# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ne
_database_code_depnum_ccdc_archive 'CCDC 1875092'
_audit_update_record             
;
2018-10-24 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H10 As5 Cr2'
_chemical_formula_structural     'Cp Cr As5 Cr Cp'
_chemical_formula_sum            'C10 H10 As5 Cr2'
_chemical_formula_weight         608.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 '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                   8.1149(2)
_cell_length_b                   14.8158(3)
_cell_length_c                   12.0097(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.644(3)
_cell_angle_gamma                90
_cell_volume                     1397.00(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3263
_cell_measurement_theta_min      4.8000
_cell_measurement_theta_max      73.8310

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.895
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.102
_shelx_estimated_absorpt_T_min   0.045
_shelx_estimated_absorpt_T_max   0.179
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0575
0 2 -5 0.1313
0 -2 5 0.1313
5 3 0 0.0997
-4 1 5 0.0508
4 -1 -5 0.0508
-3 -5 3 0.0531
-5 -3 0 0.1007
0 1 0 0.0575
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0003 -1.0000 -0.0006 0.0504 -0.0909 -0.0002
-0.0019 2.0028 -4.9982 0.1898 0.3439 -0.5732
0.0019 -2.0028 4.9982 -0.1898 -0.3439 0.5732
4.9996 3.0052 0.0003 0.4575 0.6094 0.6928
-3.9993 0.9929 5.0012 -0.8281 -0.3406 0.0199
3.9993 -0.9929 -5.0012 0.8281 0.3406 -0.0199
-2.9980 -5.0048 2.9976 -0.2875 -0.7538 -0.0721
-4.9996 -3.0052 -0.0003 -0.4575 -0.6094 -0.6928
-0.0003 1.0000 0.0006 -0.0504 0.0909 0.0002
_exptl_absorpt_coefficient_mu    25.870
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_T_max  0.306
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.256
_oxdiff_exptl_absorpt_empirical_full_max 3.271
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, TitanS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_reflns_number            4560
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.837
_diffrn_reflns_theta_max         74.157
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             2677
_reflns_number_gt                2404
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1621P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2677
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0711
_refine_ls_wR_factor_ref         0.2049
_refine_ls_wR_factor_gt          0.2017
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
As5 As 0.61323(11) 0.42683(6) 0.62451(9) 0.0277(3) Uani 1 1 d . . . . .
As3 As 0.23937(11) 0.25975(6) 0.64437(10) 0.0287(3) Uani 1 1 d . . . . .
As1 As 0.66774(12) 0.36861(6) 0.82142(9) 0.0287(3) Uani 1 1 d . . . . .
As4 As 0.33966(12) 0.35931(6) 0.51324(9) 0.0283(3) Uani 1 1 d . . . . .
As2 As 0.44151(13) 0.26520(6) 0.82992(9) 0.0304(3) Uani 1 1 d . . . . .
Cr2 Cr 0.55053(16) 0.26643(8) 0.65170(12) 0.0192(3) Uani 1 1 d . . . . .
Cr1 Cr 0.37227(16) 0.41021(8) 0.71348(12) 0.0231(4) Uani 1 1 d . . . . .
C21 C 0.5434(12) 0.1294(5) 0.5804(8) 0.0295(18) Uani 1 1 d . . . . .
H21A H 0.4397 0.0907 0.5558 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6059(11) 0.1897(6) 0.5085(8) 0.0302(18) Uani 1 1 d . . . . .
H22A H 0.5550 0.2004 0.4246 0.036 Uiso 1 1 calc R U . . .
C25 C 0.6573(12) 0.1303(5) 0.6916(8) 0.0300(18) Uani 1 1 d . . . . .
H25A H 0.6486 0.0921 0.7586 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3347(12) 0.5565(6) 0.7064(9) 0.0338(19) Uani 1 1 d . . . . .
H13A H 0.3972 0.6004 0.6688 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7908(12) 0.1903(6) 0.6883(9) 0.035(2) Uani 1 1 d . . . . .
H24A H 0.8930 0.2024 0.7532 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7592(12) 0.2284(6) 0.5764(9) 0.035(2) Uani 1 1 d . . . . .
H23A H 0.8358 0.2708 0.5485 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3828(12) 0.5309(6) 0.8217(10) 0.035(2) Uani 1 1 d . . . . .
