#------------------------------------------------------------------------------
#$Date: 2015-12-09 15:47:46 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171141 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/70/7037048.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_7037048
loop_
_publ_author_name
'Trivedi, Manoj'
'Singh, Gurmeet'
'Kumar, Abhinav'
'Rath, Nigam P.'
_publ_section_title
;
 1,1'-Bis(di-tert-butylphosphino)ferrocene copper(i) complex catalyzed C-H
 activation and carboxylation of terminal alkynes.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20874
_journal_page_last               20882
_journal_paper_doi               10.1039/c5dt03794h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C52 H88 Cu6 Fe2 I6 P4, 2(C2 H3 N)'
_chemical_formula_sum            'C56 H94 Cu6 Fe2 I6 N2 P4'
_chemical_formula_weight         2173.55
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-20 deposited with the CCDC.
2015-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                107.370(3)
_cell_angle_beta                 93.230(3)
_cell_angle_gamma                105.503(3)
_cell_formula_units_Z            1
_cell_length_a                   11.0201(6)
_cell_length_b                   11.8953(7)
_cell_length_c                   14.7688(9)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.95
_cell_measurement_theta_min      2.60
_cell_volume                     1760.87(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55260
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         40.288
_diffrn_reflns_theta_min         1.879
_exptl_absorpt_coefficient_mu    4.931
_exptl_absorpt_correction_T_max  0.569847
_exptl_absorpt_correction_T_min  0.374821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'twinabs v2012/1'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.234
_refine_diff_density_max         2.906
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         55260
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0366
_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)+(0.0426P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                45561
_reflns_number_total             55260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03794h2.cif
_cod_data_source_block           r5514t5
_cod_depositor_comments
'Adding full bibliography for 7037047--7037048.cif.'
_cod_database_code               7037048
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.259
_shelx_estimated_absorpt_t_max   0.392
_shelxl_version_number           2013-4
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_disorder_assembly
_atom_site_disorder_group
I1 I -0.01248(2) -0.00029(2) 0.24573(2) 0.01612(4) Uani 1 1 d . . . .
I2 I 0.17144(2) 0.30217(2) 0.47920(2) 0.01515(3) Uani 1 1 d . . . .
I3 I 0.18068(2) -0.05060(2) 0.47593(2) 0.01504(3) Uani 1 1 d . . . .
Cu1 Cu 0.22243(3) 0.10273(3) 0.36042(3) 0.01693(6) Uani 1 1 d . . . .
Cu2 Cu 0.06218(3) 0.23651(3) 0.30316(2) 0.01600(6) Uani 1 1 d . . . .
Cu3 Cu 0.01900(3) 0.06770(4) 0.44173(3) 0.01832(7) Uani 1 1 d . . . .
Fe1 Fe 0.37098(4) 0.32833(4) 0.16555(3) 0.01547(7) Uani 1 1 d . . . .
P1 P 0.40592(6) 0.12375(7) 0.29986(5) 0.01295(11) Uani 1 1 d . . . .
P2 P 0.06441(7) 0.35894(6) 0.21525(5) 0.01274(11) Uani 1 1 d . . . .
C1 C 0.4104(3) 0.1830(3) 0.19960(19) 0.0158(4) Uani 1 1 d . . . .
C2 C 0.3035(3) 0.1398(3) 0.12412(19) 0.0168(5) Uani 1 1 d . . . .
H2 H 0.2195 0.0936 0.1266 0.020 Uiso 1 1 calc R U . .
C3 C 0.3444(3) 0.1775(3) 0.0456(2) 0.0225(6) Uani 1 1 d . . . .
H3 H 0.2933 0.1597 -0.0138 0.027 Uiso 1 1 calc R U . .
C4 C 0.4755(3) 0.2467(4) 0.0714(2) 0.0247(6) Uani 1 1 d . . . .
H4 H 0.5270 0.2839 0.0324 0.030 Uiso 1 1 calc R U . .
