0.60861 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 -0.79210 1.18296 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'
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
Cu1 Se4 C4 119.17(13) . . ?
C4 N7 C36 109.6(3) . . ?
C35 N7 C36 123.5(3) . . ?
C35 N7 C4 126.8(3) . . ?
C42 N8 C4 124.2(4) . . ?
C41 N8 C4 108.8(3) . . ?
C41 N8 C42 126.9(4) . . ?
C37 C36 N7 129.9(4) . . ?
C41 C36 N7 106.9(3) . . ?
C41 C36 C37 123.3(4) . . ?
C38 C37 C36 115.5(4) . . ?
N7 C4 Se4 129.2(3) . . ?
N8 C4 Se4 123.4(3) . . ?
N8 C4 N7 107.4(3) . . ?
C34 C35 N7 112.2(3) . . ?
C39 C40 C41 116.5(5) . . ?
C39 C38 C37 121.9(5) . . ?
C44 C42 N8 110.2(5) . . ?
C43 C42 N8 110.9(5) . . ?
C43 C42 C44 115.7(6) . . ?
N6 C34 C35 112.0(3) . . ?
Se2 Cu1 Se4 104.42(3) . . ?
Se3 Cu1 Se4 112.15(3) . . ?
Se3 Cu1 Se2 114.45(3) . . ?
Se1 Cu1 Se4 96.42(3) . . ?
Se1 Cu1 Se2 113.46(3) . . ?
Se1 Cu1 Se3 114.06(3) . . ?
C2 Se2 Cu1 117.19(10) . . ?
C3 Se3 Cu1 94.02(11) . . ?
C31 N5 C3 123.5(4) . . ?
C30 N5 C3 109.1(3) . . ?
C30 N5 C31 127.3(4) . . ?
C3 N6 C34 125.1(3) . . ?
C25 N6 C34 125.4(3) . . ?
C25 N6 C3 109.4(3) . . ?
N5 C3 Se3 127.3(3) . . ?
N6 C3 Se3 124.7(3) . . ?
N6 C3 N5 108.0(3) . . ?
C1 N2 C5 109.1(3) . . ?
C11 N2 C5 126.1(3) . . ?
C11 N2 C1 124.8(4) . . ?
C1 N1 C14 125.5(3) . . ?
C10 N1 C14 125.8(3) . . ?
C10 N1 C1 108.7(3) . . ?
C10 C5 N2 106.7(3) . . ?
C6 C5 N2 132.4(4) . . ?
C6 C5 C10 120.9(4) . . ?
N3 C2 Se2 128.6(3) . . ?
N4 C2 Se2 124.1(3) . . ?
N4 C2 N3 107.3(3) . . ?
C15 C14 N1 111.6(3) . . ?
C16 N3 C2 109.7(3) . . ?
C15 N3 C2 125.8(3) . . ?
C15 N3 C16 123.9(3) . . ?
C21 C16 N3 106.9(3) . . ?
C17 C16 N3 130.5(3) . . ?
C17 C16 C21 122.6(4) . . ?
N4 C21 C16 106.9(3) . . ?
C20 C21 C16 120.9(4) . . ?
C20 C21 N4 132.2(4) . . ?
C21 N4 C2 109.3(3) . . ?
C22 N4 C2 123.3(3) . . ?
C22 N4 C21 127.3(3) . . ?
C32 C31 N5 111.0(4) . . ?
C33 C31 N5 110.5(4) . . ?
C33 C31 C32 114.9(5) . . ?
N1 C1 N2 108.6(3) . . ?
Se1 C1 N2 127.6(3) . . ?
Se1 C1 N1 123.8(3) . . ?
N3 C15 C14 111.4(3) . . ?
C23 C22 N4 110.9(3) . . ?
C24 C22 N4 110.7(4) . . ?
C24 C22 C23 114.8(4) . . ?
C18 C17 C16 116.9(4) . . ?
C19 C18 C17 120.4(4) . . ?
C36 C41 N8 107.3(3) . . ?
C40 C41 N8 132.3(5) . . ?
C40 C41 C36 120.5(4) . . ?
C5 C10 N1 106.9(3) . . ?
C9 C10 N1 130.9(4) . . ?
C9 C10 C5 122.2(4) . . ?
