#------------------------------------------------------------------------------
#$Date: 2024-10-09 00:51:12 +0200 (Wed 09 de Oct de 2024) $
#$Revision: 295364 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/71/7717181.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_7717181
loop_
_publ_author_name
'Huang, Siqiao'
'Xu, Xiang'
'Sarker, Jagodish C.'
'Pugh, David'
'Hogarth, Graeme'
_publ_section_title
;
 A chemically-induced, room temperature, single source precursor to CuS
 (covellite) nanomaterials: Synthesis and reactivity of [Cu(S2CNHBz)]n
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D4DT02366H
_journal_year                    2024
_chemical_formula_moiety         'C42 H36 Cu Fe N P2 S2'
_chemical_formula_sum            'C42 H36 Cu Fe N P2 S2'
_chemical_formula_weight         800.17
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-11-08
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-08-19 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                95.408(3)
_cell_angle_beta                 93.201(3)
_cell_angle_gamma                92.636(3)
_cell_formula_units_Z            4
_cell_length_a                   11.9613(4)
_cell_length_b                   16.1413(5)
_cell_length_c                   18.9872(6)
_cell_measurement_reflns_used    10048
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.1970
_cell_measurement_theta_min      3.4440
_cell_volume                     3639.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  36.00   1.00    7.50    --  -33.50  37.00  60.00   54
  2  ω    -42.00 -14.00   1.00    7.50    --  -33.50 -37.00-120.00   28
  3  ω    -97.00 -59.00   1.00    7.50    --  -33.50 -37.00-120.00   38
  4  ω    -53.00 -23.00   1.00    7.50    --  -33.50  37.00  60.00   30
  5  ω     20.00  74.00   1.00    7.50    --   36.21 -99.00  30.00   54
  6  ω    -35.00  62.00   1.00    7.50    --   36.21 -19.00 -30.00   97
  7  ω    -30.00  10.00   1.00    7.50    --   36.21 -57.00-120.00   40
  8  ω     22.00  63.00   1.00    7.50    --   36.21 -77.00 -90.00   41
  9  ω      1.00  74.00   1.00    7.50    --   36.21 -99.00-150.00   73
 10  ω      8.00  97.00   1.00    7.50    --   36.21  19.00-180.00   89
 11  ω     61.00  88.00   1.00    7.50    --   36.21 178.00  30.00   27
 12  ω     71.00 108.00   1.00    7.50    --   36.21-178.00-150.00   37
 13  ω     16.00  53.00   1.00    7.50    --   36.21 -57.00-120.00   37
 14  ω     93.00 129.00   1.00   30.00    --  108.00 -30.00 -90.00   36
 15  ω     39.00  66.00   1.00   30.00    --  108.00-111.00-120.00   27
 16  ω     39.00  91.00   1.00   30.00    --  108.00 -30.00 -90.00   52
 17  ω     42.00 125.00   1.00   30.00    --  108.00 -61.00-180.00   83
 18  ω     87.00 159.00   1.00   30.00    --  108.00  30.00-180.00   72
 19  ω     37.00 137.00   1.00   30.00    --  108.00 -15.00 150.00  100
 20  ω     83.00 109.00   1.00   30.00    --  108.00-111.00 120.00   26
 21  ω     47.00  95.00   1.00   30.00    --  108.00 -94.00  30.00   48
 22  ω     77.00 109.00   1.00   30.00    --  108.00-111.00   0.00   32
 23  ω     59.00 108.00   1.00   30.00    --  108.00 -30.00  90.00   49
 24  ω     64.00 106.00   1.00   30.00    --  108.00 -94.00-120.00   42
 25  ω     38.00 129.00   1.00   30.00    --  108.00 -30.00   0.00   91
 26  ω     79.00 106.00   1.00   30.00    --  108.00 -94.00 150.00   27
 27  ω     42.00  69.00   1.00   30.00    --  108.00 -94.00 150.00   27
 28  ω     42.00 126.00   1.00   30.00    --  108.00 -61.00 -90.00   84
 29  ω    104.00 139.00   1.00   30.00    --  108.00 111.00  90.00   35
 30  ω     84.00 109.00   1.00   30.00    --  108.00-111.00 -90.00   25
 31  ω     46.00 133.00   1.00   30.00    --  108.00 -77.00  60.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0146994000
_diffrn_orient_matrix_UB_12      0.0937460000
_diffrn_orient_matrix_UB_13      0.0182729000
_diffrn_orient_matrix_UB_21      -0.0616574000
_diffrn_orient_matrix_UB_22      0.0042111000
_diffrn_orient_matrix_UB_23      -0.0729105000
_diffrn_orient_matrix_UB_31      -0.1125475000
_diffrn_orient_matrix_UB_32      -0.0202325000
_diffrn_orient_matrix_UB_33      0.0318866000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26444
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.258
_diffrn_reflns_theta_min         3.438
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.061
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.174
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         14004
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0463
_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)+(0.0652P)²+0.7254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11014
_reflns_number_total             14004
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02366h2.cif
_cod_data_source_block           Compound_3
_cod_database_code               7717181
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cu Fe P2 S2 C40 H40 N4'
_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   0.419
_shelx_estimated_absorpt_t_min   0.214
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.01
3. Others
 Sof(C85)=Sof(H85)=Sof(C86)=Sof(H86)=Sof(C87)=Sof(H87)=Sof(C88)=Sof(H88)=
 Sof(C89)=Sof(H89)=1-FVAR(1)
 Sof(C80)=Sof(H80)=Sof(C81)=Sof(H81)=Sof(C82)=Sof(H82)=Sof(C83)=Sof(H83)=
 Sof(C84)=Sof(H84)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C78(H78A,H78B)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2A), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20),
  C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), N2(H2), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49),
 C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C66(H66), C67(H67),
 C68(H68), C69(H69), C70(H70), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76),
  C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86),
 C87(H87), C88(H88), C89(H89)
;
_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 1.245
_oxdiff_exptl_absorpt_empirical_full_min 0.683
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
Cu1 Cu 0.09610(3) 0.25009(3) 0.62524(2) 0.01990(11) Uani 1 1 d . . . . .
Fe1 Fe 0.24636(4) 0.39359(3) 0.79134(3) 0.01986(11) Uani 1 1 d . . . . .
S1 S -0.04768(7) 0.25544(5) 0.53257(4) 0.02653(17) Uani 1 1 d . . . . .
S2 S 0.06955(6) 0.10841(5) 0.57200(4) 0.02390(16) Uani 1 1 d . . . . .
P1 P 0.03591(6) 0.25595(5) 0.73686(4) 0.01921(16) Uani 1 1 d . . . . .
P2 P 0.25382(6) 0.32781(5) 0.61769(4) 0.01864(15) Uani 1 1 d . . . . .
N1 N -0.1091(2) 0.09959(17) 0.48220(15) 0.0262(6) Uani 1 1 d . . . . .
H1 H -0.098365 0.045829 0.478356 0.031 Uiso 1 1 calc R U . . .
C1 C 0.0835(2) 0.3508(2) 0.79011(17) 0.0225(6) Uani 1 1 d . . . . .
C2 C 0.1262(3) 0.3704(2) 0.86201(17) 0.0284(7) Uani 1 1 d . . . . .
H2A H 0.129041 0.332727 0.897559 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1635(3) 0.4556(2) 0.87102(19) 0.0348(8) Uani 1 1 d . . . . .
H3 H 0.197101 0.484295 0.913490 0.042 Uiso 1 1 calc R U . . .
C4 C 0.1426(3) 0.4907(2) 0.8068(2) 0.0323(8) Uani 1 1 d . . . . .
H4 H 0.158792 0.547089 0.798717 0.039 Uiso 1 1 calc R U . . .
C5 C 0.0930(3) 0.4270(2) 0.75618(18) 0.0251(7) Uani 1 1 d . . . . .
H5 H 0.070223 0.433534 0.708370 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3286(2) 0.3556(2) 0.70304(16) 0.0215(6) Uani 1 1 d . . . . .
C7 C 0.3740(3) 0.4351(2) 0.73519(18) 0.0290(7) Uani 1 1 d . . . . .
H7 H 0.376157 0.485525 0.713141 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4151(3) 0.4256(3) 0.80551(19) 0.0364(9) Uani 1 1 d . . . . .
H8 H 0.450073 0.468247 0.838364 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3945(3) 0.3411(3) 0.81798(19) 0.0342(8) Uani 1 1 d . . . . .
H9 H 0.413417 0.317594 0.860813 0.041 Uiso 1 1 calc R U . . .
