# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2017
_database_code_depnum_ccdc_archive 'CCDC 1583104'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H23 Cl2 Cu2 Fe N2 P5, (C5 H12)0.5'
_chemical_formula_structural     
'[Cu2 Cl2 (Cp* Fe P5) (C10 H8 N2)] 0.5 (C5 H12)'
_chemical_formula_sum            'C22.50 H29 Cl2 Cu2 Fe N2 P5'
_chemical_formula_weight         736.16

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'
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'
Cl Cl 0.3639 0.7018 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.3031(2)
_cell_length_b                   19.7158(3)
_cell_length_c                   24.8166(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6019.65(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    123.0(1)
_cell_measurement_reflns_used    6067
_cell_measurement_theta_min      3.5591
_cell_measurement_theta_max      74.1098

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             2968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    9.729
_shelx_estimated_absorpt_T_min   0.242
_shelx_estimated_absorpt_T_max   0.529
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_T_max  0.554
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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)
;

_diffrn_ambient_temperature      123.0(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            13320
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.562
_diffrn_reflns_theta_max         74.270
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6092
_reflns_number_gt                5391
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 1.2.7 Alpha (Dolomanov, 2009)'
_computing_publication_material  'Olex2 1.2.7 Alpha (Dolomanov, 2009)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+2.5585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6092
_refine_ls_number_parameters     360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0728
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.24942(3) 0.56249(2) 0.40430(2) 0.02293(8) Uani 1 1 d . . . . .
Cu2 Cu 0.27218(3) 0.43795(2) 0.35282(2) 0.02787(9) Uani 1 1 d . . . . .
Fe1 Fe 0.17841(4) 0.7500 0.32166(2) 0.01846(10) Uani 1 2 d S T P . .
Fe2 Fe 0.30654(4) 0.2500 0.44428(2) 0.02156(11) Uani 1 2 d S T P . .
Cl1 Cl 0.10870(4) 0.48859(3) 0.38107(2) 0.02725(12) Uani 1 1 d . . . . .
Cl2 Cl 0.41477(4) 0.51275(3) 0.37559(2) 0.02972(12) Uani 1 1 d . . . . .
P1 P 0.34767(5) 0.69634(3) 0.30503(2) 0.02691(13) Uani 1 1 d . . . . .
P2 P 0.26020(4) 0.66564(3) 0.37386(2) 0.02387(12) Uani 1 1 d . . . . .
P3 P 0.20225(7) 0.7500 0.41707(3) 0.02560(17) Uani 1 2 d S T P . .
P4 P 0.21354(7) 0.2500 0.35958(4) 0.03108(19) Uani 1 2 d S T P . .
P5 P 0.31128(5) 0.33450(3) 0.37733(2) 0.02949(13) Uani 1 1 d . . . . .
P6 P 0.46326(5) 0.30351(3) 0.40824(3) 0.03177(14) Uani 1 1 d . . . . .
N1 N 0.24980(14) 0.55682(10) 0.48576(7) 0.0235(4) Uani 1 1 d . . . . .
N2 N 0.23950(16) 0.55197(10) 0.77119(8) 0.0278(4) Uani 1 1 d . . . . .
C11 C 0.1172(3) 0.7500 0.24293(13) 0.0273(7) Uani 1 2 d S T P . .
C12 C 0.07976(18) 0.80887(12) 0.27114(9) 0.0257(5) Uani 1 1 d . . . . .
C13 C 0.01879(16) 0.78628(12) 0.31663(9) 0.0248(4) Uani 1 1 d . . . . .
C14 C 0.1791(3) 0.7500 0.19119(14) 0.0434(9) Uani 1 2 d S T P . .
H14A H 0.2434 0.7210 0.1948 0.065 Uiso 0.5 1 calc R U P A -1
H14B H 0.2020 0.7964 0.1826 0.065 Uiso 0.5 1 calc R U P A -1
H14C H 0.1327 0.7327 0.1622 0.065 Uiso 0.5 1 calc R U P A -1
C15 C 0.0977(2) 0.88135(13) 0.25464(11) 0.0357(6) Uani 1 1 d . . . . .
H15A H 0.0956 0.9105 0.2866 0.054 Uiso 1 1 calc R U . . .
H15B H 0.0404 0.8952 0.2295 0.054 Uiso 1 1 calc R U . . .
H15C H 0.1687 0.8856 0.2371 0.054 Uiso 1 1 calc R U . . .
C16 C -0.0384(2) 0.83197(14) 0.35579(11) 0.0356(6) Uani 1 1 d . . . . .
H16A H -0.1069 0.8476 0.3400 0.053 Uiso 1 1 calc R U . . .
H16B H 0.0078 0.8711 0.3639 0.053 Uiso 1 1 calc R U . . .
H16C H -0.0535 0.8070 0.3891 0.053 Uiso 1 1 calc R U . . .
C21 C 0.1824(3) 0.28584(18) 0.49371(12) 0.0293(6) Uani 0.8 1 d . . P B 1
C22 C 0.2856(4) 0.30875(18) 0.51288(14) 0.0335(7) Uani 0.8 1 d . . P B 1
C23 C 0.3501(4) 0.2500 0.52483(18) 0.0387(12) Uani 0.8 2 d S T P B 1
C24 C 0.0891(4) 0.3304(3) 0.47863(17) 0.0677(15) Uani 0.8 1 d . . P B 1
H24A H 0.0427 0.3377 0.5102 0.102 Uiso 0.8 1 calc R U P B 1
H24B H 0.0467 0.3087 0.4500 0.102 Uiso 0.8 1 calc R U P B 1
H24C H 0.1166 0.3742 0.4658 0.102 Uiso 0.8 1 calc R U P B 1
C25 C 0.3165(5) 0.3812(2) 0.5210(2) 0.0834(19) Uani 0.8 1 d . . P B 1
H25A H 0.2867 0.3973 0.5553 0.125 Uiso 0.8 1 calc R U P B 1
H25B H 0.2873 0.4086 0.4914 0.125 Uiso 0.8 1 calc R U P B 1
H25C H 0.3959 0.3851 0.5216 0.125 Uiso 0.8 1 calc R U P B 1
C26 C 0.4637(5) 0.2500 0.5467(2) 0.094(3) Uani 0.8 2 d S T P B 1
H26A H 0.5095 0.2796 0.5245 0.141 Uiso 0.4 1 calc R U P B 1
H26B H 0.4927 0.2037 0.5459 0.141 Uiso 0.4 1 calc R U P B 1
H26C H 0.4630 0.2667 0.5839 0.141 Uiso 0.4 1 calc R U P B 1
C21A C 0.1690(16) 0.2500 0.4955(7) 0.024(4) Uiso 0.2 2 d S . P B 2
C22A C 0.2268(15) 0.3069(8) 0.5066(6) 0.025(3) Uiso 0.2 1 d . . P B 2
C23A C 0.3272(15) 0.2877(9) 0.5268(6) 0.034(4) Uiso 0.2 1 d . . P B 2