H14A H 0.4848 0.5532 0.8808 0.042 Uiso 1 1 calc R U . . .
C15 C 0.2564(15) 0.4715(6) 0.8420(12) 0.046(3) Uani 1 1 d . . . . .
H15A H 0.2548 0.4444 0.9180 0.055 Uiso 1 1 calc R U . . .
C12 C 0.1784(13) 0.5148(6) 0.6532(11) 0.045(3) Uani 1 1 d . . . . .
H12A H 0.1096 0.5242 0.5724 0.054 Uiso 1 1 calc R U . . .
C11 C 0.1305(14) 0.4616(7) 0.7408(14) 0.055(4) Uani 1 1 d . . . . .
H11A H 0.0226 0.4264 0.7311 0.066 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
As5 As1 2.4502(14) . ?
As5 Cr1 2.4663(14) . ?
As5 Cr2 2.4692(14) . ?
As5 As4 2.4929(13) . ?
As3 As2 2.4114(15) . ?
As3 As4 2.4425(13) . ?
As3 Cr2 2.5062(15) . ?
As3 Cr1 2.5235(16) . ?
As1 As2 2.4131(13) . ?
As1 Cr1 2.4976(16) . ?
As1 Cr2 2.5241(16) . ?
As4 Cr1 2.4698(17) . ?
As4 Cr2 2.4795(16) . ?
As2 Cr2 2.5144(15) . ?
As2 Cr1 2.5476(16) . ?
Cr2 C23 2.186(8) . ?
Cr2 C21 2.198(8) . ?
Cr2 C24 2.198(9) . ?
Cr2 C25 2.200(8) . ?
Cr2 C22 2.201(8) . ?
Cr2 Cr1 2.7791(18) . ?
Cr1 C13 2.187(9) . ?
Cr1 C12 2.196(9) . ?
Cr1 C15 2.196(10) . ?
Cr1 C14 2.200(9) . ?
Cr1 C11 2.205(9) . ?
C21 C25 1.419(14) . ?
C21 C22 1.422(12) . ?
C21 H21A 1.0000 . ?
C22 C23 1.424(14) . ?
C22 H22A 1.0000 . ?
C25 C24 1.410(13) . ?
C25 H25A 1.0000 . ?
C13 C14 1.393(15) . ?
C13 C12 1.410(14) . ?
C13 H13A 1.0000 . ?
C24 C23 1.420(14) . ?
C24 H24A 1.0000 . ?
C23 H23A 1.0000 . ?
C14 C15 1.418(13) . ?
C14 H14A 1.0000 . ?
C15 C11 1.38(2) . ?
C15 H15A 1.0000 . ?
C12 C11 1.444(17) . ?
C12 H12A 1.0000 . ?
C11 H11A 1.0000 . ?

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
As1 As5 Cr1 61.06(4) . . ?
As1 As5 Cr2 61.74(4) . . ?
Cr1 As5 Cr2 68.54(5) . . ?
As1 As5 As4 107.16(4) . . ?
Cr1 As5 As4 59.74(4) . . ?
Cr2 As5 As4 59.96(4) . . ?
As2 As3 As4 108.42(5) . . ?
As2 As3 Cr2 61.47(4) . . ?
As4 As3 Cr2 60.12(4) . . ?
As2 As3 Cr1 62.11(5) . . ?
As4 As3 Cr1 59.62(4) . . ?
Cr2 As3 Cr1 67.08(5) . . ?
As2 As1 As5 108.10(5) . . ?
As2 As1 Cr1 62.47(4) . . ?
As5 As1 Cr1 59.79(4) . . ?
As2 As1 Cr2 61.18(4) . . ?
As5 As1 Cr2 59.50(4) . . ?
Cr1 As1 Cr2 67.20(5) . . ?
As3 As4 Cr1 61.82(4) . . ?
As3 As4 Cr2 61.21(4) . . ?
Cr1 As4 Cr2 68.32(5) . . ?
As3 As4 As5 107.06(5) . . ?
Cr1 As4 As5 59.59(4) . . ?
Cr2 As4 As5 59.55(4) . . ?
As3 As2 As1 109.22(5) . . ?
As3 As2 Cr2 61.12(4) . . ?
As1 As2 Cr2 61.59(4) . . ?
As3 As2 Cr1 61.11(4) . . ?
As1 As2 Cr1 60.39(4) . . ?