C10 C 0.3407(3) 0.2974(2) 0.75537(18) 0.0279(7) Uani 1 1 d . . . . .
H10 H 0.317033 0.239992 0.749419 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3585(3) 0.2820(2) 0.56105(17) 0.0232(6) Uani 1 1 d . . . . .
C12 C 0.3178(3) 0.2351(2) 0.49823(18) 0.0284(7) Uani 1 1 d . . . . .
H12 H 0.239376 0.224512 0.488813 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3916(3) 0.2040(2) 0.44983(19) 0.0340(8) Uani 1 1 d . . . . .
H13 H 0.363429 0.173646 0.406683 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5060(3) 0.2168(2) 0.4641(2) 0.0345(8) Uani 1 1 d . . . . .
H14 H 0.556186 0.195581 0.430608 0.041 Uiso 1 1 calc R U . . .
C15 C 0.5476(3) 0.2607(2) 0.5272(2) 0.0336(8) Uani 1 1 d . . . . .
H15 H 0.626305 0.268301 0.537331 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4740(3) 0.2939(2) 0.57581(19) 0.0274(7) Uani 1 1 d . . . . .
H16 H 0.502548 0.324321 0.618804 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2419(2) 0.42967(19) 0.58362(16) 0.0195(6) Uani 1 1 d . . . . .
C18 C 0.1371(3) 0.4639(2) 0.57703(16) 0.0230(6) Uani 1 1 d . . . . .
H18 H 0.071844 0.432607 0.587336 0.028 Uiso 1 1 calc R U . . .
C19 C 0.1274(3) 0.5433(2) 0.55560(17) 0.0272(7) Uani 1 1 d . . . . .
H19 H 0.055849 0.566296 0.551800 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2231(3) 0.5892(2) 0.53958(18) 0.0287(7) Uani 1 1 d . . . . .
H20 H 0.217097 0.643977 0.525771 0.034 Uiso 1 1 calc R U . . .
C21 C 0.3264(3) 0.5545(2) 0.54396(18) 0.0285(7) Uani 1 1 d . . . . .
H21 H 0.391185 0.585243 0.532068 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3366(3) 0.4752(2) 0.56558(17) 0.0235(6) Uani 1 1 d . . . . .
H22 H 0.407981 0.451867 0.568103 0.028 Uiso 1 1 calc R U . . .
C23 C 0.0737(3) 0.1697(2) 0.78822(17) 0.0244(6) Uani 1 1 d . . . . .
C24 C 0.0158(3) 0.0934(2) 0.7694(2) 0.0348(8) Uani 1 1 d . . . . .
H24 H -0.040772 0.088394 0.731898 0.042 Uiso 1 1 calc R U . . .
C25 C 0.0404(4) 0.0240(2) 0.8052(2) 0.0421(9) Uani 1 1 d . . . . .
H25 H 0.000034 -0.027830 0.792617 0.050 Uiso 1 1 calc R U . . .
C26 C 0.1240(4) 0.0315(2) 0.8592(2) 0.0397(9) Uani 1 1 d . . . . .
H26 H 0.139935 -0.015141 0.884307 0.048 Uiso 1 1 calc R U . . .
C27 C 0.1837(3) 0.1054(2) 0.87660(19) 0.0346(8) Uani 1 1 d . . . . .
H27 H 0.242144 0.109467 0.912973 0.042 Uiso 1 1 calc R U . . .
C28 C 0.1594(3) 0.1748(2) 0.84127(18) 0.0302(7) Uani 1 1 d . . . . .
H28 H 0.201693 0.225883 0.853467 0.036 Uiso 1 1 calc R U . . .
C29 C -0.1174(3) 0.2573(2) 0.74052(18) 0.0260(7) Uani 1 1 d . . . . .
C30 C -0.1683(3) 0.3089(2) 0.79005(19) 0.0316(8) Uani 1 1 d . . . . .
H30 H -0.123720 0.342047 0.826064 0.038 Uiso 1 1 calc R U . . .
C31 C -0.2849(3) 0.3128(3) 0.7875(2) 0.0415(9) Uani 1 1 d . . . . .
H31 H -0.319074 0.348897 0.821433 0.050 Uiso 1 1 calc R U . . .
C32 C -0.3508(3) 0.2640(3) 0.7357(2) 0.0427(10) Uani 1 1 d . . . . .
H32 H -0.430022 0.267328 0.733451 0.051 Uiso 1 1 calc R U . . .
C33 C -0.3007(3) 0.2102(3) 0.6871(2) 0.0403(9) Uani 1 1 d . . . . .
H33 H -0.345769 0.175194 0.652523 0.048 Uiso 1 1 calc R U . . .
C34 C -0.1837(3) 0.2073(2) 0.68879(18) 0.0305(7) Uani 1 1 d . . . . .
H34 H -0.149531 0.171264 0.654779 0.037 Uiso 1 1 calc R U . . .
C35 C -0.0366(3) 0.1501(2) 0.52424(17) 0.0234(6) Uani 1 1 d . . . . .
C36 C -0.2052(3) 0.1287(2) 0.4423(2) 0.0338(8) Uani 1 1 d . . . . .
H36A H -0.178881 0.164829 0.406595 0.041 Uiso 1 1 calc R U . . .
H36B H -0.251845 0.161735 0.474774 0.041 Uiso 1 1 calc R U . . .
C37 C -0.2740(3) 0.0545(2) 0.40580(19) 0.0270(7) Uani 1 1 d . . . . .
C38 C -0.2543(3) 0.0248(3) 0.3369(2) 0.0360(8) Uani 1 1 d . . . . .
H38 H -0.200506 0.053353 0.311831 0.043 Uiso 1 1 calc R U . . .
C39 C -0.3122(3) -0.0461(3) 0.3044(2) 0.0427(9) Uani 1 1 d . . . . .
H39 H -0.297193 -0.066415 0.257429 0.051 Uiso 1 1 calc R U . . .
C40 C -0.3922(3) -0.0874(3) 0.3404(2) 0.0420(9) Uani 1 1 d . . . . .
H40 H -0.433238 -0.135545 0.318150 0.050 Uiso 1 1 calc R U . . .
C41 C -0.4115(3) -0.0574(3) 0.4096(2) 0.0437(10) Uani 1 1 d . . . . .
H41 H -0.465876 -0.085341 0.434697 0.052 Uiso 1 1 calc R U . . .
C42 C -0.3531(3) 0.0118(2) 0.4417(2) 0.0361(8) Uani 1 1 d . . . . .
H42 H -0.366550 0.031050 0.489126 0.043 Uiso 1 1 calc R U . . .
Cu02 Cu 0.88707(4) 0.74410(3) 0.87742(2) 0.02264(11) Uani 1 1 d . . . . .
Fe2 Fe 0.74888(4) 0.60064(3) 0.70072(3) 0.02010(12) Uani 1 1 d . . . . .
S3 S 0.91054(7) 0.88487(5) 0.93672(4) 0.02633(17) Uani 1 1 d . . . . .
S4 S 1.02322(7) 0.73516(5) 0.97239(5) 0.03102(18) Uani 1 1 d . . . . .
P3 P 0.94679(6) 0.74583(5) 0.76665(4) 0.02011(16) Uani 1 1 d . . . . .
P4 P 0.72814(6) 0.66435(5) 0.87602(4) 0.02079(16) Uani 1 1 d . . . . .
N2 N 1.0776(2) 0.88853(19) 1.03423(16) 0.0311(6) Uani 1 1 d . . . . .
H2 H 1.070037 0.942681 1.036713 0.037 Uiso 1 1 calc R U . . .
C43 C 0.9066(2) 0.6543(2) 0.70678(16) 0.0214(6) Uani 1 1 d . . . . .
C44 C 0.8601(3) 0.6476(2) 0.63530(17) 0.0263(7) Uani 1 1 d . . . . .
H44 H 0.848750 0.692768 0.607442 0.032 Uiso 1 1 calc R U . . .
C45 C 0.8337(3) 0.5627(2) 0.61311(18) 0.0327(8) Uani 1 1 d . . . . .
H45 H 0.801522 0.540944 0.567882 0.039 Uiso 1 1 calc R U . . .
C46 C 0.8634(3) 0.5154(2) 0.66971(19) 0.0306(7) Uani 1 1 d . . . . .
H46 H 0.855373 0.456530 0.668943 0.037 Uiso 1 1 calc R U . . .