C24A C 0.046(3) 0.2500 0.4759(14) 0.085(9) Uiso 0.2 2 d S . P B 2
H24D H 0.0217 0.2032 0.4704 0.127 Uiso 0.1 1 calc R U P B 2
H24E H 0.0005 0.2718 0.5033 0.127 Uiso 0.1 1 calc R U P B 2
H24F H 0.0402 0.2751 0.4419 0.127 Uiso 0.1 1 calc R U P B 2
C25A C 0.186(2) 0.3815(12) 0.5036(10) 0.083(6) Uiso 0.2 1 d . . P B 2
H25D H 0.2451 0.4122 0.5138 0.125 Uiso 0.2 1 calc R U P B 2
H25E H 0.1626 0.3916 0.4667 0.125 Uiso 0.2 1 calc R U P B 2
H25F H 0.1247 0.3875 0.5283 0.125 Uiso 0.2 1 calc R U P B 2
C26A C 0.413(2) 0.3365(14) 0.5473(11) 0.093(7) Uiso 0.2 1 d . . P B 2
H26D H 0.4771 0.3108 0.5595 0.140 Uiso 0.2 1 calc R U P B 2
H26E H 0.4348 0.3674 0.5182 0.140 Uiso 0.2 1 calc R U P B 2
H26F H 0.3840 0.3629 0.5775 0.140 Uiso 0.2 1 calc R U P B 2
C31 C 0.15655(18) 0.55689(14) 0.51352(9) 0.0304(5) Uani 1 1 d . . . . .
H31 H 0.0902 0.5584 0.4940 0.037 Uiso 1 1 calc R U . . .
C32 C 0.15182(18) 0.55492(14) 0.56909(9) 0.0316(5) Uani 1 1 d . . . . .
H32 H 0.0836 0.5554 0.5870 0.038 Uiso 1 1 calc R U . . .
C33 C 0.24790(18) 0.55225(12) 0.59862(9) 0.0242(4) Uani 1 1 d . . . . .
C34 C 0.34507(18) 0.55254(12) 0.56993(9) 0.0259(5) Uani 1 1 d . . . . .
H34 H 0.4127 0.5511 0.5884 0.031 Uiso 1 1 calc R U . . .
C35 C 0.34197(18) 0.55502(12) 0.51416(9) 0.0262(5) Uani 1 1 d . . . . .
H35 H 0.4089 0.5555 0.4951 0.031 Uiso 1 1 calc R U . . .
C36 C 0.24667(18) 0.55059(12) 0.65843(9) 0.0250(5) Uani 1 1 d . . . . .
C37 C 0.1555(2) 0.52783(15) 0.68634(9) 0.0334(6) Uani 1 1 d . . . . .
H37 H 0.0941 0.5111 0.6673 0.040 Uiso 1 1 calc R U . . .
C38 C 0.1554(2) 0.52986(15) 0.74221(9) 0.0344(6) Uani 1 1 d . . . . .
H38 H 0.0924 0.5147 0.7607 0.041 Uiso 1 1 calc R U . . .
C39 C 0.3281(2) 0.57179(13) 0.74438(10) 0.0316(5) Uani 1 1 d . . . . .
H39 H 0.3893 0.5867 0.7646 0.038 Uiso 1 1 calc R U . . .
C40 C 0.3357(2) 0.57181(14) 0.68883(9) 0.0307(5) Uani 1 1 d . . . . .
H40 H 0.4007 0.5861 0.6716 0.037 Uiso 1 1 calc R U . . .
C1S C 0.0345(5) 0.7500 0.7423(2) 0.102(3) Uani 1 2 d S T P . .
H1SA H 0.0460 0.7500 0.7813 0.153 Uiso 1 2 calc R U P . .
H1SB H -0.0065 0.7906 0.7319 0.153 Uiso 0.5 1 calc R U P . .
H1SC H -0.0065 0.7094 0.7319 0.153 Uiso 0.5 1 calc R U P . .
C2S C 0.1426(4) 0.7500 0.7141(2) 0.0663(14) Uani 1 2 d S T P . .
H2SA H 0.1840 0.7095 0.7257 0.080 Uiso 0.5 1 calc R U P . .
H2SB H 0.1840 0.7905 0.7257 0.080 Uiso 0.5 1 calc R U P . .
C3S C 0.1356(4) 0.7500 0.6531(2) 0.0598(13) Uani 1 2 d S T P . .
H3SA H 0.0940 0.7095 0.6417 0.072 Uiso 0.5 1 calc R U P . .
H3SB H 0.0940 0.7905 0.6417 0.072 Uiso 0.5 1 calc R U P . .
C4S C 0.2414(4) 0.7500 0.62446(19) 0.0553(12) Uani 1 2 d S T P . .
H4SA H 0.2831 0.7095 0.6358 0.066 Uiso 0.5 1 calc R U P . .
H4SB H 0.2831 0.7905 0.6358 0.066 Uiso 0.5 1 calc R U P . .
C5S C 0.2332(4) 0.7500 0.56390(19) 0.0530(11) Uani 1 2 d S T P . .
H5SA H 0.3063 0.7500 0.5483 0.079 Uiso 1 2 calc R U P . .
H5SB H 0.1939 0.7094 0.5520 0.079 Uiso 0.5 1 calc R U P . .
H5SC H 0.1939 0.7906 0.5520 0.079 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 2.0247(18) . ?
Cu1 P2 2.1736(7) . ?
Cu1 Cl1 2.3351(6) . ?
Cu1 Cl2 2.3681(6) . ?
Cu1 Cu2 2.7820(5) . ?
Cu2 N2 2.0406(19) 2_564 ?
Cu2 P5 2.1820(7) . ?
Cu2 Cl1 2.3524(6) . ?
Cu2 Cl2 2.3603(7) . ?
Fe1 C13 2.094(2) 7_575 ?
Fe1 C13 2.094(2) . ?
Fe1 C11 2.094(3) . ?
Fe1 C12 2.096(2) 7_575 ?
Fe1 C12 2.096(2) . ?
Fe1 P2 2.3359(6) . ?
Fe1 P2 2.3359(6) 7_575 ?
Fe1 P1 2.3719(7) . ?
Fe1 P1 2.3720(7) 7_575 ?
Fe1 P3 2.3857(9) . ?
Fe2 C23 2.070(4) . ?
Fe2 C22 2.075(3) 7_565 ?
Fe2 C22 2.075(3) . ?
Fe2 C21 2.082(3) . ?
Fe2 C21 2.082(3) 7_565 ?
Fe2 C21A 2.116(19) . ?
Fe2 C22A 2.148(14) . ?
Fe2 C22A 2.148(14) 7_565 ?
Fe2 C23A 2.194(16) . ?
Fe2 C23A 2.195(16) 7_565 ?
Fe2 P5 2.3535(7) 7_565 ?
Fe2 P5 2.3535(7) . ?
P1 P2 2.1075(8) . ?
P1 P1 2.1158(12) 7_575 ?
P2 P3 2.1035(8) . ?
P3 P2 2.1035(8) 7_575 ?
P4 P5 2.1012(8) 7_565 ?
P4 P5 2.1012(8) . ?
P5 P6 2.1114(9) . ?
P6 P6 2.1101(13) 7_565 ?
N1 C35 1.336(3) . ?
N1 C31 1.338(3) . ?
N2 C38 1.333(3) . ?
N2 C39 1.336(3) . ?
N2 Cu2 2.0405(19) 2_565 ?
C11 C12 1.432(3) . ?
C11 C12 1.432(3) 7_575 ?
C11 C14 1.493(5) . ?
C12 C13 1.427(3) . ?
C12 C15 1.503(3) . ?
C13 C13 1.431(5) 7_575 ?
C13 C16 1.500(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 C21 1.413(7) 7_565 ?
C21 C22 1.429(5) . ?
C21 C24 1.494(5) . ?
C22 C23 1.435(5) . ?
C22 C25 1.491(5) . ?
C23 C22 1.435(5) 7_565 ?
C23 C26 1.499(7) . ?
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 . ?
C21A C22A 1.36(2) . ?
C21A C22A 1.36(2) 7_565 ?
C21A C24A 1.59(4) . ?
C22A C23A 1.39(2) . ?
C22A C25A 1.56(3) . ?
C23A C23A 1.49(3) 7_565 ?
C23A C26A 1.52(3) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C31 C32 1.381(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(3) . ?
C33 C36 1.485(3) . ?
C34 C35 1.385(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.393(3) . ?
C36 C40 1.394(3) . ?
C37 C38 1.387(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.382(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C1S C2S 1.502(8) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.515(7) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.484(7) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.507(6) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?