Cr2 As2 Cr1 66.60(5) . . ?
C23 Cr2 C21 63.1(3) . . ?
C23 Cr2 C24 37.8(4) . . ?
C21 Cr2 C24 62.5(4) . . ?
C23 Cr2 C25 63.3(3) . . ?
C21 Cr2 C25 37.6(4) . . ?
C24 Cr2 C25 37.4(3) . . ?
C23 Cr2 C22 37.9(4) . . ?
C21 Cr2 C22 37.7(3) . . ?
C24 Cr2 C22 63.0(4) . . ?
C25 Cr2 C22 63.2(3) . . ?
C23 Cr2 As5 89.2(3) . . ?
C21 Cr2 As5 145.4(2) . . ?
C24 Cr2 As5 108.5(3) . . ?
C25 Cr2 As5 145.9(3) . . ?
C22 Cr2 As5 107.7(2) . . ?
C23 Cr2 As4 110.0(3) . . ?
C21 Cr2 As4 107.8(3) . . ?
C24 Cr2 As4 147.7(3) . . ?
C25 Cr2 As4 145.3(3) . . ?
C22 Cr2 As4 90.3(3) . . ?
As5 Cr2 As4 60.50(4) . . ?
C23 Cr2 As3 148.7(3) . . ?
C21 Cr2 As3 91.3(2) . . ?
C24 Cr2 As3 145.2(3) . . ?
C25 Cr2 As3 108.0(2) . . ?
C22 Cr2 As3 110.8(2) . . ?
As5 Cr2 As3 105.83(5) . . ?
As4 Cr2 As3 58.67(4) . . ?
C23 Cr2 As2 145.7(3) . . ?
C21 Cr2 As2 110.2(2) . . ?
C24 Cr2 As2 108.1(3) . . ?
C25 Cr2 As2 90.7(2) . . ?
C22 Cr2 As2 147.9(2) . . ?
As5 Cr2 As2 104.37(5) . . ?
As4 Cr2 As2 104.08(5) . . ?
As3 Cr2 As2 57.41(4) . . ?
C23 Cr2 As1 108.4(3) . . ?
C21 Cr2 As1 146.7(3) . . ?
C24 Cr2 As1 90.7(3) . . ?
C25 Cr2 As1 109.1(3) . . ?
C22 Cr2 As1 146.2(2) . . ?
As5 Cr2 As1 58.76(4) . . ?
As4 Cr2 As1 105.31(5) . . ?
As3 Cr2 As1 102.87(5) . . ?
As2 Cr2 As1 57.23(4) . . ?
C23 Cr2 Cr1 144.9(3) . . ?
C21 Cr2 Cr1 148.0(2) . . ?
C24 Cr2 Cr1 146.6(3) . . ?
C25 Cr2 Cr1 147.9(2) . . ?
C22 Cr2 Cr1 145.8(3) . . ?
As5 Cr2 Cr1 55.68(4) . . ?
As4 Cr2 Cr1 55.67(4) . . ?
As3 Cr2 Cr1 56.76(4) . . ?
As2 Cr2 Cr1 57.27(4) . . ?
As1 Cr2 Cr1 55.94(4) . . ?
C13 Cr1 C12 37.5(4) . . ?
C13 Cr1 C15 62.4(4) . . ?
C12 Cr1 C15 62.7(5) . . ?
C13 Cr1 C14 37.0(4) . . ?
C12 Cr1 C14 62.5(4) . . ?
C15 Cr1 C14 37.6(3) . . ?
C13 Cr1 C11 62.8(4) . . ?
C12 Cr1 C11 38.3(5) . . ?
C15 Cr1 C11 36.6(5) . . ?
C14 Cr1 C11 62.3(4) . . ?
C13 Cr1 As5 90.1(2) . . ?
C12 Cr1 As5 111.5(3) . . ?
C15 Cr1 As5 142.2(3) . . ?
C14 Cr1 As5 105.0(2) . . ?
C11 Cr1 As5 149.6(3) . . ?
C13 Cr1 As4 106.6(3) . . ?
C12 Cr1 As4 90.2(3) . . ?
C15 Cr1 As4 148.3(4) . . ?
C14 Cr1 As4 143.3(3) . . ?
C11 Cr1 As4 111.7(4) . . ?
As5 Cr1 As4 60.67(4) . . ?