C47 C 0.9078(3) 0.5720(2) 0.72852(18) 0.0259(7) Uani 1 1 d . . . . .
H47 H 0.933319 0.557319 0.773749 0.031 Uiso 1 1 calc R U . . .
C48 C 0.6631(2) 0.6289(2) 0.78933(17) 0.0229(6) Uani 1 1 d . . . . .
C49 C 0.6347(3) 0.5453(2) 0.75916(18) 0.0296(7) Uani 1 1 d . . . . .
H49 H 0.644385 0.496385 0.782472 0.036 Uiso 1 1 calc R U . . .
C50 C 0.5894(3) 0.5478(3) 0.68857(19) 0.0352(8) Uani 1 1 d . . . . .
H50 H 0.564304 0.500920 0.656610 0.042 Uiso 1 1 calc R U . . .
C51 C 0.5884(3) 0.6327(3) 0.67417(19) 0.0346(8) Uani 1 1 d . . . . .
H51 H 0.561559 0.652502 0.631137 0.041 Uiso 1 1 calc R U . . .
C52 C 0.6344(3) 0.6826(2) 0.73539(18) 0.0285(7) Uani 1 1 d . . . . .
H52 H 0.644659 0.741580 0.740016 0.034 Uiso 1 1 calc R U . . .
C53 C 0.8885(3) 0.8307(2) 0.72073(17) 0.0244(6) Uani 1 1 d . . . . .
C54 C 0.8019(3) 0.8733(2) 0.75109(19) 0.0310(7) Uani 1 1 d . . . . .
H54 H 0.775185 0.858208 0.794557 0.037 Uiso 1 1 calc R U . . .
C55 C 0.7540(3) 0.9379(2) 0.7182(2) 0.0373(8) Uani 1 1 d . . . . .
H55 H 0.694672 0.966716 0.738990 0.045 Uiso 1 1 calc R U . . .
C56 C 0.7939(3) 0.9598(2) 0.6547(2) 0.0392(9) Uani 1 1 d . . . . .
H56 H 0.761349 1.003628 0.631960 0.047 Uiso 1 1 calc R U . . .
C57 C 0.8796(3) 0.9187(3) 0.6248(2) 0.0377(8) Uani 1 1 d . . . . .
H57 H 0.906816 0.934609 0.581765 0.045 Uiso 1 1 calc R U . . .
C58 C 0.9272(3) 0.8538(2) 0.65691(19) 0.0307(7) Uani 1 1 d . . . . .
H58 H 0.985997 0.825074 0.635461 0.037 Uiso 1 1 calc R U . . .
C59 C 1.0983(3) 0.7581(2) 0.75747(17) 0.0242(6) Uani 1 1 d . . . . .
C60 C 1.1582(3) 0.8144(2) 0.8076(2) 0.0342(8) Uani 1 1 d . . . . .
H60 H 1.120250 0.844468 0.843615 0.041 Uiso 1 1 calc R U . . .
C61 C 1.2727(3) 0.8263(3) 0.8047(2) 0.0435(10) Uani 1 1 d . . . . .
H61 H 1.313159 0.865035 0.838679 0.052 Uiso 1 1 calc R U . . .
C62 C 1.3293(3) 0.7825(3) 0.7532(2) 0.0460(10) Uani 1 1 d . . . . .
H62 H 1.407958 0.791948 0.751035 0.055 Uiso 1 1 calc R U . . .
C63 C 1.2712(3) 0.7253(3) 0.7050(2) 0.0433(10) Uani 1 1 d . . . . .
H63 H 1.310174 0.693714 0.670310 0.052 Uiso 1 1 calc R U . . .
C64 C 1.1546(3) 0.7132(3) 0.7067(2) 0.0349(8) Uani 1 1 d . . . . .
H64 H 1.114555 0.674030 0.672855 0.042 Uiso 1 1 calc R U . . .
C65 C 0.6104(3) 0.7074(2) 0.92234(19) 0.0281(7) Uani 1 1 d . . . . .
C66 C 0.6354(4) 0.7523(2) 0.9877(2) 0.0386(9) Uani 1 1 d . . . . .
H66 H 0.711152 0.761417 1.005655 0.046 Uiso 1 1 calc R U . . .
C67 C 0.5489(4) 0.7843(3) 1.0272(2) 0.0513(12) Uani 1 1 d . . . . .
H67 H 0.565799 0.814588 1.072132 0.062 Uiso 1 1 calc R U . . .
C68 C 0.4401(4) 0.7716(3) 1.0008(3) 0.0538(13) Uani 1 1 d . . . . .
H68 H 0.381797 0.793569 1.027723 0.065 Uiso 1 1 calc R U . . .
C69 C 0.4137(4) 0.7278(3) 0.9359(3) 0.0488(11) Uani 1 1 d . . . . .
H69 H 0.337781 0.719462 0.918169 0.059 Uiso 1 1 calc R U . . .
C70 C 0.4992(3) 0.6955(3) 0.8962(2) 0.0363(8) Uani 1 1 d . . . . .
H70 H 0.481541 0.665452 0.851179 0.044 Uiso 1 1 calc R U . . .
C71 C 0.7435(3) 0.56538(19) 0.91495(16) 0.0213(6) Uani 1 1 d . . . . .
C72 C 0.8495(3) 0.5324(2) 0.92044(16) 0.0247(6) Uani 1 1 d . . . . .
H72 H 0.913110 0.562878 0.906527 0.030 Uiso 1 1 calc R U . . .
C73 C 0.8621(3) 0.4554(2) 0.94618(18) 0.0281(7) Uani 1 1 d . . . . .
H73 H 0.934130 0.433069 0.949453 0.034 Uiso 1 1 calc R U . . .
C74 C 0.7698(3) 0.4111(2) 0.96706(17) 0.0282(7) Uani 1 1 d . . . . .
H74 H 0.778509 0.358238 0.984257 0.034 Uiso 1 1 calc R U . . .
C75 C 0.6641(3) 0.4438(2) 0.96293(18) 0.0286(7) Uani 1 1 d . . . . .
H75 H 0.600958 0.413542 0.977739 0.034 Uiso 1 1 calc R U . . .
C76 C 0.6512(3) 0.5209(2) 0.93704(17) 0.0244(6) Uani 1 1 d . . . . .
H76 H 0.579159 0.543262 0.934397 0.029 Uiso 1 1 calc R U . . .
C77 C 1.0106(3) 0.8406(2) 0.98654(17) 0.0251(6) Uani 1 1 d . . . . .
C78 C 1.1614(3) 0.8584(2) 1.08206(19) 0.0329(8) Uani 1 1 d . . . . .
H78A H 1.181351 0.802197 1.062841 0.040 Uiso 1 1 calc R U . . .
H78B H 1.129085 0.853159 1.128396 0.040 Uiso 1 1 calc R U . . .
C79 C 1.2665(3) 0.9144(2) 1.0933(2) 0.0324(8) Uani 1 1 d . . . . .