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
N1 Cu1 P2 113.49(6) . . ?
N1 Cu1 Cl1 102.34(6) . . ?
P2 Cu1 Cl1 122.90(2) . . ?
N1 Cu1 Cl2 105.99(5) . . ?
P2 Cu1 Cl2 103.33(2) . . ?
Cl1 Cu1 Cl2 107.71(2) . . ?
N1 Cu1 Cu2 114.17(6) . . ?
P2 Cu1 Cu2 131.31(2) . . ?
Cl1 Cu1 Cu2 53.883(17) . . ?
Cl2 Cu1 Cu2 53.831(17) . . ?
N2 Cu2 P5 112.54(6) 2_564 . ?
N2 Cu2 Cl1 101.20(6) 2_564 . ?
P5 Cu2 Cl1 120.14(3) . . ?
N2 Cu2 Cl2 103.25(6) 2_564 . ?
P5 Cu2 Cl2 110.70(3) . . ?
Cl1 Cu2 Cl2 107.40(2) . . ?
N2 Cu2 Cu1 111.27(6) 2_564 . ?
P5 Cu2 Cu1 135.99(2) . . ?
Cl1 Cu2 Cu1 53.309(16) . . ?
Cl2 Cu2 Cu1 54.089(16) . . ?
C13 Fe1 C13 39.96(12) 7_575 . ?
C13 Fe1 C11 66.85(10) 7_575 . ?
C13 Fe1 C11 66.85(10) . . ?
C13 Fe1 C12 39.82(9) 7_575 7_575 ?
C13 Fe1 C12 67.07(9) . 7_575 ?
C11 Fe1 C12 39.96(8) . 7_575 ?
C13 Fe1 C12 67.07(9) 7_575 . ?
C13 Fe1 C12 39.82(9) . . ?
C11 Fe1 C12 39.96(8) . . ?
C12 Fe1 C12 67.26(13) 7_575 . ?
C13 Fe1 P2 101.18(6) 7_575 . ?
C13 Fe1 P2 132.87(7) . . ?
C11 Fe1 P2 132.25(3) . . ?
C12 Fe1 P2 100.77(6) 7_575 . ?
C12 Fe1 P2 167.30(7) . . ?
C13 Fe1 P2 132.88(7) 7_575 7_575 ?
C13 Fe1 P2 101.18(6) . 7_575 ?
C11 Fe1 P2 132.25(3) . 7_575 ?
C12 Fe1 P2 167.30(7) 7_575 7_575 ?
C12 Fe1 P2 100.77(6) . 7_575 ?
P2 Fe1 P2 90.80(3) . 7_575 ?
C13 Fe1 P1 131.35(7) 7_575 . ?
C13 Fe1 P1 164.90(7) . . ?
C11 Fe1 P1 98.83(9) . . ?
C12 Fe1 P1 99.05(7) 7_575 . ?
C12 Fe1 P1 130.64(7) . . ?
P2 Fe1 P1 53.18(2) . . ?
P2 Fe1 P1 92.05(3) 7_575 . ?
C13 Fe1 P1 164.90(7) 7_575 7_575 ?
C13 Fe1 P1 131.35(7) . 7_575 ?
C11 Fe1 P1 98.83(9) . 7_575 ?
C12 Fe1 P1 130.64(7) 7_575 7_575 ?
C12 Fe1 P1 99.05(7) . 7_575 ?
P2 Fe1 P1 92.05(3) . 7_575 ?
P2 Fe1 P1 53.18(2) 7_575 7_575 ?
P1 Fe1 P1 52.97(3) . 7_575 ?
C13 Fe1 P3 100.05(7) 7_575 . ?
C13 Fe1 P3 100.05(7) . . ?
C11 Fe1 P3 165.98(10) . . ?
C12 Fe1 P3 131.67(7) 7_575 . ?
C12 Fe1 P3 131.67(7) . . ?
P2 Fe1 P3 52.898(19) . . ?
P2 Fe1 P3 52.898(19) 7_575 . ?
P1 Fe1 P3 93.71(3) . . ?
P1 Fe1 P3 93.71(3) 7_575 . ?
C23 Fe2 C22 40.51(15) . 7_565 ?
C23 Fe2 C22 40.51(15) . . ?
C22 Fe2 C22 67.9(2) 7_565 . ?
C23 Fe2 C21 67.71(16) . . ?
C22 Fe2 C21 67.36(13) 7_565 . ?
C22 Fe2 C21 40.20(14) . . ?
C23 Fe2 C21 67.71(16) . 7_565 ?
C22 Fe2 C21 40.20(14) 7_565 7_565 ?
C22 Fe2 C21 67.36(13) . 7_565 ?
C21 Fe2 C21 39.7(2) . 7_565 ?
C21A Fe2 C22A 37.1(5) . . ?
C21A Fe2 C22A 37.1(5) . 7_565 ?
C22A Fe2 C22A 62.9(8) . 7_565 ?
C21A Fe2 C23A 62.1(6) . . ?
C22A Fe2 C23A 37.2(6) . . ?
C22A Fe2 C23A 63.7(6) 7_565 . ?
C21A Fe2 C23A 62.1(6) . 7_565 ?
C22A Fe2 C23A 63.7(6) . 7_565 ?
C22A Fe2 C23A 37.2(6) 7_565 7_565 ?
C23A Fe2 C23A 39.6(9) . 7_565 ?
C23 Fe2 P5 132.49(4) . 7_565 ?
C22 Fe2 P5 100.78(11) 7_565 7_565 ?
C22 Fe2 P5 167.77(10) . 7_565 ?
C21 Fe2 P5 132.39(12) . 7_565 ?
C21 Fe2 P5 101.18(9) 7_565 7_565 ?
C21A Fe2 P5 116.3(3) . 7_565 ?
C22A Fe2 P5 152.8(5) . 7_565 ?
C22A Fe2 P5 98.6(4) 7_565 7_565 ?
C23A Fe2 P5 153.6(5) . 7_565 ?
C23A Fe2 P5 114.6(4) 7_565 7_565 ?
C23 Fe2 P5 132.49(4) . . ?
C22 Fe2 P5 167.77(10) 7_565 . ?
C22 Fe2 P5 100.78(11) . . ?
C21 Fe2 P5 101.18(9) . . ?
C21 Fe2 P5 132.39(12) 7_565 . ?
C21A Fe2 P5 116.3(3) . . ?
C22A Fe2 P5 98.6(4) . . ?
C22A Fe2 P5 152.8(5) 7_565 . ?
C23A Fe2 P5 114.6(4) . . ?
C23A Fe2 P5 153.6(5) 7_565 . ?
P5 Fe2 P5 90.12(4) 7_565 . ?
Cu1 Cl1 Cu2 72.808(19) . . ?
Cu2 Cl2 Cu1 72.080(19) . . ?
P2 P1 P1 106.69(2) . 7_575 ?
P2 P1 Fe1 62.53(2) . . ?
P1 P1 Fe1 63.514(15) 7_575 . ?
P3 P2 P1 111.05(4) . . ?
P3 P2 Cu1 122.81(3) . . ?
P1 P2 Cu1 125.56(3) . . ?
P3 P2 Fe1 64.77(3) . . ?
P1 P2 Fe1 64.29(2) . . ?
Cu1 P2 Fe1 146.37(3) . . ?
P2 P3 P2 104.50(5) . 7_575 ?
P2 P3 Fe1 62.33(2) . . ?
P2 P3 Fe1 62.33(2) 7_575 . ?
P5 P4 P5 104.90(5) 7_565 . ?
P5 P4 Fe2 62.76(3) 7_565 . ?
P5 P4 Fe2 62.76(3) . . ?
P4 P5 P6 110.71(4) . . ?
P4 P5 Cu2 123.82(4) . . ?
P6 P5 Cu2 124.53(4) . . ?
P4 P5 Fe2 64.70(3) . . ?
P6 P5 Fe2 63.94(3) . . ?