C13 Cr1 As1 111.8(3) . . ?
C12 Cr1 As1 149.2(3) . . ?
C15 Cr1 As1 105.2(4) . . ?
C14 Cr1 As1 90.3(3) . . ?
C11 Cr1 As1 141.4(4) . . ?
As5 Cr1 As1 59.15(4) . . ?
As4 Cr1 As1 106.41(5) . . ?
C13 Cr1 As3 145.0(3) . . ?
C12 Cr1 As3 107.7(3) . . ?
C15 Cr1 As3 111.9(3) . . ?
C14 Cr1 As3 149.5(2) . . ?
C11 Cr1 As3 91.8(3) . . ?
As5 Cr1 As3 105.39(6) . . ?
As4 Cr1 As3 58.56(4) . . ?
As1 Cr1 As3 103.13(6) . . ?
C13 Cr1 As2 150.0(3) . . ?
C12 Cr1 As2 144.7(3) . . ?
C15 Cr1 As2 92.1(3) . . ?
C14 Cr1 As2 113.0(3) . . ?
C11 Cr1 As2 106.9(4) . . ?
As5 Cr1 As2 103.48(5) . . ?
As4 Cr1 As2 103.38(5) . . ?
As1 Cr1 As2 57.14(4) . . ?
As3 Cr1 As2 56.78(5) . . ?
C13 Cr1 Cr2 145.7(2) . . ?
C12 Cr1 Cr2 146.2(3) . . ?
C15 Cr1 Cr2 148.1(3) . . ?
C14 Cr1 Cr2 146.7(3) . . ?
C11 Cr1 Cr2 147.9(3) . . ?
As5 Cr1 Cr2 55.78(4) . . ?
As4 Cr1 Cr2 56.00(4) . . ?
As1 Cr1 Cr2 56.85(4) . . ?
As3 Cr1 Cr2 56.16(4) . . ?
As2 Cr1 Cr2 56.13(4) . . ?
C25 C21 C22 108.6(8) . . ?
C25 C21 Cr2 71.2(5) . . ?
C22 C21 Cr2 71.3(5) . . ?
C25 C21 H21A 125.7 . . ?
C22 C21 H21A 125.7 . . ?
Cr2 C21 H21A 125.7 . . ?
C21 C22 C23 107.3(9) . . ?
C21 C22 Cr2 71.0(5) . . ?
C23 C22 Cr2 70.5(5) . . ?
C21 C22 H22A 126.3 . . ?
C23 C22 H22A 126.3 . . ?
Cr2 C22 H22A 126.3 . . ?
C24 C25 C21 107.5(8) . . ?
C24 C25 Cr2 71.3(5) . . ?
C21 C25 Cr2 71.1(5) . . ?
C24 C25 H25A 126.2 . . ?
C21 C25 H25A 126.2 . . ?
Cr2 C25 H25A 126.2 . . ?
C14 C13 C12 109.0(9) . . ?
C14 C13 Cr1 72.0(5) . . ?
C12 C13 Cr1 71.6(5) . . ?
C14 C13 H13A 125.5 . . ?
C12 C13 H13A 125.5 . . ?
Cr1 C13 H13A 125.5 . . ?
C25 C24 C23 108.7(9) . . ?
C25 C24 Cr2 71.3(5) . . ?
C23 C24 Cr2 70.6(5) . . ?
C25 C24 H24A 125.6 . . ?
C23 C24 H24A 125.6 . . ?
Cr2 C24 H24A 125.6 . . ?
C24 C23 C22 107.8(8) . . ?
C24 C23 Cr2 71.6(5) . . ?
C22 C23 Cr2 71.6(4) . . ?
C24 C23 H23A 126.0 . . ?
C22 C23 H23A 126.0 . . ?
Cr2 C23 H23A 126.0 . . ?
C13 C14 C15 107.8(10) . . ?
C13 C14 Cr1 71.0(5) . . ?
C15 C14 Cr1 71.0(5) . . ?
C13 C14 H14A 126.0 . . ?
C15 C14 H14A 126.0 . . ?
Cr1 C14 H14A 126.0 . . ?
C11 C15 C14 108.7(11) . . ?
C11 C15 Cr1 72.0(6) . . ?
C14 C15 Cr1 71.3(5) . . ?
C11 C15 H15A 125.6 . . ?
C14 C15 H15A 125.6 . . ?
