# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_md5
_database_code_depnum_ccdc_archive 'CCDC 1838560'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H52 Cl2 Cu2 Fe2 N2 O2 P2'
_chemical_formula_sum            'C54 H52 Cl2 Cu2 Fe2 N2 O2 P2'
_chemical_formula_weight         1132.59

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'
O O 0.0106 0.0060 '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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.60220(10)
_cell_length_b                   10.3705(2)
_cell_length_c                   14.6183(2)
_cell_angle_alpha                72.2224(6)
_cell_angle_beta                 77.6107(6)
_cell_angle_gamma                77.8137(6)
_cell_volume                     1197.94(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_F_000             580
_exptl_absorpt_coefficient_mu    1.692
_shelx_estimated_absorpt_T_min   0.597
_shelx_estimated_absorpt_T_max   0.773
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_T_max  0.774

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17883
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.482
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5508
_reflns_number_gt                5010
_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       'Bruker Instrument Service v2014.11.0.1'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0310P)²+0.6014P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     directr
_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         5508
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0613
_refine_ls_wR_factor_gt          0.0593
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Cu Cu 0.41683(2) 0.00324(2) 0.41627(2) 0.01730(6) Uani 1 1 d . . . . .
Cl Cl 0.33736(4) 0.12615(4) 0.53589(3) 0.02030(8) Uani 1 1 d . . . . .
Fe Fe 0.46269(3) -0.17253(2) 0.18268(2) 0.01483(6) Uani 1 1 d . . . . .
P P 0.41754(4) 0.11990(4) 0.26307(3) 0.01230(8) Uani 1 1 d . . . . .
C1 C 0.35125(17) 0.01200(14) 0.20711(10) 0.0128(3) Uani 1 1 d . . . . .
C2 C 0.25572(17) -0.09630(14) 0.25796(10) 0.0143(3) Uani 1 1 d . . . . .
C3 C 0.21921(18) -0.14990(15) 0.18680(11) 0.0179(3) Uani 1 1 d . . . . .
H3 H 0.157332 -0.221187 0.199889 0.021 Uiso 1 1 calc R U . . .
C4 C 0.29137(18) -0.07817(15) 0.09358(11) 0.0178(3) Uani 1 1 d . . . . .
H4 H 0.286745 -0.093499 0.033447 0.021 Uiso 1 1 calc R U . . .
C5 C 0.37196(17) 0.02079(14) 0.10554(10) 0.0150(3) Uani 1 1 d . . . . .
H5 H 0.430102 0.082690 0.054453 0.018 Uiso 1 1 calc R U . . .
C6 C 0.6615(2) -0.23706(18) 0.25051(13) 0.0297(4) Uani 1 1 d . . . . .
H6 H 0.691012 -0.194256 0.291804 0.036 Uiso 1 1 calc R U . . .
C7 C 0.5629(2) -0.34041(18) 0.28003(12) 0.0330(4) Uani 1 1 d . . . . .
H7 H 0.513869 -0.378728 0.344826 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5496(2) -0.37712(17) 0.19674(14) 0.0302(4) Uani 1 1 d . . . . .
H8 H 0.490475 -0.444282 0.195753 0.036 Uiso 1 1 calc R U . . .
C9 C 0.6401(2) -0.29581(16) 0.11511(12) 0.0242(4) Uani 1 1 d . . . . .
H9 H 0.652575 -0.299130 0.049664 0.029 Uiso 1 1 calc R U . . .
C10 C 0.70866(19) -0.20875(17) 0.14789(13) 0.0247(3) Uani 1 1 d . . . . .
H10 H 0.774550 -0.143008 0.108302 0.030 Uiso 1 1 calc R U . . .
O11 O 0.11965(15) -0.25365(12) 0.38639(8) 0.0251(3) Uani 1 1 d . . . . .
C12 C 0.21429(17) -0.15558(14) 0.36311(11) 0.0156(3) Uani 1 1 d . . . . .
N13 N 0.25849(15) -0.12932(13) 0.43253(9) 0.0163(3) Uani 1 1 d . . . . .
C14 C 0.19235(19) -0.22529(16) 0.52592(11) 0.0208(3) Uani 1 1 d . . . . .
C15 C 0.0863(3) -0.2971(2) 0.49185(13) 0.0382(5) Uani 1 1 d . . . . .
H15A H 0.113670 -0.397885 0.516128 0.046 Uiso 1 1 calc R U . . .
H15B H -0.029063 -0.269370 0.515626 0.046 Uiso 1 1 calc R U . . .
C16 C 0.0917(3) -0.1465(2) 0.59527(14) 0.0463(6) Uani 1 1 d . . . . .
H16A H 0.156366 -0.087051 0.606424 0.069 Uiso 1 1 calc R U . . .
H16B H 0.055729 -0.210871 0.657259 0.069 Uiso 1 1 calc R U . . .
H16C H -0.002354 -0.090239 0.567182 0.069 Uiso 1 1 calc R U . . .
C17 C 0.3306(3) -0.3216(3) 0.5700(2) 0.0677(9) Uani 1 1 d . . . . .
H17A H 0.392408 -0.373129 0.524251 0.102 Uiso 1 1 calc R U . . .
H17B H 0.288777 -0.385598 0.630639 0.102 Uiso 1 1 calc R U . . .
H17C H 0.400642 -0.268959 0.583750 0.102 Uiso 1 1 calc R U . . .
C21 C 0.26618(17) 0.27470(14) 0.24253(10) 0.0140(3) Uani 1 1 d . . . . .
C22 C 0.16137(18) 0.30806(15) 0.17502(11) 0.0180(3) Uani 1 1 d . . . . .
H22 H 0.169191 0.250331 0.134222 0.022 Uiso 1 1 calc R U . . .
C23 C 0.04550(19) 0.42525(16) 0.16706(12) 0.0230(3) Uani 1 1 d . . . . .
H23 H -0.026578 0.446518 0.121678 0.028 Uiso 1 1 calc R U . . .
C24 C 0.0353(2) 0.51103(16) 0.22539(13) 0.0255(4) Uani 1 1 d . . . . .
H24 H -0.043488 0.591281 0.219796 0.031 Uiso 1 1 calc R U . . .
C25 C 0.1400(2) 0.47953(16) 0.29179(12) 0.0240(3) Uani 1 1 d . . . . .
H25 H 0.133680 0.538964 0.331126 0.029 Uiso 1 1 calc R U . . .
C26 C 0.25429(19) 0.36146(15) 0.30120(11) 0.0189(3) Uani 1 1 d . . . . .
H26 H 0.324531 0.339718 0.347672 0.023 Uiso 1 1 calc R U . . .
C27 C 0.59275(17) 0.17739(15) 0.17476(10) 0.0154(3) Uani 1 1 d . . . . .
C28 C 0.74490(19) 0.10363(17) 0.18990(12) 0.0220(3) Uani 1 1 d . . . . .
H28 H 0.755494 0.028354 0.246066 0.026 Uiso 1 1 calc R U . . .
C29 C 0.8814(2) 0.13961(18) 0.12322(13) 0.0269(4) Uani 1 1 d . . . . .
H29 H 0.984158 0.086976 0.132939 0.032 Uiso 1 1 calc R U . . .
C30 C 0.8677(2) 0.25166(18) 0.04298(13) 0.0253(4) Uani 1 1 d . . . . .
H30 H 0.961115 0.275843 -0.002365 0.030 Uiso 1 1 calc R U . . .
C31 C 0.7183(2) 0.32869(17) 0.02855(12) 0.0231(3) Uani 1 1 d . . . . .
H31 H 0.709412 0.406730 -0.025993 0.028 Uiso 1 1 calc R U . . .
C32 C 0.58087(18) 0.29172(16) 0.09411(11) 0.0184(3) Uani 1 1 d . . . . .
H32 H 0.478416 0.344625 0.083871 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
Cu N13 2.0624(13) . ?
Cu P 2.1959(4) . ?
Cu Cl 2.3716(4) 2_656 ?
Cu Cl 2.3728(4) . ?
Fe C2 2.0254(14) . ?
Fe C7 2.0444(17) . ?
Fe C3 2.0475(16) . ?
Fe C10 2.0484(16) . ?
Fe C6 2.0486(17) . ?
Fe C1 2.0505(13) . ?
Fe C8 2.0573(16) . ?
Fe C5 2.0583(14) . ?
Fe C9 2.0589(15) . ?
Fe C4 2.0646(15) . ?
P C1 1.8097(15) . ?
P C21 1.8313(14) . ?
P C27 1.8352(15) . ?
C1 C5 1.4336(19) . ?
C1 C2 1.452(2) . ?
C2 C3 1.434(2) . ?
C2 C12 1.466(2) . ?
C3 C4 1.417(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.414(3) . ?
C6 C10 1.422(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.415(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.415(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
O11 C12 1.3537(18) . ?
O11 C15 1.450(2) . ?
C12 N13 1.275(2) . ?
N13 C14 1.5014(18) . ?
C14 C17 1.504(3) . ?
C14 C16 1.509(2) . ?
C14 C15 1.531(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C22 1.396(2) . ?
C21 C26 1.396(2) . ?
C22 C23 1.391(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.395(2) . ?
C27 C32 1.398(2) . ?
C28 C29 1.393(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(2) . ?
C31 H31 0.9500 . ?
C32 H32 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
N13 Cu P 101.09(4) . . ?
N13 Cu Cl 108.90(4) . 2_656 ?
P Cu Cl 118.410(15) . 2_656 ?
N13 Cu Cl 111.09(3) . . ?
P Cu Cl 117.997(15) . . ?
Cl Cu Cl 99.451(13) 2_656 . ?
Cu Cl Cu 80.549(13) 2_656 . ?
C2 Fe C7 105.81(6) . . ?
C2 Fe C3 41.23(6) . . ?
C7 Fe C3 116.60(7) . . ?
C2 Fe C10 152.63(7) . . ?
C7 Fe C10 68.02(7) . . ?
C3 Fe C10 165.85(6) . . ?
C2 Fe C6 117.36(6) . . ?
C7 Fe C6 40.42(8) . . ?
C3 Fe C6 150.88(7) . . ?
C10 Fe C6 40.61(7) . . ?
C2 Fe C1 41.72(6) . . ?
C7 Fe C1 127.20(6) . . ?
C3 Fe C1 69.47(6) . . ?
C10 Fe C1 119.52(6) . . ?
C6 Fe C1 108.12(6) . . ?
C2 Fe C8 125.59(6) . . ?
C7 Fe C8 40.36(8) . . ?
C3 Fe C8 106.31(7) . . ?
C10 Fe C8 67.91(7) . . ?
C6 Fe C8 67.98(8) . . ?
C1 Fe C8 164.66(7) . . ?
C2 Fe C5 68.94(6) . . ?
C7 Fe C5 166.56(7) . . ?
C3 Fe C5 68.20(6) . . ?
C10 Fe C5 110.59(6) . . ?
C6 Fe C5 129.87(7) . . ?
C1 Fe C5 40.84(5) . . ?
C8 Fe C5 152.67(7) . . ?
C2 Fe C9 164.05(7) . . ?
C7 Fe C9 67.73(7) . . ?
C3 Fe C9 127.14(7) . . ?
C10 Fe C9 40.31(7) . . ?
C6 Fe C9 67.91(7) . . ?
C1 Fe C9 153.66(6) . . ?
C8 Fe C9 40.24(7) . . ?
C5 Fe C9 120.52(6) . . ?
C2 Fe C4 68.77(6) . . ?
C7 Fe C4 150.71(8) . . ?
C3 Fe C4 40.32(6) . . ?
C10 Fe C4 129.72(7) . . ?
C6 Fe C4 167.87(7) . . ?
C1 Fe C4 68.85(6) . . ?
C8 Fe C4 118.08(7) . . ?
C5 Fe C4 40.40(6) . . ?
C9 Fe C4 109.25(6) . . ?
C1 P C21 102.67(7) . . ?
C1 P C27 102.39(6) . . ?
C21 P C27 101.93(6) . . ?
C1 P Cu 105.52(5) . . ?
C21 P Cu 114.90(5) . . ?
C27 P Cu 126.50(5) . . ?
C5 C1 C2 106.49(12) . . ?
C5 C1 P 127.88(11) . . ?
C2 C1 P 125.52(10) . . ?
C5 C1 Fe 69.87(8) . . ?
C2 C1 Fe 68.21(7) . . ?
P C1 Fe 129.62(8) . . ?
C3 C2 C1 108.01(12) . . ?
C3 C2 C12 123.25(13) . . ?
C1 C2 C12 128.44(13) . . ?
C3 C2 Fe 70.21(8) . . ?
C1 C2 Fe 70.07(8) . . ?
C12 C2 Fe 120.46(10) . . ?
C4 C3 C2 108.21(13) . . ?
C4 C3 Fe 70.49(9) . . ?
C2 C3 Fe 68.56(8) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe C3 H3 126.6 . . ?
C3 C4 C5 108.26(13) . . ?
C3 C4 Fe 69.19(9) . . ?
C5 C4 Fe 69.56(8) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe C4 H4 126.9 . . ?
C4 C5 C1 109.02(13) . . ?
C4 C5 Fe 70.04(8) . . ?
C1 C5 Fe 69.29(8) . . ?
C4 C5 H5 125.5 . . ?
C1 C5 H5 125.5 . . ?
Fe C5 H5 126.8 . . ?
C7 C6 C10 107.66(16) . . ?
C7 C6 Fe 69.63(10) . . ?
C10 C6 Fe 69.69(10) . . ?
C7 C6 H6 126.2 . . ?
C10 C6 H6 126.2 . . ?
Fe C6 H6 126.1 . . ?
C6 C7 C8 108.46(15) . . ?
C6 C7 Fe 69.95(10) . . ?
C8 C7 Fe 70.31(10) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
Fe C7 H7 125.5 . . ?
C7 C8 C9 107.75(16) . . ?
C7 C8 Fe 69.33(9) . . ?
C9 C8 Fe 69.94(9) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Fe C8 H8 126.2 . . ?
C10 C9 C8 108.19(15) . . ?
C10 C9 Fe 69.45(9) . . ?
C8 C9 Fe 69.82(9) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe C9 H9 126.4 . . ?
C9 C10 C6 107.93(16) . . ?
C9 C10 Fe 70.24(9) . . ?
C6 C10 Fe 69.70(10) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe C10 H10 125.6 . . ?
C12 O11 C15 105.96(12) . . ?
N13 C12 O11 117.83(13) . . ?
N13 C12 C2 128.84(14) . . ?
O11 C12 C2 113.31(13) . . ?
C12 N13 C14 107.58(12) . . ?
C12 N13 Cu 125.38(10) . . ?
C14 N13 Cu 126.58(10) . . ?
N13 C14 C17 108.72(14) . . ?
N13 C14 C16 110.74(13) . . ?
C17 C14 C16 111.1(2) . . ?
N13 C14 C15 102.45(13) . . ?
C17 C14 C15 113.13(19) . . ?
C16 C14 C15 110.41(16) . . ?
O11 C15 C14 105.47(13) . . ?
O11 C15 H15A 110.6 . . ?
C14 C15 H15A 110.6 . . ?
O11 C15 H15B 110.6 . . ?
C14 C15 H15B 110.6 . . ?
H15A C15 H15B 108.8 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C26 119.05(13) . . ?
C22 C21 P 124.38(11) . . ?
C26 C21 P 116.55(11) . . ?
C23 C22 C21 120.48(14) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 119.98(16) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.92(14) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.38(15) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.19(15) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C28 C27 C32 118.76(14) . . ?
C28 C27 P 118.03(12) . . ?
C32 C27 P 123.20(11) . . ?
C29 C28 C27 120.43(15) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.18(16) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.12(15) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C32 119.96(15) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.48(15) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?

