#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/39/2203946.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2203946
loop_
_publ_author_name
'Li, Dan'
'Luo, Ya-Fang'
'Wu, Tao'
'Ng, Seik Weng'
_publ_section_title
;Di-μ-thiocyanato-bis{[1,1'-bis(diphenylphosphino)ferrocene-κ²P,P']copper(I)}
 dichloromethane disolvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m927
_journal_page_last               m929
_journal_paper_doi               10.1107/S1600536804013637
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu(C~34~H~28~P~2~)(SCN)]~2~.2CH~2~Cl~2~'
_chemical_formula_moiety         'C70 H56 Cu2 Fe2 N2 P4 S2, 2(C H2 Cl2)'
_chemical_formula_sum            'C72 H60 Cl4 Cu2 Fe2 N2 P4 S2'
_chemical_formula_weight         1521.80
_chemical_name_systematic
;
 Bis[1,1'-bis(diphenylphosphino)ferrocenethiocyanatocopper(I)]
 dichloromethane disolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 114.4290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.253(2)
_cell_length_b                   16.6620(10)
_cell_length_c                   17.1790(10)
_cell_measurement_reflns_used    3724
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.4
_cell_volume                     7102.4(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.053
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20031
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      1.460
_exptl_crystal_density_method    'Flotation in CH~3~OH/CCl~4~'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.10
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7360
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0898P)²+19.2860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.158
_refine_ls_wR_factor_ref         0.166
_reflns_number_gt                6058
_reflns_number_total             7360
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su6112.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7102.6(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2203946
_cod_database_fobs_code          2203946
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.70762(2) 0.32251(3) 0.59026(3) 0.0173(2) Uani d . 1 . . Cu
Fe1 0.56436(2) 0.37527(3) 0.59348(3) 0.0192(2) Uani d . 1 . . Fe
Cl1 -0.0260(4) 0.3256(5) 0.1767(6) 0.144(2) Uani d PDU 0.50 A -1 Cl
Cl2 0.0354(4) 0.3560(5) 0.3656(6) 0.144(2) Uani d PDU 0.50 A -1 Cl
Cl3 0.0516(6) 0.4211(9) -0.1200(8) 0.289(5) Uani d PDU 0.50 B -2 Cl
Cl4 0.0195(6) 0.3845(9) -0.2994(8) 0.289(5) Uani d PDU 0.50 B -2 Cl
S1 0.79461(4) 0.36866(6) 0.60923(7) 0.0231(2) Uani d . 1 . . S
P1 0.69552(4) 0.32217(6) 0.71195(6) 0.0158(2) Uani d . 1 . . P
P2 0.64191(4) 0.39349(6) 0.48389(6) 0.0164(2) Uani d . 1 . . P
N1 0.80080(10) 0.2816(2) 0.4734(2) 0.0214(7) Uani d . 1 . . N
C1 0.7474(2) 0.3727(2) 0.8039(2) 0.0210(10) Uani d . 1 . . C
C2 0.7367(2) 0.4267(3) 0.8574(3) 0.0270(10) Uani d . 1 . . C