Cr1 C15 H15A 125.6 . . ?
C13 C12 C11 106.6(11) . . ?
C13 C12 Cr1 70.9(5) . . ?
C11 C12 Cr1 71.2(5) . . ?
C13 C12 H12A 126.6 . . ?
C11 C12 H12A 126.6 . . ?
Cr1 C12 H12A 126.6 . . ?
C15 C11 C12 107.8(9) . . ?
C15 C11 Cr1 71.3(5) . . ?
C12 C11 Cr1 70.5(5) . . ?
C15 C11 H11A 126.0 . . ?
C12 C11 H11A 126.0 . . ?
Cr1 C11 H11A 126.0 . . ?

_refine_diff_density_max         2.329
_refine_diff_density_min         -1.971
_refine_diff_density_rms         0.379

_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_new
_database_code_depnum_ccdc_archive 'CCDC 1875093'
_audit_update_record             
;
2018-10-24 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C110 H165 Cl13.35 Cu13.35 Fe11 P55, C10 H10 As5 Cr2, 2.96(C H2 Cl2),  3.825 (C H3 C N)'
_chemical_formula_structural     
'((Cp Cr)2 As5)@[(Cp* Fe P5)11 (Cu Cl)13.35] * 2.96(C H2 Cl2) * 3.825(Me C N)'
_chemical_formula_sum            
'C130.61 H192.40 As5 Cl19.27 Cr2 Cu13.35 Fe11 N3.83 P55'
_chemical_formula_weight         6143.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 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'

_cell_length_a                   30.4118(4)
_cell_length_b                   29.4289(2)
_cell_length_c                   28.8188(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.8750(10)
_cell_angle_gamma                90
_cell_volume                     23764.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.0(3)
_cell_measurement_reflns_used    37353
_cell_measurement_theta_min      3.1230
_cell_measurement_theta_max      74.2290

_exptl_crystal_description       rod
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             12166
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.038
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 1 0.0192
1 0 -1 0.0256
2 -5 -2 0.0290
-2 -5 1 0.0250
3 0 5 0.0846
-3 0 -5 0.0846
-2 5 2 0.0290
0 1 -1 0.0493
1 1 -1 0.0192
-1 0 1 0.0256
0 -1 1 0.0493
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0001 -0.9995 1.0000 0.0222 -0.0682 -0.0388
0.9998 -0.0005 -0.9998 0.0235 0.0428 0.0391
1.9984 -5.0013 -1.9985 0.2759 -0.0412 0.0792
-2.0007 -4.9995 1.0008 0.2090 -0.1635 -0.0925
2.9985 0.0003 4.9996 -0.1470 -0.2625 0.2409
-2.9985 -0.0003 -4.9996 0.1470 0.2625 -0.2409
-1.9984 5.0013 1.9985 -0.2759 0.0412 -0.0792
0.0004 0.9998 -1.0001 -0.0186 0.0742 -0.0157
1.0001 0.9995 -1.0000 -0.0222 0.0682 0.0388
-0.9998 0.0005 0.9998 -0.0235 -0.0428 -0.0391
-0.0004 -0.9998 1.0001 0.0186 -0.0742 0.0157
_exptl_absorpt_coefficient_mu    13.739
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.37b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.340
_oxdiff_exptl_absorpt_empirical_full_max 2.909
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      123.0(3)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, TitanS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_detector_area_resol_mean 4.1818
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            83809
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.003
_diffrn_reflns_theta_max         74.244
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             31629
_reflns_number_gt                26711
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.968
_reflns_Friedel_fraction_full    0.993

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

_computing_data_collection       'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0927P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.043(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         31627
_refine_ls_number_parameters     2341
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1445
_refine_ls_wR_factor_gt          0.1412
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_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
Cr1 Cr 0.26722(7) 0.75668(5) 0.42126(6) 0.0140(3) Uani 1 1 d . . . . .
C11I C 0.2005(4) 0.7949(4) 0.3849(4) 0.021(2) Uani 1 1 d . . . . .
H11P H 0.1917 0.8235 0.3979 0.025 Uiso 1 1 calc R U . . .
C12I C 0.2241(4) 0.7923(4) 0.3508(4) 0.020(2) Uani 1 1 d . . . . .
H12D H 0.2346 0.8185 0.3355 0.024 Uiso 1 1 calc R U . . .