_refine_diff_density_max         0.388
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_md7
_database_code_depnum_ccdc_archive 'CCDC 1838562'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H52 Cu2 Fe2 I2 N2 O2 P2'
_chemical_formula_sum            'C54 H52 Cu2 Fe2 I2 N2 O2 P2'
_chemical_formula_weight         1315.49

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.8304(3)
_cell_length_b                   10.1402(3)
_cell_length_c                   14.1354(3)
_cell_angle_alpha                93.4567(10)
_cell_angle_beta                 104.9289(10)
_cell_angle_gamma                111.6134(10)
_cell_volume                     1246.73(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8133
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.55

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    2.757
_shelx_estimated_absorpt_T_min   0.421
_shelx_estimated_absorpt_T_max   0.699
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_T_max  0.699

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12916
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.193
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5719
_reflns_number_gt                4980
_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       'Bruker Instrument Service v2014.11.0.1'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0222P)²+0.3733P] 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         5719
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0560
_refine_ls_wR_factor_gt          0.0531
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Cu Cu 0.65423(3) 0.00795(3) 0.57686(2) 0.01628(7) Uani 1 1 d . . . . .
I I 0.63301(2) 0.16621(2) 0.43520(2) 0.01955(5) Uani 1 1 d . . . . .
Fe Fe 0.82871(4) -0.18198(3) 0.82350(2) 0.01577(8) Uani 1 1 d . . . . .
P P 0.80793(7) 0.12551(6) 0.72819(4) 0.01278(12) Uani 1 1 d . . . . .
C1 C 0.9049(3) 0.0118(2) 0.77757(16) 0.0145(5) Uani 1 1 d . . . . .
C2 C 0.9236(3) -0.0984(2) 0.71814(16) 0.0171(5) Uani 1 1 d . . . . .
C3 C 1.0228(3) -0.1505(3) 0.78309(17) 0.0204(5) Uani 1 1 d . . . . .
H3 H 1.055544 -0.222296 0.763862 0.025 Uiso 1 1 calc R U . . .
C4 C 1.0637(3) -0.0763(2) 0.88122(17) 0.0189(5) Uani 1 1 d . . . . .
H4 H 1.128147 -0.090158 0.939058 0.023 Uiso 1 1 calc R U . . .
C5 C 0.9917(3) 0.0222(2) 0.87788(16) 0.0148(5) Uani 1 1 d . . . . .
H5 H 0.999805 0.085111 0.933552 0.018 Uiso 1 1 calc R U . . .
C6 C 0.6023(3) -0.2386(3) 0.8114(2) 0.0268(6) Uani 1 1 d . . . . .
H6 H 0.545117 -0.181876 0.791379 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6191(3) -0.3399(3) 0.74832(19) 0.0307(6) Uani 1 1 d . . . . .
H7 H 0.574633 -0.363959 0.678184 0.037 Uiso 1 1 calc R U . . .
C8 C 0.7134(3) -0.4000(3) 0.8068(2) 0.0337(7) Uani 1 1 d . . . . .
H8 H 0.744415 -0.470613 0.783121 0.040 Uiso 1 1 calc R U . . .
C9 C 0.7534(3) -0.3356(3) 0.9076(2) 0.0327(7) Uani 1 1 d . . . . .
H9 H 0.815139 -0.356390 0.963386 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6856(3) -0.2356(3) 0.91011(19) 0.0304(6) Uani 1 1 d . . . . .
H10 H 0.694095 -0.176465 0.967898 0.037 Uiso 1 1 calc R U . . .
O11 O 0.8954(2) -0.2609(2) 0.58129(12) 0.0335(5) Uani 1 1 d . . . . .
C12 C 0.8509(3) -0.1589(2) 0.61207(17) 0.0189(5) Uani 1 1 d . . . . .
N13 N 0.7562(2) -0.1272(2) 0.54746(13) 0.0173(4) Uani 1 1 d . . . . .
C14 C 0.7285(3) -0.2129(3) 0.44881(17) 0.0222(5) Uani 1 1 d . . . . .
C15 C 0.7970(4) -0.3214(3) 0.47914(19) 0.0409(8) Uani 1 1 d . . . . .
H15A H 0.715489 -0.416490 0.475814 0.049 Uiso 1 1 calc R U . . .
H15B H 0.857606 -0.332586 0.435452 0.049 Uiso 1 1 calc R U . . .
C16 C 0.8144(4) -0.1113(3) 0.38970(19) 0.0352(7) Uani 1 1 d . . . . .
H16A H 0.786379 -0.028044 0.387584 0.053 Uiso 1 1 calc R U . . .
H16B H 0.787254 -0.161698 0.321851 0.053 Uiso 1 1 calc R U . . .
H16C H 0.925125 -0.078626 0.421438 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5582(3) -0.2846(3) 0.3928(2) 0.0340(7) Uani 1 1 d . . . . .
H17A H 0.503825 -0.344882 0.433913 0.051 Uiso 1 1 calc R U . . .
H17B H 0.542944 -0.344570 0.330793 0.051 Uiso 1 1 calc R U . . .
H17C H 0.518033 -0.210561 0.377411 0.051 Uiso 1 1 calc R U . . .
C21 C 0.9704(3) 0.2929(2) 0.73411(15) 0.0140(5) Uani 1 1 d . . . . .
C22 C 1.1219(3) 0.3265(2) 0.79074(17) 0.0179(5) Uani 1 1 d . . . . .
H22 H 1.145568 0.259969 0.829467 0.021 Uiso 1 1 calc R U . . .
C23 C 1.2379(3) 0.4559(3) 0.79084(18) 0.0212(5) Uani 1 1 d . . . . .
H23 H 1.340339 0.478167 0.830189 0.025 Uiso 1 1 calc R U . . .
C24 C 1.2050(3) 0.5530(3) 0.73368(18) 0.0223(5) Uani 1 1 d . . . . .
H24 H 1.284839 0.641370 0.733441 0.027 Uiso 1 1 calc R U . . .
C25 C 1.0564(3) 0.5208(2) 0.67728(17) 0.0214(5) Uani 1 1 d . . . . .
H25 H 1.033882 0.587432 0.638162 0.026 Uiso 1 1 calc R U . . .
C26 C 0.9389(3) 0.3918(2) 0.67714(16) 0.0178(5) Uani 1 1 d . . . . .
H26 H 0.836721 0.370738 0.638041 0.021 Uiso 1 1 calc R U . . .
C27 C 0.7431(3) 0.1770(2) 0.83011(16) 0.0158(5) Uani 1 1 d . . . . .
C28 C 0.5886(3) 0.1105(3) 0.82341(19) 0.0268(6) Uani 1 1 d . . . . .
H28 H 0.519330 0.040280 0.766901 0.032 Uiso 1 1 calc R U . . .
C29 C 0.5350(3) 0.1460(3) 0.8987(2) 0.0392(8) Uani 1 1 d . . . . .
H29 H 0.429254 0.099559 0.893399 0.047 Uiso 1 1 calc R U . . .
C30 C 0.6339(3) 0.2485(3) 0.9814(2) 0.0342(7) Uani 1 1 d . . . . .
H30 H 0.596800 0.271200 1.033292 0.041 Uiso 1 1 calc R U . . .
C31 C 0.7865(3) 0.3173(3) 0.98780(18) 0.0255(6) Uani 1 1 d . . . . .
H31 H 0.854737 0.388885 1.043850 0.031 Uiso 1 1 calc R U . . .
C32 C 0.8408(3) 0.2825(2) 0.91263(17) 0.0192(5) Uani 1 1 d . . . . .
H32 H 0.946071 0.331263 0.917477 0.023 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
Cu N13 2.0528(19) . ?
Cu P 2.2316(6) . ?
Cu I 2.6548(3) . ?
Cu I 2.6764(3) 2_656 ?
Fe C2 2.023(2) . ?
Fe C6 2.040(3) . ?
Fe C1 2.041(2) . ?
Fe C5 2.043(2) . ?
Fe C7 2.043(3) . ?
Fe C10 2.044(3) . ?
Fe C8 2.045(3) . ?
Fe C3 2.050(2) . ?
Fe C9 2.053(3) . ?
Fe C4 2.062(2) . ?
P C1 1.814(2) . ?
P C21 1.832(2) . ?
P C27 1.839(2) . ?
C1 C5 1.429(3) . ?
C1 C2 1.452(3) . ?
C2 C3 1.431(3) . ?
C2 C12 1.466(3) . ?
C3 C4 1.420(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.402(4) . ?
C6 C10 1.416(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.413(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.408(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
O11 C12 1.352(3) . ?
O11 C15 1.461(3) . ?
C12 N13 1.273(3) . ?
N13 C14 1.502(3) . ?
C14 C16 1.516(4) . ?
C14 C15 1.517(4) . ?
C14 C17 1.520(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C26 1.395(3) . ?
C21 C22 1.399(3) . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.391(3) . ?
C27 C32 1.394(3) . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(3) . ?
C31 H31 0.9500 . ?
C32 H32 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
N13 Cu P 100.94(6) . . ?
N13 Cu I 110.45(5) . . ?
P Cu I 116.636(19) . . ?
N13 Cu I 105.09(6) . 2_656 ?
P Cu I 116.352(18) . 2_656 ?
I Cu I 106.625(11) . 2_656 ?
Cu I Cu 73.376(11) . 2_656 ?
C2 Fe C6 123.39(10) . . ?
C2 Fe C1 41.85(8) . . ?
C6 Fe C1 107.56(10) . . ?
C2 Fe C5 69.18(9) . . ?
C6 Fe C5 123.33(10) . . ?
C1 Fe C5 40.96(9) . . ?
C2 Fe C7 105.83(10) . . ?
C6 Fe C7 40.17(11) . . ?
C1 Fe C7 120.93(10) . . ?
C5 Fe C7 157.73(11) . . ?
C2 Fe C10 161.28(11) . . ?
C6 Fe C10 40.58(10) . . ?
C1 Fe C10 124.91(10) . . ?
C5 Fe C10 109.58(10) . . ?
C7 Fe C10 67.85(11) . . ?
C2 Fe C8 119.40(10) . . ?
C6 Fe C8 67.99(11) . . ?
C1 Fe C8 156.03(10) . . ?
C5 Fe C8 161.06(11) . . ?
C7 Fe C8 40.46(11) . . ?
C10 Fe C8 68.04(11) . . ?
C2 Fe C3 41.13(9) . . ?
C6 Fe C3 159.83(10) . . ?
C1 Fe C3 69.44(9) . . ?
C5 Fe C3 68.28(9) . . ?
C7 Fe C3 123.04(11) . . ?
C10 Fe C3 157.13(11) . . ?
C8 Fe C3 106.21(11) . . ?
C2 Fe C9 155.67(11) . . ?
C6 Fe C9 67.87(11) . . ?
C1 Fe C9 161.68(10) . . ?
C5 Fe C9 125.47(10) . . ?
C7 Fe C9 67.87(11) . . ?
C10 Fe C9 40.19(12) . . ?
C8 Fe C9 40.58(11) . . ?
C3 Fe C9 121.14(11) . . ?
C2 Fe C4 68.86(9) . . ?
C6 Fe C4 158.74(10) . . ?
C1 Fe C4 68.90(9) . . ?
C5 Fe C4 40.39(9) . . ?
C7 Fe C4 159.85(11) . . ?
C10 Fe C4 123.10(10) . . ?
C8 Fe C4 123.87(11) . . ?
C3 Fe C4 40.40(9) . . ?
C9 Fe C4 108.52(10) . . ?
C1 P C21 101.58(10) . . ?
C1 P C27 104.22(10) . . ?
C21 P C27 101.10(10) . . ?
C1 P Cu 105.53(7) . . ?
C21 P Cu 116.62(7) . . ?
C27 P Cu 124.93(8) . . ?
C5 C1 C2 106.52(19) . . ?
C5 C1 P 128.11(16) . . ?
C2 C1 P 125.01(16) . . ?
C5 C1 Fe 69.60(13) . . ?
C2 C1 Fe 68.42(13) . . ?
P C1 Fe 132.05(12) . . ?
C3 C2 C1 107.86(19) . . ?
C3 C2 C12 122.8(2) . . ?
C1 C2 C12 129.2(2) . . ?
C3 C2 Fe 70.44(13) . . ?
C1 C2 Fe 69.73(12) . . ?
C12 C2 Fe 122.38(17) . . ?
C4 C3 C2 108.2(2) . . ?
C4 C3 Fe 70.25(14) . . ?
C2 C3 Fe 68.43(13) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe C3 H3 127.0 . . ?
C5 C4 C3 108.1(2) . . ?
C5 C4 Fe 69.09(13) . . ?
C3 C4 Fe 69.35(14) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe C4 H4 127.2 . . ?
C4 C5 C1 109.26(19) . . ?
C4 C5 Fe 70.51(13) . . ?
C1 C5 Fe 69.43(12) . . ?
C4 C5 H5 125.4 . . ?
C1 C5 H5 125.4 . . ?
Fe C5 H5 126.3 . . ?
C7 C6 C10 108.0(2) . . ?
C7 C6 Fe 70.03(15) . . ?
C10 C6 Fe 69.86(15) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 H6 126.0 . . ?
Fe C6 H6 125.7 . . ?
C6 C7 C8 108.4(2) . . ?
C6 C7 Fe 69.80(14) . . ?
C8 C7 Fe 69.83(15) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
Fe C7 H7 126.2 . . ?
C7 C8 C9 107.6(3) . . ?
C7 C8 Fe 69.71(15) . . ?
C9 C8 Fe 70.01(15) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
Fe C8 H8 125.6 . . ?
C10 C9 C8 108.0(2) . . ?
C10 C9 Fe 69.58(15) . . ?
C8 C9 Fe 69.41(15) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe C9 H9 126.6 . . ?
C9 C10 C6 108.0(2) . . ?
C9 C10 Fe 70.23(15) . . ?
C6 C10 Fe 69.56(14) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe C10 H10 125.8 . . ?
C12 O11 C15 105.20(19) . . ?
N13 C12 O11 117.64(19) . . ?
N13 C12 C2 129.2(2) . . ?
O11 C12 C2 113.1(2) . . ?
C12 N13 C14 107.12(18) . . ?
C12 N13 Cu 125.38(14) . . ?
C14 N13 Cu 127.43(15) . . ?
N13 C14 C16 107.94(19) . . ?
N13 C14 C15 102.20(19) . . ?
C16 C14 C15 112.1(2) . . ?
N13 C14 C17 111.17(19) . . ?
C16 C14 C17 110.7(2) . . ?
C15 C14 C17 112.3(2) . . ?
O11 C15 C14 104.59(19) . . ?
O11 C15 H15A 110.8 . . ?
C14 C15 H15A 110.8 . . ?
O11 C15 H15B 110.8 . . ?
C14 C15 H15B 110.8 . . ?
H15A C15 H15B 108.9 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C21 C22 118.6(2) . . ?
C26 C21 P 116.99(17) . . ?
C22 C21 P 124.41(18) . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C28 C27 C32 118.3(2) . . ?
C28 C27 P 118.57(17) . . ?
C32 C27 P 123.08(18) . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.2(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 120.9(2) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?

_refine_diff_density_max         0.625
_refine_diff_density_min         -0.420
_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_ob252b
_database_code_depnum_ccdc_archive 'CCDC 1838566'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H52 Au Fe2 N2 O2 P2, Cl O4'
_chemical_formula_sum            'C54 H52 Au Cl Fe2 N2 O6 P2'
_chemical_formula_weight         1231.03

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'
Au Au -2.0133 8.8022 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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                   14.6573(6)
_cell_length_b                   19.9271(7)
_cell_length_c                   16.6591(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.443(2)
_cell_angle_gamma                90
_cell_volume                     4851.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9623
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_F_000             2464