Cu2 P5 Fe2 148.53(3) . . ?
P6 P6 P5 106.82(2) 7_565 . ?
P6 P6 Fe2 63.599(17) 7_565 . ?
P5 P6 Fe2 63.00(3) . . ?
C35 N1 C31 117.15(19) . . ?
C35 N1 Cu1 122.02(15) . . ?
C31 N1 Cu1 120.80(15) . . ?
C38 N2 C39 117.4(2) . . ?
C38 N2 Cu2 120.86(16) . 2_565 ?
C39 N2 Cu2 121.56(16) . 2_565 ?
C12 C11 C12 108.4(3) . 7_575 ?
C12 C11 C14 125.78(14) . . ?
C12 C11 C14 125.78(14) 7_575 . ?
C12 C11 Fe1 70.09(15) . . ?
C12 C11 Fe1 70.09(15) 7_575 . ?
C14 C11 Fe1 128.2(2) . . ?
C13 C12 C11 107.6(2) . . ?
C13 C12 C15 126.1(2) . . ?
C11 C12 C15 126.2(2) . . ?
C13 C12 Fe1 70.01(12) . . ?
C11 C12 Fe1 69.95(15) . . ?
C15 C12 Fe1 127.22(16) . . ?
C12 C13 C13 108.19(13) . 7_575 ?
C12 C13 C16 124.9(2) . . ?
C13 C13 C16 126.90(14) 7_575 . ?
C12 C13 Fe1 70.17(12) . . ?
C13 C13 Fe1 70.02(6) 7_575 . ?
C16 C13 Fe1 127.32(16) . . ?
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 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C21 C22 108.4(2) 7_565 . ?
C21 C21 C24 126.0(3) 7_565 . ?
C22 C21 C24 125.5(4) . . ?
C21 C21 Fe2 70.16(10) 7_565 . ?
C22 C21 Fe2 69.63(17) . . ?
C24 C21 Fe2 128.0(2) . . ?
C21 C22 C23 107.7(3) . . ?
C21 C22 C25 125.1(5) . . ?
C23 C22 C25 127.1(5) . . ?
C21 C22 Fe2 70.17(18) . . ?
C23 C22 Fe2 69.5(2) . . ?
C25 C22 Fe2 127.8(3) . . ?
C22 C23 C22 107.7(4) . 7_565 ?
C22 C23 C26 126.2(2) . . ?
C22 C23 C26 126.2(2) 7_565 . ?
C22 C23 Fe2 70.0(2) . . ?
C22 C23 Fe2 70.0(2) 7_565 . ?
C26 C23 Fe2 126.2(4) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 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 . . ?
C22A C21A C22A 111.5(18) . 7_565 ?
C22A C21A C24A 124.2(9) . . ?
C22A C21A C24A 124.2(9) 7_565 . ?
C22A C21A Fe2 72.7(10) . . ?
C22A C21A Fe2 72.7(10) 7_565 . ?
C24A C21A Fe2 125.3(16) . . ?
C21A C22A C23A 108.4(14) . . ?
C21A C22A C25A 127.1(17) . . ?
C23A C22A C25A 124.2(18) . . ?
C21A C22A Fe2 70.2(11) . . ?
C23A C22A Fe2 73.2(9) . . ?
C25A C22A Fe2 127.3(12) . . ?
C22A C23A C23A 105.8(10) . 7_565 ?
C22A C23A C26A 124.8(18) . . ?
C23A C23A C26A 129.3(13) 7_565 . ?
C22A C23A Fe2 69.6(9) . . ?
C23A C23A Fe2 70.2(4) 7_565 . ?
C26A C23A Fe2 127.4(14) . . ?
C21A C24A H24D 109.5 . . ?
C21A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C21A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C22A C25A H25D 109.5 . . ?
C22A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C22A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23A C26A H26D 109.5 . . ?
C23A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C23A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
N1 C31 C32 123.4(2) . . ?
N1 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C31 C32 C33 119.4(2) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 117.4(2) . . ?
C34 C33 C36 121.4(2) . . ?
C32 C33 C36 121.2(2) . . ?
C35 C34 C33 119.2(2) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
N1 C35 C34 123.5(2) . . ?
N1 C35 H35 118.3 . . ?
C34 C35 H35 118.3 . . ?
C37 C36 C40 117.4(2) . . ?
C37 C36 C33 120.8(2) . . ?
C40 C36 C33 121.8(2) . . ?
C38 C37 C36 119.2(2) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
N2 C38 C37 123.3(2) . . ?
N2 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
N2 C39 C40 123.5(2) . . ?
N2 C39 H39 118.3 . . ?
C40 C39 H39 118.3 . . ?
C39 C40 C36 119.2(2) . . ?
C39 C40 H40 120.4 . . ?
C36 C40 H40 120.4 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C1S C2S C3S 114.5(4) . . ?
C1S C2S H2SA 108.6 . . ?
C3S C2S H2SA 108.6 . . ?
C1S C2S H2SB 108.6 . . ?
C3S C2S H2SB 108.6 . . ?
H2SA C2S H2SB 107.6 . . ?
C4S C3S C2S 115.4(4) . . ?
C4S C3S H3SA 108.4 . . ?
C2S C3S H3SA 108.4 . . ?
C4S C3S H3SB 108.4 . . ?
C2S C3S H3SB 108.4 . . ?
H3SA C3S H3SB 107.5 . . ?
C3S C4S C5S 114.8(4) . . ?
C3S C4S H4SA 108.6 . . ?
C5S C4S H4SA 108.6 . . ?
C3S C4S H4SB 108.6 . . ?
C5S C4S H4SB 108.6 . . ?
H4SA C4S H4SB 107.6 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?