C3 0.7791(2) 0.4615(3) 0.9262(3) 0.0350(10) Uani d . 1 . . C
C4 0.8316(2) 0.4431(3) 0.9417(3) 0.0370(10) Uani d . 1 . . C
C5 0.8427(2) 0.3899(3) 0.8897(3) 0.0340(10) Uani d . 1 . . C
C6 0.8012(2) 0.3552(3) 0.8204(3) 0.0260(10) Uani d . 1 . . C
C7 0.6898(2) 0.2252(2) 0.7579(3) 0.0200(10) Uani d . 1 . . C
C8 0.6877(2) 0.2220(3) 0.8375(3) 0.0280(10) Uani d . 1 . . C
C9 0.6793(2) 0.1496(3) 0.8694(3) 0.0370(10) Uani d . 1 . . C
C10 0.6741(2) 0.0797(3) 0.8232(4) 0.0400(10) Uani d . 1 . . C
C11 0.6777(2) 0.0825(3) 0.7465(4) 0.0400(10) Uani d . 1 . . C
C12 0.6850(2) 0.1554(2) 0.7124(3) 0.0270(10) Uani d . 1 . . C
C13 0.6332(2) 0.3677(2) 0.7042(2) 0.0200(10) Uani d . 1 . . C
C14 0.6186(2) 0.4504(2) 0.6822(2) 0.0260(10) Uani d . 1 . . C
C15 0.5667(2) 0.4629(3) 0.6803(3) 0.0350(10) Uani d . 1 . . C
C16 0.5481(2) 0.3887(4) 0.6978(3) 0.0380(10) Uani d . 1 . . C
C17 0.5891(2) 0.3301(3) 0.7137(3) 0.0260(10) Uani d . 1 . . C
C18 0.5324(2) 0.4194(2) 0.4719(2) 0.0210(10) Uani d . 1 . . C
C19 0.4933(2) 0.3728(3) 0.4858(3) 0.0260(10) Uani d . 1 . . C
C20 0.5136(2) 0.2936(3) 0.5074(3) 0.0270(10) Uani d . 1 . . C
C21 0.5660(2) 0.2915(2) 0.5079(2) 0.0220(10) Uani d . 1 . . C
C25 0.5760(2) 0.3202(3) 0.2321(3) 0.0370(10) Uani d . 1 . . C
C26 0.6201(2) 0.3238(3) 0.2116(3) 0.0270(10) Uani d . 1 . . C
C27 0.6691(2) 0.3488(3) 0.2721(3) 0.0270(10) Uani d . 1 . . C
C28 0.6747(2) 0.3709(2) 0.3532(3) 0.0220(10) Uani d . 1 . . C
C29 0.6437(2) 0.5033(2) 0.4853(2) 0.0190(10) Uani d . 1 . . C
C30 0.6096(2) 0.5506(2) 0.4181(3) 0.0210(10) Uani d . 1 . . C
C31 0.6118(2) 0.6339(2) 0.4252(3) 0.0260(10) Uani d . 1 . . C
C32 0.6481(2) 0.6699(2) 0.4987(3) 0.0270(10) Uani d . 1 . . C
C33 0.6831(2) 0.6239(3) 0.5655(3) 0.0270(10) Uani d . 1 . . C
C34 0.6813(2) 0.5407(2) 0.5585(3) 0.0240(10) Uani d . 1 . . C
C35 0.7986(2) 0.3176(2) 0.5293(3) 0.0180(10) Uani d . 1 . . C
C36 -0.0190(10) 0.3880(10) 0.2670(10) 0.21(2) Uani d PDU 0.50 A -1 C
C37 0.0600(10) 0.352(2) -0.1930(10) 0.23(2) Uani d PDU 0.50 B -2 C
H2 0.7006 0.4395 0.8468 0.032 Uiso calc R 1 . . H
H3 0.7717 0.4980 0.9625 0.042 Uiso calc R 1 . . H
H4 0.8604 0.4673 0.9886 0.044 Uiso calc R 1 . . H
H5 0.8790 0.3769 0.9015 0.041 Uiso calc R 1 . . H
H6 0.8091 0.3195 0.7840 0.031 Uiso calc R 1 . . H
H8 0.6920 0.2697 0.8700 0.034 Uiso calc R 1 . . H
H9 0.6771 0.1479 0.9231 0.044 Uiso calc R 1 . . H
H10 0.6680 0.0301 0.8449 0.048 Uiso calc R 1 . . H
H11 0.6753 0.0341 0.7158 0.047 Uiso calc R 1 . . H
H12 0.6866 0.1568 0.6582 0.032 Uiso calc R 1 . . H
H14 0.6412 0.4919 0.6704 0.031 Uiso calc R 1 . . H
H15 0.5462 0.5146 0.6664 0.042 Uiso calc R 1 . . H
H16 0.5124 0.3793 0.6998 0.046 Uiso calc R 1 . . H
H17 0.5872 0.2725 0.7289 0.031 Uiso calc R 1 . . H
H18 0.5289 0.4775 0.4557 0.025 Uiso calc R 1 . . H
H19 0.4576 0.3925 0.4816 0.031 Uiso calc R 1 . . H
H20 0.4948 0.2479 0.5213 0.033 Uiso calc R 1 . . H