C5 C 0.5160(3) 0.2505(3) 0.1656(2) 0.0205(5) Uani 1 1 d . . . .
H5 H 0.5994 0.2910 0.2004 0.025 Uiso 1 1 calc R U . .
C6 C 0.2296(3) 0.4122(2) 0.20042(19) 0.0150(4) Uani 1 1 d . . . .
C7 C 0.2881(3) 0.4446(3) 0.1237(2) 0.0194(5) Uani 1 1 d . . . .
H7 H 0.2459 0.4296 0.0615 0.023 Uiso 1 1 calc R U . .
C8 C 0.4203(3) 0.5030(3) 0.1569(3) 0.0255(6) Uani 1 1 d . . . .
H8 H 0.4814 0.5342 0.1207 0.031 Uiso 1 1 calc R U . .
C9 C 0.4457(3) 0.5071(3) 0.2536(3) 0.0245(6) Uani 1 1 d . . . .
H9 H 0.5264 0.5417 0.2932 0.029 Uiso 1 1 calc R U . .
C10 C 0.3290(3) 0.4501(3) 0.2804(2) 0.0174(5) Uani 1 1 d . . . .
H10 H 0.3185 0.4389 0.3409 0.021 Uiso 1 1 calc R U . .
C11 C 0.5459(3) 0.2275(3) 0.39427(19) 0.0160(5) Uani 1 1 d . . . .
C12 C 0.5412(3) 0.3605(3) 0.4145(2) 0.0208(5) Uani 1 1 d . . . .
H12A H 0.5635 0.3875 0.3595 0.031 Uiso 1 1 calc R U . .
H12B H 0.6020 0.4149 0.4718 0.031 Uiso 1 1 calc R U . .
H12C H 0.4552 0.3640 0.4253 0.031 Uiso 1 1 calc R U . .
C13 C 0.6771(3) 0.2191(3) 0.3691(2) 0.0203(5) Uani 1 1 d . . . .
H13A H 0.6820 0.1358 0.3614 0.030 Uiso 1 1 calc R U . .
H13B H 0.7435 0.2793 0.4208 0.030 Uiso 1 1 calc R U . .
H13C H 0.6896 0.2370 0.3091 0.030 Uiso 1 1 calc R U . .
C14 C 0.5253(3) 0.1955(3) 0.4873(2) 0.0190(5) Uani 1 1 d . . . .
H14A H 0.4436 0.2050 0.5056 0.028 Uiso 1 1 calc R U . .
H14B H 0.5943 0.2512 0.5389 0.028 Uiso 1 1 calc R U . .
H14C H 0.5250 0.1100 0.4766 0.028 Uiso 1 1 calc R U . .
C15 C 0.4319(3) -0.0312(3) 0.2404(2) 0.0173(5) Uani 1 1 d . . . .
C16 C 0.5342(3) -0.0280(3) 0.1742(2) 0.0261(6) Uani 1 1 d . . . .
H16A H 0.5132 0.0071 0.1253 0.039 Uiso 1 1 calc R U . .
H16B H 0.5376 -0.1120 0.1429 0.039 Uiso 1 1 calc R U . .
H16C H 0.6172 0.0231 0.2120 0.039 Uiso 1 1 calc R U . .
C17 C 0.4623(3) -0.0878(3) 0.3161(2) 0.0208(5) Uani 1 1 d . . . .
H17A H 0.5473 -0.0406 0.3522 0.031 Uiso 1 1 calc R U . .
H17B H 0.4600 -0.1736 0.2844 0.031 Uiso 1 1 calc R U . .
H17C H 0.3990 -0.0855 0.3601 0.031 Uiso 1 1 calc R U . .
C18 C 0.3042(3) -0.1161(3) 0.1794(2) 0.0223(6) Uani 1 1 d . . . .
H18A H 0.2371 -0.1192 0.2203 0.034 Uiso 1 1 calc R U . .
H18B H 0.3110 -0.1994 0.1504 0.034 Uiso 1 1 calc R U . .