_refine_diff_density_max         0.335
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.064

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2017_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1583106'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C32 H40 Cl2 Cu2 Fe2 N2 P10'
_chemical_formula_structural     '[(C10 H15 Fe P5)2 (Cu Cl)2 (C12 H10 N2)]'
_chemical_formula_sum            'C32 H40 Cl2 Cu2 Fe2 N2 P10'
_chemical_formula_weight         1072.04

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'
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'
Cl Cl 0.3639 0.7018 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6499(2)
_cell_length_b                   12.1659(2)
_cell_length_c                   17.0371(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.903(2)
_cell_angle_gamma                90
_cell_volume                     2122.94(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4264
_cell_measurement_theta_min      4.2610
_cell_measurement_theta_max      73.7920

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.1878
_exptl_crystal_size_mid          0.1494
_exptl_crystal_size_min          0.0802
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_F_000             1080
_shelx_estimated_absorpt_T_min   0.222
_shelx_estimated_absorpt_T_max   0.461
_exptl_absorpt_coefficient_mu    11.443
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
0 0 1 0.0624 -0.0000 -0.0000 1.0000 -0.0660 0.0640 0.0196
0 0 -1 0.0624 0.0000 0.0000 -1.0000 0.0660 -0.0640 -0.0196
-1 -1 1 0.0684 -1.0000 -1.0000 1.0000 -0.1709 -0.1021 0.0107
1 1 -1 0.0684 1.0000 1.0000 -1.0000 0.1709 0.1021 -0.0107
1 -1 0 0.0642 1.0000 -1.0000 0.0000 0.0170 0.0186 0.1951
-1 1 0 0.0722 -1.0000 1.0000 -0.0000 -0.0170 -0.0186 -0.1951
-2 0 1 0.0318 -2.0000 -0.0000 1.0000 -0.1879 -0.1207 -0.1843
2 0 -1 0.0498 2.0000 0.0000 -1.0000 0.1879 0.1207 0.1843
-1 1 2 0.0506 -1.0000 1.0000 2.0000 -0.1491 0.1093 -0.1559
1 -1 -2 0.0296 1.0000 -1.0000 -2.0000 0.1491 -0.1093 0.1559
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, TitanS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_detector_area_resol_mean 4.1818
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            6696
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.316
_diffrn_reflns_theta_max         73.769
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4047
_reflns_number_gt                3485
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 1.2.7 Alpha (Dolomanov, 2009)'
_computing_publication_material  'Olex2 1.2.7 Alpha (Dolomanov, 2009)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4047
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0747
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.28689(3) 0.58580(3) 0.23900(2) 0.01409(10) Uani 1 1 d . . . . .
Fe2 Fe 0.37784(4) 0.29698(3) 0.12303(2) 0.01239(10) Uani 1 1 d . . . . .
Cl1 Cl 0.15684(7) 0.54770(6) 0.31943(4) 0.02796(16) Uani 1 1 d . . . . .
P1 P 0.40586(6) 0.45674(5) 0.20253(4) 0.01477(13) Uani 1 1 d . . . . .
P2 P 0.47265(7) 0.46534(5) 0.09681(4) 0.01806(14) Uani 1 1 d . . . . .
P3 P 0.58315(6) 0.32144(5) 0.09452(4) 0.01849(14) Uani 1 1 d . . . . .
P4 P 0.57985(6) 0.22948(5) 0.19915(4) 0.01574(13) Uani 1 1 d . . . . .
P5 P 0.46956(6) 0.31015(5) 0.26717(4) 0.01570(13) Uani 1 1 d . . . . .
N1 N 0.1824(2) 0.68406(17) 0.14519(12) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.2406(3) 0.1736(2) 0.12681(16) 0.0216(5) Uani 1 1 d . . . . .
C2 C 0.1764(3) 0.2774(2) 0.10674(17) 0.0239(6) Uani 1 1 d . . . . .
C3 C 0.2002(3) 0.3151(2) 0.03283(17) 0.0227(6) Uani 1 1 d . . . . .
C4 C 0.2793(3) 0.2355(2) 0.00761(15) 0.0206(5) Uani 1 1 d . . . . .
C5 C 0.3045(3) 0.1479(2) 0.06561(16) 0.0192(5) Uani 1 1 d . . . . .
C6 C 0.2331(3) 0.1028(3) 0.19750(18) 0.0375(8) Uani 1 1 d . . . . .
H6A H 0.3075 0.0520 0.2111 0.056 Uiso 1 1 calc R U . . .
H6B H 0.1516 0.0606 0.1828 0.056 Uiso 1 1 calc R U . . .
H6C H 0.2354 0.1493 0.2448 0.056 Uiso 1 1 calc R U . . .
C7 C 0.0905(3) 0.3303(4) 0.1520(2) 0.0450(10) Uani 1 1 d . . . . .
H7A H 0.1293 0.3212 0.2109 0.068 Uiso 1 1 calc R U . . .
H7B H 0.0042 0.2956 0.1362 0.068 Uiso 1 1 calc R U . . .
H7C H 0.0818 0.4088 0.1387 0.068 Uiso 1 1 calc R U . . .
C8 C 0.1452(4) 0.4171(3) -0.0127(2) 0.0447(9) Uani 1 1 d . . . . .
H8A H 0.1340 0.4734 0.0259 0.067 Uiso 1 1 calc R U . . .
H8B H 0.0604 0.4005 -0.0511 0.067 Uiso 1 1 calc R U . . .
H8C H 0.2051 0.4443 -0.0429 0.067 Uiso 1 1 calc R U . . .
C9 C 0.3211(4) 0.2361(3) -0.06915(17) 0.0380(8) Uani 1 1 d . . . . .
H9A H 0.3222 0.3118 -0.0885 0.057 Uiso 1 1 calc R U . . .
H9B H 0.2598 0.1923 -0.1109 0.057 Uiso 1 1 calc R U . . .
H9C H 0.4089 0.2045 -0.0584 0.057 Uiso 1 1 calc R U . . .
C10 C 0.3779(3) 0.0451(2) 0.0598(2) 0.0334(7) Uani 1 1 d . . . . .
H10A H 0.4628 0.0641 0.0515 0.050 Uiso 1 1 calc R U . . .
H10B H 0.3279 0.0010 0.0136 0.050 Uiso 1 1 calc R U . . .
H10C H 0.3911 0.0028 0.1104 0.050 Uiso 1 1 calc R U . . .
C11 C 0.0924(2) 0.7514(2) 0.16186(15) 0.0175(5) Uani 1 1 d . . . . .
H11 H 0.0635 0.7366 0.2088 0.021 Uiso 1 1 calc R U . . .
C12 C 0.0401(3) 0.8409(2) 0.11405(15) 0.0173(5) Uani 1 1 d . . . . .
H12 H -0.0225 0.8864 0.1286 0.021 Uiso 1 1 calc R U . . .
C13 C 0.0800(2) 0.8639(2) 0.04413(14) 0.0157(5) Uani 1 1 d . . . . .
C14 C 0.1708(2) 0.7917(2) 0.02571(15) 0.0173(5) Uani 1 1 d . . . . .
H14 H 0.1989 0.8027 -0.0220 0.021 Uiso 1 1 calc R U . . .
C15 C 0.2192(3) 0.7045(2) 0.07717(15) 0.0169(5) Uani 1 1 d . . . . .
H15 H 0.2811 0.6570 0.0639 0.020 Uiso 1 1 calc R U . . .
C16 C 0.0361(3) 0.9592(2) -0.00851(15) 0.0180(5) Uani 1 1 d . . . . .
H16 H 0.0605 0.9633 -0.0581 0.022 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 2.061(2) . ?
Cu1 P1 2.2109(7) . ?
Cu1 Cl1 2.2474(7) . ?
Cu1 P4 2.3154(7) 2_655 ?
Fe2 C3 2.096(3) . ?
Fe2 C4 2.097(2) . ?
Fe2 C2 2.100(3) . ?
Fe2 C5 2.107(3) . ?
Fe2 C1 2.108(3) . ?
Fe2 P4 2.3358(7) . ?
Fe2 P1 2.3409(7) . ?
Fe2 P2 2.3794(7) . ?
Fe2 P3 2.3849(7) . ?
Fe2 P5 2.3866(7) . ?
P1 P5 2.1081(9) . ?
P1 P2 2.1127(8) . ?
P2 P3 2.1158(9) . ?
P3 P4 2.1130(9) . ?
P4 P5 2.1052(9) . ?
P4 Cu1 2.3154(7) 2_645 ?
N1 C15 1.344(3) . ?
N1 C11 1.349(3) . ?
C1 C5 1.427(4) . ?
C1 C2 1.432(4) . ?
C1 C6 1.501(4) . ?
C2 C3 1.427(4) . ?
C2 C7 1.494(4) . ?
C3 C4 1.425(4) . ?
C3 C8 1.496(4) . ?
C4 C5 1.428(4) . ?
C4 C9 1.493(4) . ?
C5 C10 1.492(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(3) . ?
C13 C16 1.462(3) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C16 1.336(5) 3_575 ?
C16 H16 0.9500 . ?