H21 0.5903 0.2436 0.5215 0.026 Uiso calc R 1 . . H
C22 0.57786(16) 0.3696(2) 0.4859(2) 0.0186(8) Uani d . 1 . . C
C23 0.63042(16) 0.3680(2) 0.3744(2) 0.0176(8) Uani d . 1 . . C
C24 0.58139(18) 0.3428(3) 0.3131(3) 0.0319(10) Uani d . 1 . . C
H24 0.5509 0.3410 0.3266 0.038 Uiso calc R 1 . . H
H25 0.5421 0.3023 0.1909 0.044 Uiso calc R 1 . . H
H26 0.6164 0.3091 0.1560 0.032 Uiso calc R 1 . . H
H27 0.6994 0.3509 0.2582 0.032 Uiso calc R 1 . . H
H28 0.7087 0.3882 0.3945 0.026 Uiso calc R 1 . . H
H30 0.5847 0.5261 0.3671 0.025 Uiso calc R 1 . . H
H31 0.5881 0.6660 0.3794 0.031 Uiso calc R 1 . . H
H32 0.6490 0.7268 0.5034 0.033 Uiso calc R 1 . . H
H33 0.7083 0.6489 0.6159 0.033 Uiso calc R 1 . . H
H34 0.7058 0.5090 0.6039 0.029 Uiso calc R 1 . . H
H36a -0.0129 0.4441 0.2549 0.247 Uiso calc PR 0.50 A -1 H
H36b -0.0534 0.3863 0.2743 0.247 Uiso calc PR 0.50 A -1 H
H37a 0.0480 0.2976 -0.1834 0.279 Uiso calc PR 0.50 B -2 H
H37b 0.0980 0.3489 -0.1829 0.279 Uiso calc PR 0.50 B -2 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu1 P1 7_656 . 118.40(10) yes
N1 Cu1 P2 7_656 . 97.80(10) yes
N1 Cu1 S1 7_656 . 103.60(10) yes
P1 Cu1 P2 . . 112.13(4) yes
P1 Cu1 S1 . . 113.21(4) yes
P2 Cu1 S1 . . 110.37(4) yes
C13 Fe1 C14 . . 41.1(2) yes
C13 Fe1 C15 . . 68.3(2) yes
C13 Fe1 C16 . . 68.8(2) yes
C13 Fe1 C17 . . 40.9(2) yes
C13 Fe1 C18 . . 144.3(2) yes
C13 Fe1 C19 . . 174.6(2) yes
C13 Fe1 C21 . . 110.0(2) yes
C13 Fe1 C22 . . 113.6(2) yes
C14 Fe1 C15 . . 40.2(2) yes
C14 Fe1 C16 . . 68.3(2) yes
C14 Fe1 C17 . . 68.8(2) yes
C14 Fe1 C18 . . 114.3(2) yes
C14 Fe1 C19 . . 143.4(2) yes
C13 Fe1 C20 . . 135.2(2) yes
C14 Fe1 C20 . . 176.2(2) yes
C14 Fe1 C21 . . 136.8(2) yes
C14 Fe1 C22 . . 111.0(2) yes
C15 Fe1 C16 . . 40.4(2) yes
C15 Fe1 C17 . . 68.3(2) yes
C15 Fe1 C18 . . 110.9(2) yes
C15 Fe1 C19 . . 113.6(2) yes
C15 Fe1 C20 . . 142.5(2) yes
C15 Fe1 C21 . . 176.7(2) yes
C15 Fe1 C22 . . 136.5(2) yes
C16 Fe1 C17 . . 41.0(2) yes
C16 Fe1 C18 . . 135.1(2) yes
C16 Fe1 C19 . . 109.2(2) yes
C16 Fe1 C20 . . 112.2(2) yes
C16 Fe1 C21 . . 142.1(2) yes
C16 Fe1 C22 . . 175.8(2) yes
C17 Fe1 C18 . . 174.6(2) yes
C17 Fe1 C19 . . 134.5(2) yes
C17 Fe1 C20 . . 109.0(2) yes
C17 Fe1 C21 . . 112.4(2) yes
C17 Fe1 C22 . . 143.0(2) yes
C18 Fe1 C20 . . 68.2(2) yes
C18 Fe1 C21 . . 68.7(2) yes
C18 Fe1 C22 . . 41.1(2) yes
C18 Fe1 C19 . . 40.5(2) yes
C19 Fe1 C20 . . 40.3(2) yes
C19 Fe1 C21 . . 68.3(2) yes
C19 Fe1 C22 . . 68.7(2) yes
C20 Fe1 C21 . . 40.6(2) yes
C20 Fe1 C22 . . 68.8(2) yes
C21 Fe1 C22 . . 41.1(2) yes
C35 S1 Cu1 . . 97.10(10) no
C13 P1 C1 . . 103.6(2) no
C13 P1 C7 . . 99.1(2) no
C1 P1 C7 . . 101.9(2) no
C13 P1 Cu1 . . 115.10(10) no
C1 P1 Cu1 . . 116.30(10) no
C7 P1 Cu1 . . 118.30(10) no
C22 P2 C23 . . 102.3(2) no
C22 P2 C29 . . 104.0(2) no
C23 P2 C29 . . 103.8(2) no
C22 P2 Cu1 . . 108.30(10) no
C23 P2 Cu1 . . 116.50(10) no
C29 P2 Cu1 . . 119.90(10) no