H18C H 0.2830 -0.0839 0.1288 0.034 Uiso 1 1 calc R U . .
C19 C -0.0361(3) 0.2772(3) 0.09368(19) 0.0153(4) Uani 1 1 d . . . .
C20 C 0.0231(3) 0.1796(3) 0.0380(2) 0.0180(5) Uani 1 1 d . . . .
H20A H 0.1084 0.2203 0.0274 0.027 Uiso 1 1 calc R U . .
H20B H -0.0305 0.1313 -0.0240 0.027 Uiso 1 1 calc R U . .
H20C H 0.0292 0.1247 0.0749 0.027 Uiso 1 1 calc R U . .
C21 C -0.1684(3) 0.2085(3) 0.1092(2) 0.0196(5) Uani 1 1 d . . . .
H21A H -0.1594 0.1565 0.1481 0.029 Uiso 1 1 calc R U . .
H21B H -0.2195 0.1567 0.0469 0.029 Uiso 1 1 calc R U . .
H21C H -0.2106 0.2685 0.1424 0.029 Uiso 1 1 calc R U . .
C22 C -0.0488(3) 0.3593(3) 0.0339(2) 0.0208(5) Uani 1 1 d . . . .
H22A H -0.0979 0.4140 0.0643 0.031 Uiso 1 1 calc R U . .
H22B H -0.0926 0.3077 -0.0307 0.031 Uiso 1 1 calc R U . .
H22C H 0.0361 0.4090 0.0297 0.031 Uiso 1 1 calc R U . .
C23 C 0.0316(3) 0.5096(3) 0.2753(2) 0.0174(5) Uani 1 1 d . . . .
C24 C 0.0946(3) 0.5555(3) 0.3807(2) 0.0225(6) Uani 1 1 d . . . .
H24A H 0.0590 0.4936 0.4111 0.034 Uiso 1 1 calc R U . .
H24B H 0.0784 0.6332 0.4148 0.034 Uiso 1 1 calc R U . .
H24C H 0.1866 0.5689 0.3833 0.034 Uiso 1 1 calc R U . .
C25 C -0.1123(3) 0.4882(3) 0.2744(2) 0.0234(6) Uani 1 1 d . . . .
H25A H -0.1541 0.4638 0.2082 0.035 Uiso 1 1 calc R U . .
H25B H -0.1278 0.5644 0.3127 0.035 Uiso 1 1 calc R U . .
H25C H -0.1467 0.4226 0.3016 0.035 Uiso 1 1 calc R U . .
C26 C 0.0865(4) 0.6102(3) 0.2308(3) 0.0262(6) Uani 1 1 d . . . .
H26A H 0.1785 0.6241 0.2327 0.039 Uiso 1 1 calc R U . .
H26B H 0.0702 0.6869 0.2672 0.039 Uiso 1 1 calc R U . .
H26C H 0.0459 0.5837 0.1641 0.039 Uiso 1 1 calc R U . .
C1S C 0.7407(3) 0.6858(4) 0.1903(3) 0.0301(7) Uani 1 1 d D U A 1
N1S N 0.7497(4) 0.6241(5) 0.1172(3) 0.0489(10) Uani 1 1 d D U A 1
C2S C 0.7296(5) 0.7647(4) 0.2842(3) 0.0391(10) Uani 1 1 d D U A 1
H2SA H 0.7290 0.8455 0.2804 0.059 Uiso 1 1 calc R U A 1
H2SB H 0.8022 0.7753 0.3308 0.059 Uiso 1 1 calc R U A 1
H2SC H 0.6503 0.7265 0.3046 0.059 Uiso 1 1 calc R U A 1
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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 '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'
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
Cu2 I1 Cu3 75.241(12) . .
Cu2 I1 Cu1 66.202(13) . .
Cu3 I1 Cu1 56.326(11) . .
Cu2 I2 Cu1 66.562(13) . .
Cu2 I2 Cu3 75.105(13) . .
Cu1 I2 Cu3 57.155(12) . .