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.782
_shelx_estimated_absorpt_T_min   0.417
_shelx_estimated_absorpt_T_max   0.704
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            68585
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.384
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11169
_reflns_number_gt                10035
_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       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0206P)²+16.5132P] 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     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00081(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11169
_refine_ls_number_parameters     670
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.004
_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
Au Au 0.26963(2) 0.71257(2) 0.42532(2) 0.01774(5) Uani 1 1 d . . . . .
Fe1 Fe 0.27011(3) 0.52796(2) 0.56692(3) 0.01869(11) Uani 1 1 d . . . . .
Fe2 Fe 0.54171(4) 0.80145(3) 0.41393(3) 0.02948(13) Uani 1 1 d . . . . .
P1 P 0.17773(6) 0.68515(4) 0.52680(5) 0.01567(16) Uani 1 1 d . . . . .
P2 P 0.33992(6) 0.74836(5) 0.31346(5) 0.02050(18) Uani 1 1 d . . . . .
C1 C 0.1708(2) 0.59932(17) 0.5589(2) 0.0172(6) Uani 1 1 d . . . . .
C2 C 0.1443(2) 0.54234(17) 0.5086(2) 0.0194(7) Uani 1 1 d . . . . .
C3 C 0.1423(2) 0.48493(18) 0.5597(2) 0.0239(7) Uani 1 1 d . . . . .
H3 H 0.126391 0.440605 0.542922 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1849(2) 0.57547(18) 0.6399(2) 0.0219(7) Uani 1 1 d . . . . .
H5 H 0.202283 0.602074 0.685912 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1684(3) 0.50551(18) 0.6399(2) 0.0251(8) Uani 1 1 d . . . . .
H4 H 0.173793 0.477061 0.685764 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3911(2) 0.5705(2) 0.5402(2) 0.0278(8) Uani 1 1 d . . . . .
H6 H 0.400143 0.615921 0.525622 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3675(3) 0.5170(2) 0.4859(2) 0.0291(8) Uani 1 1 d . . . . .
H7 H 0.357689 0.520349 0.428985 0.035 Uiso 1 1 calc R U . . .
C8 C 0.3612(3) 0.4575(2) 0.5328(3) 0.0314(9) Uani 1 1 d . . . . .
H8 H 0.346802 0.413877 0.512547 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3801(3) 0.4749(2) 0.6147(3) 0.0352(9) Uani 1 1 d . . . . .
H9 H 0.380297 0.444893 0.659006 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3987(3) 0.5445(2) 0.6196(3) 0.0321(9) Uani 1 1 d . . . . .
H10 H 0.413691 0.569352 0.667530 0.038 Uiso 1 1 calc R U . . .
O11 O 0.09242(19) 0.48339(13) 0.38955(16) 0.0283(6) Uani 1 1 d . . . . .
C12 C 0.1204(2) 0.54369(17) 0.4224(2) 0.0197(7) Uani 1 1 d . . . . .
N13 N 0.1207(2) 0.59426(15) 0.37715(18) 0.0241(6) Uani 1 1 d . . . . .
C14 C 0.0875(3) 0.57265(19) 0.2947(2) 0.0251(8) Uani 1 1 d . . . . .
C15 C 0.0667(3) 0.4975(2) 0.3058(2) 0.0307(9) Uani 1 1 d . . . . .
H15A H 0.000894 0.488192 0.292762 0.037 Uiso 1 1 calc R U . . .
H15B H 0.102833 0.469668 0.270569 0.037 Uiso 1 1 calc R U . . .
C16 C 0.0026(3) 0.6127(2) 0.2681(3) 0.0417(11) Uani 1 1 d . . . . .
H16A H -0.042847 0.607611 0.307792 0.063 Uiso 1 1 calc R U . . .
H16B H -0.022992 0.596315 0.215645 0.063 Uiso 1 1 calc R U . . .
H16C H 0.018811 0.660240 0.263624 0.063 Uiso 1 1 calc R U . . .
C17 C 0.1619(3) 0.5839(3) 0.2375(3) 0.0471(12) Uani 1 1 d . . . . .
H17A H 0.176196 0.631897 0.235373 0.071 Uiso 1 1 calc R U . . .
H17B H 0.140516 0.568164 0.183578 0.071 Uiso 1 1 calc R U . . .
H17C H 0.216922 0.558983 0.256724 0.071 Uiso 1 1 calc R U . . .
C21 C 0.0609(2) 0.70932(17) 0.4966(2) 0.0200(7) Uani 1 1 d . . . . .
C22 C -0.0141(2) 0.67687(19) 0.5248(2) 0.0253(8) Uani 1 1 d . . . . .
H22 H -0.005663 0.640447 0.561361 0.030 Uiso 1 1 calc R U . . .
C23 C -0.1019(3) 0.6983(2) 0.4987(3) 0.0316(9) Uani 1 1 d . . . . .
H23 H -0.153560 0.676520 0.517946 0.038 Uiso 1 1 calc R U . . .
C24 C -0.1145(3) 0.7512(2) 0.4452(3) 0.0363(10) Uani 1 1 d . . . . .
H24 H -0.174636 0.765294 0.427695 0.044 Uiso 1 1 calc R U . . .
C25 C -0.0401(3) 0.7834(2) 0.4171(3) 0.0368(10) Uani 1 1 d . . . . .
H25 H -0.048899 0.819658 0.380353 0.044 Uiso 1 1 calc R U . . .
C26 C 0.0473(3) 0.7627(2) 0.4427(2) 0.0281(8) Uani 1 1 d . . . . .
H26 H 0.098632 0.784964 0.423384 0.034 Uiso 1 1 calc R U . . .
C27 C 0.2083(2) 0.73304(17) 0.6180(2) 0.0207(7) Uani 1 1 d . . . . .
C28 C 0.2938(3) 0.72429(19) 0.6586(2) 0.0282(8) Uani 1 1 d . . . . .
H28 H 0.334201 0.691142 0.640734 0.034 Uiso 1 1 calc R U . . .
C29 C 0.3206(3) 0.7635(2) 0.7248(3) 0.0366(10) Uani 1 1 d . . . . .
H29 H 0.378635 0.756470 0.753087 0.044 Uiso 1 1 calc R U . . .
C30 C 0.2628(3) 0.8132(2) 0.7499(2) 0.0379(10) Uani 1 1 d . . . . .
H30 H 0.281344 0.840066 0.795364 0.046 Uiso 1 1 calc R U . . .
C31 C 0.1787(3) 0.8236(2) 0.7091(3) 0.0401(11) Uani 1 1 d . . . . .
H31 H 0.140103 0.858493 0.725450 0.048 Uiso 1 1 calc R U . . .
C32 C 0.1503(3) 0.7831(2) 0.6438(2) 0.0318(9) Uani 1 1 d . . . . .
H32 H 0.091401 0.789342 0.616794 0.038 Uiso 1 1 calc R U . . .
C51 C 0.4401(3) 0.8005(2) 0.3239(2) 0.0257(8) Uani 1 1 d . . . . .
C52 C 0.4498(3) 0.8662(2) 0.3593(2) 0.0286(8) Uani 1 1 d . . . . .
C53 C 0.5411(3) 0.8886(2) 0.3492(3) 0.0369(10) Uani 1 1 d . . . . .
H53 H 0.566417 0.930483 0.366807 0.044 Uiso 1 1 calc R U . . .
C54 C 0.5874(3) 0.8380(3) 0.3088(3) 0.0395(10) Uani 1 1 d . . . . .
H54 H 0.649089 0.839759 0.295144 0.047 Uiso 1 1 calc R U . . .
C55 C 0.5255(3) 0.7844(2) 0.2922(2) 0.0342(9) Uani 1 1 d . . . . .
H55 H 0.538540 0.744305 0.264449 0.041 Uiso 1 1 calc R U . . .
C56 C 0.5448(3) 0.7159(3) 0.4815(3) 0.0422(11) Uani 1 1 d . . . . .
H56 H 0.519001 0.673768 0.465756 0.051 Uiso 1 1 calc R U . . .
C57 C 0.5003(3) 0.7675(3) 0.5203(3) 0.0453(12) Uani 1 1 d . . . . .
H57 H 0.438967 0.766643 0.534849 0.054 Uiso 1 1 calc R U . . .
C58 C 0.5639(3) 0.8217(3) 0.5340(3) 0.0468(12) Uani 1 1 d . . . . .
H58 H 0.552414 0.863014 0.559920 0.056 Uiso 1 1 calc R U . . .
C59 C 0.6461(3) 0.8028(3) 0.5023(3) 0.0412(11) Uani 1 1 d . . . . .
H59 H 0.700125 0.829180 0.502492 0.049 Uiso 1 1 calc R U . . .
C60 C 0.6343(3) 0.7374(2) 0.4699(3) 0.0406(10) Uani 1 1 d . . . . .
H60 H 0.679185 0.712311 0.444579 0.049 Uiso 1 1 calc R U . . .
O61 O 0.4015(2) 0.96503(16) 0.4251(2) 0.0470(8) Uani 1 1 d . . . . .
C62 C 0.3814(3) 0.90074(19) 0.4028(2) 0.0290(8) Uani 1 1 d . . . . .
N63 N 0.3077(3) 0.87501(17) 0.4230(2) 0.0333(8) Uani 1 1 d . . . . .
C64 C 0.2675(4) 0.9263(2) 0.4741(3) 0.0493(13) Uani 1 1 d D . . . .
C65 C 0.3196(4) 0.9874(3) 0.4624(4) 0.0604(16) Uani 1 1 d . . . . .
H65A H 0.336306 1.009737 0.514508 0.073 Uiso 1 1 calc R U . . .
H65B H 0.283777 1.019096 0.426698 0.073 Uiso 1 1 calc R U . . .
C66 C 0.1689(6) 0.9270(4) 0.4718(6) 0.054(3) Uani 0.642(11) 1 d . . P A 1
H66A H 0.148702 0.967334 0.499099 0.081 Uiso 0.642(11) 1 calc R U P A 1
H66B H 0.147691 0.887028 0.499136 0.081 Uiso 0.642(11) 1 calc R U P A 1
H66C H 0.143323 0.927137 0.415702 0.081 Uiso 0.642(11) 1 calc R U P A 1
C67 C 0.3053(7) 0.9055(4) 0.5666(4) 0.050(3) Uani 0.642(11) 1 d . . P A 1
H67A H 0.273193 0.931937 0.605164 0.075 Uiso 0.642(11) 1 calc R U P A 1
H67B H 0.371167 0.914484 0.574340 0.075 Uiso 0.642(11) 1 calc R U P A 1
H67C H 0.294136 0.857625 0.575137 0.075 Uiso 0.642(11) 1 calc R U P A 1
C66A C 0.1759(14) 0.9556(9) 0.4104(11) 0.067(6) Uani 0.358(11) 1 d . . P A 2
H66D H 0.148793 0.994920 0.434722 0.101 Uiso 0.358(11) 1 calc R U P A 2
H66E H 0.129635 0.920196 0.402488 0.101 Uiso 0.358(11) 1 calc R U P A 2
H66F H 0.197747 0.968071 0.358354 0.101 Uiso 0.358(11) 1 calc R U P A 2
C67A C 0.2242(11) 0.8940(7) 0.5456(7) 0.055(5) Uani 0.358(11) 1 d D . P A 2
H67D H 0.272568 0.880104 0.586153 0.083 Uiso 0.358(11) 1 calc R U P A 2
H67E H 0.188418 0.854693 0.526980 0.083 Uiso 0.358(11) 1 calc R U P A 2
H67F H 0.184077 0.926558 0.569395 0.083 Uiso 0.358(11) 1 calc R U P A 2
C71 C 0.2574(2) 0.79768(18) 0.2502(2) 0.0216(7) Uani 1 1 d . . . . .
C72 C 0.1640(3) 0.7862(2) 0.2540(2) 0.0292(8) Uani 1 1 d . . . . .
H72 H 0.143810 0.751890 0.288033 0.035 Uiso 1 1 calc R U . . .
C73 C 0.1007(3) 0.8246(2) 0.2087(3) 0.0360(10) Uani 1 1 d . . . . .
H73 H 0.037126 0.816470 0.211436 0.043 Uiso 1 1 calc R U . . .
C74 C 0.1294(3) 0.8747(2) 0.1594(3) 0.0355(9) Uani 1 1 d . . . . .
H74 H 0.085772 0.901418 0.128750 0.043 Uiso 1 1 calc R U . . .
C75 C 0.2227(3) 0.8861(2) 0.1548(2) 0.0308(9) Uani 1 1 d . . . . .
H75 H 0.242775 0.920404 0.120721 0.037 Uiso 1 1 calc R U . . .
C76 C 0.2856(3) 0.84751(18) 0.1996(2) 0.0251(8) Uani 1 1 d . . . . .
H76 H 0.349139 0.855130 0.195857 0.030 Uiso 1 1 calc R U . . .
C77 C 0.3757(2) 0.68024(19) 0.2506(2) 0.0232(7) Uani 1 1 d . . . . .
C78 C 0.3702(3) 0.6853(2) 0.1665(2) 0.0349(9) Uani 1 1 d . . . . .
H78 H 0.344271 0.724221 0.140790 0.042 Uiso 1 1 calc R U . . .
C79 C 0.4025(4) 0.6338(2) 0.1208(3) 0.0456(12) Uani 1 1 d . . . . .
H79 H 0.399369 0.637478 0.063833 0.055 Uiso 1 1 calc R U . . .
C80 C 0.4395(3) 0.5766(2) 0.1583(3) 0.0449(11) Uani 1 1 d . . . . .
H80 H 0.462364 0.541435 0.126945 0.054 Uiso 1 1 calc R U . . .
C81 C 0.4431(3) 0.5707(2) 0.2396(3) 0.0406(11) Uani 1 1 d . . . . .
H81 H 0.467801 0.531253 0.264731 0.049 Uiso 1 1 calc R U . . .
C82 C 0.4109(3) 0.6222(2) 0.2865(3) 0.0328(9) Uani 1 1 d . . . . .
H82 H 0.413176 0.617344 0.343392 0.039 Uiso 1 1 calc R U . . .
O1 O 0.3252(3) 0.62069(18) 0.7991(2) 0.0724(14) Uani 1 1 d . . . . .
Cl1 Cl 0.3180(2) 0.56180(11) 0.84755(13) 0.0289(5) Uani 0.657(5) 1 d . . P B 1
O2 O 0.2300(5) 0.5296(3) 0.8247(4) 0.069(2) Uani 0.657(5) 1 d . . P B 1
O3 O 0.3194(6) 0.5762(3) 0.9303(3) 0.072(2) Uani 0.657(5) 1 d . . P B 1
O4 O 0.3849(8) 0.5174(6) 0.8268(6) 0.137(6) Uani 0.657(5) 1 d . . P B 1
Cl1A Cl 0.3541(4) 0.5611(3) 0.8394(3) 0.0289(5) Uani 0.343(5) 1 d . . P B 2
O2A O 0.2713(12) 0.5747(9) 0.8926(13) 0.093(5) Uani 0.343(5) 1 d . U P B 2
O3A O 0.4178(7) 0.5530(5) 0.9025(7) 0.052(3) Uani 0.343(5) 1 d . U P B 2
O4A O 0.3197(8) 0.5019(4) 0.7991(6) 0.037(2) Uani 0.343(5) 1 d . U P B 2


_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
Au P1 2.3074(8) . ?
Au P2 2.3108(9) . ?
Fe1 C1 2.032(3) . ?
Fe1 C2 2.037(3) . ?
Fe1 C9 2.038(4) . ?
Fe1 C5 2.043(4) . ?
Fe1 C10 2.044(4) . ?
Fe1 C6 2.045(4) . ?
Fe1 C4 2.045(4) . ?
Fe1 C8 2.048(4) . ?
Fe1 C7 2.050(4) . ?
Fe1 C3 2.055(4) . ?
Fe2 C52 2.029(4) . ?
Fe2 C51 2.030(4) . ?
Fe2 C57 2.032(4) . ?
Fe2 C60 2.036(5) . ?
Fe2 C59 2.040(4) . ?
Fe2 C56 2.041(4) . ?
Fe2 C58 2.042(5) . ?
Fe2 C53 2.044(4) . ?
Fe2 C55 2.052(4) . ?
Fe2 C54 2.057(4) . ?
P1 C1 1.797(3) . ?
P1 C21 1.812(4) . ?
P1 C27 1.821(3) . ?
P2 C51 1.796(4) . ?
P2 C77 1.816(4) . ?
P2 C71 1.828(4) . ?
C1 C5 1.431(5) . ?
C1 C2 1.446(5) . ?
C2 C3 1.427(5) . ?
C2 C12 1.452(5) . ?
C3 C4 1.422(5) . ?
C3 H3 0.9500 . ?
C5 C4 1.415(5) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C6 C10 1.417(6) . ?
C6 C7 1.422(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.427(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.414(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
O11 C12 1.370(4) . ?
O11 C15 1.444(5) . ?
C12 N13 1.259(5) . ?
N13 C14 1.486(4) . ?
C14 C16 1.515(5) . ?
C14 C17 1.519(6) . ?
C14 C15 1.543(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C22 1.388(5) . ?
C21 C26 1.396(5) . ?
C22 C23 1.393(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.387(5) . ?
C27 C32 1.400(5) . ?
C28 C29 1.384(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C51 C55 1.432(5) . ?
C51 C52 1.439(6) . ?
C52 C53 1.434(6) . ?
C52 C62 1.455(6) . ?
C53 C54 1.414(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.414(6) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.401(7) . ?
C56 C60 1.408(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.433(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.406(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.415(7) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
O61 C62 1.360(5) . ?
O61 C65 1.463(6) . ?
C62 N63 1.264(5) . ?
N63 C64 1.482(6) . ?
C64 C66 1.443(10) . ?
C64 C65 1.457(7) . ?
C64 C67A 1.535(3) . ?
C64 C67 1.649(9) . ?
C64 C66A 1.746(18) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C71 C76 1.386(5) . ?
C71 C72 1.395(5) . ?
C72 C73 1.382(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.379(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.394(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.376(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C82 1.384(5) . ?
C77 C78 1.402(5) . ?
C78 C79 1.384(6) . ?
C78 H78 0.9500 . ?
C79 C80 1.390(7) . ?
C79 H79 0.9500 . ?
C80 C81 1.355(7) . ?
C80 H80 0.9500 . ?
C81 C82 1.393(6) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
O1 Cl1A 1.413(6) . ?
O1 Cl1 1.433(4) . ?
Cl1 O4 1.385(7) . ?
Cl1 O3 1.407(6) . ?
Cl1 O2 1.464(7) . ?
Cl1A O3A 1.360(10) . ?
Cl1A O4A 1.430(9) . ?
Cl1A O2A 1.580(18) . ?