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
N1 Cu1 P1 115.03(6) . . ?
N1 Cu1 Cl1 107.50(6) . . ?
P1 Cu1 Cl1 121.42(3) . . ?
N1 Cu1 P4 92.77(6) . 2_655 ?
P1 Cu1 P4 109.70(3) . 2_655 ?
Cl1 Cu1 P4 106.35(3) . 2_655 ?
C3 Fe2 C4 39.72(11) . . ?
C3 Fe2 C2 39.76(12) . . ?
C4 Fe2 C2 66.73(10) . . ?
C3 Fe2 C5 66.73(11) . . ?
C4 Fe2 C5 39.72(11) . . ?
C2 Fe2 C5 66.76(10) . . ?
C3 Fe2 C1 66.65(11) . . ?
C4 Fe2 C1 66.53(10) . . ?
C2 Fe2 C1 39.80(12) . . ?
C5 Fe2 C1 39.57(10) . . ?
C3 Fe2 P4 162.32(8) . . ?
C4 Fe2 P4 122.93(8) . . ?
C2 Fe2 P4 141.79(9) . . ?
C5 Fe2 P4 97.08(7) . . ?
C1 Fe2 P4 105.87(8) . . ?
C3 Fe2 P1 106.44(8) . . ?
C4 Fe2 P1 142.22(8) . . ?
C2 Fe2 P1 97.72(8) . . ?
C5 Fe2 P1 162.89(8) . . ?
C1 Fe2 P1 123.58(8) . . ?
P4 Fe2 P1 91.07(2) . . ?
C3 Fe2 P2 96.65(8) . . ?
C4 Fe2 P2 105.07(8) . . ?
C2 Fe2 P2 122.92(9) . . ?
C5 Fe2 P2 140.93(8) . . ?
C1 Fe2 P2 162.18(8) . . ?
P4 Fe2 P2 91.90(3) . . ?
P1 Fe2 P2 53.17(2) . . ?
C3 Fe2 P3 122.07(9) . . ?
C4 Fe2 P3 96.01(8) . . ?
C2 Fe2 P3 161.39(8) . . ?
C5 Fe2 P3 104.89(8) . . ?
C1 Fe2 P3 140.98(8) . . ?
P4 Fe2 P3 53.17(2) . . ?
P1 Fe2 P3 92.04(3) . . ?
P2 Fe2 P3 52.73(2) . . ?
C3 Fe2 P5 141.25(9) . . ?
C4 Fe2 P5 161.35(8) . . ?
C2 Fe2 P5 105.00(8) . . ?
C5 Fe2 P5 122.06(8) . . ?
C1 Fe2 P5 96.20(7) . . ?
P4 Fe2 P5 52.94(2) . . ?
P1 Fe2 P5 52.95(2) . . ?
P2 Fe2 P5 93.46(3) . . ?
P3 Fe2 P5 93.53(3) . . ?
P5 P1 P2 110.61(4) . . ?
P5 P1 Cu1 125.53(3) . . ?
P2 P1 Cu1 123.87(3) . . ?
P5 P1 Fe2 64.64(2) . . ?
P2 P1 Fe2 64.35(3) . . ?
Cu1 P1 Fe2 139.48(3) . . ?
P1 P2 P3 107.08(4) . . ?
P1 P2 Fe2 62.48(2) . . ?
P3 P2 Fe2 63.77(3) . . ?
P4 P3 P2 106.53(4) . . ?
P4 P3 Fe2 62.22(3) . . ?
P2 P3 Fe2 63.50(3) . . ?
P5 P4 P3 111.00(4) . . ?
P5 P4 Cu1 117.80(3) . 2_645 ?
P3 P4 Cu1 129.34(3) . 2_645 ?
P5 P4 Fe2 64.77(3) . . ?
P3 P4 Fe2 64.61(3) . . ?
Cu1 P4 Fe2 151.00(3) 2_645 . ?
P4 P5 P1 104.77(3) . . ?
P4 P5 Fe2 62.29(2) . . ?
P1 P5 Fe2 62.41(2) . . ?
C15 N1 C11 117.4(2) . . ?
C15 N1 Cu1 123.60(17) . . ?
C11 N1 Cu1 116.92(16) . . ?
C5 C1 C2 108.1(2) . . ?
C5 C1 C6 127.0(3) . . ?
C2 C1 C6 124.8(3) . . ?
C5 C1 Fe2 70.17(15) . . ?
C2 C1 Fe2 69.80(16) . . ?
C6 C1 Fe2 128.6(2) . . ?
C3 C2 C1 107.8(2) . . ?
C3 C2 C7 126.8(3) . . ?
C1 C2 C7 125.2(3) . . ?
C3 C2 Fe2 69.99(15) . . ?
C1 C2 Fe2 70.40(15) . . ?
C7 C2 Fe2 129.1(2) . . ?
C4 C3 C2 108.1(2) . . ?
C4 C3 C8 126.0(3) . . ?
C2 C3 C8 125.9(3) . . ?
C4 C3 Fe2 70.15(15) . . ?
C2 C3 Fe2 70.26(15) . . ?
C8 C3 Fe2 127.9(2) . . ?
C3 C4 C5 108.3(2) . . ?
C3 C4 C9 127.2(3) . . ?
C5 C4 C9 124.4(3) . . ?
C3 C4 Fe2 70.12(14) . . ?
C5 C4 Fe2 70.52(14) . . ?
C9 C4 Fe2 128.8(2) . . ?
C1 C5 C4 107.8(2) . . ?
C1 C5 C10 126.6(3) . . ?
C4 C5 C10 125.6(3) . . ?
C1 C5 Fe2 70.26(15) . . ?
C4 C5 Fe2 69.76(15) . . ?
C10 C5 Fe2 128.16(19) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 123.3(2) . . ?
N1 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C11 C12 C13 119.5(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 117.0(2) . . ?
C12 C13 C16 124.1(2) . . ?
C14 C13 C16 118.9(2) . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N1 C15 C14 122.9(2) . . ?
N1 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C16 C16 C13 124.3(3) 3_575 . ?
C16 C16 H16 117.9 3_575 . ?
C13 C16 H16 117.9 . . ?

_refine_diff_density_max         0.695
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.089

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2017_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1583105'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     '[(Cu Cl)2 (Cp* Fe P5) (C10 N8 N2)] * C H2 Cl2'
_chemical_formula_moiety         'C20 H23 Cl2 Cu2 Fe N2 P5, C H2 Cl2'
_chemical_formula_sum            'C21 H25 Cl4 Cu2 Fe N2 P5'
_chemical_formula_weight         785.01

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'
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'
Cl Cl 0.3639 0.7018 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4625(2)
_cell_length_b                   12.2860(2)
_cell_length_c                   17.1230(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.6290(10)
_cell_angle_gamma                90
_cell_volume                     2990.32(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10593
_cell_measurement_theta_min      3.6590
_cell_measurement_theta_max      67.1010