Cu3 I3 Cu3 61.350(15) 2_556 .
Cu3 I3 Cu1 117.783(13) 2_556 .
Cu3 I3 Cu1 56.499(11) . .
P1 Cu1 Cu3 174.12(3) . .
P1 Cu1 I2 120.48(2) . .
Cu3 Cu1 I2 61.481(13) . .
P1 Cu1 I1 122.51(2) . .
Cu3 Cu1 I1 61.303(13) . .
I2 Cu1 I1 97.066(14) . .
P1 Cu1 I3 115.59(2) . .
Cu3 Cu1 I3 58.651(12) . .
I2 Cu1 I3 99.118(13) . .
I1 Cu1 I3 97.146(12) . .
P1 Cu1 Cu2 114.06(2) . .
Cu3 Cu1 Cu2 71.731(15) . .
I2 Cu1 Cu2 54.836(12) . .
I1 Cu1 Cu2 53.635(11) . .
I3 Cu1 Cu2 130.341(14) . .
P2 Cu2 I1 127.48(2) . .
P2 Cu2 I2 126.46(2) . .
I1 Cu2 I2 105.262(15) . .
P2 Cu2 Cu1 139.32(2) . .
I1 Cu2 Cu1 60.164(12) . .
I2 Cu2 Cu1 58.602(11) . .
I3 Cu3 Cu1 175.58(2) 2_556 .
I3 Cu3 I3 118.650(15) 2_556 .
Cu1 Cu3 I3 64.850(13) . .
I3 Cu3 Cu3 61.098(14) 2_556 2_556
Cu1 Cu3 Cu3 122.33(2) . 2_556
I3 Cu3 Cu3 57.552(15) . 2_556
I3 Cu3 I2 114.472(15) 2_556 .
Cu1 Cu3 I2 61.365(12) . .
I3 Cu3 I2 103.126(14) . .
Cu3 Cu3 I2 128.67(2) 2_556 .
I3 Cu3 I1 118.085(16) 2_556 .
Cu1 Cu3 I1 62.371(12) . .
I3 Cu3 I1 101.743(14) . .
Cu3 Cu3 I1 130.98(2) 2_556 .
I2 Cu3 I1 97.653(13) . .
C10 Fe1 C4 159.87(13) . .
C10 Fe1 C9 40.74(12) . .
C4 Fe1 C9 120.55(14) . .
C10 Fe1 C8 68.45(13) . .
C4 Fe1 C8 101.53(14) . .
C9 Fe1 C8 40.70(14) . .
C10 Fe1 C2 126.29(11) . .
C4 Fe1 C2 68.39(13) . .
C9 Fe1 C2 159.31(13) . .
C8 Fe1 C2 159.98(13) . .
C10 Fe1 C5 126.60(12) . .
C4 Fe1 C5 40.63(13) . .
C9 Fe1 C5 105.41(14) . .
C8 Fe1 C5 115.90(13) . .
C2 Fe1 C5 68.37(12) . .
C10 Fe1 C3 159.43(12) . .
C4 Fe1 C3 40.67(14) . .
C9 Fe1 C3 157.44(14) . .
C8 Fe1 C3 120.89(14) . .
C2 Fe1 C3 40.48(12) . .
C5 Fe1 C3 68.27(13) . .
C10 Fe1 C7 68.55(12) . .
C4 Fe1 C7 115.81(13) . .
C9 Fe1 C7 68.42(13) . .
C8 Fe1 C7 40.46(13) . .
C2 Fe1 C7 126.91(12) . .
C5 Fe1 C7 150.34(11) . .
C3 Fe1 C7 105.80(13) . .
C10 Fe1 C6 40.93(11) . .
C4 Fe1 C6 153.19(12) . .
C9 Fe1 C6 68.59(12) . .
C8 Fe1 C6 68.27(12) . .
C2 Fe1 C6 112.62(11) . .
C5 Fe1 C6 166.18(11) . .
C3 Fe1 C6 122.07(12) . .