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
P1 Au P2 170.40(3) . . ?
C1 Fe1 C2 41.63(13) . . ?
C1 Fe1 C9 158.43(16) . . ?
C2 Fe1 C9 156.79(16) . . ?
C1 Fe1 C5 41.14(13) . . ?
C2 Fe1 C5 69.26(14) . . ?
C9 Fe1 C5 120.65(17) . . ?
C1 Fe1 C10 123.21(16) . . ?
C2 Fe1 C10 162.38(15) . . ?
C9 Fe1 C10 40.55(17) . . ?
C5 Fe1 C10 104.82(16) . . ?
C1 Fe1 C6 108.94(14) . . ?
C2 Fe1 C6 127.31(15) . . ?
C9 Fe1 C6 68.08(16) . . ?
C5 Fe1 C6 121.23(15) . . ?
C10 Fe1 C6 40.57(16) . . ?
C1 Fe1 C4 68.95(14) . . ?
C2 Fe1 C4 68.86(15) . . ?
C9 Fe1 C4 104.22(17) . . ?
C5 Fe1 C4 40.50(14) . . ?
C10 Fe1 C4 118.08(16) . . ?
C6 Fe1 C4 154.76(16) . . ?
C1 Fe1 C8 160.13(15) . . ?
C2 Fe1 C8 123.33(15) . . ?
C9 Fe1 C8 40.52(17) . . ?
C5 Fe1 C8 157.67(16) . . ?
C10 Fe1 C8 68.32(17) . . ?
C6 Fe1 C8 68.20(16) . . ?
C4 Fe1 C8 122.41(16) . . ?
C1 Fe1 C7 124.22(15) . . ?
C2 Fe1 C7 110.58(15) . . ?
C9 Fe1 C7 68.41(17) . . ?
C5 Fe1 C7 158.47(15) . . ?
C10 Fe1 C7 68.55(17) . . ?
C6 Fe1 C7 40.64(16) . . ?
C4 Fe1 C7 160.86(16) . . ?
C8 Fe1 C7 40.76(16) . . ?
C1 Fe1 C3 69.10(14) . . ?
C2 Fe1 C3 40.82(14) . . ?
C9 Fe1 C3 119.77(16) . . ?
C5 Fe1 C3 68.39(14) . . ?
C10 Fe1 C3 153.99(16) . . ?
C6 Fe1 C3 164.09(16) . . ?
C4 Fe1 C3 40.58(15) . . ?
C8 Fe1 C3 107.95(16) . . ?
C7 Fe1 C3 126.48(16) . . ?
C52 Fe2 C51 41.53(16) . . ?
C52 Fe2 C57 111.72(18) . . ?
C51 Fe2 C57 112.93(17) . . ?
C52 Fe2 C60 179.25(19) . . ?
C51 Fe2 C60 139.21(18) . . ?
C57 Fe2 C60 68.0(2) . . ?
C52 Fe2 C59 138.62(18) . . ?
C51 Fe2 C59 178.54(18) . . ?
C57 Fe2 C59 68.49(19) . . ?
C60 Fe2 C59 40.65(19) . . ?
C52 Fe2 C56 139.80(17) . . ?
C51 Fe2 C56 112.52(17) . . ?
C57 Fe2 C56 40.2(2) . . ?
C60 Fe2 C56 40.41(18) . . ?
C59 Fe2 C56 68.26(19) . . ?
C52 Fe2 C58 111.29(19) . . ?
C51 Fe2 C58 141.04(18) . . ?
C57 Fe2 C58 41.2(2) . . ?
C60 Fe2 C58 68.0(2) . . ?
C59 Fe2 C58 40.29(19) . . ?
C56 Fe2 C58 68.3(2) . . ?
C52 Fe2 C53 41.22(16) . . ?
C51 Fe2 C53 69.26(16) . . ?
C57 Fe2 C53 138.9(2) . . ?
C60 Fe2 C53 138.54(18) . . ?
C59 Fe2 C53 109.98(18) . . ?
C56 Fe2 C53 178.13(19) . . ?
C58 Fe2 C53 110.0(2) . . ?
C52 Fe2 C55 68.90(17) . . ?
C51 Fe2 C55 41.07(15) . . ?
C57 Fe2 C55 141.9(2) . . ?
C60 Fe2 C55 111.8(2) . . ?
C59 Fe2 C55 137.56(18) . . ?
C56 Fe2 C55 113.8(2) . . ?
C58 Fe2 C55 176.8(2) . . ?
C53 Fe2 C55 67.89(18) . . ?
C52 Fe2 C54 68.98(17) . . ?
C51 Fe2 C54 69.06(16) . . ?
C57 Fe2 C54 177.8(2) . . ?
C60 Fe2 C54 111.3(2) . . ?
C59 Fe2 C54 109.53(19) . . ?
C56 Fe2 C54 140.4(2) . . ?
C58 Fe2 C54 136.6(2) . . ?
C53 Fe2 C54 40.35(19) . . ?
C55 Fe2 C54 40.26(17) . . ?
C1 P1 C21 105.17(16) . . ?
C1 P1 C27 105.47(16) . . ?
C21 P1 C27 105.01(16) . . ?
C1 P1 Au 119.53(11) . . ?
C21 P1 Au 109.03(12) . . ?
C27 P1 Au 111.56(11) . . ?
C51 P2 C77 102.54(17) . . ?
C51 P2 C71 104.14(17) . . ?
C77 P2 C71 106.09(17) . . ?
C51 P2 Au 120.85(13) . . ?
C77 P2 Au 113.63(12) . . ?
C71 P2 Au 108.35(12) . . ?
C5 C1 C2 107.3(3) . . ?
C5 C1 P1 126.1(3) . . ?
C2 C1 P1 126.5(3) . . ?
C5 C1 Fe1 69.8(2) . . ?
C2 C1 Fe1 69.37(19) . . ?
P1 C1 Fe1 128.98(18) . . ?
C3 C2 C1 107.5(3) . . ?
C3 C2 C12 126.1(3) . . ?
C1 C2 C12 126.3(3) . . ?
C3 C2 Fe1 70.3(2) . . ?
C1 C2 Fe1 68.99(18) . . ?
C12 C2 Fe1 127.9(2) . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 Fe1 69.3(2) . . ?
C2 C3 Fe1 68.92(19) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 127.4 . . ?
C4 C5 C1 108.3(3) . . ?
C4 C5 Fe1 69.8(2) . . ?
C1 C5 Fe1 69.02(19) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 126.9 . . ?
C5 C4 C3 108.6(3) . . ?
C5 C4 Fe1 69.7(2) . . ?
C3 C4 Fe1 70.1(2) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe1 C4 H4 126.1 . . ?
C10 C6 C7 108.6(4) . . ?
C10 C6 Fe1 69.7(2) . . ?
C7 C6 Fe1 69.9(2) . . ?
C10 C6 H6 125.7 . . ?
C7 C6 H6 125.7 . . ?
Fe1 C6 H6 126.3 . . ?
C6 C7 C8 107.3(4) . . ?
C6 C7 Fe1 69.5(2) . . ?
C8 C7 Fe1 69.5(2) . . ?
C6 C7 H7 126.4 . . ?
C8 C7 H7 126.4 . . ?
Fe1 C7 H7 126.2 . . ?
C9 C8 C7 107.9(4) . . ?
C9 C8 Fe1 69.3(2) . . ?
C7 C8 Fe1 69.7(2) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 126.5 . . ?
C10 C9 C8 108.6(4) . . ?
C10 C9 Fe1 70.0(2) . . ?
C8 C9 Fe1 70.1(2) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
Fe1 C9 H9 125.8 . . ?
C9 C10 C6 107.6(4) . . ?
C9 C10 Fe1 69.5(2) . . ?
C6 C10 Fe1 69.7(2) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 126.2 . . ?
C12 O11 C15 105.2(3) . . ?
N13 C12 O11 118.6(3) . . ?
N13 C12 C2 126.5(3) . . ?
O11 C12 C2 114.9(3) . . ?
C12 N13 C14 107.8(3) . . ?
N13 C14 C16 108.7(3) . . ?
N13 C14 C17 109.7(3) . . ?
C16 C14 C17 110.6(4) . . ?
N13 C14 C15 102.9(3) . . ?
C16 C14 C15 112.5(3) . . ?
C17 C14 C15 112.1(4) . . ?
O11 C15 C14 105.4(3) . . ?
O11 C15 H15A 110.7 . . ?
C14 C15 H15A 110.7 . . ?
O11 C15 H15B 110.7 . . ?
C14 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C26 119.7(3) . . ?
C22 C21 P1 122.6(3) . . ?
C26 C21 P1 117.7(3) . . ?
C21 C22 C23 119.2(4) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.5(4) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C28 C27 C32 119.2(3) . . ?
C28 C27 P1 119.7(3) . . ?
C32 C27 P1 120.9(3) . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.0(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.1(4) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C55 C51 C52 107.0(3) . . ?
C55 C51 P2 124.5(3) . . ?
C52 C51 P2 128.3(3) . . ?
C55 C51 Fe2 70.3(2) . . ?
C52 C51 Fe2 69.2(2) . . ?
P2 C51 Fe2 128.6(2) . . ?
C53 C52 C51 107.4(4) . . ?
C53 C52 C62 126.6(4) . . ?
C51 C52 C62 125.8(3) . . ?
C53 C52 Fe2 70.0(2) . . ?
C51 C52 Fe2 69.3(2) . . ?
C62 C52 Fe2 122.5(3) . . ?
C54 C53 C52 108.7(4) . . ?
C54 C53 Fe2 70.3(3) . . ?
C52 C53 Fe2 68.8(2) . . ?
C54 C53 H53 125.7 . . ?
C52 C53 H53 125.7 . . ?
Fe2 C53 H53 126.8 . . ?
C53 C54 C55 107.9(4) . . ?
C53 C54 Fe2 69.3(2) . . ?
C55 C54 Fe2 69.7(2) . . ?
C53 C54 H54 126.0 . . ?
C55 C54 H54 126.0 . . ?
Fe2 C54 H54 126.5 . . ?
C54 C55 C51 109.0(4) . . ?
C54 C55 Fe2 70.0(3) . . ?
C51 C55 Fe2 68.6(2) . . ?
C54 C55 H55 125.5 . . ?
C51 C55 H55 125.5 . . ?
Fe2 C55 H55 127.4 . . ?
C57 C56 C60 108.2(4) . . ?
C57 C56 Fe2 69.6(3) . . ?
C60 C56 Fe2 69.6(3) . . ?
C57 C56 H56 125.9 . . ?
C60 C56 H56 125.9 . . ?
Fe2 C56 H56 126.5 . . ?
C56 C57 C58 107.9(4) . . ?
C56 C57 Fe2 70.2(3) . . ?
C58 C57 Fe2 69.8(3) . . ?
C56 C57 H57 126.1 . . ?
C58 C57 H57 126.1 . . ?
Fe2 C57 H57 125.5 . . ?
C59 C58 C57 107.6(5) . . ?
C59 C58 Fe2 69.8(3) . . ?
C57 C58 Fe2 69.0(3) . . ?
C59 C58 H58 126.2 . . ?
C57 C58 H58 126.2 . . ?
Fe2 C58 H58 126.6 . . ?
C58 C59 C60 107.9(4) . . ?
C58 C59 Fe2 70.0(2) . . ?
C60 C59 Fe2 69.5(2) . . ?
C58 C59 H59 126.0 . . ?
C60 C59 H59 126.0 . . ?
Fe2 C59 H59 126.0 . . ?
C56 C60 C59 108.4(4) . . ?
C56 C60 Fe2 70.0(3) . . ?
C59 C60 Fe2 69.8(3) . . ?
C56 C60 H60 125.8 . . ?
C59 C60 H60 125.8 . . ?
Fe2 C60 H60 125.9 . . ?
C62 O61 C65 103.6(3) . . ?
N63 C62 O61 118.8(4) . . ?
N63 C62 C52 125.2(4) . . ?
O61 C62 C52 116.0(4) . . ?
C62 N63 C64 105.0(4) . . ?
C66 C64 C65 121.5(6) . . ?
C66 C64 N63 115.7(5) . . ?
C65 C64 N63 105.3(4) . . ?
C65 C64 C67A 135.0(7) . . ?
N63 C64 C67A 111.3(6) . . ?
C66 C64 C67 106.9(6) . . ?
C65 C64 C67 101.2(6) . . ?
N63 C64 C67 104.1(4) . . ?
C65 C64 C66A 91.5(8) . . ?
N63 C64 C66A 101.7(7) . . ?
C67A C64 C66A 105.5(10) . . ?
C64 C65 O61 105.0(4) . . ?
C64 C65 H65A 110.8 . . ?
O61 C65 H65A 110.8 . . ?
C64 C65 H65B 110.8 . . ?
O61 C65 H65B 110.8 . . ?
H65A C65 H65B 108.8 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C66A H66D 109.5 . . ?
C64 C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C64 C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C64 C67A H67D 109.5 . . ?
C64 C67A H67E 109.5 . . ?
H67D C67A H67E 109.5 . . ?
C64 C67A H67F 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C76 C71 C72 119.1(3) . . ?
C76 C71 P2 121.4(3) . . ?
C72 C71 P2 119.5(3) . . ?
C73 C72 C71 120.3(4) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C74 C73 C72 120.2(4) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C75 119.8(4) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
C76 C75 C74 119.9(4) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C76 C71 120.7(4) . . ?
C75 C76 H76 119.6 . . ?
C71 C76 H76 119.6 . . ?
C82 C77 C78 118.9(4) . . ?
C82 C77 P2 119.4(3) . . ?
C78 C77 P2 121.7(3) . . ?
C79 C78 C77 120.0(4) . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C79 C80 120.0(4) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C81 C80 C79 120.2(4) . . ?
C81 C80 H80 119.9 . . ?
C79 C80 H80 119.9 . . ?
C80 C81 C82 120.6(4) . . ?
C80 C81 H81 119.7 . . ?
C82 C81 H81 119.7 . . ?
C77 C82 C81 120.2(4) . . ?
C77 C82 H82 119.9 . . ?
C81 C82 H82 119.9 . . ?
O4 Cl1 O3 114.7(6) . . ?
O4 Cl1 O1 107.3(5) . . ?
O3 Cl1 O1 112.9(3) . . ?
O4 Cl1 O2 106.4(7) . . ?
O3 Cl1 O2 106.9(5) . . ?
O1 Cl1 O2 108.3(3) . . ?
O3A Cl1A O1 129.0(6) . . ?
O3A Cl1A O4A 117.4(7) . . ?
O1 Cl1A O4A 112.8(6) . . ?
O3A Cl1A O2A 95.7(9) . . ?
O1 Cl1A O2A 84.7(8) . . ?
O4A Cl1A O2A 98.5(9) . . ?

_refine_diff_density_max         2.887
_refine_diff_density_min         -1.513
_refine_diff_density_rms         0.105

# start Validation Reply Form
_vrf_PLAT971_ob252b              
;
PROBLEM: Check Calcd Resid. Dens.  0.86A   From C72  3.03 eA-3  
RESPONSE: This residual electron density is presumably a result
of crystal defects (imperfect structure with disordered parts). 
;
# end Validation Reply Form

####################################################################### 
# 
# 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_md35
_database_code_depnum_ccdc_archive 'CCDC 1838564'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H52 Cu Fe2 N2 O2 P2, C2 Cl2, F6 P'
_chemical_formula_sum            'C56 H52 Cl2 Cu F6 Fe2 N2 O2 P3'
_chemical_formula_weight         1238.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -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'