C80 C 1.3313(14) 0.8946(11) 1.1557(7) 0.034(3) Uani 0.59(3) 1 d . . P A 1
H80 H 1.305287 0.853421 1.184355 0.041 Uiso 0.59(3) 1 calc R U P A 1
C81 C 1.4360(9) 0.9398(10) 1.1720(8) 0.048(3) Uani 0.59(3) 1 d . . P A 1
H81 H 1.486331 0.926739 1.209325 0.058 Uiso 0.59(3) 1 calc R U P A 1
C82 C 1.4609(10) 1.0035(9) 1.1309(13) 0.066(5) Uani 0.59(3) 1 d . . P A 1
H82 H 1.529593 1.035305 1.141408 0.079 Uiso 0.59(3) 1 calc R U P A 1
C83 C 1.3942(11) 1.0226(9) 1.0780(14) 0.070(6) Uani 0.59(3) 1 d . . P A 1
H83 H 1.414267 1.068674 1.052831 0.084 Uiso 0.59(3) 1 calc R U P A 1
C84 C 1.2960(17) 0.9765(13) 1.0586(11) 0.049(4) Uani 0.59(3) 1 d . . P A 1
H84 H 1.249529 0.990142 1.019573 0.059 Uiso 0.59(3) 1 calc R U P A 1
C85 C 1.3464(17) 0.9184(13) 1.1447(11) 0.032(4) Uani 0.41(3) 1 d . U P A 2
H85 H 1.335168 0.883918 1.181823 0.038 Uiso 0.41(3) 1 calc R U P A 2
C86 C 1.4438(18) 0.9672(15) 1.1496(12) 0.053(6) Uani 0.41(3) 1 d . U P A 2
H86 H 1.494775 0.969395 1.190016 0.064 Uiso 0.41(3) 1 calc R U P A 2
C87 C 1.4659(18) 1.0149(12) 1.0914(16) 0.066(5) Uani 0.41(3) 1 d . U P A 2
H87 H 1.532627 1.049414 1.092507 0.079 Uiso 0.41(3) 1 calc R U P A 2
C88 C 1.3943(14) 1.0106(11) 1.0372(13) 0.050(4) Uani 0.41(3) 1 d . . P A 2
H88 H 1.410324 1.041856 0.998704 0.061 Uiso 0.41(3) 1 calc R U P A 2
C89 C 1.296(2) 0.9625(15) 1.0334(12) 0.032(4) Uani 0.41(3) 1 d . . P A 2
H89 H 1.246998 0.959856 0.992126 0.039 Uiso 0.41(3) 1 calc R U P A 2
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
1 -4 11 0.1458
8 0 0 0.1256
-8 0 0 0.1169
0 4 -12 0.1731
5 4 -9 0.1690
-6 -6 3 0.1344
-8 1 0 0.1205
1 5 -11 0.1652
0 -5 11 0.1408
2 -7 -9 0.1694
-6 -6 0 0.1193
7 0 -7 0.1622
6 6 0 0.1628
-2 6 9 0.1336
3 -10 1 0.0955
4 -9 0 0.0701
-2 10 -2 0.0780
-5 8 2 0.1135
7 -4 -1 0.1094
4 -8 5 0.1149
-7 6 -1 0.1200
-3 -8 8 0.1346
2 0 12 0.1865
0 -3 -11 0.1921
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
S1 Cu1 S2 75.51(3) . . ?
P1 Cu1 S1 115.42(3) . . ?
P1 Cu1 S2 108.54(3) . . ?
P2 Cu1 S1 116.69(3) . . ?
P2 Cu1 S2 122.72(3) . . ?
P2 Cu1 P1 113.05(3) . . ?
C1 Fe1 C2 40.87(12) . . ?
C1 Fe1 C3 68.65(13) . . ?
C1 Fe1 C4 69.22(13) . . ?
C1 Fe1 C6 115.11(12) . . ?
C1 Fe1 C8 171.04(15) . . ?
C1 Fe1 C9 132.19(15) . . ?
C1 Fe1 C10 108.65(14) . . ?
C3 Fe1 C2 40.21(15) . . ?
C4 Fe1 C2 67.82(15) . . ?
C4 Fe1 C3 39.97(16) . . ?
C4 Fe1 C8 115.23(16) . . ?
C4 Fe1 C9 148.42(16) . . ?
C5 Fe1 C1 41.62(13) . . ?
C5 Fe1 C2 68.55(14) . . ?
C5 Fe1 C3 68.10(14) . . ?
C5 Fe1 C4 40.81(13) . . ?
C5 Fe1 C6 106.49(13) . . ?
C5 Fe1 C7 113.75(14) . . ?
C5 Fe1 C8 146.63(16) . . ?
C5 Fe1 C9 170.64(15) . . ?
C5 Fe1 C10 130.48(13) . . ?
C6 Fe1 C2 149.48(14) . . ?
C6 Fe1 C3 167.86(15) . . ?
C6 Fe1 C4 129.02(14) . . ?
C6 Fe1 C8 68.82(13) . . ?
C6 Fe1 C9 68.61(13) . . ?
C7 Fe1 C1 147.34(13) . . ?
C7 Fe1 C2 169.18(14) . . ?
C7 Fe1 C3 129.71(15) . . ?
C7 Fe1 C4 106.55(15) . . ?
C7 Fe1 C6 41.20(13) . . ?
C7 Fe1 C8 40.66(13) . . ?
C7 Fe1 C9 68.27(15) . . ?
C7 Fe1 C10 68.96(15) . . ?
C8 Fe1 C2 132.13(14) . . ?
C8 Fe1 C3 109.30(15) . . ?
C8 Fe1 C9 40.33(16) . . ?
C9 Fe1 C2 111.30(14) . . ?
C9 Fe1 C3 118.27(15) . . ?
C10 Fe1 C2 118.28(15) . . ?
C10 Fe1 C3 150.53(15) . . ?
C10 Fe1 C4 168.80(15) . . ?
C10 Fe1 C6 41.03(13) . . ?
C10 Fe1 C8 68.55(16) . . ?
C10 Fe1 C9 40.73(15) . . ?
C35 S1 Cu1 82.78(11) . . ?
C35 S2 Cu1 82.23(11) . . ?
C1 P1 Cu1 112.74(10) . . ?
C1 P1 C23 106.68(15) . . ?
C1 P1 C29 102.56(15) . . ?
C23 P1 Cu1 115.90(11) . . ?
C23 P1 C29 103.78(15) . . ?
C29 P1 Cu1 113.90(11) . . ?
C6 P2 Cu1 112.90(10) . . ?
C6 P2 C11 104.81(14) . . ?
C6 P2 C17 101.85(15) . . ?
C11 P2 Cu1 116.41(11) . . ?
C17 P2 Cu1 117.93(10) . . ?
C17 P2 C11 100.96(14) . . ?
C35 N1 H1 118.1 . . ?
C35 N1 C36 123.7(3) . . ?
C36 N1 H1 118.1 . . ?
P1 C1 Fe1 120.34(16) . . ?
C2 C1 Fe1 70.73(17) . . ?
C2 C1 P1 134.5(3) . . ?
C2 C1 C5 106.7(3) . . ?
C5 C1 Fe1 69.03(17) . . ?
C5 C1 P1 118.6(2) . . ?
Fe1 C2 H2A 127.6 . . ?
C1 C2 Fe1 68.40(17) . . ?
C1 C2 H2A 125.9 . . ?
C3 C2 Fe1 69.70(19) . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 H2A 125.9 . . ?
Fe1 C3 H3 126.2 . . ?
C2 C3 Fe1 70.09(19) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 Fe1 69.7(2) . . ?
C4 C3 C2 108.9(3) . . ?
C4 C3 H3 125.6 . . ?
Fe1 C4 H4 126.6 . . ?
C3 C4 Fe1 70.3(2) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 108.1(3) . . ?
C5 C4 Fe1 68.72(19) . . ?
C5 C4 H4 126.0 . . ?
Fe1 C5 H5 125.8 . . ?
C1 C5 Fe1 69.35(18) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 Fe1 70.47(19) . . ?
C4 C5 C1 108.1(3) . . ?
C4 C5 H5 125.9 . . ?
P2 C6 Fe1 121.57(15) . . ?
C7 C6 Fe1 68.82(18) . . ?
C7 C6 P2 130.2(3) . . ?
C10 C6 Fe1 69.46(18) . . ?
C10 C6 P2 122.3(3) . . ?
C10 C6 C7 107.1(3) . . ?
Fe1 C7 H7 125.4 . . ?
C6 C7 Fe1 69.98(17) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 Fe1 70.50(19) . . ?
C8 C7 C6 108.5(3) . . ?
C8 C7 H7 125.7 . . ?
Fe1 C8 H8 126.8 . . ?
C7 C8 Fe1 68.84(18) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 Fe1 69.88(19) . . ?
C9 C8 C7 107.9(3) . . ?
C9 C8 H8 126.0 . . ?
Fe1 C9 H9 126.8 . . ?
C8 C9 Fe1 69.8(2) . . ?
C8 C9 H9 125.7 . . ?
C8 C9 C10 108.6(3) . . ?
C10 C9 Fe1 69.34(19) . . ?
C10 C9 H9 125.7 . . ?
Fe1 C10 H10 126.0 . . ?
C6 C10 Fe1 69.51(18) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 Fe1 69.9(2) . . ?
C9 C10 C6 107.8(3) . . ?
C9 C10 H10 126.1 . . ?
C12 C11 P2 116.7(2) . . ?
C16 C11 P2 123.9(3) . . ?
C16 C11 C12 119.3(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 119.8(3) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 P2 119.9(2) . . ?
C22 C17 P2 121.2(2) . . ?
C22 C17 C18 119.0(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 H22 119.9 . . ?
C21 C22 C17 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C24 C23 P1 116.8(3) . . ?
C24 C23 C28 118.7(3) . . ?
C28 C23 P1 124.4(3) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(4) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 120.4(3) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 P1 122.4(3) . . ?
C30 C29 C34 119.4(3) . . ?