C13I C 0.2271(4) 0.7448(4) 0.3399(4) 0.019(2) Uani 1 1 d . . . . .
H13A H 0.2403 0.7321 0.3159 0.022 Uiso 1 1 calc R U . . .
C14I C 0.2062(4) 0.7195(3) 0.3680(4) 0.020(2) Uani 1 1 d . . . . .
H14A H 0.2020 0.6858 0.3668 0.024 Uiso 1 1 calc R U . . .
C15I C 0.1894(4) 0.7502(4) 0.3952(5) 0.022(2) Uani 1 1 d . . . . .
H15A H 0.1713 0.7420 0.4165 0.027 Uiso 1 1 calc R U . . .
Cr2 Cr 0.35360(6) 0.74931(6) 0.50058(6) 0.0151(4) Uani 1 1 d . . . . .
As1 As 0.30253(5) 0.68358(4) 0.46058(5) 0.0201(2) Uani 1 1 d . . . . .
As2 As 0.27523(5) 0.73824(4) 0.50890(4) 0.0222(3) Uani 1 1 d . . . . .
As3 As 0.29597(5) 0.81407(4) 0.49137(5) 0.0242(3) Uani 1 1 d . . . . .
As4 As 0.33581(5) 0.80859(4) 0.43319(5) 0.0227(3) Uani 1 1 d . . . . .
As5 As 0.34053(5) 0.72815(4) 0.41294(4) 0.0212(3) Uani 1 1 d . . . . .
C21I C 0.4190(6) 0.7103(5) 0.5352(6) 0.045(4) Uani 1 1 d . U . . .
H21A H 0.4273 0.6822 0.5207 0.054 Uiso 1 1 calc R U . . .
C22I C 0.3973(6) 0.7111(7) 0.5676(7) 0.063(6) Uani 1 1 d . . . . .
H22A H 0.3869 0.6841 0.5819 0.075 Uiso 1 1 calc R U . . .
C23I C 0.3949(7) 0.7587(8) 0.5813(5) 0.057(5) Uani 1 1 d . . . . .
H23A H 0.3826 0.7702 0.6066 0.068 Uiso 1 1 calc R U . . .
C24I C 0.4151(6) 0.7834(5) 0.5559(5) 0.046(4) Uani 1 1 d . . . . .
H24A H 0.4203 0.8170 0.5588 0.055 Uiso 1 1 calc R U . . .
C25I C 0.4298(6) 0.7542(8) 0.5263(6) 0.060(6) Uani 1 1 d . . . . .
H25A H 0.4480 0.7632 0.5054 0.072 Uiso 1 1 calc R U . . .
Cu1 Cu 0.37711(6) 0.91554(5) 0.35911(6) 0.0171(3) Uani 1 1 d . . . . .
Cu2 Cu 0.40964(6) 0.66359(5) 0.31134(6) 0.0182(3) Uani 1 1 d . . . . .
Cu3 Cu 0.28867(6) 0.53262(5) 0.46008(6) 0.0184(3) Uani 1 1 d . . . . .
Cu4 Cu 0.18939(7) 0.70188(6) 0.59883(7) 0.0240(4) Uani 1 1 d . . . . .
Cu5 Cu 0.24634(7) 0.94380(5) 0.53752(6) 0.0196(3) Uani 1 1 d . . . . .
Cu6 Cu 0.30455(6) 0.58415(5) 0.61997(6) 0.0167(3) Uani 1 1 d . . . . .
Cu7 Cu 0.43871(6) 0.55724(5) 0.44492(6) 0.0182(3) Uani 1 1 d . . . . .
Cu8 Cu 0.49430(6) 0.79880(6) 0.38119(6) 0.0188(3) Uani 1 1 d . . . . .
Cu9 Cu 0.39434(7) 0.96899(5) 0.51914(6) 0.0194(3) Uani 1 1 d . . . . .
Cu10 Cu 0.27720(7) 0.83600(5) 0.66992(6) 0.0204(4) Uani 1 1 d . . . . .
Cu11 Cu 0.44504(6) 0.79861(5) 0.73794(6) 0.0201(3) Uani 1 1 d . . . . .
Cu12 Cu 0.51751(6) 0.88144(5) 0.64486(6) 0.0195(3) Uani 1 1 d . . . . .