_cell_length_a                   24.3010(4)
_cell_length_b                   11.9534(3)
_cell_length_c                   19.8877(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.2931(6)
_cell_angle_gamma                90
_cell_volume                     5382.60(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.36
_exptl_absorpt_coefficient_mu    1.177
_shelx_estimated_absorpt_T_min   0.585
_shelx_estimated_absorpt_T_max   0.677
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_T_max  0.677
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20596
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.799
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6187
_reflns_number_gt                5660
_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       'Bruker Instrument Service v2015.3.1.0'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0344P)²+13.2922P] 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         6187
_refine_ls_number_parameters     422
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0843
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.117
_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
Cu Cu 0.000000 0.15176(3) 0.250000 0.01327(8) Uani 1 2 d S T P . .
Fe Fe 0.17577(2) 0.18956(3) 0.21123(2) 0.02295(8) Uani 1 1 d . . . . .
P P 0.02393(2) 0.24128(4) 0.16447(2) 0.01387(10) Uani 1 1 d . . . . .
C1 C 0.08707(8) 0.17161(16) 0.15592(10) 0.0171(4) Uani 1 1 d . . . . .
C2 C 0.11339(7) 0.06876(16) 0.19167(10) 0.0172(4) Uani 1 1 d . . . . .
C3 C 0.15830(8) 0.03567(18) 0.16433(10) 0.0225(4) Uani 1 1 d . . . . .
H3 H 0.182854 -0.028532 0.178593 0.027 Uiso 1 1 calc R U . . .
C4 C 0.15936(8) 0.1156(2) 0.11258(11) 0.0263(4) Uani 1 1 d . . . . .
H4 H 0.184638 0.113782 0.085689 0.032 Uiso 1 1 calc R U . . .
C5 C 0.11648(8) 0.19926(19) 0.10727(11) 0.0232(4) Uani 1 1 d . . . . .
H5 H 0.108578 0.262906 0.076607 0.028 Uiso 1 1 calc R U . . .
C6 C 0.1938(3) 0.2902(8) 0.3007(4) 0.0369(13) Uani 0.487(14) 1 d D U P A 1
H6 H 0.167722 0.312081 0.324150 0.044 Uiso 0.487(14) 1 calc R U P A 1
C7 C 0.2295(3) 0.1929(8) 0.3177(4) 0.0379(13) Uani 0.487(14) 1 d D U P A 1
H7 H 0.229984 0.139694 0.353447 0.046 Uiso 0.487(14) 1 calc R U P A 1
C8 C 0.2643(3) 0.1860(7) 0.2741(5) 0.0376(14) Uani 0.487(14) 1 d D U P A 1
H8 H 0.291079 0.129445 0.272129 0.045 Uiso 0.487(14) 1 calc R U P A 1
C9 C 0.2480(4) 0.2868(7) 0.2344(5) 0.0372(14) Uani 0.487(14) 1 d D U P A 1
H9 H 0.266978 0.310626 0.202665 0.045 Uiso 0.487(14) 1 calc R U P A 1
C10 C 0.2022(3) 0.3507(7) 0.2439(5) 0.0392(14) Uani 0.487(14) 1 d D U P A 1
H10 H 0.182672 0.415686 0.219132 0.047 Uiso 0.487(14) 1 calc R U P A 1
C6B C 0.2024(3) 0.3346(6) 0.2684(5) 0.0359(17) Uani 0.513(14) 1 d D U P A 2
H6B H 0.180757 0.401745 0.265348 0.043 Uiso 0.513(14) 1 calc R U P A 2
C7B C 0.2026(4) 0.2472(9) 0.3151(4) 0.0411(18) Uani 0.513(14) 1 d D U P A 2
H7B H 0.179990 0.242742 0.345282 0.049 Uiso 0.513(14) 1 calc R U P A 2
C9B C 0.2432(4) 0.1664(7) 0.3086(4) 0.052(2) Uani 0.513(14) 1 d D U P A 2
H9B H 0.254086 0.097455 0.333645 0.062 Uiso 0.513(14) 1 calc R U P A 2
C8B C 0.2646(3) 0.2135(8) 0.2545(5) 0.0385(18) Uani 0.513(14) 1 d D U P A 2
H8B H 0.293954 0.178056 0.240957 0.046 Uiso 0.513(14) 1 calc R U P A 2
C10B C 0.2383(4) 0.3143(8) 0.2247(5) 0.047(2) Uani 0.513(14) 1 d D U P A 2
H10B H 0.242514 0.357393 0.186699 0.056 Uiso 0.513(14) 1 calc R U P A 2
O11 O 0.13597(7) -0.08530(13) 0.27019(8) 0.0279(3) Uani 1 1 d . . . . .
C12 C 0.10326(8) 0.00971(16) 0.25015(10) 0.0177(4) Uani 1 1 d . . . . .
N13 N 0.06966(6) 0.03542(13) 0.28500(8) 0.0167(3) Uani 1 1 d . . . . .
C14 C 0.08536(9) -0.04506(17) 0.34776(10) 0.0219(4) Uani 1 1 d . . . . .
C15 C 0.11490(11) -0.13993(19) 0.32167(12) 0.0310(5) Uani 1 1 d . . . . .
H15A H 0.148086 -0.172530 0.362219 0.037 Uiso 1 1 calc R U . . .
H15B H 0.086212 -0.199793 0.298144 0.037 Uiso 1 1 calc R U . . .
C16 C 0.03183(9) -0.08524(18) 0.36284(12) 0.0274(4) Uani 1 1 d . . . . .
H16A H 0.012930 -0.021481 0.376744 0.041 Uiso 1 1 calc R U . . .
H16B H 0.044200 -0.139991 0.402197 0.041 Uiso 1 1 calc R U . . .
H16C H 0.003737 -0.120226 0.319344 0.041 Uiso 1 1 calc R U . . .
C17 C 0.12972(9) 0.0129(2) 0.41332(11) 0.0290(5) Uani 1 1 d . . . . .
H17A H 0.165597 0.030369 0.403740 0.043 Uiso 1 1 calc R U . . .
H17B H 0.139652 -0.036607 0.455332 0.043 Uiso 1 1 calc R U . . .
H17C H 0.112456 0.082305 0.423058 0.043 Uiso 1 1 calc R U . . .
C21 C -0.03181(8) 0.23227(16) 0.07318(9) 0.0162(3) Uani 1 1 d . . . . .
C22 C -0.02665(8) 0.16078(16) 0.02035(10) 0.0192(4) Uani 1 1 d . . . . .
H22 H 0.008806 0.119875 0.029184 0.023 Uiso 1 1 calc R U . . .
C23 C -0.07346(9) 0.14932(18) -0.04535(10) 0.0232(4) Uani 1 1 d . . . . .
H23 H -0.069797 0.100301 -0.081094 0.028 Uiso 1 1 calc R U . . .
C24 C -0.12524(9) 0.20880(18) -0.05895(11) 0.0253(4) Uani 1 1 d . . . . .
H24 H -0.157272 0.199483 -0.103508 0.030 Uiso 1 1 calc R U . . .
C25 C -0.13027(9) 0.28203(18) -0.00740(11) 0.0266(4) Uani 1 1 d . . . . .
H25 H -0.165441 0.324206 -0.016994 0.032 Uiso 1 1 calc R U . . .
C26 C -0.08386(9) 0.29360(17) 0.05823(11) 0.0228(4) Uani 1 1 d . . . . .
H26 H -0.087506 0.343818 0.093401 0.027 Uiso 1 1 calc R U . . .
C27 C 0.04367(8) 0.38941(16) 0.17002(10) 0.0182(4) Uani 1 1 d . . . . .
C28 C 0.06284(9) 0.44271(17) 0.23678(10) 0.0222(4) Uani 1 1 d . . . . .
H28 H 0.064506 0.402161 0.278562 0.027 Uiso 1 1 calc R U . . .
C29 C 0.07958(10) 0.55456(18) 0.24307(12) 0.0295(5) Uani 1 1 d . . . . .
H29 H 0.092857 0.589916 0.288988 0.035 Uiso 1 1 calc R U . . .
C30 C 0.07689(10) 0.61440(19) 0.18235(13) 0.0315(5) Uani 1 1 d . . . . .
H30 H 0.087973 0.691042 0.186506 0.038 Uiso 1 1 calc R U . . .
C31 C 0.05803(11) 0.5624(2) 0.11551(12) 0.0334(5) Uani 1 1 d . . . . .
H31 H 0.056495 0.603353 0.073924 0.040 Uiso 1 1 calc R U . . .
C32 C 0.04137(10) 0.45072(18) 0.10919(11) 0.0266(4) Uani 1 1 d . . . . .
H32 H 0.028300 0.415652 0.063194 0.032 Uiso 1 1 calc R U . . .
P2 P 0.19161(7) 0.60950(12) 0.47860(9) 0.0398(3) Uani 0.5 1 d . . P . .
F1 F 0.2117(3) 0.6572(4) 0.4164(4) 0.109(2) Uani 0.5 1 d . . P . .
F2 F 0.2230(2) 0.4922(4) 0.4789(4) 0.0998(19) Uani 0.5 1 d . . P . .
F6 F 0.16224(18) 0.7249(3) 0.4792(2) 0.0605(9) Uani 0.5 1 d . . P . .
F4 F 0.1713(3) 0.5633(4) 0.5387(3) 0.114(2) Uani 0.5 1 d . . P . .
F3 F 0.2512(2) 0.6523(5) 0.5342(4) 0.141(2) Uani 0.5 1 d . U P . .
F5 F 0.1353(2) 0.5608(4) 0.4207(2) 0.0921(15) Uani 0.5 1 d . . P . .
C33 C 0.2164(3) 0.6051(6) 0.4656(4) 0.0470(15) Uiso 0.5 1 d . . P . .
C34 C 0.1781(4) 0.6154(8) 0.5073(5) 0.067(2) Uiso 0.5 1 d . . P . .
Cl1 Cl 0.10008(5) 0.60933(13) 0.44800(7) 0.0440(3) Uani 0.5 1 d . . P . .
Cl2 Cl 0.21725(8) 0.46930(15) 0.43309(11) 0.0549(4) Uani 0.5 1 d . . 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
Cu N13 2.1042(15) 2 ?
Cu N13 2.1043(15) . ?
Cu P 2.2571(5) 2 ?
Cu P 2.2572(5) . ?
Fe C9 2.014(9) . ?
Fe C2 2.0264(18) . ?
Fe C8B 2.032(6) . ?
Fe C3 2.036(2) . ?
Fe C1 2.0445(17) . ?
Fe C6B 2.045(6) . ?
Fe C7 2.045(7) . ?
Fe C7B 2.047(6) . ?
Fe C5 2.050(2) . ?
Fe C9B 2.051(6) . ?
Fe C4 2.055(2) . ?
Fe C8 2.059(8) . ?
P C1 1.8074(18) . ?
P C27 1.827(2) . ?
P C21 1.8321(18) . ?
C1 C5 1.435(2) . ?
C1 C2 1.448(3) . ?
C2 C3 1.440(2) . ?
C2 C12 1.456(3) . ?
C3 C4 1.412(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.416(4) . ?
C6 C7 1.417(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.416(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.417(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C6B C7B 1.398(8) . ?
C6B C10B 1.458(10) . ?
C6B H6B 0.9500 . ?
C7B C9B 1.420(9) . ?
C7B H7B 0.9500 . ?
C9B C8B 1.465(9) . ?
C9B H9B 0.9500 . ?
C8B C10B 1.391(8) . ?
C8B H8B 0.9500 . ?
C10B H10B 0.9500 . ?
O11 C12 1.360(2) . ?
O11 C15 1.455(3) . ?
C12 N13 1.286(2) . ?
N13 C14 1.511(2) . ?
C14 C16 1.515(3) . ?
C14 C17 1.524(3) . ?
C14 C15 1.530(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C22 1.395(3) . ?
C21 C26 1.397(3) . ?
C22 C23 1.393(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.392(3) . ?
C27 C32 1.398(3) . ?
C28 C29 1.390(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
P2 C33 0.738(7) . ?
P2 C34 0.759(9) . ?
P2 F5 1.547(4) . ?
P2 F4 1.551(5) . ?
P2 F6 1.555(4) . ?
P2 F3 1.556(5) . ?
P2 F1 1.591(4) . ?
P2 F2 1.596(5) . ?
P2 Cl1 2.082(2) . ?
P2 Cl2 2.104(2) . ?
F1 C33 1.130(8) . ?
F2 Cl2 0.912(7) . ?
F2 C33 1.373(8) . ?
F6 C34 1.420(10) . ?
F6 Cl1 1.973(4) . ?
F4 C34 0.938(10) . ?
F4 Cl1 2.071(7) . ?
F3 C33 1.435(8) . ?
F3 C34 1.718(11) . ?
F5 Cl1 1.304(6) . ?
F5 C34 1.781(10) . ?
C33 C34 1.459(11) . ?
C33 Cl2 1.751(7) . ?
C34 Cl1 1.834(9) . ?

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
N13 Cu N13 97.27(9) 2 . ?
N13 Cu P 99.56(4) 2 2 ?
N13 Cu P 117.42(4) . 2 ?
N13 Cu P 117.42(4) 2 . ?
N13 Cu P 99.56(4) . . ?
P Cu P 123.40(3) 2 . ?
C9 Fe C2 169.8(2) . . ?
C2 Fe C8B 141.9(3) . . ?
C9 Fe C3 130.2(2) . . ?
C2 Fe C3 41.53(7) . . ?
C8B Fe C3 109.5(2) . . ?
C9 Fe C1 147.6(3) . . ?
C2 Fe C1 41.66(7) . . ?
C8B Fe C1 173.0(3) . . ?
C3 Fe C1 69.82(7) . . ?
C2 Fe C6B 140.8(2) . . ?
C8B Fe C6B 64.6(3) . . ?
C3 Fe C6B 172.6(2) . . ?
C1 Fe C6B 116.58(19) . . ?
C9 Fe C7 65.0(3) . . ?
C2 Fe C7 111.4(2) . . ?
C3 Fe C7 116.1(3) . . ?
C1 Fe C7 135.3(2) . . ?
C2 Fe C7B 112.0(2) . . ?
C8B Fe C7B 68.0(3) . . ?
C3 Fe C7B 134.7(3) . . ?
C1 Fe C7B 117.7(2) . . ?
C6B Fe C7B 39.9(2) . . ?
C9 Fe C5 115.7(3) . . ?
C2 Fe C5 69.13(8) . . ?
C8B Fe C5 132.0(3) . . ?
C3 Fe C5 68.64(9) . . ?
C1 Fe C5 41.03(7) . . ?
C6B Fe C5 118.5(3) . . ?
C7 Fe C5 173.7(3) . . ?
C7B Fe C5 148.1(4) . . ?
C2 Fe C9B 111.8(2) . . ?
C8B Fe C9B 42.1(3) . . ?
C3 Fe C9B 105.8(2) . . ?
C1 Fe C9B 144.9(3) . . ?
C6B Fe C9B 66.8(2) . . ?
C7B Fe C9B 40.5(2) . . ?
C5 Fe C9B 171.1(4) . . ?
C9 Fe C4 108.5(2) . . ?
C2 Fe C4 68.77(8) . . ?
C8B Fe C4 105.9(2) . . ?
C3 Fe C4 40.37(9) . . ?
C1 Fe C4 68.90(7) . . ?
C6B Fe C4 143.9(3) . . ?
C7 Fe C4 145.8(3) . . ?
C7B Fe C4 171.5(4) . . ?
C5 Fe C4 40.49(8) . . ?
C9B Fe C4 130.9(3) . . ?
C9 Fe C8 40.69(13) . . ?
C2 Fe C8 130.2(3) . . ?
C3 Fe C8 104.9(2) . . ?
C1 Fe C8 171.6(3) . . ?
C7 Fe C8 40.37(12) . . ?
C5 Fe C8 144.2(3) . . ?
C4 Fe C8 111.7(2) . . ?
C1 P C27 103.83(8) . . ?
C1 P C21 103.13(8) . . ?
C27 P C21 101.55(8) . . ?
C1 P Cu 108.20(6) . . ?
C27 P Cu 123.21(6) . . ?
C21 P Cu 114.76(6) . . ?
C5 C1 C2 106.70(16) . . ?
C5 C1 P 127.24(15) . . ?
C2 C1 P 125.72(13) . . ?
C5 C1 Fe 69.68(10) . . ?
C2 C1 Fe 68.50(10) . . ?
P C1 Fe 131.77(10) . . ?
C3 C2 C1 107.94(16) . . ?
C3 C2 C12 122.66(17) . . ?
C1 C2 C12 129.15(16) . . ?
C3 C2 Fe 69.60(11) . . ?
C1 C2 Fe 69.84(10) . . ?
C12 C2 Fe 121.59(12) . . ?
C4 C3 C2 107.83(18) . . ?
C4 C3 Fe 70.51(12) . . ?
C2 C3 Fe 68.87(11) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe C3 H3 126.1 . . ?
C3 C4 C5 108.89(17) . . ?
C3 C4 Fe 69.12(11) . . ?
C5 C4 Fe 69.57(11) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
Fe C4 H4 127.3 . . ?
C4 C5 C1 108.63(18) . . ?
C4 C5 Fe 69.94(12) . . ?
C1 C5 Fe 69.30(11) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe C5 H5 126.7 . . ?
C10 C6 C7 110.9(6) . . ?
C10 C6 Fe 69.9(4) . . ?
C7 C6 Fe 69.3(4) . . ?
C10 C6 H6 124.6 . . ?
C7 C6 H6 124.6 . . ?
Fe C6 H6 127.9 . . ?
C8 C7 C6 110.5(6) . . ?
C8 C7 Fe 70.3(4) . . ?
C6 C7 Fe 70.3(4) . . ?
C8 C7 H7 124.7 . . ?
C6 C7 H7 124.7 . . ?
Fe C7 H7 126.2 . . ?
C7 C8 C9 100.7(7) . . ?
C7 C8 Fe 69.3(4) . . ?
C9 C8 Fe 68.0(5) . . ?
C7 C8 H8 129.7 . . ?
C9 C8 H8 129.7 . . ?
Fe C8 H8 124.8 . . ?
C8 C9 C10 117.2(8) . . ?
C8 C9 Fe 71.3(5) . . ?
C10 C9 Fe 71.3(5) . . ?
C8 C9 H9 121.4 . . ?
C10 C9 H9 121.4 . . ?
Fe C9 H9 127.9 . . ?
C6 C10 C9 100.4(7) . . ?
C6 C10 Fe 69.9(4) . . ?
C9 C10 Fe 68.0(5) . . ?
C6 C10 H10 129.8 . . ?
C9 C10 H10 129.8 . . ?
Fe C10 H10 124.2 . . ?
C7B C6B C10B 114.5(6) . . ?
C7B C6B Fe 70.1(3) . . ?
C10B C6B Fe 70.4(4) . . ?
C7B C6B H6B 122.7 . . ?
C10B C6B H6B 122.7 . . ?
Fe C6B H6B 128.6 . . ?
C6B C7B C9B 106.3(6) . . ?
C6B C7B Fe 69.9(3) . . ?
C9B C7B Fe 69.9(3) . . ?
C6B C7B H7B 126.8 . . ?
C9B C7B H7B 126.8 . . ?
Fe C7B H7B 125.0 . . ?
C7B C9B C8B 104.4(7) . . ?
C7B C9B Fe 69.6(3) . . ?
C8B C9B Fe 68.3(4) . . ?
C7B C9B H9B 127.8 . . ?
C8B C9B H9B 127.8 . . ?
Fe C9B H9B 125.9 . . ?
C10B C8B C9B 114.6(7) . . ?
C10B C8B Fe 71.9(4) . . ?
C9B C8B Fe 69.7(3) . . ?
C10B C8B H8B 122.7 . . ?
C9B C8B H8B 122.7 . . ?
Fe C8B H8B 127.5 . . ?
C8B C10B C6B 99.8(7) . . ?
C8B C10B Fe 68.5(4) . . ?
C6B C10B Fe 68.2(4) . . ?
C8B C10B H10B 130.1 . . ?
C6B C10B H10B 130.1 . . ?
Fe C10B H10B 124.9 . . ?
C12 O11 C15 105.28(14) . . ?
N13 C12 O11 117.36(17) . . ?
N13 C12 C2 129.76(17) . . ?
O11 C12 C2 112.87(15) . . ?
C12 N13 C14 105.89(15) . . ?
C12 N13 Cu 124.88(13) . . ?
C14 N13 Cu 128.71(11) . . ?
N13 C14 C16 112.83(15) . . ?
N13 C14 C17 107.77(17) . . ?
C16 C14 C17 111.48(17) . . ?
N13 C14 C15 101.57(15) . . ?
C16 C14 C15 112.00(18) . . ?
C17 C14 C15 110.73(17) . . ?
O11 C15 C14 103.54(16) . . ?
O11 C15 H15A 111.1 . . ?
C14 C15 H15A 111.1 . . ?
O11 C15 H15B 111.1 . . ?
C14 C15 H15B 111.1 . . ?
H15A C15 H15B 109.0 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C26 118.89(17) . . ?
C22 C21 P 123.10(14) . . ?
C26 C21 P 117.80(14) . . ?
C23 C22 C21 120.05(18) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.51(18) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.85(18) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 119.90(19) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.77(18) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C28 C27 C32 118.68(18) . . ?
C28 C27 P 119.40(14) . . ?
C32 C27 P 121.91(15) . . ?
C29 C28 C27 120.79(19) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 120.1(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 120.49(19) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C33 P2 C34 154.4(9) . . ?
C33 P2 F5 109.0(6) . . ?
C34 P2 F5 95.0(7) . . ?
C33 P2 F4 140.6(6) . . ?
C34 P2 F4 26.8(8) . . ?
F5 P2 F4 89.8(3) . . ?
C33 P2 F6 120.0(6) . . ?
C34 P2 F6 65.5(8) . . ?
F5 P2 F6 93.1(3) . . ?
F4 P2 F6 92.0(3) . . ?
C33 P2 F3 66.7(6) . . ?
C34 P2 F3 88.9(8) . . ?
F5 P2 F3 175.3(4) . . ?
F4 P2 F3 92.5(4) . . ?
F6 P2 F3 90.8(3) . . ?
C33 P2 F1 40.0(6) . . ?
C34 P2 F1 153.0(8) . . ?
F5 P2 F1 89.7(3) . . ?
F4 P2 F1 179.4(4) . . ?
F6 P2 F1 87.7(2) . . ?
F3 P2 F1 88.0(4) . . ?
C33 P2 F2 59.2(6) . . ?
C34 P2 F2 114.7(8) . . ?
F5 P2 F2 88.0(3) . . ?
F4 P2 F2 88.3(3) . . ?
F6 P2 F2 178.8(3) . . ?
F3 P2 F2 88.0(3) . . ?
F1 P2 F2 92.1(3) . . ?
C33 P2 Cl1 144.9(5) . . ?
C34 P2 Cl1 60.7(7) . . ?
F5 P2 Cl1 38.7(2) . . ?
F4 P2 Cl1 67.7(3) . . ?
F6 P2 Cl1 63.80(17) . . ?
F3 P2 Cl1 145.9(3) . . ?
F1 P2 Cl1 111.7(2) . . ?
F2 P2 Cl1 117.3(2) . . ?
C33 P2 Cl2 52.1(6) . . ?
C34 P2 Cl2 132.5(8) . . ?
F5 P2 Cl2 72.6(2) . . ?
F4 P2 Cl2 106.0(2) . . ?
F6 P2 Cl2 156.68(18) . . ?
F3 P2 Cl2 102.9(3) . . ?
F1 P2 Cl2 74.3(2) . . ?
F2 P2 Cl2 23.8(3) . . ?
Cl1 P2 Cl2 108.99(9) . . ?
C33 F1 P2 24.8(4) . . ?
Cl2 F2 C33 98.0(6) . . ?
Cl2 F2 P2 111.1(5) . . ?
C33 F2 P2 27.5(3) . . ?
C34 F6 P2 29.1(4) . . ?
C34 F6 Cl1 63.0(4) . . ?
P2 F6 Cl1 71.20(17) . . ?
C34 F4 P2 21.4(6) . . ?
C34 F4 Cl1 62.3(7) . . ?
P2 F4 Cl1 68.5(2) . . ?
C33 F3 P2 28.2(3) . . ?
C33 F3 C34 54.2(4) . . ?
P2 F3 C34 26.2(3) . . ?
Cl1 F5 P2 93.4(3) . . ?
Cl1 F5 C34 71.0(4) . . ?
P2 F5 C34 25.1(3) . . ?
P2 C33 F1 115.2(8) . . ?
P2 C33 F2 93.3(8) . . ?
F1 C33 F2 132.5(7) . . ?
P2 C33 F3 85.1(7) . . ?
F1 C33 F3 116.4(7) . . ?
F2 C33 F3 102.4(6) . . ?
P2 C33 C34 13.0(4) . . ?
F1 C33 C34 124.1(7) . . ?
F2 C33 C34 91.7(7) . . ?
F3 C33 C34 72.8(6) . . ?
P2 C33 Cl2 108.4(7) . . ?
F1 C33 Cl2 101.7(5) . . ?
F2 C33 Cl2 31.0(3) . . ?
F3 C33 Cl2 129.3(5) . . ?
C34 C33 Cl2 112.6(6) . . ?
P2 C34 F4 131.9(13) . . ?
P2 C34 F6 85.4(9) . . ?
F4 C34 F6 141.9(10) . . ?
P2 C34 C33 12.6(4) . . ?
F4 C34 C33 128.6(10) . . ?
F6 C34 C33 89.5(7) . . ?
P2 C34 F3 64.9(7) . . ?
F4 C34 F3 111.9(9) . . ?
F6 C34 F3 89.3(6) . . ?
C33 C34 F3 52.9(5) . . ?
P2 C34 F5 59.9(6) . . ?
F4 C34 F5 102.7(8) . . ?
F6 C34 F5 88.7(5) . . ?
C33 C34 F5 71.8(5) . . ?
F3 C34 F5 124.7(7) . . ?
P2 C34 Cl1 98.2(8) . . ?
F4 C34 Cl1 90.7(8) . . ?
F6 C34 Cl1 73.4(4) . . ?
C33 C34 Cl1 110.8(6) . . ?
F3 C34 Cl1 157.1(7) . . ?
F5 C34 Cl1 42.2(3) . . ?
F5 Cl1 C34 66.7(3) . . ?
F5 Cl1 F6 84.2(2) . . ?
C34 Cl1 F6 43.6(3) . . ?
F5 Cl1 F4 77.2(3) . . ?
C34 Cl1 F4 26.9(3) . . ?
F6 Cl1 F4 67.02(18) . . ?
F5 Cl1 P2 47.89(18) . . ?
C34 Cl1 P2 21.1(3) . . ?
F6 Cl1 P2 45.00(12) . . ?
F4 Cl1 P2 43.87(16) . . ?
F2 Cl2 C33 51.0(4) . . ?
F2 Cl2 P2 45.0(3) . . ?
C33 Cl2 P2 19.4(2) . . ?