C34 C29 P1 118.1(3) . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.5(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.7(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 120.0(3) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
S1 C35 S2 118.81(19) . . ?
N1 C35 S1 121.5(2) . . ?
N1 C35 S2 119.7(3) . . ?
N1 C36 H36A 109.8 . . ?
N1 C36 H36B 109.8 . . ?
N1 C36 C37 109.3(3) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 C42 118.8(3) . . ?
C42 C37 C36 121.0(3) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.7(3) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 119.9(4) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 119.1(4) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.7(4) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 H42 119.6 . . ?
C41 C42 C37 120.8(4) . . ?
C41 C42 H42 119.6 . . ?
S4 Cu02 S3 75.11(3) . . ?
P3 Cu02 S3 108.46(3) . . ?
P3 Cu02 S4 118.22(4) . . ?
P4 Cu02 S3 123.43(3) . . ?
P4 Cu02 S4 117.45(4) . . ?
P4 Cu02 P3 110.42(3) . . ?
C43 Fe2 C44 41.14(12) . . ?
C43 Fe2 C45 68.73(13) . . ?
C43 Fe2 C46 68.87(13) . . ?
C43 Fe2 C48 113.52(12) . . ?
C43 Fe2 C49 142.52(13) . . ?
C43 Fe2 C50 176.69(14) . . ?
C43 Fe2 C51 137.78(15) . . ?
C43 Fe2 C52 111.96(14) . . ?
C44 Fe2 C45 40.36(14) . . ?
C44 Fe2 C46 68.06(15) . . ?
C44 Fe2 C48 143.78(14) . . ?
C44 Fe2 C50 135.56(14) . . ?
C44 Fe2 C51 110.92(14) . . ?
C44 Fe2 C52 114.20(14) . . ?
C45 Fe2 C51 112.25(15) . . ?
C46 Fe2 C45 40.23(15) . . ?
C46 Fe2 C51 140.37(15) . . ?
C47 Fe2 C43 41.19(13) . . ?
C47 Fe2 C44 68.98(14) . . ?
C47 Fe2 C45 68.73(14) . . ?
C47 Fe2 C46 41.12(13) . . ?
C47 Fe2 C48 110.17(13) . . ?
C47 Fe2 C49 111.81(14) . . ?
C47 Fe2 C50 140.53(16) . . ?
C47 Fe2 C51 178.47(15) . . ?
C47 Fe2 C52 138.02(14) . . ?
C48 Fe2 C45 175.52(15) . . ?
C48 Fe2 C46 136.21(14) . . ?
C48 Fe2 C50 69.13(14) . . ?
C48 Fe2 C51 68.95(13) . . ?
C49 Fe2 C44 174.93(14) . . ?
C49 Fe2 C45 134.81(15) . . ?
C49 Fe2 C46 109.02(15) . . ?
C49 Fe2 C48 41.12(14) . . ?
C49 Fe2 C50 40.79(14) . . ?
C49 Fe2 C51 68.43(15) . . ?
C49 Fe2 C52 68.82(15) . . ?
C50 Fe2 C45 108.78(14) . . ?
C50 Fe2 C46 110.79(16) . . ?
C50 Fe2 C51 40.58(17) . . ?
C52 Fe2 C45 142.24(15) . . ?
C52 Fe2 C46 177.48(14) . . ?
C52 Fe2 C48 41.29(13) . . ?
C52 Fe2 C50 68.53(16) . . ?
C52 Fe2 C51 40.52(15) . . ?
C77 S3 Cu02 82.34(12) . . ?
C77 S4 Cu02 83.95(12) . . ?
C43 P3 Cu02 115.46(10) . . ?
C43 P3 C53 103.20(15) . . ?
C43 P3 C59 102.72(15) . . ?
C53 P3 Cu02 112.03(11) . . ?
C59 P3 Cu02 117.54(11) . . ?
C59 P3 C53 104.25(15) . . ?
C48 P4 Cu02 116.08(10) . . ?
C48 P4 C65 102.17(16) . . ?
C48 P4 C71 101.37(15) . . ?
C65 P4 Cu02 118.13(12) . . ?
C65 P4 C71 101.91(14) . . ?
C71 P4 Cu02 114.75(11) . . ?
C77 N2 H2 117.4 . . ?
C77 N2 C78 125.2(3) . . ?
C78 N2 H2 117.4 . . ?
P3 C43 Fe2 121.87(15) . . ?
C44 C43 Fe2 69.65(17) . . ?
C44 C43 P3 129.9(3) . . ?
C47 C43 Fe2 69.29(17) . . ?
C47 C43 P3 122.5(2) . . ?
C47 C43 C44 107.4(3) . . ?
Fe2 C44 H44 126.2 . . ?
C43 C44 Fe2 69.21(17) . . ?
C43 C44 H44 125.7 . . ?
C45 C44 Fe2 70.47(19) . . ?
C45 C44 C43 108.5(3) . . ?
C45 C44 H44 125.7 . . ?
Fe2 C45 H45 126.7 . . ?
C44 C45 Fe2 69.17(18) . . ?
C44 C45 H45 125.8 . . ?
C44 C45 C46 108.3(3) . . ?
C46 C45 Fe2 69.88(19) . . ?
C46 C45 H45 125.8 . . ?
Fe2 C46 H46 127.2 . . ?
C45 C46 Fe2 69.9(2) . . ?
C45 C46 H46 125.9 . . ?
C45 C46 C47 108.1(3) . . ?
C47 C46 Fe2 68.48(19) . . ?
C47 C46 H46 125.9 . . ?
Fe2 C47 H47 125.5 . . ?
C43 C47 Fe2 69.52(18) . . ?
C43 C47 C46 107.7(3) . . ?
C43 C47 H47 126.2 . . ?
C46 C47 Fe2 70.40(19) . . ?
C46 C47 H47 126.2 . . ?
P4 C48 Fe2 124.61(15) . . ?
C49 C48 Fe2 69.05(18) . . ?
C49 C48 P4 128.8(3) . . ?
C49 C48 C52 106.5(3) . . ?
C52 C48 Fe2 69.14(18) . . ?
C52 C48 P4 124.6(3) . . ?
Fe2 C49 H49 126.1 . . ?
C48 C49 Fe2 69.84(18) . . ?
C48 C49 H49 125.6 . . ?
C50 C49 Fe2 70.02(19) . . ?
C50 C49 C48 108.8(3) . . ?
C50 C49 H49 125.6 . . ?
Fe2 C50 H50 126.2 . . ?
C49 C50 Fe2 69.19(18) . . ?
C49 C50 H50 126.0 . . ?
C49 C50 C51 108.0(3) . . ?
C51 C50 Fe2 70.23(19) . . ?
C51 C50 H50 126.0 . . ?
Fe2 C51 H51 127.4 . . ?
C50 C51 Fe2 69.2(2) . . ?
C50 C51 H51 126.0 . . ?
C52 C51 Fe2 68.99(19) . . ?
C52 C51 C50 108.0(3) . . ?
C52 C51 H51 126.0 . . ?
Fe2 C52 H52 125.9 . . ?
C48 C52 Fe2 69.57(19) . . ?
C48 C52 H52 125.7 . . ?
C51 C52 Fe2 70.5(2) . . ?
C51 C52 C48 108.7(3) . . ?
C51 C52 H52 125.7 . . ?
C54 C53 P3 118.1(3) . . ?
C54 C53 C58 119.1(3) . . ?
C58 C53 P3 122.8(3) . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.5(3) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.4(4) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.4(4) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.5(4) . . ?
C58 C57 H57 119.7 . . ?
C53 C58 H58 120.0 . . ?
C57 C58 C53 120.0(3) . . ?
C57 C58 H58 120.0 . . ?
C60 C59 P3 116.4(3) . . ?
C64 C59 P3 124.0(3) . . ?
C64 C59 C60 119.5(3) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.9(4) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.8(4) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.6(3) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.3(4) . . ?
C64 C63 H63 119.9 . . ?
C59 C64 C63 119.9(4) . . ?
C59 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C66 C65 P4 117.0(3) . . ?
C66 C65 C70 119.4(3) . . ?
C70 C65 P4 123.5(3) . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0(4) . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.8(4) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 119.4 . . ?
C67 C68 C69 121.1(4) . . ?
C69 C68 H68 119.4 . . ?
C68 C69 H69 120.2 . . ?
C68 C69 C70 119.6(4) . . ?
C70 C69 H69 120.2 . . ?
C65 C70 C69 120.1(4) . . ?
C65 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C72 C71 P4 119.3(2) . . ?