_exptl_crystal_description       lath
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.1675
_exptl_crystal_size_mid          0.0572
_exptl_crystal_size_min          0.0478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    11.444
_shelx_estimated_absorpt_T_min   0.249
_shelx_estimated_absorpt_T_max   0.610
_exptl_absorpt_correction_T_min  0.256
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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.
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3546
_diffrn_reflns_number            23535
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.682
_diffrn_reflns_theta_max         67.034
_diffrn_reflns_theta_full        67.034
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5284
_reflns_number_gt                4590
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 1.2.7 Alpha (Dolomanov, 2009)'
_computing_publication_material  'Olex2 1.2.7 Alpha (Dolomanov, 2009)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+4.0710P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5284
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cu2 Cu 0.09995(3) 0.19586(4) 0.32733(3) 0.01748(12) Uani 1 1 d . . . . .
Cu1 Cu 0.22590(3) 0.31180(4) 0.45826(2) 0.01647(11) Uani 1 1 d . . . . .
Fe1 Fe 0.38153(3) 0.14719(4) 0.66138(3) 0.01460(12) Uani 1 1 d . . . . .
Cl2 Cl 0.25917(5) 0.25092(6) 0.33483(4) 0.01797(15) Uani 1 1 d . . . . .
Cl1 Cl 0.06843(5) 0.25331(6) 0.45297(4) 0.01721(15) Uani 1 1 d . . . . .
P2 P 0.34279(5) 0.26250(7) 0.55136(5) 0.01888(17) Uani 1 1 d . . . . .
P4 P 0.53749(5) 0.12582(7) 0.64105(5) 0.02310(18) Uani 1 1 d . . . . .
P3 P 0.43237(5) 0.13029(7) 0.53728(5) 0.02213(18) Uani 1 1 d . . . . .
P1 P 0.38833(6) 0.34094(7) 0.66108(5) 0.02213(18) Uani 1 1 d . . . . .
P5 P 0.51134(5) 0.25729(7) 0.71422(5) 0.02047(18) Uani 1 1 d . . . . .
N2 N 0.11979(16) 1.0340(2) 0.35160(14) 0.0159(5) Uani 1 1 d . . . . .
N1 N 0.20208(16) 0.4727(2) 0.43478(14) 0.0160(5) Uani 1 1 d . . . . .
C2 C 0.3192(2) 0.1236(3) 0.76097(18) 0.0224(7) Uani 1 1 d . . . . .
C1 C 0.2489(2) 0.1249(3) 0.68998(18) 0.0217(7) Uani 1 1 d . . . . .
C4 C 0.3516(2) -0.0166(3) 0.6799(2) 0.0237(7) Uani 1 1 d . . . . .
C11 C 0.2338(2) 0.5226(3) 0.37477(18) 0.0194(6) Uani 1 1 d . . . . .
H11A H 0.2690 0.4811 0.3436 0.023 Uiso 1 1 calc R U . . .
C3 C 0.3828(2) 0.0360(3) 0.75448(19) 0.0220(7) Uani 1 1 d . . . . .
Cl12 Cl 0.50154(8) 0.60852(9) 0.68944(6) 0.0483(3) Uani 1 1 d . . . . .
Cl11 Cl 0.40814(8) 0.62361(11) 0.52448(7) 0.0572(3) Uani 1 1 d . . . . .
C13 C 0.16580(19) 0.6941(2) 0.40054(17) 0.0153(6) Uani 1 1 d . . . . .
C18 C 0.14876(19) 0.8110(2) 0.38365(17) 0.0149(6) Uani 1 1 d . . . . .
C19 C 0.2112(2) 0.8725(2) 0.34798(18) 0.0172(6) Uani 1 1 d . . . . .
H19A H 0.2648 0.8390 0.3336 0.021 Uiso 1 1 calc R U . . .
C20 C 0.1945(2) 0.9813(3) 0.33398(18) 0.0198(6) Uani 1 1 d . . . . .
H20A H 0.2383 1.0216 0.3105 0.024 Uiso 1 1 calc R U . . .
C16 C 0.0597(2) 0.9755(3) 0.38596(18) 0.0179(6) Uani 1 1 d . . . . .
H16A H 0.0062 1.0112 0.3989 0.021 Uiso 1 1 calc R U . . .
C15 C 0.1509(2) 0.5330(3) 0.47631(18) 0.0191(6) Uani 1 1 d . . . . .
H15A H 0.1270 0.4990 0.5183 0.023 Uiso 1 1 calc R U . . .
C12 C 0.2175(2) 0.6310(3) 0.35648(18) 0.0198(6) Uani 1 1 d . . . . .
H12A H 0.2417 0.6627 0.3138 0.024 Uiso 1 1 calc R U . . .
C14 C 0.1311(2) 0.6417(3) 0.46147(18) 0.0182(6) Uani 1 1 d . . . . .
H14A H 0.0941 0.6806 0.4925 0.022 Uiso 1 1 calc R U . . .
C7 C 0.3224(2) 0.1989(3) 0.82965(19) 0.0292(8) Uani 1 1 d . . . . .
H7A H 0.2796 0.1726 0.8636 0.044 Uiso 1 1 calc R U . . .
H7B H 0.3032 0.2719 0.8101 0.044 Uiso 1 1 calc R U . . .
H7C H 0.3867 0.2016 0.8604 0.044 Uiso 1 1 calc R U . . .
C17 C 0.0717(2) 0.8661(2) 0.40345(18) 0.0171(6) Uani 1 1 d . . . . .
H17A H 0.0279 0.8285 0.4287 0.021 Uiso 1 1 calc R U . . .
C6 C 0.1678(2) 0.2025(3) 0.6734(2) 0.0302(8) Uani 1 1 d . . . . .
H6A H 0.1161 0.1751 0.6978 0.045 Uiso 1 1 calc R U . . .
H6B H 0.1465 0.2091 0.6159 0.045 Uiso 1 1 calc R U . . .
H6C H 0.1877 0.2740 0.6958 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2686(2) 0.0378(3) 0.64035(19) 0.0221(7) Uani 1 1 d . . . . .
C9 C 0.3962(3) -0.1140(3) 0.6494(2) 0.0341(8) Uani 1 1 d . . . . .
H9A H 0.3696 -0.1805 0.6678 0.051 Uiso 1 1 calc R U . . .
H9B H 0.4643 -0.1125 0.6692 0.051 Uiso 1 1 calc R U . . .
H9C H 0.3840 -0.1127 0.5912 0.051 Uiso 1 1 calc R U . . .
C8 C 0.4640(2) 0.0028(3) 0.8171(2) 0.0280(8) Uani 1 1 d . . . . .
H8A H 0.4431 -0.0517 0.8519 0.042 Uiso 1 1 calc R U . . .
H8B H 0.4887 0.0666 0.8485 0.042 Uiso 1 1 calc R U . . .
H8C H 0.5136 -0.0284 0.7919 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2096(2) 0.0061(3) 0.5626(2) 0.0294(8) Uani 1 1 d . . . . .
H10A H 0.1634 -0.0486 0.5715 0.044 Uiso 1 1 calc R U . . .
H10B H 0.2500 -0.0242 0.5279 0.044 Uiso 1 1 calc R U . . .
H10C H 0.1768 0.0704 0.5374 0.044 Uiso 1 1 calc R U . . .
C1S C 0.5148(3) 0.6215(5) 0.5921(3) 0.0597(14) Uani 1 1 d . . . . .
H1SA H 0.5533 0.5601 0.5787 0.072 Uiso 1 1 calc R U . . .
H1SB H 0.5495 0.6896 0.5864 0.072 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu2 N2 2.041(3) 1_545 ?
Cu2 P5 2.1931(9) 4_565 ?
Cu2 Cl2 2.3806(8) . ?
Cu2 Cl1 2.3866(8) . ?
Cu2 Cu1 2.9777(6) . ?
Cu1 N1 2.034(2) . ?
Cu1 P2 2.1844(9) . ?
Cu1 Cl2 2.3734(8) . ?
Cu1 Cl1 2.3738(8) . ?
Fe1 C1 2.084(3) . ?
Fe1 C2 2.091(3) . ?
Fe1 C5 2.095(3) . ?
Fe1 C4 2.095(3) . ?
Fe1 C3 2.097(3) . ?
Fe1 P2 2.3411(9) . ?
Fe1 P5 2.3551(9) . ?
Fe1 P4 2.3596(9) . ?
Fe1 P3 2.3824(9) . ?
Fe1 P1 2.3824(10) . ?
P2 P1 2.1061(12) . ?
P2 P3 2.1191(12) . ?
P4 P3 2.1154(11) . ?
P4 P5 2.1205(12) . ?
P1 P5 2.1100(12) . ?
P5 Cu2 2.1931(9) 4_666 ?
N2 C20 1.341(4) . ?
N2 C16 1.344(4) . ?
N2 Cu2 2.041(3) 1_565 ?
N1 C15 1.340(4) . ?
N1 C11 1.347(4) . ?
C2 C3 1.434(5) . ?
C2 C1 1.434(4) . ?
C2 C7 1.490(5) . ?
C1 C5 1.428(5) . ?
C1 C6 1.497(5) . ?
C4 C3 1.429(5) . ?
C4 C5 1.431(4) . ?
C4 C9 1.498(5) . ?
C11 C12 1.379(4) . ?
C11 H11A 0.9500 . ?
C3 C8 1.494(4) . ?
Cl12 C1S 1.720(5) . ?
Cl11 C1S 1.750(4) . ?
C13 C12 1.392(4) . ?
C13 C14 1.396(4) . ?
C13 C18 1.477(4) . ?
C18 C17 1.398(4) . ?
C18 C19 1.401(4) . ?
C19 C20 1.372(4) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C16 C17 1.381(4) . ?
C16 H16A 0.9500 . ?
C15 C14 1.380(4) . ?
C15 H15A 0.9500 . ?
C12 H12A 0.9500 . ?
C14 H14A 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C17 H17A 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 C10 1.494(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