_refine_diff_density_max         0.882
_refine_diff_density_min         -0.538
_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_md1
_database_code_depnum_ccdc_archive 'CCDC 1838561'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H52 Br2 Cu2 Fe2 N2 O2 P2'
_chemical_formula_sum            'C54 H52 Br2 Cu2 Fe2 N2 O2 P2'
_chemical_formula_weight         1221.51

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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.7044(2)
_cell_length_b                   10.3913(3)
_cell_length_c                   14.6913(4)
_cell_angle_alpha                71.9240(8)
_cell_angle_beta                 76.6777(10)
_cell_angle_gamma                76.9869(9)
_cell_volume                     1212.17(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.53

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    3.211
_shelx_estimated_absorpt_T_min   0.326
_shelx_estimated_absorpt_T_max   0.391
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.326
_exptl_absorpt_correction_T_max  0.391

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            17963
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.480
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5575
_reflns_number_gt                5015
_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       'Bruker Instrument Service v2014.11.0.1'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0256P)²+0.5253P] 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         5575
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0526
_refine_ls_wR_factor_gt          0.0511
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
Cu Cu 0.41631(2) 0.00136(2) 0.41688(2) 0.01673(6) Uani 1 1 d . . . . .
Br Br 0.32071(2) 0.13389(2) 0.54019(2) 0.01932(5) Uani 1 1 d . . . . .
Fe Fe 0.46704(3) -0.17401(2) 0.18162(2) 0.01487(6) Uani 1 1 d . . . . .
P P 0.41801(5) 0.11849(4) 0.26288(3) 0.01184(8) Uani 1 1 d . . . . .
C1 C 0.35454(19) 0.00924(15) 0.20828(11) 0.0128(3) Uani 1 1 d . . . . .
C2 C 0.26178(19) -0.09985(15) 0.26062(11) 0.0145(3) Uani 1 1 d . . . . .
C3 C 0.2252(2) -0.15226(17) 0.18985(12) 0.0183(3) Uani 1 1 d . . . . .
H3 H 0.165115 -0.223888 0.203474 0.022 Uiso 1 1 calc R U . . .
C4 C 0.2941(2) -0.07895(16) 0.09621(12) 0.0179(3) Uani 1 1 d . . . . .
H4 H 0.288407 -0.093366 0.036378 0.022 Uiso 1 1 calc R U . . .
C5 C 0.3729(2) 0.01962(15) 0.10698(11) 0.0150(3) Uani 1 1 d . . . . .
H5 H 0.428744 0.082348 0.055363 0.018 Uiso 1 1 calc R U . . .
C6 C 0.6708(2) -0.2353(2) 0.24127(14) 0.0309(5) Uani 1 1 d . . . . .
H6 H 0.703638 -0.190180 0.278956 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5749(3) -0.3385(2) 0.27719(14) 0.0365(5) Uani 1 1 d . . . . .
H7 H 0.531259 -0.374839 0.343532 0.044 Uiso 1 1 calc R U . . .
C8 C 0.5542(3) -0.37904(18) 0.19799(16) 0.0327(5) Uani 1 1 d . . . . .
H8 H 0.494207 -0.446923 0.201600 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6388(2) -0.30035(18) 0.11252(13) 0.0251(4) Uani 1 1 d . . . . .
H9 H 0.646665 -0.306684 0.048426 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7098(2) -0.21045(18) 0.13898(14) 0.0251(4) Uani 1 1 d . . . . .
H10 H 0.772566 -0.145056 0.095784 0.030 Uiso 1 1 calc R U . . .
O11 O 0.13767(16) -0.26365(12) 0.38900(9) 0.0249(3) Uani 1 1 d . . . . .
C12 C 0.2242(2) -0.16139(16) 0.36550(12) 0.0157(3) Uani 1 1 d . . . . .
N13 N 0.26479(17) -0.13382(13) 0.43436(10) 0.0163(3) Uani 1 1 d . . . . .
C14 C 0.1993(2) -0.22955(17) 0.52810(12) 0.0202(4) Uani 1 1 d . . . . .
C15 C 0.1197(3) -0.3188(2) 0.49342(14) 0.0375(5) Uani 1 1 d . . . . .
H15A H 0.172834 -0.415768 0.510909 0.045 Uiso 1 1 calc R U . . .
H15B H 0.005016 -0.313764 0.523242 0.045 Uiso 1 1 calc R U . . .
C16 C 0.0755(3) -0.1493(2) 0.58988(15) 0.0358(5) Uani 1 1 d . . . . .
H16A H 0.122704 -0.078388 0.599598 0.054 Uiso 1 1 calc R U . . .
H16B H 0.040380 -0.211668 0.653069 0.054 Uiso 1 1 calc R U . . .
H16C H -0.016552 -0.105931 0.556958 0.054 Uiso 1 1 calc R U . . .
C17 C 0.3336(3) -0.3092(3) 0.58225(17) 0.0489(7) Uani 1 1 d . . . . .
H17A H 0.413592 -0.359709 0.541279 0.073 Uiso 1 1 calc R U . . .
H17B H 0.290970 -0.374163 0.642094 0.073 Uiso 1 1 calc R U . . .
H17C H 0.383681 -0.245648 0.598599 0.073 Uiso 1 1 calc R U . . .
C21 C 0.26662(19) 0.27334(15) 0.24132(11) 0.0135(3) Uani 1 1 d . . . . .
C22 C 0.1624(2) 0.30479(16) 0.17533(12) 0.0169(3) Uani 1 1 d . . . . .
H22 H 0.170300 0.245167 0.136201 0.020 Uiso 1 1 calc R U . . .
C23 C 0.0471(2) 0.42255(18) 0.16633(13) 0.0227(4) Uani 1 1 d . . . . .
H23 H -0.024039 0.442607 0.121650 0.027 Uiso 1 1 calc R U . . .
C24 C 0.0358(2) 0.51073(17) 0.22233(13) 0.0245(4) Uani 1 1 d . . . . .
H24 H -0.043350 0.591074 0.216271 0.029 Uiso 1 1 calc R U . . .
C25 C 0.1399(2) 0.48164(17) 0.28723(13) 0.0242(4) Uani 1 1 d . . . . .
H25 H 0.133097 0.542949 0.324909 0.029 Uiso 1 1 calc R U . . .
C26 C 0.2542(2) 0.36346(16) 0.29749(12) 0.0181(3) Uani 1 1 d . . . . .
H26 H 0.324248 0.343556 0.342785 0.022 Uiso 1 1 calc R U . . .
C27 C 0.59262(19) 0.17610(16) 0.17462(11) 0.0149(3) Uani 1 1 d . . . . .
C28 C 0.7439(2) 0.10398(18) 0.19012(13) 0.0230(4) Uani 1 1 d . . . . .
H28 H 0.754515 0.029279 0.246572 0.028 Uiso 1 1 calc R U . . .
C29 C 0.8798(2) 0.1404(2) 0.12358(15) 0.0280(4) Uani 1 1 d . . . . .
H29 H 0.982355 0.088805 0.133849 0.034 Uiso 1 1 calc R U . . .
C30 C 0.8661(2) 0.25144(19) 0.04251(14) 0.0258(4) Uani 1 1 d . . . . .
H30 H 0.958929 0.275776 -0.003043 0.031 Uiso 1 1 calc R U . . .
C31 C 0.7171(2) 0.32684(18) 0.02798(13) 0.0233(4) Uani 1 1 d . . . . .
H31 H 0.707750 0.404408 -0.026826 0.028 Uiso 1 1 calc R U . . .
C32 C 0.5808(2) 0.28956(17) 0.09327(12) 0.0186(3) Uani 1 1 d . . . . .
H32 H 0.478621 0.341569 0.082585 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
Cu N13 2.0574(14) . ?
Cu P 2.2100(4) . ?
Cu Br 2.4916(3) . ?
Cu Br 2.5058(3) 2_656 ?
Fe C2 2.0280(16) . ?
Fe C7 2.0417(18) . ?
Fe C10 2.0442(18) . ?
Fe C6 2.0445(19) . ?
Fe C3 2.0449(17) . ?
Fe C1 2.0457(15) . ?
Fe C8 2.0520(18) . ?
Fe C5 2.0555(15) . ?
Fe C9 2.0574(17) . ?
Fe C4 2.0613(16) . ?
P C1 1.8136(16) . ?
P C21 1.8296(16) . ?
P C27 1.8357(16) . ?
C1 C5 1.432(2) . ?
C1 C2 1.454(2) . ?
C2 C3 1.436(2) . ?
C2 C12 1.463(2) . ?
C3 C4 1.417(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.405(3) . ?
C6 C10 1.415(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.414(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.415(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
O11 C12 1.352(2) . ?
O11 C15 1.446(2) . ?
C12 N13 1.273(2) . ?
N13 C14 1.502(2) . ?
C14 C17 1.506(3) . ?
C14 C16 1.515(3) . ?
C14 C15 1.531(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C22 1.395(2) . ?
C21 C26 1.401(2) . ?
C22 C23 1.389(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.391(2) . ?
C27 C32 1.399(2) . ?
C28 C29 1.392(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(2) . ?
C31 H31 0.9500 . ?
C32 H32 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
N13 Cu P 101.48(4) . . ?
N13 Cu Br 110.53(4) . . ?
P Cu Br 117.011(13) . . ?
N13 Cu Br 108.46(4) . 2_656 ?
P Cu Br 116.228(14) . 2_656 ?
Br Cu Br 103.054(8) . 2_656 ?
Cu Br Cu 76.946(9) . 2_656 ?
C2 Fe C7 105.70(7) . . ?
C2 Fe C10 154.40(7) . . ?
C7 Fe C10 67.85(8) . . ?
C2 Fe C6 118.60(7) . . ?
C7 Fe C6 40.22(9) . . ?
C10 Fe C6 40.51(8) . . ?
C2 Fe C3 41.28(6) . . ?
C7 Fe C3 117.92(8) . . ?
C10 Fe C3 163.99(7) . . ?
C6 Fe C3 152.75(8) . . ?
C2 Fe C1 41.81(6) . . ?
C7 Fe C1 125.99(7) . . ?
C10 Fe C1 120.63(7) . . ?
C6 Fe C1 108.15(7) . . ?
C3 Fe C1 69.45(6) . . ?
C2 Fe C8 124.13(7) . . ?
C7 Fe C8 40.41(9) . . ?
C10 Fe C8 67.97(8) . . ?
C6 Fe C8 67.91(8) . . ?
C3 Fe C8 106.03(8) . . ?
C1 Fe C8 162.95(7) . . ?
C2 Fe C5 69.13(6) . . ?
C7 Fe C5 164.86(8) . . ?
C10 Fe C5 110.30(7) . . ?
C6 Fe C5 128.65(8) . . ?
C3 Fe C5 68.22(7) . . ?
C1 Fe C5 40.87(6) . . ?
C8 Fe C5 154.20(8) . . ?
C2 Fe C9 162.14(7) . . ?
C7 Fe C9 67.62(7) . . ?
C10 Fe C9 40.36(8) . . ?
C6 Fe C9 67.79(7) . . ?
C3 Fe C9 125.69(7) . . ?
C1 Fe C9 155.39(7) . . ?
C8 Fe C9 40.22(8) . . ?
C5 Fe C9 121.46(7) . . ?
C2 Fe C4 68.88(6) . . ?
C7 Fe C4 152.64(9) . . ?
C10 Fe C4 128.27(7) . . ?
C6 Fe C4 165.98(8) . . ?
C3 Fe C4 40.36(7) . . ?
C1 Fe C4 68.78(6) . . ?
C8 Fe C4 119.09(8) . . ?
C5 Fe C4 40.30(6) . . ?
C9 Fe C4 108.94(7) . . ?
C1 P C21 102.41(7) . . ?
C1 P C27 103.03(7) . . ?
C21 P C27 101.67(7) . . ?
C1 P Cu 105.17(5) . . ?
C21 P Cu 115.43(5) . . ?
C27 P Cu 126.21(5) . . ?
C5 C1 C2 106.79(13) . . ?
C5 C1 P 127.65(12) . . ?
C2 C1 P 125.37(12) . . ?
C5 C1 Fe 69.93(8) . . ?
C2 C1 Fe 68.44(8) . . ?
P C1 Fe 130.35(8) . . ?
C3 C2 C1 107.51(14) . . ?
C3 C2 C12 123.28(14) . . ?
C1 C2 C12 128.86(14) . . ?
C3 C2 Fe 70.00(9) . . ?
C1 C2 Fe 69.75(9) . . ?
C12 C2 Fe 120.30(11) . . ?
C4 C3 C2 108.37(14) . . ?
C4 C3 Fe 70.44(10) . . ?
C2 C3 Fe 68.73(9) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe C3 H3 126.6 . . ?
C3 C4 C5 108.40(14) . . ?
C3 C4 Fe 69.20(10) . . ?
C5 C4 Fe 69.63(9) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe C4 H4 126.9 . . ?
C4 C5 C1 108.94(14) . . ?
C4 C5 Fe 70.07(9) . . ?
C1 C5 Fe 69.19(9) . . ?
C4 C5 H5 125.5 . . ?
C1 C5 H5 125.5 . . ?
Fe C5 H5 126.8 . . ?
C7 C6 C10 107.91(17) . . ?
C7 C6 Fe 69.78(12) . . ?
C10 C6 Fe 69.73(11) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 H6 126.0 . . ?
Fe C6 H6 126.0 . . ?
C6 C7 C8 108.53(17) . . ?
C6 C7 Fe 70.00(11) . . ?
C8 C7 Fe 70.18(11) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 H7 125.7 . . ?
Fe C7 H7 125.7 . . ?
C9 C8 C7 107.59(18) . . ?
C9 C8 Fe 70.10(10) . . ?
C7 C8 Fe 69.40(10) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
Fe C8 H8 125.9 . . ?
C8 C9 C10 108.13(17) . . ?
C8 C9 Fe 69.69(10) . . ?
C10 C9 Fe 69.32(10) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 126.6 . . ?
C9 C10 C6 107.84(18) . . ?
C9 C10 Fe 70.32(11) . . ?
C6 C10 Fe 69.76(11) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe C10 H10 125.4 . . ?
C12 O11 C15 106.18(14) . . ?
N13 C12 O11 117.87(14) . . ?
N13 C12 C2 129.06(15) . . ?
O11 C12 C2 113.05(14) . . ?
C12 N13 C14 107.69(13) . . ?
C12 N13 Cu 125.21(11) . . ?
C14 N13 Cu 126.70(11) . . ?
N13 C14 C17 109.76(15) . . ?
N13 C14 C16 110.17(14) . . ?
C17 C14 C16 110.20(18) . . ?
N13 C14 C15 102.50(13) . . ?
C17 C14 C15 113.65(18) . . ?
C16 C14 C15 110.31(17) . . ?
O11 C15 C14 105.66(14) . . ?
O11 C15 H15A 110.6 . . ?
C14 C15 H15A 110.6 . . ?
O11 C15 H15B 110.6 . . ?
C14 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C26 118.81(15) . . ?
C22 C21 P 124.55(12) . . ?
C26 C21 P 116.62(12) . . ?
C23 C22 C21 120.55(15) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.13(17) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.90(16) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.35(16) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.26(16) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C28 C27 C32 118.60(15) . . ?
C28 C27 P 118.25(12) . . ?
C32 C27 P 123.15(13) . . ?
C27 C28 C29 120.55(17) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 120.19(17) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 119.84(17) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.20(17) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 120.57(16) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_md20
_database_code_depnum_ccdc_archive 'CCDC 1838563'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H52 Ag2 Cl2 Fe2 N2 O2 P2'
_chemical_formula_sum            'C54 H52 Ag2 Cl2 Fe2 N2 O2 P2'
_chemical_formula_weight         1221.25