C7 Fe1 C6 40.59(11) . .
C10 Fe1 C1 112.17(11) . .
C4 Fe1 C1 68.57(12) . .
C9 Fe1 C1 121.68(13) . .
C8 Fe1 C1 153.19(12) . .
C2 Fe1 C1 40.90(11) . .
C5 Fe1 C1 40.65(11) . .
C3 Fe1 C1 68.49(12) . .
C7 Fe1 C1 166.32(11) . .
C6 Fe1 C1 130.99(10) . .
C1 P1 C11 107.80(13) . .
C1 P1 C15 100.35(13) . .
C11 P1 C15 110.40(13) . .
C1 P1 Cu1 114.44(9) . .
C11 P1 Cu1 111.59(9) . .
C15 P1 Cu1 111.67(9) . .
C6 P2 C19 109.37(12) . .
C6 P2 C23 101.39(13) . .
C19 P2 C23 110.76(13) . .
C6 P2 Cu2 104.62(10) . .
C19 P2 Cu2 113.24(9) . .
C23 P2 Cu2 116.38(9) . .
C5 C1 C2 106.3(2) . .
C5 C1 P1 130.5(2) . .
C2 C1 P1 121.5(2) . .
C5 C1 Fe1 68.59(18) . .
C2 C1 Fe1 68.40(17) . .
P1 C1 Fe1 138.61(15) . .
C3 C2 C1 108.7(2) . .
C3 C2 Fe1 69.84(19) . .
C1 C2 Fe1 70.71(17) . .
C3 C2 H2 125.7 . .
C1 C2 H2 125.7 . .
Fe1 C2 H2 125.4 . .
C2 C3 C4 108.1(3) . .
C2 C3 Fe1 69.68(17) . .
C4 C3 Fe1 69.42(19) . .
C2 C3 H3 125.9 . .
C4 C3 H3 125.9 . .
Fe1 C3 H3 126.5 . .
C5 C4 C3 108.0(3) . .
C5 C4 Fe1 69.93(18) . .
C3 C4 Fe1 69.91(17) . .
C5 C4 H4 126.0 . .
C3 C4 H4 126.0 . .
Fe1 C4 H4 125.7 . .
C4 C5 C1 108.8(3) . .
C4 C5 Fe1 69.44(19) . .
C1 C5 Fe1 70.76(17) . .
C4 C5 H5 125.6 . .
C1 C5 H5 125.6 . .
Fe1 C5 H5 125.8 . .
C7 C6 C10 107.0(2) . .
C7 C6 P2 131.9(2) . .
C10 C6 P2 120.3(2) . .
C7 C6 Fe1 69.22(17) . .
C10 C6 Fe1 68.33(17) . .
P2 C6 Fe1 134.77(15) . .
C8 C7 C6 108.2(3) . .
C8 C7 Fe1 69.25(19) . .
C6 C7 Fe1 70.19(17) . .
C8 C7 H7 125.9 . .
C6 C7 H7 125.9 . .
Fe1 C7 H7 126.2 . .
C7 C8 C9 108.5(3) . .
C7 C8 Fe1 70.28(18) . .
C9 C8 Fe1 69.56(19) . .
C7 C8 H8 125.7 . .
C9 C8 H8 125.7 . .
Fe1 C8 H8 126.0 . .
C10 C9 C8 107.8(3) . .
C10 C9 Fe1 69.51(17) . .
C8 C9 Fe1 69.7(2) . .
C10 C9 H9 126.1 . .
C8 C9 H9 126.1 . .
Fe1 C9 H9 126.2 . .
C9 C10 C6 108.4(3) . .
C9 C10 Fe1 69.75(19) . .
C6 C10 Fe1 70.73(16) . .
C9 C10 H10 125.8 . .
C6 C10 H10 125.8 . .
Fe1 C10 H10 125.3 . .
C13 C11 C12 109.8(2) . .
C13 C11 C14 109.2(2) . .
C12 C11 C14 107.0(2) . .