C76 C71 P4 121.4(2) . . ?
C76 C71 C72 119.3(3) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.3(3) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.1(3) . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 119.9 . . ?
C73 C74 C75 120.2(3) . . ?
C75 C74 H74 119.9 . . ?
C74 C75 H75 120.1 . . ?
C76 C75 C74 119.8(3) . . ?
C76 C75 H75 120.1 . . ?
C71 C76 H76 119.8 . . ?
C75 C76 C71 120.3(3) . . ?
C75 C76 H76 119.8 . . ?
S3 C77 S4 118.23(19) . . ?
N2 C77 S3 119.8(3) . . ?
N2 C77 S4 121.9(3) . . ?
N2 C78 H78A 108.9 . . ?
N2 C78 H78B 108.9 . . ?
N2 C78 C79 113.2(3) . . ?
H78A C78 H78B 107.8 . . ?
C79 C78 H78A 108.9 . . ?
C79 C78 H78B 108.9 . . ?
C80 C79 C78 109.7(8) . . ?
C84 C79 C78 128.4(10) . . ?
C84 C79 C80 121.6(10) . . ?
C85 C79 C78 129.2(9) . . ?
C85 C79 C89 113.3(12) . . ?
C89 C79 C78 116.6(10) . . ?
C79 C80 H80 121.6 . . ?
C81 C80 C79 116.7(9) . . ?
C81 C80 H80 121.6 . . ?
C80 C81 H81 121.6 . . ?
C82 C81 C80 116.8(11) . . ?
C82 C81 H81 121.6 . . ?
C81 C82 H82 118.3 . . ?
C83 C82 C81 123.4(12) . . ?
C83 C82 H82 118.3 . . ?
C82 C83 H83 119.6 . . ?
C82 C83 C84 120.8(14) . . ?
C84 C83 H83 119.6 . . ?
C79 C84 C83 120.3(16) . . ?
C79 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C79 C85 H85 116.8 . . ?
C79 C85 C86 126.4(13) . . ?
C86 C85 H85 116.8 . . ?
C85 C86 H86 121.3 . . ?
C85 C86 C87 117.5(17) . . ?
C87 C86 H86 121.3 . . ?
C86 C87 H87 120.2 . . ?
C88 C87 C86 119.6(17) . . ?
C88 C87 H87 120.2 . . ?
C87 C88 H88 118.8 . . ?
C87 C88 C89 122.4(16) . . ?
C89 C88 H88 118.8 . . ?
C79 C89 H89 119.8 . . ?
C88 C89 C79 120.5(17) . . ?
C88 C89 H89 119.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.4011(9) . ?
Cu1 S2 2.4113(9) . ?
Cu1 P1 2.2712(8) . ?
Cu1 P2 2.2360(8) . ?
Fe1 C1 2.035(3) . ?
Fe1 C2 2.066(3) . ?
Fe1 C3 2.061(3) . ?
Fe1 C4 2.054(4) . ?
Fe1 C5 2.030(3) . ?
Fe1 C6 2.050(3) . ?
Fe1 C7 2.034(3) . ?
Fe1 C8 2.056(3) . ?
Fe1 C9 2.057(3) . ?
Fe1 C10 2.049(3) . ?
S1 C35 1.705(3) . ?
S2 C35 1.718(3) . ?
P1 C1 1.804(3) . ?
P1 C23 1.832(3) . ?
P1 C29 1.840(3) . ?
P2 C6 1.814(3) . ?
P2 C11 1.832(3) . ?
P2 C17 1.831(3) . ?
N1 H1 0.8800 . ?
N1 C35 1.337(4) . ?
N1 C36 1.462(4) . ?
C1 C2 1.432(4) . ?
C1 C5 1.444(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.418(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.424(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.437(5) . ?
C6 C10 1.437(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.421(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.418(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.429(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(5) . ?
C11 C16 1.394(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(4) . ?
C17 C22 1.397(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(5) . ?
C23 C28 1.391(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.365(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(5) . ?
C29 C34 1.397(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.400(5) . ?
C34 H34 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.509(5) . ?
C37 C38 1.386(5) . ?
C37 C42 1.391(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.363(6) . ?
C42 H42 0.9500 . ?
Cu02 S3 2.4358(9) . ?
Cu02 S4 2.3805(9) . ?
Cu02 P3 2.2609(9) . ?
Cu02 P4 2.2438(9) . ?
Fe2 C43 2.033(3) . ?
Fe2 C44 2.039(3) . ?
Fe2 C45 2.056(3) . ?
Fe2 C46 2.056(3) . ?
Fe2 C47 2.030(3) . ?
Fe2 C48 2.045(3) . ?
Fe2 C49 2.034(3) . ?
Fe2 C50 2.045(3) . ?
Fe2 C51 2.059(3) . ?
Fe2 C52 2.039(3) . ?
S3 C77 1.708(3) . ?
S4 C77 1.713(3) . ?
P3 C43 1.806(3) . ?
P3 C53 1.836(3) . ?
P3 C59 1.834(3) . ?
P4 C48 1.811(3) . ?
P4 C65 1.831(3) . ?
P4 C71 1.835(3) . ?
N2 H2 0.8800 . ?
N2 C77 1.338(4) . ?
N2 C78 1.447(4) . ?
C43 C44 1.430(4) . ?
C43 C47 1.429(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.412(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.414(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.435(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.433(5) . ?
C48 C52 1.440(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.422(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.423(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.419(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(5) . ?
C53 C58 1.397(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.394(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.368(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.388(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.395(5) . ?
C59 C64 1.377(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.379(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.379(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.373(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.402(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(5) . ?
C65 C70 1.392(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.400(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.367(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.376(7) . ?
C69 H69 0.9500 . ?
C69 C70 1.395(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.400(4) . ?
C71 C76 1.395(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.390(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.385(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.393(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.392(5) . ?
C76 H76 0.9500 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.507(5) . ?
C79 C80 1.449(15) . ?
C79 C84 1.30(2) . ?
C79 C85 1.32(2) . ?
C79 C89 1.49(2) . ?
C80 H80 0.9500 . ?
C80 C81 1.423(19) . ?
C81 H81 0.9500 . ?
C81 C82 1.379(16) . ?
C82 H82 0.9500 . ?
C82 C83 1.32(2) . ?
C83 H83 0.9500 . ?
C83 C84 1.37(2) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C86 1.37(3) . ?
C86 H86 0.9500 . ?
C86 C87 1.44(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.30(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.37(3) . ?
C89 H89 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 S1 C35 S2 -7.79(17) . . . . ?
Cu1 S1 C35 N1 171.5(3) . . . . ?
Cu1 S2 C35 S1 7.77(17) . . . . ?
Cu1 S2 C35 N1 -171.5(3) . . . . ?
Cu1 P1 C1 Fe1 -46.3(2) . . . . ?
Cu1 P1 C1 C2 -138.5(3) . . . . ?
Cu1 P1 C1 C5 34.9(3) . . . . ?
Cu1 P1 C23 C24 -73.5(3) . . . . ?
Cu1 P1 C23 C28 102.7(3) . . . . ?
Cu1 P1 C29 C30 -137.7(3) . . . . ?
Cu1 P1 C29 C34 38.9(3) . . . . ?
Cu1 P2 C6 Fe1 -43.0(2) . . . . ?
Cu1 P2 C6 C7 -130.9(3) . . . . ?
Cu1 P2 C6 C10 41.3(3) . . . . ?
Cu1 P2 C11 C12 37.9(3) . . . . ?
Cu1 P2 C11 C16 -144.4(2) . . . . ?
Cu1 P2 C17 C18 13.1(3) . . . . ?
Cu1 P2 C17 C22 -168.6(2) . . . . ?
Fe1 C1 C2 C3 58.4(2) . . . . ?
Fe1 C1 C5 C4 -60.1(2) . . . . ?
Fe1 C2 C3 C4 59.1(2) . . . . ?
Fe1 C3 C4 C5 58.5(2) . . . . ?
Fe1 C4 C5 C1 59.4(2) . . . . ?
Fe1 C6 C7 C8 60.2(2) . . . . ?
Fe1 C6 C10 C9 -59.7(2) . . . . ?
Fe1 C7 C8 C9 59.1(2) . . . . ?
Fe1 C8 C9 C10 58.6(2) . . . . ?
Fe1 C9 C10 C6 59.4(2) . . . . ?
P1 C1 C2 Fe1 114.0(3) . . . . ?
P1 C1 C2 C3 172.4(3) . . . . ?