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'
O O 0.0106 0.0060 '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'
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'
Ag Ag -0.8971 1.1015 '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                   11.4719(3)
_cell_length_b                   12.1037(3)
_cell_length_c                   17.9417(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.1631(9)
_cell_angle_gamma                90
_cell_volume                     2452.16(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7762
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.585
_shelx_estimated_absorpt_T_min   0.570
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_T_max  0.833

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19272
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.803
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5634
_reflns_number_gt                4694
_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       'Bruker Instrument Service v2014.11.0.1'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+1.6720P] 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         5634
_refine_ls_number_parameters     321
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0634
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.089
_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
Ag Ag 0.07346(2) 0.37533(2) 0.03856(2) 0.02709(6) Uani 1 1 d . . . . .
Fe Fe 0.35200(3) 0.33724(3) 0.24089(2) 0.02064(8) Uani 1 1 d . . . . .
P P 0.22352(5) 0.23544(4) 0.06445(3) 0.01565(11) Uani 1 1 d . . . . .
Cl Cl -0.11944(6) 0.41202(5) -0.05246(5) 0.04483(19) Uani 1 1 d . . . . .
C1 C 0.27114(19) 0.22324(17) 0.16569(12) 0.0189(4) Uani 1 1 d . . . . .
C2 C 0.2019(2) 0.24546(19) 0.22416(12) 0.0235(5) Uani 1 1 d . . . . .
C3 C 0.2749(2) 0.2180(2) 0.29589(13) 0.0309(6) Uani 1 1 d . . . . .
H3 H 0.252278 0.224398 0.344147 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3846(3) 0.1806(2) 0.28233(14) 0.0330(6) Uani 1 1 d . . . . .
H4 H 0.448863 0.157279 0.319953 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3844(2) 0.18306(19) 0.20308(13) 0.0278(5) Uani 1 1 d . . . . .
H5 H 0.448251 0.161787 0.178925 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3665(2) 0.4840(2) 0.18686(16) 0.0314(6) Uani 1 1 d . . . . .
H6 H 0.334537 0.500594 0.135575 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3098(3) 0.5005(2) 0.24912(17) 0.0397(7) Uani 1 1 d . . . . .
H7 H 0.232741 0.530363 0.247083 0.048 Uiso 1 1 calc R U . . .
C8 C 0.3859(3) 0.4655(2) 0.31497(18) 0.0513(9) Uani 1 1 d . . . . .
H8 H 0.369233 0.467237 0.364978 0.062 Uiso 1 1 calc R U . . .
C9 C 0.4913(3) 0.4275(3) 0.2936(2) 0.0538(10) Uani 1 1 d . . . . .
H9 H 0.558588 0.399361 0.326675 0.065 Uiso 1 1 calc R U . . .
C10 C 0.4791(2) 0.4387(2) 0.21359(18) 0.0407(7) Uani 1 1 d . . . . .
H10 H 0.536534 0.419104 0.183691 0.049 Uiso 1 1 calc R U . . .
C12 C 0.0837(2) 0.2912(2) 0.21844(13) 0.0293(6) Uani 1 1 d . . . . .
N13 N 0.00938(18) 0.31872(18) 0.16063(11) 0.0282(5) Uani 1 1 d . . . . .
C14 C -0.0944(2) 0.3682(3) 0.18870(17) 0.0405(7) Uani 1 1 d . . . . .
O11A O 0.0513(2) 0.2951(3) 0.28854(13) 0.0383(7) Uani 0.809(3) 1 d . . P A 1
C15A C -0.0714(3) 0.3273(4) 0.2724(2) 0.0437(9) Uani 0.809(3) 1 d . . P A 1
H15A H -0.087098 0.387162 0.306872 0.052 Uiso 0.809(3) 1 calc R U P A 1
H15B H -0.123178 0.263704 0.278494 0.052 Uiso 0.809(3) 1 calc R U P A 1
C16A C -0.2068(3) 0.3264(5) 0.1446(3) 0.0634(13) Uani 0.809(3) 1 d . U P A 1
H16A H -0.273261 0.354319 0.166772 0.095 Uiso 0.809(3) 1 calc R U P A 1
H16B H -0.206697 0.245501 0.145788 0.095 Uiso 0.809(3) 1 calc R U P A 1
H16C H -0.214885 0.351827 0.092097 0.095 Uiso 0.809(3) 1 calc R U P A 1
C17A C -0.0816(4) 0.4926(4) 0.1862(3) 0.0637(13) Uani 0.809(3) 1 d . . P A 1
H17A H -0.147387 0.527524 0.205559 0.096 Uiso 0.809(3) 1 calc R U P A 1
H17B H -0.082752 0.516258 0.133836 0.096 Uiso 0.809(3) 1 calc R U P A 1
H17C H -0.006468 0.514664 0.217608 0.096 Uiso 0.809(3) 1 calc R U P A 1
O11B O 0.0547(10) 0.3632(11) 0.2784(6) 0.0383(7) Uani 0.191(3) 1 d . . P A 2
C15B C -0.0561(13) 0.4257(15) 0.2532(9) 0.0437(9) Uani 0.191(3) 1 d . . P A 2
H15C H -0.111370 0.420100 0.289602 0.052 Uiso 0.191(3) 1 calc R U P A 2
H15D H -0.040925 0.504360 0.243130 0.052 Uiso 0.191(3) 1 calc R U P A 2
C16B C -0.1974(15) 0.275(2) 0.1930(12) 0.0634(13) Uani 0.191(3) 1 d . U P A 2
H16D H -0.164728 0.215720 0.227879 0.095 Uiso 0.191(3) 1 calc R U P A 2
H16E H -0.224456 0.243605 0.142470 0.095 Uiso 0.191(3) 1 calc R U P A 2
H16F H -0.264428 0.309337 0.211150 0.095 Uiso 0.191(3) 1 calc R U P A 2
C17B C -0.1750(12) 0.4475(12) 0.1231(7) 0.034(3) Uani 0.191(3) 1 d . U P A 2
H17D H -0.243348 0.476681 0.142622 0.051 Uiso 0.191(3) 1 calc R U P A 2
H17E H -0.202566 0.403500 0.077510 0.051 Uiso 0.191(3) 1 calc R U P A 2
H17F H -0.126367 0.508991 0.110429 0.051 Uiso 0.191(3) 1 calc R U P A 2
C21 C 0.18542(18) 0.09347(17) 0.03578(12) 0.0162(4) Uani 1 1 d . . . . .
C22 C 0.20550(19) 0.00344(17) 0.08416(12) 0.0191(4) Uani 1 1 d . . . . .
H22 H 0.238963 0.014485 0.135943 0.023 Uiso 1 1 calc R U . . .
C23 C 0.1770(2) -0.10320(19) 0.05750(14) 0.0239(5) Uani 1 1 d . . . . .
H23 H 0.190381 -0.164286 0.091172 0.029 Uiso 1 1 calc R U . . .
C24 C 0.1294(2) -0.1199(2) -0.01790(14) 0.0265(5) Uani 1 1 d . . . . .
H24 H 0.110154 -0.192507 -0.036208 0.032 Uiso 1 1 calc R U . . .
C25 C 0.1096(2) -0.0304(2) -0.06679(14) 0.0282(5) Uani 1 1 d . . . . .
H25 H 0.077368 -0.041819 -0.118718 0.034 Uiso 1 1 calc R U . . .
C26 C 0.1368(2) 0.0757(2) -0.04013(13) 0.0229(5) Uani 1 1 d . . . . .
H26 H 0.122173 0.136672 -0.073808 0.027 Uiso 1 1 calc R U . . .
C27 C 0.36302(18) 0.25051(18) 0.02934(12) 0.0177(4) Uani 1 1 d . . . . .
C28 C 0.3890(2) 0.35125(19) -0.00101(12) 0.0217(5) Uani 1 1 d . . . . .
H28 H 0.334433 0.410749 -0.003703 0.026 Uiso 1 1 calc R U . . .
C29 C 0.4956(2) 0.3650(2) -0.02760(13) 0.0268(5) Uani 1 1 d . . . . .
H29 H 0.512923 0.434100 -0.048295 0.032 Uiso 1 1 calc R U . . .
C30 C 0.5758(2) 0.2794(2) -0.02409(14) 0.0289(5) Uani 1 1 d . . . . .
H30 H 0.648649 0.289867 -0.041351 0.035 Uiso 1 1 calc R U . . .
C31 C 0.5493(2) 0.1779(2) 0.00480(14) 0.0284(5) Uani 1 1 d . . . . .
H31 H 0.603836 0.118446 0.006905 0.034 Uiso 1 1 calc R U . . .
C32 C 0.44324(19) 0.16310(19) 0.03061(13) 0.0228(5) Uani 1 1 d . . . . .
H32 H 0.424895 0.092970 0.049326 0.027 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
Ag P 2.4008(6) . ?
Ag N13 2.525(2) . ?
Ag Cl 2.5467(6) . ?
Ag Cl 2.6303(7) 3_565 ?
Fe C2 2.026(2) . ?
Fe C9 2.027(3) . ?
Fe C10 2.031(3) . ?
Fe C1 2.035(2) . ?
Fe C3 2.036(2) . ?
Fe C8 2.036(3) . ?
Fe C5 2.042(2) . ?
Fe C6 2.045(2) . ?
Fe C7 2.046(3) . ?
Fe C4 2.047(2) . ?
P C1 1.808(2) . ?
P C21 1.825(2) . ?
P C27 1.829(2) . ?
C1 C5 1.438(3) . ?
C1 C2 1.448(3) . ?
C2 C3 1.445(3) . ?
C2 C12 1.452(3) . ?
C3 C4 1.399(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.403(4) . ?
C6 C10 1.407(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.404(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 N13 1.265(3) . ?
C12 O11A 1.374(3) . ?
C12 O11B 1.467(11) . ?
N13 C14 1.497(3) . ?
C14 C15B 1.355(15) . ?
C14 C16A 1.477(5) . ?
C14 C17A 1.515(5) . ?
C14 C15A 1.558(5) . ?
C14 C16B 1.65(2) . ?
C14 C17B 1.667(14) . ?
O11A C15A 1.440(4) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
O11B C15B 1.48(2) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C21 C22 1.387(3) . ?
C21 C26 1.394(3) . ?
C22 C23 1.395(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.389(3) . ?
C27 C32 1.400(3) . ?
C28 C29 1.398(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(3) . ?
C31 H31 0.9500 . ?
C32 H32 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
P Ag N13 87.10(5) . . ?
P Ag Cl 139.41(2) . . ?
N13 Ag Cl 104.51(5) . . ?
P Ag Cl 123.15(2) . 3_565 ?
N13 Ag Cl 105.52(5) . 3_565 ?
Cl Ag Cl 91.56(2) . 3_565 ?
C2 Fe C9 160.73(13) . . ?
C2 Fe C10 157.38(11) . . ?
C9 Fe C10 41.07(13) . . ?
C2 Fe C1 41.78(8) . . ?
C9 Fe C1 154.71(13) . . ?
C10 Fe C1 120.83(11) . . ?
C2 Fe C3 41.67(9) . . ?
C9 Fe C3 122.00(12) . . ?
C10 Fe C3 159.53(11) . . ?
C1 Fe C3 69.81(9) . . ?
C2 Fe C8 125.03(13) . . ?
C9 Fe C8 40.59(14) . . ?
C10 Fe C8 68.53(14) . . ?
C1 Fe C8 164.11(13) . . ?
C3 Fe C8 105.85(12) . . ?
C2 Fe C5 69.49(10) . . ?
C9 Fe C5 118.21(13) . . ?
C10 Fe C5 106.96(12) . . ?
C1 Fe C5 41.29(9) . . ?
C3 Fe C5 68.50(11) . . ?
C8 Fe C5 152.72(12) . . ?
C2 Fe C6 122.99(10) . . ?
C9 Fe C6 68.24(11) . . ?
C10 Fe C6 40.39(11) . . ?
C1 Fe C6 109.91(10) . . ?
C3 Fe C6 157.56(11) . . ?
C8 Fe C6 67.95(12) . . ?
C5 Fe C6 126.99(11) . . ?
C2 Fe C7 109.55(11) . . ?
C9 Fe C7 67.84(13) . . ?
C10 Fe C7 67.82(12) . . ?
C1 Fe C7 128.08(10) . . ?
C3 Fe C7 121.40(12) . . ?
C8 Fe C7 40.24(12) . . ?
C5 Fe C7 164.99(11) . . ?
C6 Fe C7 40.11(11) . . ?
C2 Fe C4 69.03(10) . . ?
C9 Fe C4 104.54(12) . . ?
C10 Fe C4 123.67(11) . . ?
C1 Fe C4 69.24(9) . . ?
C3 Fe C4 40.07(11) . . ?
C8 Fe C4 117.88(12) . . ?
C5 Fe C4 40.69(10) . . ?
C6 Fe C4 162.18(11) . . ?
C7 Fe C4 154.01(11) . . ?
C1 P C21 102.78(10) . . ?
C1 P C27 103.09(10) . . ?
C21 P C27 100.22(9) . . ?
C1 P Ag 109.34(7) . . ?
C21 P Ag 118.80(7) . . ?
C27 P Ag 120.27(7) . . ?
Ag Cl Ag 88.44(2) . 3_565 ?
C5 C1 C2 106.91(19) . . ?
C5 C1 P 125.75(17) . . ?
C2 C1 P 127.26(17) . . ?
C5 C1 Fe 69.60(13) . . ?
C2 C1 Fe 68.78(12) . . ?
P C1 Fe 129.20(12) . . ?
C3 C2 C1 107.3(2) . . ?
C3 C2 C12 122.6(2) . . ?
C1 C2 C12 130.1(2) . . ?
C3 C2 Fe 69.51(13) . . ?
C1 C2 Fe 69.44(12) . . ?
C12 C2 Fe 124.07(17) . . ?
C4 C3 C2 108.5(2) . . ?
C4 C3 Fe 70.39(15) . . ?
C2 C3 Fe 68.81(13) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe C3 H3 126.6 . . ?
C3 C4 C5 108.9(2) . . ?
C3 C4 Fe 69.54(14) . . ?
C5 C4 Fe 69.47(14) . . ?
C3 C4 H4 125.5 . . ?
C5 C4 H4 125.5 . . ?
Fe C4 H4 127.0 . . ?
C4 C5 C1 108.4(2) . . ?
C4 C5 Fe 69.84(14) . . ?
C1 C5 Fe 69.11(13) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe C5 H5 126.8 . . ?
C7 C6 C10 108.1(3) . . ?
C7 C6 Fe 69.99(15) . . ?
C10 C6 Fe 69.29(15) . . ?
C7 C6 H6 125.9 . . ?
C10 C6 H6 125.9 . . ?
Fe C6 H6 126.3 . . ?
C6 C7 C8 108.7(3) . . ?
C6 C7 Fe 69.90(15) . . ?
C8 C7 Fe 69.51(17) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 H7 125.7 . . ?
Fe C7 H7 126.5 . . ?
C7 C8 C9 107.8(3) . . ?
C7 C8 Fe 70.25(15) . . ?
C9 C8 Fe 69.34(17) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Fe C8 H8 125.9 . . ?
C8 C9 C10 107.9(3) . . ?
C8 C9 Fe 70.07(16) . . ?
C10 C9 Fe 69.63(15) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe C9 H9 125.8 . . ?
C6 C10 C9 107.6(3) . . ?
C6 C10 Fe 70.32(14) . . ?
C9 C10 Fe 69.29(16) . . ?
C6 C10 H10 126.2 . . ?
C9 C10 H10 126.2 . . ?
Fe C10 H10 125.7 . . ?
N13 C12 O11A 119.3(2) . . ?
N13 C12 C2 130.1(2) . . ?
O11A C12 C2 110.4(2) . . ?
N13 C12 O11B 103.8(5) . . ?
C2 C12 O11B 120.3(5) . . ?
C12 N13 C14 106.9(2) . . ?
C12 N13 Ag 121.69(16) . . ?
C14 N13 Ag 123.62(17) . . ?
C15B C14 N13 109.6(6) . . ?
C16A C14 N13 110.7(2) . . ?
C16A C14 C17A 113.8(4) . . ?
N13 C14 C17A 107.5(3) . . ?
C16A C14 C15A 113.0(3) . . ?
N13 C14 C15A 100.8(2) . . ?
C17A C14 C15A 110.1(3) . . ?
C15B C14 C16B 116.1(10) . . ?
N13 C14 C16B 111.1(7) . . ?
C15B C14 C17B 111.3(10) . . ?
N13 C14 C17B 111.6(5) . . ?
C16B C14 C17B 96.6(10) . . ?
C12 O11A C15A 103.7(2) . . ?
O11A C15A C14 105.9(2) . . ?
O11A C15A H15A 110.6 . . ?
C14 C15A H15A 110.6 . . ?
O11A C15A H15B 110.6 . . ?
C14 C15A H15B 110.6 . . ?
H15A C15A H15B 108.7 . . ?
C14 C16A H16A 109.5 . . ?
C14 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C14 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14 C17A H17A 109.5 . . ?
C14 C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C14 C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C12 O11B C15B 111.9(9) . . ?
C14 C15B O11B 97.5(10) . . ?
C14 C15B H15C 112.3 . . ?
O11B C15B H15C 112.3 . . ?
C14 C15B H15D 112.3 . . ?
O11B C15B H15D 112.3 . . ?
H15C C15B H15D 109.9 . . ?
C14 C16B H16D 109.5 . . ?
C14 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C14 C17B H17D 109.5 . . ?
C14 C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C14 C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C22 C21 C26 118.9(2) . . ?
C22 C21 P 123.95(16) . . ?
C26 C21 P 117.10(17) . . ?
C21 C22 C23 120.6(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 120.5(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C28 C27 C32 118.9(2) . . ?
C28 C27 P 118.94(16) . . ?
C32 C27 P 122.11(17) . . ?
C27 C28 C29 120.0(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.7(2) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 119.6(2) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 120.6(2) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?