Cu13 Cu 0.57970(7) 0.77490(6) 0.56022(7) 0.0260(4) Uani 1 1 d . . . . .
Cu14 Cu 0.4611(3) 0.6430(3) 0.7059(3) 0.0258(18) Uani 0.2 1 d . . P . .
C1V C 0.5103(11) 0.5524(12) 0.8364(10) 0.071(8) Uani 0.75 1 d . . P . .
H1VA H 0.4942 0.5627 0.8585 0.085 Uiso 0.75 1 calc R U P . .
H1VB H 0.4989 0.5213 0.8246 0.085 Uiso 0.75 1 calc R U P . .
Cl14 Cl 0.4955(2) 0.5905(3) 0.7826(2) 0.0785(17) Uani 0.95 1 d . . P . .
Cl16 Cl 0.5717(3) 0.5518(3) 0.8700(2) 0.0687(18) Uani 0.75 1 d . . P . .
Cu15 Cu 0.5450(5) 0.6265(4) 0.6026(5) 0.035(3) Uani 0.15 1 d . . P A 1
Cl15 Cl 0.6103(11) 0.5797(10) 0.6250(14) 0.094(12) Uani 0.3 1 d . . P . .
C2V C 0.6716(10) 0.5557(10) 0.6447(9) 0.048(6) Uani 0.65 1 d . . P A 2
H2VA H 0.6858 0.5706 0.6226 0.057 Uiso 0.65 1 d . U P B 2
H2VB H 0.6808 0.5224 0.6458 0.057 Uiso 0.65 1 d . U P C 2
Cl1V Cl 0.6109(6) 0.5605(6) 0.6186(4) 0.069(5) Uani 0.5 1 d . . P A 2
Cl2V Cl 0.6980(2) 0.5777(2) 0.7053(2) 0.0478(14) Uani 0.65 1 d . . P A 2
Cl1 Cl 0.39407(12) 0.97037(9) 0.31633(11) 0.0261(6) Uani 1 1 d . . . . .
Cl2 Cl 0.43155(13) 0.63527(11) 0.25226(11) 0.0311(7) Uani 1 1 d . . . . .
Cl3 Cl 0.26906(12) 0.45954(9) 0.44897(12) 0.0293(6) Uani 1 1 d . . . . .
Cl4 Cl 0.14205(13) 0.68182(12) 0.63752(14) 0.0369(7) Uani 1 1 d . . . . .
Cl5 Cl 0.21998(12) 1.00873(9) 0.55690(11) 0.0270(6) Uani 1 1 d . . . . .
Cl6 Cl 0.29092(12) 0.53037(9) 0.66596(11) 0.0251(6) Uani 1 1 d . . . . .
Cl7 Cl 0.46953(12) 0.49338(10) 0.42944(12) 0.0295(6) Uani 1 1 d . . . . .
Cl8 Cl 0.54546(12) 0.81903(11) 0.34748(12) 0.0308(6) Uani 1 1 d . . . . .
Cl9 Cl 0.41742(12) 1.04112(9) 0.53293(12) 0.0284(6) Uani 1 1 d . . . . .
Cl10 Cl 0.26139(13) 0.86242(10) 0.73372(12) 0.0316(7) Uani 1 1 d . . . . .
Cl11 Cl 0.47775(12) 0.81715(10) 0.81837(10) 0.0316(6) Uani 1 1 d . . . . .
Cl12 Cl 0.57460(11) 0.92641(9) 0.69367(11) 0.0293(6) Uani 1 1 d . . . . .
Cl13 Cl 0.65722(12) 0.78623(13) 0.58365(14) 0.0421(8) Uani 1 1 d . . . . .
Fe1 Fe 0.56655(7) 0.74458(5) 0.70632(6) 0.0154(3) Uani 1 1 d . . . . .
Fe2 Fe 0.33186(7) 0.69809(6) 0.72843(6) 0.0167(4) Uani 1 1 d . . . . .
Fe3 Fe 0.42681(7) 0.52441(6) 0.59080(6) 0.0184(4) Uani 1 1 d . . . . .
Fe4 Fe 0.54727(7) 0.66184(6) 0.44435(7) 0.0191(4) Uani 1 1 d . . . . .
Fe5 Fe 0.51627(7) 0.91066(6) 0.49192(6) 0.0148(3) Uani 1 1 d . . . . .