C35 N1 Cu1 . 7_656 150.0(3) no
C2 C1 C6 . . 119.0(4) no
C2 C1 P1 . . 124.5(3) no
C6 C1 P1 . . 116.5(3) no
C3 C2 C1 . . 120.1(4) no
C4 C3 C2 . . 120.2(4) no
C3 C4 C5 . . 120.4(4) no
C4 C5 C6 . . 120.5(5) no
C5 C6 C1 . . 119.9(4) no
C12 C7 C8 . . 119.4(4) no
C12 C7 P1 . . 120.3(3) no
C8 C7 P1 . . 120.1(3) no
C9 C8 C7 . . 120.2(4) no
C8 C9 C10 . . 120.2(4) no
C11 C10 C9 . . 119.7(4) no
C10 C11 C12 . . 120.9(5) no
C7 C12 C11 . . 119.5(4) no
C17 C13 C14 . . 107.2(4) no
C17 C13 P1 . . 128.0(3) no
C14 C13 P1 . . 124.6(3) no
C17 C13 Fe1 . . 69.0(2) no
C14 C13 Fe1 . . 69.5(2) no
P1 C13 Fe1 . . 124.3(2) no
C15 C14 C13 . . 108.2(4) no
C15 C14 Fe1 . . 70.6(3) no
C13 C14 Fe1 . . 69.4(2) no
C14 C15 C16 . . 108.0(4) no
C14 C15 Fe1 . . 69.2(2) no
C16 C15 Fe1 . . 68.3(3) no
C15 C16 C17 . . 108.6(4) no
C15 C16 Fe1 . . 71.3(2) no
C17 C16 Fe1 . . 69.7(2) no
C16 C17 C13 . . 108.0(4) no
C16 C17 Fe1 . . 69.3(2) no
C13 C17 Fe1 . . 70.2(2) no
C19 C18 C22 . . 108.3(4) no
C19 C18 Fe1 . . 70.2(2) no
C22 C18 Fe1 . . 69.1(2) no
C18 C19 C20 . . 108.4(4) no
C18 C19 Fe1 . . 69.2(2) no
C20 C19 Fe1 . . 70.3(2) no
C19 C20 C21 . . 107.8(4) no
C19 C20 Fe1 . . 69.4(3) no
C21 C20 Fe1 . . 68.8(2) no
C20 C21 C22 . . 108.1(4) no
C20 C21 Fe1 . . 70.6(2) no
C22 C21 Fe1 . . 69.0(2) no
C18 C22 C21 . . 107.4(4) no
C18 C22 P2 . . 130.4(3) no
C21 C22 P2 . . 122.2(3) no
C18 C22 Fe1 . . 69.8(2) no
C21 C22 Fe1 . . 69.9(2) no
P2 C22 Fe1 . . 123.2(2) no
C24 C23 C28 . . 118.7(4) no
C24 C23 P2 . . 123.7(3) no
C28 C23 P2 . . 117.5(3) no
C23 C24 C25 . . 120.9(4) no
C26 C25 C24 . . 119.9(4) no
C27 C26 C25 . . 119.6(4) no
C26 C27 C28 . . 120.6(4) no
C27 C28 C23 . . 120.2(4) no
C30 C29 C34 . . 118.9(4) no
C30 C29 P2 . . 123.4(3) no
C34 C29 P2 . . 117.6(3) no
C29 C30 C31 . . 120.2(4) no
C32 C31 C30 . . 120.2(4) no
C31 C32 C33 . . 120.4(4) no
C32 C33 C34 . . 119.5(4) no
C33 C34 C29 . . 120.6(4) no
N1 C35 S1 . . 179.2(4) no
Cl2 C36 Cl1 . . 113.0(10) no
Cl3 C37 Cl4 . . 109.0(10) no
C3 C2 H2 . . 120.0 no
C1 C2 H2 . . 120.0 no
C4 C3 H3 . . 119.9 no
C2 C3 H3 . . 119.9 no
C3 C4 H4 . . 119.8 no
C5 C4 H4 . . 119.8 no
C4 C5 H5 . . 119.8 no
C6 C5 H5 . . 119.8 no
C5 C6 H6 . . 120.0 no
C1 C6 H6 . . 120.0 no
C9 C8 H8 . . 119.9 no
C7 C8 H8 . . 119.9 no
C8 C9 H9 . . 119.9 no
C10 C9 H9 . . 119.9 no
C11 C10 H10 . . 120.2 no
C9 C10 H10 . . 120.2 no
C10 C11 H11 . . 119.5 no
C12 C11 H11 . . 119.5 no
C7 C12 H12 . . 120.3 no
C11 C12 H12 . . 120.3 no
C15 C14 H14 . . 125.9 no
C13 C14 H14 . . 125.9 no
Fe1 C14 H14 . . 125.9 no
C14 C15 H15 . . 126.0 no
C16 C15 H15 . . 126.0 no
Fe1 C15 H15 . . 126.0 no
C15 C16 H16 . . 125.7 no
C17 C16 H16 . . 125.7 no
Fe1 C16 H16 . . 125.7 no
C16 C17 H17 . . 126.0 no
C13 C17 H17 . . 126.0 no
Fe1 C17 H17 . . 126.0 no
C19 C18 H18 . . 125.9 no
C22 C18 H18 . . 125.9 no
Fe1 C18 H18 . . 125.9 no
C18 C19 H19 . . 125.8 no
C20 C19 H19 . . 125.8 no
Fe1 C19 H19 . . 125.8 no