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
N2 Cu2 P5 118.22(7) 1_545 4_565 ?
N2 Cu2 Cl2 99.65(7) 1_545 . ?
P5 Cu2 Cl2 112.02(3) 4_565 . ?
N2 Cu2 Cl1 98.49(7) 1_545 . ?
P5 Cu2 Cl1 122.74(3) 4_565 . ?
Cl2 Cu2 Cl1 102.18(3) . . ?
N2 Cu2 Cu1 105.62(7) 1_545 . ?
P5 Cu2 Cu1 135.73(3) 4_565 . ?
Cl2 Cu2 Cu1 51.11(2) . . ?
Cl1 Cu2 Cu1 51.09(2) . . ?
N1 Cu1 P2 119.59(7) . . ?
N1 Cu1 Cl2 100.66(7) . . ?
P2 Cu1 Cl2 107.81(3) . . ?
N1 Cu1 Cl1 99.23(7) . . ?
P2 Cu1 Cl1 123.49(3) . . ?
Cl2 Cu1 Cl1 102.78(3) . . ?
N1 Cu1 Cu2 104.97(7) . . ?
P2 Cu1 Cu2 134.46(3) . . ?
Cl2 Cu1 Cu2 51.33(2) . . ?
Cl1 Cu1 Cu2 51.47(2) . . ?
C1 Fe1 C2 40.18(11) . . ?
C1 Fe1 C5 39.98(13) . . ?
C2 Fe1 C5 67.14(13) . . ?
C1 Fe1 C4 67.27(13) . . ?
C2 Fe1 C4 67.14(13) . . ?
C5 Fe1 C4 39.93(12) . . ?
C1 Fe1 C3 67.38(12) . . ?
C2 Fe1 C3 40.04(13) . . ?
C5 Fe1 C3 67.04(12) . . ?
C4 Fe1 C3 39.85(13) . . ?
C1 Fe1 P2 100.05(9) . . ?
C2 Fe1 P2 131.68(9) . . ?
C5 Fe1 P2 100.77(9) . . ?
C4 Fe1 P2 132.66(9) . . ?
C3 Fe1 P2 166.72(9) . . ?
C1 Fe1 P5 133.50(10) . . ?
C2 Fe1 P5 101.49(9) . . ?
C5 Fe1 P5 167.35(9) . . ?
C4 Fe1 P5 131.75(9) . . ?
C3 Fe1 P5 100.80(9) . . ?
P2 Fe1 P5 90.98(3) . . ?
C1 Fe1 P4 165.18(10) . . ?
C2 Fe1 P4 132.27(9) . . ?
C5 Fe1 P4 129.75(10) . . ?
C4 Fe1 P4 98.35(9) . . ?
C3 Fe1 P4 99.50(9) . . ?
P2 Fe1 P4 92.41(3) . . ?
P5 Fe1 P4 53.46(3) . . ?
C1 Fe1 P3 130.33(9) . . ?
C2 Fe1 P3 164.99(10) . . ?
C5 Fe1 P3 98.62(9) . . ?
C4 Fe1 P3 99.06(10) . . ?
C3 Fe1 P3 131.33(10) . . ?
P2 Fe1 P3 53.30(3) . . ?
P5 Fe1 P3 92.14(3) . . ?
P4 Fe1 P3 52.98(3) . . ?
C1 Fe1 P1 99.89(10) . . ?
C2 Fe1 P1 99.45(10) . . ?
C5 Fe1 P1 132.23(10) . . ?
C4 Fe1 P1 165.92(10) . . ?
C3 Fe1 P1 131.15(10) . . ?
P2 Fe1 P1 52.95(3) . . ?
P5 Fe1 P1 52.89(3) . . ?
P4 Fe1 P1 94.01(3) . . ?
P3 Fe1 P1 93.76(3) . . ?
Cu1 Cl2 Cu2 77.56(3) . . ?
Cu1 Cl1 Cu2 77.44(2) . . ?
P1 P2 P3 110.80(5) . . ?
P1 P2 Cu1 126.64(5) . . ?
P3 P2 Cu1 122.45(4) . . ?
P1 P2 Fe1 64.53(3) . . ?
P3 P2 Fe1 64.35(3) . . ?
Cu1 P2 Fe1 142.48(4) . . ?
P3 P4 P5 107.32(5) . . ?
P3 P4 Fe1 64.06(3) . . ?
P5 P4 Fe1 63.16(3) . . ?
P4 P3 P2 106.50(5) . . ?
P4 P3 Fe1 62.95(3) . . ?
P2 P3 Fe1 62.35(3) . . ?
P2 P1 P5 105.18(5) . . ?
P2 P1 Fe1 62.52(3) . . ?
P5 P1 Fe1 62.89(3) . . ?
P1 P5 P4 110.14(5) . . ?
P1 P5 Cu2 124.19(5) . 4_666 ?
P4 P5 Cu2 125.66(4) . 4_666 ?
P1 P5 Fe1 64.22(3) . . ?
P4 P5 Fe1 63.38(3) . . ?
Cu2 P5 Fe1 141.69(4) 4_666 . ?
C20 N2 C16 117.0(3) . . ?
C20 N2 Cu2 120.9(2) . 1_565 ?
C16 N2 Cu2 122.2(2) . 1_565 ?
C15 N1 C11 116.9(3) . . ?
C15 N1 Cu1 121.5(2) . . ?
C11 N1 Cu1 121.5(2) . . ?
C3 C2 C1 107.9(3) . . ?
C3 C2 C7 126.9(3) . . ?
C1 C2 C7 125.2(3) . . ?
C3 C2 Fe1 70.21(17) . . ?
C1 C2 Fe1 69.65(17) . . ?
C7 C2 Fe1 127.1(2) . . ?
C5 C1 C2 107.9(3) . . ?
C5 C1 C6 126.9(3) . . ?
C2 C1 C6 125.2(3) . . ?
C5 C1 Fe1 70.43(17) . . ?
C2 C1 Fe1 70.17(17) . . ?
C6 C1 Fe1 126.5(2) . . ?
C3 C4 C5 108.1(3) . . ?
C3 C4 C9 126.0(3) . . ?
C5 C4 C9 125.9(3) . . ?
C3 C4 Fe1 70.14(18) . . ?
C5 C4 Fe1 70.02(18) . . ?
C9 C4 Fe1 126.9(2) . . ?
N1 C11 C12 123.0(3) . . ?
N1 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C4 C3 C2 107.9(3) . . ?
C4 C3 C8 126.5(3) . . ?
C2 C3 C8 125.5(3) . . ?
C4 C3 Fe1 70.01(18) . . ?
C2 C3 Fe1 69.75(17) . . ?
C8 C3 Fe1 128.3(2) . . ?
C12 C13 C14 116.8(3) . . ?
C12 C13 C18 121.5(3) . . ?
C14 C13 C18 121.7(3) . . ?
C17 C18 C19 116.9(3) . . ?
C17 C18 C13 122.3(3) . . ?
C19 C18 C13 120.8(3) . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
N2 C20 C19 123.7(3) . . ?
N2 C20 H20A 118.2 . . ?
C19 C20 H20A 118.2 . . ?
N2 C16 C17 123.4(3) . . ?
N2 C16 H16A 118.3 . . ?
C17 C16 H16A 118.3 . . ?
N1 C15 C14 123.6(3) . . ?
N1 C15 H15A 118.2 . . ?
C14 C15 H15A 118.2 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C17 C18 119.5(3) . . ?
C16 C17 H17A 120.3 . . ?
C18 C17 H17A 120.3 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C5 C4 108.1(3) . . ?
C1 C5 C10 125.6(3) . . ?
C4 C5 C10 126.2(3) . . ?
C1 C5 Fe1 69.59(17) . . ?
C4 C5 Fe1 70.05(17) . . ?
C10 C5 Fe1 128.2(2) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Cl12 C1S Cl11 113.6(2) . . ?
Cl12 C1S H1SA 108.8 . . ?
Cl11 C1S H1SA 108.8 . . ?
Cl12 C1S H1SB 108.8 . . ?
Cl11 C1S H1SB 108.8 . . ?
H1SA C1S H1SB 107.7 . . ?

_refine_diff_density_max         1.075
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.086