C13 C11 P1 115.6(2) . .
C12 C11 P1 107.4(2) . .
C14 C11 P1 107.55(18) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C17 C15 C16 110.0(3) . .
C17 C15 C18 107.3(3) . .
C16 C15 C18 108.0(2) . .
C17 C15 P1 110.37(19) . .
C16 C15 P1 114.5(2) . .
C18 C15 P1 106.3(2) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C22 C19 C20 108.8(2) . .
C22 C19 C21 109.9(2) . .
C20 C19 C21 107.3(2) . .
C22 C19 P2 115.5(2) . .
C20 C19 P2 107.41(19) . .
C21 C19 P2 107.55(18) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C25 C23 C26 110.1(3) . .
C25 C23 C24 107.8(2) . .
C26 C23 C24 108.2(3) . .
C25 C23 P2 110.0(2) . .
C26 C23 P2 113.6(2) . .
C24 C23 P2 106.9(2) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N1S C1S C2S 179.7(6) . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu2 2.5665(4) .
I1 Cu3 2.7372(4) .
I1 Cu1 2.7647(4) .
I2 Cu2 2.5984(4) .
I2 Cu1 2.7130(4) .
I2 Cu3 2.7160(4) .
I3 Cu3 2.5637(4) 2_556
I3 Cu3 2.6596(4) .
I3 Cu1 2.8190(4) .
Cu1 P1 2.2402(7) .
Cu1 Cu3 2.5969(5) .
Cu1 Cu2 2.9161(6) .
Cu2 P2 2.2182(8) .
Cu3 I3 2.5637(4) 2_556
Cu3 Cu3 2.6661(8) 2_556
Fe1 C10 2.042(3) .
Fe1 C4 2.044(3) .
Fe1 C9 2.045(3) .
Fe1 C8 2.048(3) .
Fe1 C2 2.049(3) .
Fe1 C5 2.051(3) .
Fe1 C3 2.051(3) .
Fe1 C7 2.061(3) .
Fe1 C6 2.074(3) .
Fe1 C1 2.080(3) .
P1 C1 1.818(3) .
P1 C11 1.887(3) .
P1 C15 1.896(3) .
P2 C6 1.809(3) .
P2 C19 1.885(3) .
P2 C23 1.888(3) .
C1 C5 1.435(4) .
C1 C2 1.442(4) .
C2 C3 1.418(4) .
C2 H2 0.9500 .
C3 C4 1.423(5) .
C3 H3 0.9500 .
C4 C5 1.422(5) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.434(4) .
C6 C10 1.440(4) .
C7 C8 1.421(4) .
C7 H7 0.9500 .
C8 C9 1.423(5) .
C8 H8 0.9500 .
C9 C10 1.423(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C13 1.534(4) .
C11 C12 1.536(4) .
C11 C14 1.545(4) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C17 1.530(5) .
C15 C16 1.534(4) .
C15 C18 1.539(4) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C22 1.526(4) .
C19 C20 1.531(4) .
C19 C21 1.535(4) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C25 1.535(5) .
C23 C26 1.535(4) .
C23 C24 1.540(4) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C1S N1S 1.137(6) .