P1 C1 C5 Fe1 -114.0(2) . . . . ?
P1 C1 C5 C4 -174.1(2) . . . . ?
P1 C23 C24 C25 179.2(3) . . . . ?
P1 C23 C28 C27 -178.7(3) . . . . ?
P1 C29 C30 C31 175.0(3) . . . . ?
P1 C29 C34 C33 -176.2(3) . . . . ?
P2 C6 C7 Fe1 114.1(3) . . . . ?
P2 C6 C7 C8 174.3(2) . . . . ?
P2 C6 C10 Fe1 -115.1(2) . . . . ?
P2 C6 C10 C9 -174.8(2) . . . . ?
P2 C11 C12 C13 174.9(3) . . . . ?
P2 C11 C16 C15 -176.0(3) . . . . ?
P2 C17 C18 C19 175.9(2) . . . . ?
P2 C17 C22 C21 -176.0(3) . . . . ?
N1 C36 C37 C38 -92.7(4) . . . . ?
N1 C36 C37 C42 83.4(4) . . . . ?
C1 P1 C23 C24 160.0(3) . . . . ?
C1 P1 C23 C28 -23.7(3) . . . . ?
C1 P1 C29 C30 -15.6(3) . . . . ?
C1 P1 C29 C34 161.0(3) . . . . ?
C1 C2 C3 Fe1 -57.6(2) . . . . ?
C1 C2 C3 C4 1.5(4) . . . . ?
C2 C1 C5 Fe1 61.1(2) . . . . ?
C2 C1 C5 C4 1.0(3) . . . . ?
C2 C3 C4 Fe1 -59.3(2) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 Fe1 -59.5(2) . . . . ?
C3 C4 C5 C1 -0.1(4) . . . . ?
C5 C1 C2 Fe1 -60.0(2) . . . . ?
C5 C1 C2 C3 -1.5(4) . . . . ?
C6 P2 C11 C12 163.4(3) . . . . ?
C6 P2 C11 C16 -18.9(3) . . . . ?
C6 P2 C17 C18 -111.1(3) . . . . ?
C6 P2 C17 C22 67.3(3) . . . . ?
C6 C7 C8 Fe1 -59.9(2) . . . . ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C7 C6 C10 Fe1 58.7(2) . . . . ?
C7 C6 C10 C9 -1.0(3) . . . . ?
C7 C8 C9 Fe1 -58.5(2) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C8 C9 C10 Fe1 -58.9(2) . . . . ?
C8 C9 C10 C6 0.5(4) . . . . ?
C10 C6 C7 Fe1 -59.1(2) . . . . ?
C10 C6 C7 C8 1.1(4) . . . . ?
C11 P2 C6 Fe1 -170.66(18) . . . . ?
C11 P2 C6 C7 101.4(3) . . . . ?
C11 P2 C6 C10 -86.3(3) . . . . ?
C11 P2 C17 C18 141.1(3) . . . . ?
C11 P2 C17 C22 -40.6(3) . . . . ?
C11 C12 C13 C14 2.0(6) . . . . ?
C12 C11 C16 C15 1.7(5) . . . . ?
C12 C13 C14 C15 0.3(6) . . . . ?
C13 C14 C15 C16 -1.6(5) . . . . ?
C14 C15 C16 C11 0.6(5) . . . . ?
C16 C11 C12 C13 -2.9(5) . . . . ?
C17 P2 C6 Fe1 84.5(2) . . . . ?
C17 P2 C6 C7 -3.5(3) . . . . ?
C17 P2 C6 C10 168.8(2) . . . . ?
C17 P2 C11 C12 -91.1(3) . . . . ?
C17 P2 C11 C16 86.6(3) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C18 C17 C22 C21 2.3(5) . . . . ?
C18 C19 C20 C21 1.2(5) . . . . ?
C19 C20 C21 C22 -1.4(5) . . . . ?
C20 C21 C22 C17 -0.4(5) . . . . ?
C22 C17 C18 C19 -2.5(5) . . . . ?
C23 P1 C1 Fe1 82.1(2) . . . . ?
C23 P1 C1 C2 -10.2(3) . . . . ?
C23 P1 C1 C5 163.2(2) . . . . ?
C23 P1 C29 C30 95.4(3) . . . . ?
C23 P1 C29 C34 -88.0(3) . . . . ?
C23 C24 C25 C26 -0.8(6) . . . . ?
C24 C23 C28 C27 -2.5(5) . . . . ?
C24 C25 C26 C27 -1.3(6) . . . . ?
C25 C26 C27 C28 1.5(6) . . . . ?
C26 C27 C28 C23 0.4(6) . . . . ?
C28 C23 C24 C25 2.7(5) . . . . ?
C29 P1 C1 Fe1 -169.18(19) . . . . ?
C29 P1 C1 C2 98.6(3) . . . . ?
C29 P1 C1 C5 -88.0(3) . . . . ?
C29 P1 C23 C24 52.1(3) . . . . ?
C29 P1 C23 C28 -131.6(3) . . . . ?
C29 C30 C31 C32 0.8(6) . . . . ?
C30 C29 C34 C33 0.5(6) . . . . ?
C30 C31 C32 C33 1.2(7) . . . . ?
C31 C32 C33 C34 -2.2(7) . . . . ?
C32 C33 C34 C29 1.4(6) . . . . ?
C34 C29 C30 C31 -1.6(6) . . . . ?
C35 N1 C36 C37 -175.2(3) . . . . ?
C36 N1 C35 S1 -2.4(5) . . . . ?
C36 N1 C35 S2 176.9(3) . . . . ?
C36 C37 C38 C39 176.2(4) . . . . ?
C36 C37 C42 C41 -177.0(4) . . . . ?
C37 C38 C39 C40 1.0(6) . . . . ?
C38 C37 C42 C41 -0.9(6) . . . . ?
C38 C39 C40 C41 -1.1(7) . . . . ?
C39 C40 C41 C42 0.2(7) . . . . ?
C40 C41 C42 C37 0.8(6) . . . . ?
C42 C37 C38 C39 0.0(6) . . . . ?
Cu02 S3 C77 S4 -5.61(17) . . . . ?
Cu02 S3 C77 N2 173.4(3) . . . . ?
Cu02 S4 C77 S3 5.72(18) . . . . ?
Cu02 S4 C77 N2 -173.2(3) . . . . ?
Cu02 P3 C43 Fe2 44.1(2) . . . . ?
Cu02 P3 C43 C44 133.3(3) . . . . ?
Cu02 P3 C43 C47 -40.3(3) . . . . ?
Cu02 P3 C53 C54 -11.5(3) . . . . ?
Cu02 P3 C53 C58 168.7(2) . . . . ?
Cu02 P3 C59 C60 -40.0(3) . . . . ?
Cu02 P3 C59 C64 137.4(3) . . . . ?
Cu02 P4 C48 Fe2 33.6(2) . . . . ?
Cu02 P4 C48 C49 123.5(3) . . . . ?
Cu02 P4 C48 C52 -53.6(3) . . . . ?
Cu02 P4 C65 C66 -41.3(3) . . . . ?
Cu02 P4 C65 C70 140.2(3) . . . . ?
Cu02 P4 C71 C72 -21.2(3) . . . . ?
Cu02 P4 C71 C76 160.9(2) . . . . ?
Fe2 C43 C44 C45 -59.7(2) . . . . ?
Fe2 C43 C47 C46 60.4(2) . . . . ?
Fe2 C44 C45 C46 -59.1(2) . . . . ?
Fe2 C45 C46 C47 -57.9(2) . . . . ?
Fe2 C46 C47 C43 -59.8(2) . . . . ?
Fe2 C48 C49 C50 -59.4(2) . . . . ?
Fe2 C48 C52 C51 59.9(2) . . . . ?
Fe2 C49 C50 C51 -59.7(2) . . . . ?
Fe2 C50 C51 C52 -58.2(2) . . . . ?
Fe2 C51 C52 C48 -59.3(2) . . . . ?
P3 C43 C44 Fe2 -115.1(3) . . . . ?
P3 C43 C44 C45 -174.8(2) . . . . ?
P3 C43 C47 Fe2 115.4(2) . . . . ?
P3 C43 C47 C46 175.7(2) . . . . ?
P3 C53 C54 C55 -179.5(3) . . . . ?
P3 C53 C58 C57 -179.9(3) . . . . ?
P3 C59 C60 C61 179.2(3) . . . . ?
P3 C59 C64 C63 -178.3(3) . . . . ?