C19 C20 H20 . . 126.1 no
C21 C20 H20 . . 126.1 no
Fe1 C20 H20 . . 126.1 no
C20 C21 H21 . . 125.9 no
C22 C21 H21 . . 125.9 no
Fe1 C21 H21 . . 125.9 no
C23 C24 H24 . . 119.5 no
C25 C24 H24 . . 119.5 no
C26 C25 H25 . . 120.0 no
C24 C25 H25 . . 120.0 no
C27 C26 H26 . . 120.2 no
C25 C26 H26 . . 120.2 no
C26 C27 H27 . . 119.7 no
C28 C27 H27 . . 119.7 no
C27 C28 H28 . . 119.9 no
C23 C28 H28 . . 119.9 no
C29 C30 H30 . . 119.9 no
C31 C30 H30 . . 119.9 no
C32 C31 H31 . . 119.9 no
C30 C31 H31 . . 119.9 no
C31 C32 H32 . . 119.8 no
C33 C32 H32 . . 119.8 no
C32 C33 H33 . . 120.2 no
C34 C33 H33 . . 120.2 no
C33 C34 H34 . . 119.7 no
C29 C34 H34 . . 119.7 no
Cl2 C36 H36a . . 109.0 no
Cl1 C36 H36a . . 109.0 no
Cl2 C36 H36b . . 109.0 no
Cl1 C36 H36b . . 109.0 no
H36a C36 H36b . . 107.8 no
Cl3 C37 H37a . . 109.9 no
Cl4 C37 H37a . . 109.9 no
Cl3 C37 H37b . . 109.9 no
Cl4 C37 H37b . . 109.9 no
H37a C37 H37b . . 108.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 7_656 2.013(3) yes
Cu1 P1 . 2.2470(10) yes
Cu1 P2 . 2.2890(10) yes
Cu1 S1 . 2.3830(10) yes
Fe1 C13 . 2.050(4) yes
Fe1 C14 . 2.052(4) yes
Fe1 C15 . 2.070(4) yes
Fe1 C16 . 2.029(4) yes
Fe1 C17 . 2.034(4) yes
Fe1 C18 . 2.039(4) yes
Fe1 C19 . 2.053(4) yes
Fe1 C20 . 2.064(4) yes
Fe1 C21 . 2.041(4) yes
Fe1 C22 . 2.030(4) yes
S1 C35 . 1.657(4) no
P1 C13 . 1.814(4) no
P1 C1 . 1.832(4) no
P1 C7 . 1.832(4) no
P2 C22 . 1.805(4) no
P2 C23 . 1.825(4) no
P2 C29 . 1.830(4) no
N1 C35 . 1.153(5) no
C1 C2 . 1.399(6) no
C1 C6 . 1.406(6) no
C2 C3 . 1.391(6) no
C3 C4 . 1.379(7) no
C4 C5 . 1.379(7) no
C5 C6 . 1.384(6) no
C7 C12 . 1.377(6) no
C7 C8 . 1.393(6) no
C8 C9 . 1.382(6) no
C9 C10 . 1.382(7) no
C10 C11 . 1.363(7) no
C11 C12 . 1.399(6) no
C13 C17 . 1.426(6) no
C13 C14 . 1.441(5) no
C14 C15 . 1.416(7) no
C15 C16 . 1.416(8) no
C16 C17 . 1.423(6) no
C18 C19 . 1.417(6) no
C18 C22 . 1.427(5) no
C19 C20 . 1.419(6) no
C20 C21 . 1.426(6) no
C21 C22 . 1.430(6) no
C23 C24 . 1.380(6) no
C23 C28 . 1.397(5) no
C24 C25 . 1.390(6) no
C25 C26 . 1.386(6) no
C26 C27 . 1.374(6) no
C27 C28 . 1.388(6) no
C29 C30 . 1.391(5) no
C29 C34 . 1.397(6) no
C30 C31 . 1.392(6) no
C31 C32 . 1.378(6) no
C32 C33 . 1.383(6) no
C33 C34 . 1.391(6) no
Cl1 C36 . 1.810(10) no
Cl2 C36 . 1.810(10) no
Cl3 C37 . 1.780(10) no
Cl4 C37 . 1.790(10) no
C3 H3 . 0.95 no
C2 H2 . 0.95 no
C4 H4 . 0.95 no
C5 H5 . 0.95 no
C6 H6 . 0.95 no
C8 H8 . 0.95 no
C9 H9 . 0.95 no
C10 H10 . 0.95 no
C11 H11 . 0.95 no
C12 H12 . 0.95 no
C14 H14 . 1.00 no
C15 H15 . 1.00 no
C16 H16 . 1.00 no
C17 H17 . 1.00 no
C18 H18 . 1.00 no
C19 H19 . 1.00 no
C20 H20 . 1.00 no
C21 H21 . 1.00 no
C24 H24 . 0.95 no
C25 H25 . 0.95 no
C26 H26 . 0.95 no
C27 H27 . 0.95 no
C28 H28 . 0.95 no
C30 H30 . 0.95 no
C31 H31 . 0.95 no
C32 H32 . 0.95 no
C33 H33 . 0.95 no
C34 H34 . 0.95 no
C36 H36a . 0.99 no
C36 H36b . 0.99 no
C37 H37a . 0.99 no
C37 H37b . 0.99 no