C1S C2S 1.457(6) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
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
C11 P1 C1 C5 29.0(3)
C15 P1 C1 C5 -86.5(3)
Cu1 P1 C1 C5 153.8(3)
C11 P1 C1 C2 -167.5(2)
C15 P1 C1 C2 77.0(3)
Cu1 P1 C1 C2 -42.7(3)
C11 P1 C1 Fe1 -75.1(2)
C15 P1 C1 Fe1 169.4(2)
Cu1 P1 C1 Fe1 49.7(2)
C5 C1 C2 C3 1.4(3)
P1 C1 C2 C3 -165.5(2)
Fe1 C1 C2 C3 59.7(2)
C5 C1 C2 Fe1 -58.3(2)
P1 C1 C2 Fe1 134.7(2)
C1 C2 C3 C4 -1.3(4)
Fe1 C2 C3 C4 59.0(2)
C1 C2 C3 Fe1 -60.3(2)
C2 C3 C4 C5 0.7(4)
Fe1 C3 C4 C5 59.8(3)
C2 C3 C4 Fe1 -59.1(2)
C3 C4 C5 C1 0.2(4)
Fe1 C4 C5 C1 60.0(2)
C3 C4 C5 Fe1 -59.8(2)
C2 C1 C5 C4 -1.0(4)
P1 C1 C5 C4 164.3(3)
Fe1 C1 C5 C4 -59.2(2)
C2 C1 C5 Fe1 58.2(2)
P1 C1 C5 Fe1 -136.5(3)
C19 P2 C6 C7 26.6(3)
C23 P2 C6 C7 -90.4(3)
Cu2 P2 C6 C7 148.2(3)
C19 P2 C6 C10 -164.7(2)
C23 P2 C6 C10 78.3(3)
Cu2 P2 C6 C10 -43.1(2)
C19 P2 C6 Fe1 -76.0(2)
C23 P2 C6 Fe1 167.0(2)
Cu2 P2 C6 Fe1 45.6(2)
C10 C6 C7 C8 -1.0(4)
P2 C6 C7 C8 168.8(3)
Fe1 C6 C7 C8 -59.0(2)
C10 C6 C7 Fe1 58.0(2)
P2 C6 C7 Fe1 -132.2(3)
C6 C7 C8 C9 0.4(4)
Fe1 C7 C8 C9 -59.2(3)
C6 C7 C8 Fe1 59.6(2)
C7 C8 C9 C10 0.4(4)
Fe1 C8 C9 C10 -59.3(2)
C7 C8 C9 Fe1 59.7(3)
C8 C9 C10 C6 -1.0(4)
Fe1 C9 C10 C6 -60.5(2)
C8 C9 C10 Fe1 59.4(3)
C7 C6 C10 C9 1.2(3)
P2 C6 C10 C9 -170.0(2)
Fe1 C6 C10 C9 59.8(2)
C7 C6 C10 Fe1 -58.6(2)
P2 C6 C10 Fe1 130.2(2)
C1 P1 C11 C13 -70.4(2)
C15 P1 C11 C13 38.3(3)
Cu1 P1 C11 C13 163.15(19)
C1 P1 C11 C12 52.5(2)
C15 P1 C11 C12 161.21(19)
Cu1 P1 C11 C12 -73.98(19)
C1 P1 C11 C14 167.4(2)
C15 P1 C11 C14 -83.9(2)
Cu1 P1 C11 C14 40.9(2)
C1 P1 C15 C17 167.1(2)
C11 P1 C15 C17 53.6(2)
Cu1 P1 C15 C17 -71.2(2)
C1 P1 C15 C16 42.3(3)
C11 P1 C15 C16 -71.2(3)
Cu1 P1 C15 C16 164.0(2)
C1 P1 C15 C18 -76.9(2)
C11 P1 C15 C18 169.58(19)
Cu1 P1 C15 C18 44.8(2)
C6 P2 C19 C22 -69.6(2)
C23 P2 C19 C22 41.4(2)
Cu2 P2 C19 C22 174.20(18)
C6 P2 C19 C20 52.1(2)
C23 P2 C19 C20 163.00(19)
Cu2 P2 C19 C20 -64.17(19)
C6 P2 C19 C21 167.2(2)
C23 P2 C19 C21 -81.8(2)
Cu2 P2 C19 C21 51.0(2)
C6 P2 C23 C25 167.3(2)
C19 P2 C23 C25 51.3(2)
Cu2 P2 C23 C25 -79.9(2)
C6 P2 C23 C26 43.3(3)
C19 P2 C23 C26 -72.7(3)
Cu2 P2 C23 C26 156.1(2)
C6 P2 C23 C24 -75.9(2)
C19 P2 C23 C24 168.1(2)
Cu2 P2 C23 C24 36.9(2)