P4 C48 C49 Fe2 -118.2(3) . . . . ?
P4 C48 C49 C50 -177.6(2) . . . . ?
P4 C48 C52 Fe2 118.4(2) . . . . ?
P4 C48 C52 C51 178.2(2) . . . . ?
P4 C65 C66 C67 -177.6(3) . . . . ?
P4 C65 C70 C69 177.6(3) . . . . ?
P4 C71 C72 C73 -176.5(3) . . . . ?
P4 C71 C76 C75 176.6(3) . . . . ?
N2 C78 C79 C80 163.5(7) . . . . ?
N2 C78 C79 C84 -11.2(12) . . . . ?
N2 C78 C79 C85 161.5(12) . . . . ?
N2 C78 C79 C89 -29.9(11) . . . . ?
C43 P3 C53 C54 113.3(3) . . . . ?
C43 P3 C53 C58 -66.4(3) . . . . ?
C43 P3 C59 C60 -167.9(3) . . . . ?
C43 P3 C59 C64 9.5(4) . . . . ?
C43 C44 C45 Fe2 58.9(2) . . . . ?
C43 C44 C45 C46 -0.2(4) . . . . ?
C44 C43 C47 Fe2 -59.5(2) . . . . ?
C44 C43 C47 C46 0.9(3) . . . . ?
C44 C45 C46 Fe2 58.7(2) . . . . ?
C44 C45 C46 C47 0.7(4) . . . . ?
C45 C46 C47 Fe2 58.8(2) . . . . ?
C45 C46 C47 C43 -1.0(4) . . . . ?
C47 C43 C44 Fe2 59.3(2) . . . . ?
C47 C43 C44 C45 -0.4(4) . . . . ?
C48 P4 C65 C66 -170.0(3) . . . . ?
C48 P4 C65 C70 11.5(3) . . . . ?
C48 P4 C71 C72 104.7(3) . . . . ?
C48 P4 C71 C76 -73.1(3) . . . . ?
C48 C49 C50 Fe2 59.3(2) . . . . ?
C48 C49 C50 C51 -0.5(4) . . . . ?
C49 C48 C52 Fe2 -59.2(2) . . . . ?
C49 C48 C52 C51 0.7(4) . . . . ?
C49 C50 C51 Fe2 59.1(2) . . . . ?
C49 C50 C51 C52 0.9(4) . . . . ?
C50 C51 C52 Fe2 58.3(2) . . . . ?
C50 C51 C52 C48 -0.9(4) . . . . ?
C52 C48 C49 Fe2 59.3(2) . . . . ?
C52 C48 C49 C50 -0.1(4) . . . . ?
C53 P3 C43 Fe2 -78.5(2) . . . . ?
C53 P3 C43 C44 10.7(3) . . . . ?
C53 P3 C43 C47 -162.9(3) . . . . ?
C53 P3 C59 C60 84.7(3) . . . . ?
C53 P3 C59 C64 -97.9(3) . . . . ?
C53 C54 C55 C56 -0.2(6) . . . . ?
C54 C53 C58 C57 0.3(5) . . . . ?
C54 C55 C56 C57 -0.3(6) . . . . ?
C55 C56 C57 C58 0.8(6) . . . . ?
C56 C57 C58 C53 -0.8(6) . . . . ?
C58 C53 C54 C55 0.2(5) . . . . ?
C59 P3 C43 Fe2 173.33(18) . . . . ?
C59 P3 C43 C44 -97.5(3) . . . . ?
C59 P3 C43 C47 88.9(3) . . . . ?
C59 P3 C53 C54 -139.7(3) . . . . ?
C59 P3 C53 C58 40.6(3) . . . . ?
C59 C60 C61 C62 -0.6(7) . . . . ?
C60 C59 C64 C63 -1.0(6) . . . . ?
C60 C61 C62 C63 -1.3(7) . . . . ?
C61 C62 C63 C64 2.0(7) . . . . ?
C62 C63 C64 C59 -0.8(7) . . . . ?
C64 C59 C60 C61 1.7(6) . . . . ?
C65 P4 C48 Fe2 163.6(2) . . . . ?
C65 P4 C48 C49 -106.6(3) . . . . ?
C65 P4 C48 C52 76.4(3) . . . . ?
C65 P4 C71 C72 -150.1(3) . . . . ?
C65 P4 C71 C76 32.1(3) . . . . ?
C65 C66 C67 C68 -0.6(6) . . . . ?
C66 C65 C70 C69 -0.8(5) . . . . ?
C66 C67 C68 C69 0.1(7) . . . . ?
C67 C68 C69 C70 0.0(6) . . . . ?
C68 C69 C70 C65 0.4(6) . . . . ?
C70 C65 C66 C67 1.0(6) . . . . ?
C71 P4 C48 Fe2 -91.4(2) . . . . ?
C71 P4 C48 C49 -1.6(3) . . . . ?
C71 P4 C48 C52 -178.6(3) . . . . ?
C71 P4 C65 C66 85.4(3) . . . . ?
C71 P4 C65 C70 -93.1(3) . . . . ?
C71 C72 C73 C74 -0.5(5) . . . . ?
C72 C71 C76 C75 -1.3(5) . . . . ?
C72 C73 C74 C75 -0.5(5) . . . . ?
C73 C74 C75 C76 0.6(5) . . . . ?
C74 C75 C76 C71 0.3(5) . . . . ?
C76 C71 C72 C73 1.4(5) . . . . ?
C77 N2 C78 C79 142.3(4) . . . . ?
C78 N2 C77 S3 176.7(3) . . . . ?
C78 N2 C77 S4 -4.4(5) . . . . ?
C78 C79 C80 C81 177.4(9) . . . . ?
C78 C79 C84 C83 177.9(10) . . . . ?
C78 C79 C85 C86 175.5(15) . . . . ?
C78 C79 C89 C88 -175.5(14) . . . . ?
C79 C80 C81 C82 6.0(19) . . . . ?
C79 C85 C86 C87 -5(3) . . . . ?
C80 C79 C84 C83 3.8(19) . . . . ?
C80 C81 C82 C83 -1(2) . . . . ?
C81 C82 C83 C84 -3(2) . . . . ?
C82 C83 C84 C79 1(2) . . . . ?
C84 C79 C80 C81 -7.5(18) . . . . ?
C85 C79 C89 C88 -5(2) . . . . ?
C85 C86 C87 C88 0(3) . . . . ?
C86 C87 C88 C89 1(3) . . . . ?
C87 C88 C89 C79 2(3) . . . . ?
C89 C79 C85 C86 7(3) . . . . ?
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
1.3893 -4.3676 11.3245 -0.2229 -0.9297 0.2931
7.7424 -0.0073 -0.0096 -0.1147 -0.4767 -0.8716
-7.7386 0.0616 -0.1313 0.1171 0.4870 0.8655
0.4786 4.4671 -11.5893 0.2000 0.8343 -0.5138
4.9216 3.5432 -9.2090 0.0915 0.3829 -0.9192
-5.9091 -6.2219 3.1926 -0.4381 0.1054 0.8927
-7.7580 0.5025 0.1974 0.1648 0.4661 0.8693
1.0886 5.2315 -11.1225 0.2712 0.7659 -0.5830
0.0257 -5.3293 11.1477 -0.2963 -0.8368 0.4604
1.7247 -6.6273 -8.5949 -0.8037 0.4924 -0.3341
-5.9204 -6.3634 0.4271 -0.5017 0.3071 0.8087
6.5477 0.3112 -7.1904 -0.1985 0.1218 -0.9725
5.9006 6.3911 -0.3767 0.5055 -0.3094 -0.8054
-2.0725 6.3735 8.7399 0.7877 -0.4826 0.3830
2.7233 -9.9699 1.0082 -0.9562 -0.2834 -0.0726
4.2703 -8.9608 -0.4282 -0.9106 -0.2698 -0.3130
-2.0536 10.2081 -1.5702 0.9585 0.2841 -0.0255
-5.4074 7.6471 1.6562 0.8266 0.2449 0.5067
7.4099 -3.5111 -1.1039 -0.4582 -0.3912 -0.7981
4.2949 -8.2334 4.6749 -0.7496 -0.6403 -0.1677
-6.6749 5.6700 -1.1554 0.6085 0.5197 0.5997
-2.5694 -7.7415 8.0646 -0.5406 -0.4622 0.7030
1.5252 -0.1742 11.8824 0.1784 -0.9611 0.2108
0.4575 -3.4275 -11.2138 -0.5329 0.7750 -0.3397