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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
N1 Cu1 S1 C35 7_656 22.6(2) no
P1 Cu1 S1 C35 . 152.10(10) no
P2 Cu1 S1 C35 . -81.30(10) no
N1 Cu1 P1 C13 7_656 -106.5(2) no
P2 Cu1 P1 C13 . 6.2(2) no
S1 Cu1 P1 C13 . 131.9(2) no
N1 Cu1 P1 C1 7_656 132.0(2) no
P2 Cu1 P1 C1 . -115.2(2) no
S1 Cu1 P1 C1 . 10.5(2) no
N1 Cu1 P1 C7 7_656 10.2(2) no
P2 Cu1 P1 C7 . 122.9(2) no
S1 Cu1 P1 C7 . -111.4(2) no
N1 Cu1 P2 C22 7_656 82.9(2) no
P1 Cu1 P2 C22 . -42.10(10) no
S1 Cu1 P2 C22 . -169.30(10) no
N1 Cu1 P2 C23 7_656 -31.7(2) no
P1 Cu1 P2 C23 . -156.80(10) no
S1 Cu1 P2 C23 . 76.0(2) no
N1 Cu1 P2 C29 7_656 -158.2(2) no
P1 Cu1 P2 C29 . 76.8(2) no
S1 Cu1 P2 C29 . -50.5(2) no
C13 P1 C1 C2 . 6.2(4) no
C7 P1 C1 C2 . -96.3(4) no
Cu1 P1 C1 C2 . 133.5(3) no
C13 P1 C1 C6 . -173.8(3) no
C7 P1 C1 C6 . 83.7(3) no
Cu1 P1 C1 C6 . -46.4(3) no
C6 C1 C2 C3 . -0.6(6) no
P1 C1 C2 C3 . 179.5(3) no
C1 C2 C3 C4 . 0.1(7) no
C2 C3 C4 C5 . -0.3(7) no
C3 C4 C5 C6 . 1.0(7) no
C4 C5 C6 C1 . -1.5(7) no
C2 C1 C6 C5 . 1.2(6) no
P1 C1 C6 C5 . -178.8(3) no
C13 P1 C7 C12 . 115.4(3) no
C1 P1 C7 C12 . -138.5(3) no
Cu1 P1 C7 C12 . -9.6(4) no
C13 P1 C7 C8 . -61.4(4) no
C1 P1 C7 C8 . 44.7(4) no
Cu1 P1 C7 C8 . 173.6(3) no
C12 C7 C8 C9 . -1.8(7) no
P1 C7 C8 C9 . 175.1(4) no
C7 C8 C9 C10 . 1.3(7) no
C8 C9 C10 C11 . 0.6(8) no
C9 C10 C11 C12 . -2.0(8) no
C8 C7 C12 C11 . 0.4(6) no
P1 C7 C12 C11 . -176.5(4) no
C10 C11 C12 C7 . 1.5(7) no
C1 P1 C13 C17 . -116.8(4) no
C7 P1 C13 C17 . -12.1(4) no
Cu1 P1 C13 C17 . 115.1(3) no
C1 P1 C13 C14 . 66.7(4) no
C7 P1 C13 C14 . 171.4(3) no
Cu1 P1 C13 C14 . -61.4(4) no
C1 P1 C13 Fe1 . 154.2(2) no
C7 P1 C13 Fe1 . -101.1(3) no
Cu1 P1 C13 Fe1 . 26.1(3) no
C16 Fe1 C13 C17 . 37.9(3) no
C22 Fe1 C13 C17 . -145.8(2) no
C18 Fe1 C13 C17 . 177.5(3) no
C21 Fe1 C13 C17 . -101.5(3) no
C14 Fe1 C13 C17 . 118.9(3) no
C20 Fe1 C13 C17 . -62.7(3) no
C15 Fe1 C13 C17 . 81.5(3) no
C16 Fe1 C13 C14 . -80.9(3) no
C22 Fe1 C13 C14 . 95.4(3) no
C17 Fe1 C13 C14 . -118.9(3) no
C18 Fe1 C13 C14 . 58.6(4) no
C21 Fe1 C13 C14 . 139.7(2) no
C20 Fe1 C13 C14 . 178.4(3) no
C15 Fe1 C13 C14 . -37.4(3) no
C16 Fe1 C13 P1 . 160.4(3) no
C22 Fe1 C13 P1 . -23.3(3) no
C17 Fe1 C13 P1 . 122.5(4) no
C18 Fe1 C13 P1 . -60.0(4) no
C21 Fe1 C13 P1 . 21.0(3) no
C14 Fe1 C13 P1 . -118.7(4) no
C20 Fe1 C13 P1 . 59.8(4) no
C15 Fe1 C13 P1 . -156.0(3) no
C17 C13 C14 C15 . 1.3(5) no
P1 C13 C14 C15 . 178.4(3) no
Fe1 C13 C14 C15 . 60.2(3) no
C17 C13 C14 Fe1 . -58.9(3) no
P1 C13 C14 Fe1 . 118.2(3) no
C16 Fe1 C14 C15 . -36.9(3) no
C22 Fe1 C14 C15 . 138.6(3) no
C17 Fe1 C14 C15 . -81.1(3) no
C18 Fe1 C14 C15 . 94.1(3) no
C21 Fe1 C14 C15 . 178.2(3) no
C13 Fe1 C14 C15 . -119.1(4) no
C19 Fe1 C14 C15 . 56.4(4) no
C16 Fe1 C14 C13 . 82.1(3) no
C22 Fe1 C14 C13 . -102.3(3) no
C17 Fe1 C14 C13 . 37.9(2) no
C18 Fe1 C14 C13 . -146.8(2) no
C21 Fe1 C14 C13 . -62.7(3) no