_refine_diff_density_max         0.624
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_ob262
_database_code_depnum_ccdc_archive 'CCDC 1838565'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H52 Ag Fe2 N2 O2 P2, Cl O4'
_chemical_formula_sum            'C54 H52 Ag Cl Fe2 N2 O6 P2'
_chemical_formula_weight         1141.93

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'
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.2448(7)
_cell_length_b                   19.9704(14)
_cell_length_c                   11.2323(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2522.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             1168

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.120
_shelx_estimated_absorpt_T_min   0.771
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            28692
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.078
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5822
_reflns_number_gt                5796
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          
;
 Refined as a 2-component inversion twin. BASF = 0.22646.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0196P)²+0.5626P] 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_abs_structure_details 
;
 Twinning involves inversion, so the Flack parameter cannot be determined.
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5822
_refine_ls_number_parameters     311
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0169
_refine_ls_wR_factor_ref         0.0404
_refine_ls_wR_factor_gt          0.0403
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.084
_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
Ag Ag 0.500000 1.000000 0.21205(2) 0.01133(6) Uani 1 2 d S T P . .
Fe Fe 0.38852(3) 1.23967(2) 0.19394(4) 0.01466(9) Uani 1 1 d . . . . .
P P 0.56413(5) 1.10567(3) 0.29699(6) 0.01171(12) Uani 1 1 d . . . . .
O11 O 0.3258(2) 1.13691(10) -0.05730(18) 0.0204(4) Uani 1 1 d . . . . .
C12 C 0.3945(2) 1.11756(13) 0.0369(2) 0.0132(5) Uani 1 1 d . . . . .
N13 N 0.3848(2) 1.05754(10) 0.0722(2) 0.0139(4) Uani 1 1 d . . . . .
C14 C 0.2864(3) 1.02599(14) 0.0033(3) 0.0171(5) Uani 1 1 d . . . . .
C15 C 0.2737(3) 1.07498(14) -0.1018(3) 0.0224(6) Uani 1 1 d . . . . .
H15A H 0.317240 1.058514 -0.172583 0.027 Uiso 1 1 calc R U . . .
H15B H 0.189026 1.081491 -0.123099 0.027 Uiso 1 1 calc R U . . .
C16 C 0.3186(3) 0.95610(14) -0.0385(3) 0.0242(7) Uani 1 1 d . . . . .
H16A H 0.391210 0.958010 -0.086590 0.036 Uiso 1 1 calc R U . . .
H16B H 0.253432 0.937932 -0.086623 0.036 Uiso 1 1 calc R U . . .
H16C H 0.331847 0.927183 0.030728 0.036 Uiso 1 1 calc R U . . .
C17 C 0.1766(3) 1.02512(16) 0.0827(3) 0.0251(6) Uani 1 1 d . . . . .
H17A H 0.195239 1.001991 0.157354 0.038 Uiso 1 1 calc R U . . .
H17B H 0.111894 1.001618 0.041868 0.038 Uiso 1 1 calc R U . . .
H17C H 0.152098 1.071198 0.099966 0.038 Uiso 1 1 calc R U . . .
C1 C 0.5291(2) 1.17493(11) 0.1988(2) 0.0136(5) Uani 1 1 d . . . . .
C2 C 0.4665(2) 1.17209(13) 0.0859(2) 0.0145(5) Uani 1 1 d . . . . .
C3 C 0.4710(2) 1.23742(14) 0.0325(3) 0.0188(6) Uani 1 1 d . . . . .
H3 H 0.437617 1.249697 -0.042010 0.023 Uiso 1 1 calc R U . . .
C4 C 0.5341(3) 1.28033(14) 0.1107(3) 0.0211(6) Uani 1 1 d . . . . .
H4 H 0.550420 1.326386 0.097179 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5689(2) 1.24323(13) 0.2123(3) 0.0184(5) Uani 1 1 d . . . . .
H5 H 0.611502 1.260479 0.278613 0.022 Uiso 1 1 calc R U . . .
C6 C 0.2547(3) 1.20737(17) 0.3017(4) 0.0381(9) Uani 1 1 d . . . . .
H6 H 0.250965 1.164926 0.339724 0.046 Uiso 1 1 calc R U . . .
C7 C 0.2096(3) 1.22272(15) 0.1888(4) 0.0296(8) Uani 1 1 d . . . . .
H7 H 0.170223 1.192394 0.136901 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2326(3) 1.29091(15) 0.1651(3) 0.0232(6) Uani 1 1 d . . . . .
H8 H 0.210966 1.314496 0.094912 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2935(3) 1.31794(16) 0.2642(3) 0.0282(7) Uani 1 1 d . . . . .
H9 H 0.320463 1.362782 0.272382 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3069(3) 1.2660(2) 0.3494(3) 0.0393(10) Uani 1 1 d . . . . .
H10 H 0.344329 1.269826 0.424898 0.047 Uiso 1 1 calc R U . . .
C21 C 0.7240(2) 1.11400(13) 0.3201(2) 0.0150(5) Uani 1 1 d . . . . .
C22 C 0.7978(2) 1.14082(14) 0.2339(3) 0.0199(6) Uani 1 1 d . . . . .
H22 H 0.764377 1.162151 0.166119 0.024 Uiso 1 1 calc R U . . .
C23 C 0.9214(3) 1.13671(17) 0.2459(3) 0.0277(7) Uani 1 1 d . . . . .
H23 H 0.971543 1.155020 0.186111 0.033 Uiso 1 1 calc R U . . .
C24 C 0.9704(3) 1.10609(17) 0.3444(3) 0.0325(8) Uani 1 1 d . . . . .
H24 H 1.054352 1.102989 0.352086 0.039 Uiso 1 1 calc R U . . .
C25 C 0.8973(3) 1.07980(17) 0.4322(3) 0.0294(7) Uani 1 1 d . . . . .
H25 H 0.931178 1.059513 0.500759 0.035 Uiso 1 1 calc R U . . .
C26 C 0.7747(3) 1.08312(15) 0.4200(3) 0.0210(6) Uani 1 1 d . . . . .
H26 H 0.724841 1.064365 0.479618 0.025 Uiso 1 1 calc R U . . .
C27 C 0.4996(3) 1.12752(12) 0.4400(2) 0.0153(5) Uani 1 1 d . . . . .
C28 C 0.3992(3) 1.09245(16) 0.4776(3) 0.0229(6) Uani 1 1 d . . . . .
H28 H 0.370501 1.055825 0.431952 0.027 Uiso 1 1 calc R U . . .
C29 C 0.3408(3) 1.11091(19) 0.5820(3) 0.0312(8) Uani 1 1 d . . . . .
H29 H 0.271854 1.087234 0.606934 0.037 Uiso 1 1 calc R U . . .
C30 C 0.3834(3) 1.16380(19) 0.6491(3) 0.0311(7) Uani 1 1 d . . . . .
H30 H 0.342908 1.176703 0.719753 0.037 Uiso 1 1 calc R U . . .
C31 C 0.4843(3) 1.19798(16) 0.6142(3) 0.0272(7) Uani 1 1 d . . . . .
H31 H 0.514027 1.233583 0.661757 0.033 Uiso 1 1 calc R U . . .
C32 C 0.5425(3) 1.18039(15) 0.5096(3) 0.0209(6) Uani 1 1 d . . . . .
H32 H 0.611395 1.204275 0.485374 0.025 Uiso 1 1 calc R U . . .
Cl Cl 0.500000 0.500000 0.24446(8) 0.0296(2) Uani 1 2 d S T P . .
O1 O 0.4755(3) 0.44418(12) 0.1677(3) 0.0523(8) Uani 1 1 d . . . . .
O2 O 0.6018(3) 0.4863(2) 0.3163(3) 0.0801(12) Uani 1 1 d . 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
Ag N13 2.337(2) 2_675 ?
Ag N13 2.337(2) . ?
Ag P 2.4255(6) . ?
Ag P 2.4255(6) 2_675 ?
Fe C2 2.016(3) . ?
Fe C6 2.036(3) . ?
Fe C3 2.037(3) . ?
Fe C5 2.040(3) . ?
Fe C7 2.041(3) . ?
Fe C10 2.041(3) . ?
Fe C1 2.043(2) . ?
Fe C9 2.052(3) . ?
Fe C4 2.053(3) . ?
Fe C8 2.056(3) . ?
P C1 1.812(3) . ?
P C27 1.816(3) . ?
P C21 1.824(3) . ?
O11 C12 1.365(3) . ?
O11 C15 1.457(3) . ?
C12 N13 1.267(3) . ?
C12 C2 1.465(4) . ?
N13 C14 1.490(3) . ?
C14 C16 1.516(4) . ?
C14 C17 1.524(4) . ?
C14 C15 1.540(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C1 C5 1.444(3) . ?
C1 C2 1.452(4) . ?
C2 C3 1.437(4) . ?
C3 C4 1.417(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.416(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.400(6) . ?
C6 C10 1.414(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.411(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.420(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C21 C22 1.384(4) . ?
C21 C26 1.401(4) . ?
C22 C23 1.398(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.395(4) . ?
C27 C32 1.399(4) . ?
C28 C29 1.393(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
Cl O2 1.427(3) 2_665 ?
Cl O2 1.427(3) . ?
Cl O1 1.436(3) . ?
Cl O1 1.436(3) 2_665 ?

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
N13 Ag N13 95.57(12) 2_675 . ?
N13 Ag P 121.82(6) 2_675 . ?
N13 Ag P 90.07(5) . . ?
N13 Ag P 90.08(5) 2_675 2_675 ?
N13 Ag P 121.82(6) . 2_675 ?
P Ag P 133.68(3) . 2_675 ?
C2 Fe C6 117.86(13) . . ?
C2 Fe C3 41.52(11) . . ?
C6 Fe C3 149.18(16) . . ?
C2 Fe C5 69.62(12) . . ?
C6 Fe C5 133.28(15) . . ?
C3 Fe C5 68.77(12) . . ?
C2 Fe C7 107.50(12) . . ?
C6 Fe C7 40.18(17) . . ?
C3 Fe C7 114.84(15) . . ?
C5 Fe C7 171.39(12) . . ?
C2 Fe C10 151.98(14) . . ?
C6 Fe C10 40.60(17) . . ?
C3 Fe C10 166.35(15) . . ?
C5 Fe C10 110.57(14) . . ?
C7 Fe C10 67.91(15) . . ?
C2 Fe C1 41.90(11) . . ?
C6 Fe C1 110.82(11) . . ?
C3 Fe C1 69.95(11) . . ?
C5 Fe C1 41.40(9) . . ?
C7 Fe C1 131.19(10) . . ?
C10 Fe C1 119.20(13) . . ?
C2 Fe C9 165.57(13) . . ?
C6 Fe C9 68.14(14) . . ?
C3 Fe C9 126.63(13) . . ?
C5 Fe C9 116.91(12) . . ?
C7 Fe C9 67.90(13) . . ?
C10 Fe C9 40.59(15) . . ?
C1 Fe C9 151.05(12) . . ?
C2 Fe C4 69.12(11) . . ?
C6 Fe C4 170.23(17) . . ?
C3 Fe C4 40.55(12) . . ?
C5 Fe C4 40.47(12) . . ?
C7 Fe C4 147.03(14) . . ?
C10 Fe C4 130.27(15) . . ?
C1 Fe C4 69.21(10) . . ?
C9 Fe C4 106.83(12) . . ?
C2 Fe C8 127.55(12) . . ?
C6 Fe C8 67.74(13) . . ?
C3 Fe C8 105.03(12) . . ?
C5 Fe C8 147.85(12) . . ?
C7 Fe C8 40.30(12) . . ?
C10 Fe C8 67.88(13) . . ?
C1 Fe C8 168.29(12) . . ?
C9 Fe C8 40.28(13) . . ?
C4 Fe C8 114.31(12) . . ?
C1 P C27 105.56(12) . . ?
C1 P C21 103.36(11) . . ?
C27 P C21 104.22(13) . . ?
C1 P Ag 111.10(9) . . ?
C27 P Ag 116.00(9) . . ?
C21 P Ag 115.37(9) . . ?
C12 O11 C15 104.7(2) . . ?
N13 C12 O11 117.5(2) . . ?
N13 C12 C2 129.2(2) . . ?
O11 C12 C2 113.2(2) . . ?
C12 N13 C14 107.5(2) . . ?
C12 N13 Ag 128.91(19) . . ?
C14 N13 Ag 123.56(16) . . ?
N13 C14 C16 111.9(2) . . ?
N13 C14 C17 107.6(2) . . ?
C16 C14 C17 111.3(3) . . ?
N13 C14 C15 101.5(2) . . ?
C16 C14 C15 111.7(2) . . ?
C17 C14 C15 112.4(3) . . ?
O11 C15 C14 103.8(2) . . ?
O11 C15 H15A 111.0 . . ?
C14 C15 H15A 111.0 . . ?
O11 C15 H15B 111.0 . . ?
C14 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C1 C2 106.2(2) . . ?
C5 C1 P 126.1(2) . . ?
C2 C1 P 127.39(18) . . ?
C5 C1 Fe 69.19(14) . . ?
C2 C1 Fe 68.04(14) . . ?
P C1 Fe 131.85(13) . . ?
C3 C2 C1 108.2(2) . . ?
C3 C2 C12 122.5(2) . . ?
C1 C2 C12 128.7(2) . . ?
C3 C2 Fe 70.03(15) . . ?
C1 C2 Fe 70.06(14) . . ?
C12 C2 Fe 118.91(18) . . ?
C4 C3 C2 108.0(2) . . ?
C4 C3 Fe 70.33(16) . . ?
C2 C3 Fe 68.45(15) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe C3 H3 126.8 . . ?
C5 C4 C3 108.7(2) . . ?
C5 C4 Fe 69.29(15) . . ?
C3 C4 Fe 69.12(15) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Fe C4 H4 127.6 . . ?
C4 C5 C1 108.9(3) . . ?
C4 C5 Fe 70.25(16) . . ?
C1 C5 Fe 69.41(14) . . ?
C4 C5 H5 125.5 . . ?
C1 C5 H5 125.5 . . ?
Fe C5 H5 126.4 . . ?
C7 C6 C10 108.2(3) . . ?
C7 C6 Fe 70.11(19) . . ?
C10 C6 Fe 69.90(18) . . ?
C7 C6 H6 125.9 . . ?
C10 C6 H6 125.9 . . ?
Fe C6 H6 125.7 . . ?
C6 C7 C8 108.4(3) . . ?
C6 C7 Fe 69.71(18) . . ?
C8 C7 Fe 70.42(18) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
Fe C7 H7 125.6 . . ?
C7 C8 C9 108.0(3) . . ?
C7 C8 Fe 69.28(18) . . ?
C9 C8 Fe 69.70(17) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe C8 H8 126.6 . . ?
C8 C9 C10 107.6(3) . . ?
C8 C9 Fe 70.02(17) . . ?
C10 C9 Fe 69.30(18) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Fe C9 H9 126.1 . . ?
C6 C10 C9 107.8(3) . . ?
C6 C10 Fe 69.5(2) . . ?
C9 C10 Fe 70.11(18) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Fe C10 H10 125.9 . . ?
C22 C21 C26 119.1(3) . . ?
C22 C21 P 121.8(2) . . ?
C26 C21 P 118.3(2) . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C28 C27 C32 119.2(3) . . ?
C28 C27 P 118.1(2) . . ?
C32 C27 P 122.6(2) . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 120.1(3) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
O2 Cl O2 111.2(3) 2_665 . ?
O2 Cl O1 109.5(2) 2_665 . ?
O2 Cl O1 110.15(18) . . ?
O2 Cl O1 110.15(18) 2_665 2_665 ?
O2 Cl O1 109.5(2) . 2_665 ?
O1 Cl O1 106.2(3) . 2_665 ?

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.049