C7 C6 C5 116.9(4) . . ?
C8 C7 C6 122.2(4) . . ?
C19 C20 C21 116.3(4) . . ?
C20 C19 C18 123.0(4) . . ?
C25 C30 N5 106.5(4) . . ?
C29 C30 N5 132.1(4) . . ?
C29 C30 C25 121.5(4) . . ?
C30 C25 N6 107.0(4) . . ?
C26 C25 N6 131.5(4) . . ?
C26 C25 C30 121.5(4) . . ?
C27 C26 C25 116.5(5) . . ?
C28 C29 C30 117.0(5) . . ?
C38 C39 C40 122.4(5) . . ?
C1 Se1 Cu1 90.70(11) . . ?
C8 C9 C10 116.6(4) . . ?
C9 C8 C7 121.3(4) . . ?
C12 C11 N2 110.3(4) . . ?
C13 C11 N2 109.5(4) . . ?
C13 C11 C12 114.6(5) . . ?
C28 C27 C26 122.1(5) . . ?
C27 C28 C29 121.5(6) . . ?
F2 B1 F4 97.3(6) . . ?
F3 B1 F4 119.4(6) . . ?
F3 B1 F2 105.0(5) . . ?
F1 B1 F4 113.7(6) . . ?
F1 B1 F2 105.4(7) . . ?
F1 B1 F3 113.2(5) . . ?
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
Se4 C4 1.849(4) . ?
Se4 Cu1 2.4543(8) . ?
N7 C36 1.391(5) . ?
N7 C4 1.358(5) . ?
N7 C35 1.458(5) . ?
N8 C4 1.362(5) . ?
N8 C42 1.478(6) . ?
N8 C41 1.400(5) . ?
C36 C37 1.385(6) . ?
C36 C41 1.373(6) . ?
C37 C38 1.390(6) . ?
C35 C34 1.514(5) . ?
C40 C41 1.399(6) . ?
C40 C39 1.380(8) . ?
C38 C39 1.369(8) . ?
C42 C44 1.497(8) . ?
C42 C43 1.489(9) . ?
C34 N6 1.457(5) . ?
Cu1 Se2 2.4413(7) . ?
Cu1 Se3 2.4761(8) . ?
Cu1 Se1 2.4927(8) . ?
Se2 C2 1.847(4) . ?
Se3 C3 1.847(4) . ?
N5 C3 1.351(5) . ?
N5 C31 1.480(5) . ?
N5 C30 1.394(5) . ?
N6 C3 1.354(5) . ?
N6 C25 1.379(5) . ?
N2 C5 1.397(5) . ?
N2 C1 1.341(5) . ?
N2 C11 1.492(5) . ?
N1 C14 1.454(5) . ?
N1 C1 1.360(5) . ?
N1 C10 1.393(4) . ?
C5 C10 1.386(5) . ?
C5 C6 1.398(5) . ?
C2 N3 1.356(4) . ?
C2 N4 1.366(4) . ?
C14 C15 1.527(5) . ?
N3 C16 1.389(5) . ?
N3 C15 1.457(4) . ?
C16 C21 1.384(5) . ?
C16 C17 1.388(5) . ?
C21 N4 1.392(5) . ?
C21 C20 1.392(5) . ?
N4 C22 1.488(4) . ?
C31 C32 1.522(6) . ?
C31 C33 1.498(7) . ?
C1 Se1 1.864(4) . ?
C22 C23 1.497(6) . ?
C22 C24 1.498(6) . ?
C17 C18 1.382(6) . ?
C18 C19 1.396(7) . ?
C10 C9 1.389(6) . ?
C6 C7 1.371(7) . ?
C7 C8 1.394(7) . ?
C20 C19 1.379(6) . ?
C30 C25 1.390(6) . ?
C30 C29 1.387(7) . ?
C25 C26 1.386(6) . ?
C26 C27 1.387(8) . ?
C29 C28 1.380(8) . ?
C9 C8 1.383(6) . ?
C11 C12 1.522(7) . ?
C11 C13 1.506(8) . ?
C27 C28 1.382(9) . ?
B1 F4 1.272(7) . ?
B1 F2 1.329(8) . ?
B1 F3 1.334(7) . ?
B1 F1 1.299(7) . ?