C19 Fe1 C14 C13 . 175.4(3) no
C15 Fe1 C14 C13 . 119.1(4) no
C13 C14 C15 C16 . -2.1(5) no
Fe1 C14 C15 C16 . 57.3(3) no
C13 C14 C15 Fe1 . -59.4(3) no
C16 Fe1 C15 C14 . 120.5(4) no
C22 Fe1 C15 C14 . -63.8(3) no
C17 Fe1 C15 C14 . 82.3(3) no
C18 Fe1 C15 C14 . -103.4(3) no
C13 Fe1 C15 C14 . 38.2(2) no
C19 Fe1 C15 C14 . -147.2(3) no
C20 Fe1 C15 C14 . 175.6(3) no
C22 Fe1 C15 C16 . 175.7(3) no
C17 Fe1 C15 C16 . -38.2(3) no
C18 Fe1 C15 C16 . 136.1(3) no
C13 Fe1 C15 C16 . -82.3(3) no
C14 Fe1 C15 C16 . -120.5(4) no
C19 Fe1 C15 C16 . 92.3(3) no
C20 Fe1 C15 C16 . 55.1(4) no
C14 C15 C16 C17 . 2.1(5) no
Fe1 C15 C16 C17 . 60.0(3) no
C14 C15 C16 Fe1 . -57.9(3) no
C17 Fe1 C16 C15 . 118.9(4) no
C18 Fe1 C16 C15 . -66.4(4) no
C21 Fe1 C16 C15 . 176.7(3) no
C13 Fe1 C16 C15 . 81.1(3) no
C14 Fe1 C16 C15 . 36.7(3) no
C19 Fe1 C16 C15 . -104.2(3) no
C20 Fe1 C16 C15 . -147.3(3) no
C18 Fe1 C16 C17 . 174.6(3) no
C21 Fe1 C16 C17 . 57.8(4) no
C13 Fe1 C16 C17 . -37.8(3) no
C14 Fe1 C16 C17 . -82.2(3) no
C19 Fe1 C16 C17 . 136.9(3) no
C20 Fe1 C16 C17 . 93.8(3) no
C15 Fe1 C16 C17 . -118.9(4) no
C15 C16 C17 C13 . -1.3(5) no
Fe1 C16 C17 C13 . 59.8(3) no
C15 C16 C17 Fe1 . -61.0(3) no
C14 C13 C17 C16 . 0.0(5) no
P1 C13 C17 C16 . -177.0(3) no
Fe1 C13 C17 C16 . -59.2(3) no
C14 C13 C17 Fe1 . 59.2(3) no
P1 C13 C17 Fe1 . -117.7(3) no
C22 Fe1 C17 C16 . 178.0(3) no
C21 Fe1 C17 C16 . -145.8(3) no
C13 Fe1 C17 C16 . 119.1(4) no
C14 Fe1 C17 C16 . 80.9(3) no
C19 Fe1 C17 C16 . -64.7(4) no
C20 Fe1 C17 C16 . -102.4(3) no
C15 Fe1 C17 C16 . 37.6(3) no
C16 Fe1 C17 C13 . -119.1(4) no
C22 Fe1 C17 C13 . 58.9(4) no
C21 Fe1 C17 C13 . 95.1(3) no
C14 Fe1 C17 C13 . -38.2(2) no
C19 Fe1 C17 C13 . 176.2(2) no
C20 Fe1 C17 C13 . 138.5(2) no
C15 Fe1 C17 C13 . -81.5(3) no
C16 Fe1 C18 C19 . -62.8(4) no
C22 Fe1 C18 C19 . 119.6(3) no
C21 Fe1 C18 C19 . 81.1(3) no
C13 Fe1 C18 C19 . 176.1(3) no
C14 Fe1 C18 C19 . -145.8(2) no
C20 Fe1 C18 C19 . 37.3(2) no
C15 Fe1 C18 C19 . -102.3(3) no
C16 Fe1 C18 C22 . 177.6(3) no
C21 Fe1 C18 C22 . -38.4(2) no
C13 Fe1 C18 C22 . 56.6(4) no
C14 Fe1 C18 C22 . 94.6(3) no
C19 Fe1 C18 C22 . -119.6(3) no
C20 Fe1 C18 C22 . -82.3(3) no
C15 Fe1 C18 C22 . 138.1(3) no
C22 C18 C19 C20 . -0.7(5) no
Fe1 C18 C19 C20 . -59.6(3) no
C22 C18 C19 Fe1 . 58.9(3) no
C16 Fe1 C19 C18 . 138.3(3) no
C22 Fe1 C19 C18 . -37.8(2) no
C17 Fe1 C19 C18 . 177.2(2) no
C21 Fe1 C19 C18 . -82.1(2) no
C14 Fe1 C19 C18 . 59.1(4) no
C20 Fe1 C19 C18 . -119.6(3) no
C15 Fe1 C19 C18 . 95.0(3) no
C16 Fe1 C19 C20 . -102.1(3) no
C22 Fe1 C19 C20 . 81.8(3) no
C17 Fe1 C19 C20 . -63.2(3) no
C18 Fe1 C19 C20 . 119.6(3) no
C21 Fe1 C19 C20 . 37.5(2) no
C14 Fe1 C19 C20 . 178.8(3) no
C15 Fe1 C19 C20 . -145.4(3) no
C18 C19 C20 C21 . 0.7(5) no
Fe1 C19 C20 C21 . -58.3(3) no
C18 C19 C20 Fe1 . 58.9(3) no
C16 Fe1 C20 C19 . 93.9(3) no
C22 Fe1 C20 C19 . -81.8(3) no
C17 Fe1 C20 C19 . 137.7(2) no
C18 Fe1 C20 C19 . -37.5(2) no
C21 Fe1 C20 C19 . -119.7(4) no
C13 Fe1 C20 C19 . 175.6(2) no
C15 Fe1 C20 C19 . 58.8(4) no
C16 Fe1 C20 C21 . -146.4(3) no
C22 Fe1 C20 C21 . 38.0(2) no
C17 Fe1 C20 C21 . -102.6(3) no
C18 Fe1 C20 C21 . 82.3(3) no
C13 Fe1 C20 C21 . -64.7(3) no
C19 Fe1 C20 C21 . 119.7(4) no
C15 Fe1 C20 C21 . 178.5(3) no
C19 C20 C21 C22 . -0.4(5) no
Fe1 C20 C21 C22 . -59.0(3) no
C19 C20 C21 Fe1 . 58.6(3) no
C16 Fe1 C21 C20 . 56.5(4) no
C22 Fe1 C21 C20 . -119.3(4) no
C17 Fe1 C21 C20 . 93.4(3) no
C18 Fe1 C21 C20 . -80.9(3) no
C13 Fe1 C21 C20 . 137.3(3) no
C14 Fe1 C21 C20 . 175.8(3) no
C19 Fe1 C21 C20 . -37.2(3) no
C16 Fe1 C21 C22 . 175.8(3) no
C17 Fe1 C21 C22 . -147.3(2) no
C18 Fe1 C21 C22 . 38.4(2) no
C13 Fe1 C21 C22 . -103.4(3) no
C14 Fe1 C21 C22 . -64.9(3) no
C19 Fe1 C21 C22 . 82.1(3) no
C20 Fe1 C21 C22 . 119.3(4) no
C19 C18 C22 C21 . 0.5(4) no
Fe1 C18 C22 C21 . 60.0(3) no
C19 C18 C22 P2 . -176.6(3) no
Fe1 C18 C22 P2 . -117.0(3) no
C19 C18 C22 Fe1 . -59.5(3) no
C20 C21 C22 C18 . -0.1(4) no
Fe1 C21 C22 C18 . -60.0(3) no
C20 C21 C22 P2 . 177.3(3) no
Fe1 C21 C22 P2 . 117.3(3) no
C20 C21 C22 Fe1 . 59.9(3) no
C23 P2 C22 C18 . -94.3(4) no
C29 P2 C22 C18 . 13.5(4) no
Cu1 P2 C22 C18 . 142.0(3) no
C23 P2 C22 C21 . 89.0(3) no
C29 P2 C22 C21 . -163.2(3) no
Cu1 P2 C22 C21 . -34.7(3) no
C23 P2 C22 Fe1 . 174.8(2) no
C29 P2 C22 Fe1 . -77.4(3) no
Cu1 P2 C22 Fe1 . 51.1(2) no
C17 Fe1 C22 C18 . 174.4(3) no
C21 Fe1 C22 C18 . 118.3(3) no
C13 Fe1 C22 C18 . -147.9(2) no
C14 Fe1 C22 C18 . -103.3(2) no
C19 Fe1 C22 C18 . 37.3(2) no
C20 Fe1 C22 C18 . 80.7(3) no
C15 Fe1 C22 C18 . -65.0(3) no
C17 Fe1 C22 C21 . 56.2(4) no
C18 Fe1 C22 C21 . -118.3(3) no
C13 Fe1 C22 C21 . 93.8(3) no
C14 Fe1 C22 C21 . 138.4(2) no
C19 Fe1 C22 C21 . -81.0(3) no
C20 Fe1 C22 C21 . -37.5(2) no
C15 Fe1 C22 C21 . 176.7(3) no
C16 Fe1 C22 P2 . 102(3) no
C17 Fe1 C22 P2 . -59.8(4) no
C18 Fe1 C22 P2 . 125.7(4) no
C21 Fe1 C22 P2 . -116.0(3) no
C13 Fe1 C22 P2 . -22.1(3) no
C14 Fe1 C22 P2 . 22.4(3) no
C19 Fe1 C22 P2 . 163.1(3) no
C20 Fe1 C22 P2 . -153.5(3) no
C15 Fe1 C22 P2 . 60.7(3) no
C22 P2 C23 C24 . 4.1(4) no
C29 P2 C23 C24 . -103.8(4) no
Cu1 P2 C23 C24 . 122.1(4) no
C22 P2 C23 C28 . -173.0(3) no
C29 P2 C23 C28 . 79.0(3) no
Cu1 P2 C23 C28 . -55.1(3) no
C28 C23 C24 C25 . 0.6(7) no
P2 C23 C24 C25 . -176.5(4) no
C23 C24 C25 C26 . -0.9(8) no
C24 C25 C26 C27 . 0.9(7) no
C25 C26 C27 C28 . -0.5(7) no
C26 C27 C28 C23 . 0.1(6) no
C24 C23 C28 C27 . -0.1(6) no
P2 C23 C28 C27 . 177.1(3) no
C22 P2 C29 C30 . -67.3(4) no
C23 P2 C29 C30 . 39.4(4) no
Cu1 P2 C29 C30 . 171.6(3) no
C22 P2 C29 C34 . 112.1(3) no
C23 P2 C29 C34 . -141.2(3) no
Cu1 P2 C29 C34 . -9.0(4) no
C34 C29 C30 C31 . -2.2(6) no
P2 C29 C30 C31 . 177.2(3) no
C29 C30 C31 C32 . 0.6(6) no
C30 C31 C32 C33 . 0.8(7) no
C31 C32 C33 C34 . -0.5(7) no
C32 C33 C34 C29 . -1.2(6) no
C30 C29 C34 C33 . 2.5(6) no
P2 C29 C34 C33 . -176.9(3) no