Fe6 Fe 0.38852(7) 0.93264(5) 0.66599(6) 0.0148(3) Uani 1 1 d . . . . .
Fe7 Fe 0.25804(7) 0.98128(6) 0.39146(7) 0.0167(4) Uani 1 1 d . . . . .
Fe8 Fe 0.35591(7) 0.80248(6) 0.25047(6) 0.0156(3) Uani 1 1 d . . . . .
Fe9 Fe 0.30019(7) 0.56639(5) 0.31550(6) 0.0146(3) Uani 1 1 d . . . . .
Fe10 Fe 0.16712(7) 0.58635(5) 0.49100(6) 0.0145(3) Uani 1 1 d . . . . .
Fe11 Fe 0.13819(7) 0.84410(6) 0.54550(7) 0.0212(4) Uani 1 1 d . . . . .
P11 P 0.48973(10) 0.76659(9) 0.69727(10) 0.0182(5) Uani 1 1 d . . . . .
P12 P 0.49920(11) 0.69683(9) 0.68781(11) 0.0213(6) Uani 1 1 d . . . . .
P13 P 0.53667(11) 0.69057(9) 0.64007(11) 0.0209(6) Uani 1 1 d . . . . .
P14 P 0.54937(11) 0.75677(9) 0.62034(10) 0.0201(5) Uani 1 1 d . . . . .
P15 P 0.52182(10) 0.80387(9) 0.65673(10) 0.0180(5) Uani 1 1 d . . . . .
P21 P 0.27074(11) 0.70585(9) 0.64637(11) 0.0176(6) Uani 1 1 d . . . . .
P22 P 0.32139(11) 0.65383(9) 0.65737(10) 0.0166(5) Uani 1 1 d . . . . .
P23 P 0.39106(11) 0.67903(9) 0.69638(11) 0.0179(6) Uani 1 1 d . . . . .
P24 P 0.38279(11) 0.74812(9) 0.71037(11) 0.0183(6) Uani 1 1 d . . . . .
P25 P 0.30939(11) 0.76447(9) 0.68003(11) 0.0183(6) Uani 1 1 d . . . . .
P31 P 0.36807(11) 0.57383(9) 0.59659(10) 0.0171(5) Uani 1 1 d . . . . .
P32 P 0.35969(11) 0.55380(9) 0.52371(10) 0.0168(5) Uani 1 1 d . . . . .
P33 P 0.42691(11) 0.56233(9) 0.51934(10) 0.0179(6) Uani 1 1 d . . . . .
P34 P 0.47649(12) 0.58604(12) 0.58887(12) 0.0263(7) Uani 1 1 d . . . . .
P35 P 0.43932(12) 0.59253(11) 0.63762(11) 0.0250(6) Uani 1 1 d . . . . .
P41 P 0.54384(12) 0.71860(10) 0.50098(11) 0.0212(6) Uani 1 1 d . . . . .
P42 P 0.50442(11) 0.73070(9) 0.42339(10) 0.0179(5) Uani 1 1 d . . . . .
P43 P 0.46554(11) 0.67149(9) 0.39281(11) 0.0178(5) Uani 1 1 d . . . . .
P44 P 0.48203(11) 0.62334(9) 0.45102(11) 0.0183(6) Uani 1 1 d . . . . .
P45 P 0.53130(12) 0.65170(10) 0.51884(11) 0.0218(6) Uani 1 1 d . . . . .
P51 P 0.48958(11) 0.84421(9) 0.44418(10) 0.0159(5) Uani 1 1 d . . . . .
P52 P 0.52854(11) 0.83475(9) 0.52210(10) 0.0177(5) Uani 1 1 d . . . . .
P53 P 0.50099(11) 0.88095(9) 0.55979(10) 0.0171(5) Uani 1 1 d . . . . .
P54 P 0.44492(10) 0.91756(9) 0.50550(10) 0.0148(5) Uani 1 1 d . . . . .
P55 P 0.43702(11) 0.89396(9) 0.43395(10) 0.0153(5) Uani 1 1 d . . . . .
P61 P 0.40842(11) 0.85521(9) 0.68028(10) 0.0168(5) Uani 1 1 d . . . . .
P62 P 0.33516(11) 0.87133(9) 0.65065(10) 0.0161(5) Uani 1 1 d . . . . .
P63 P 0.32121(11) 0.91665(9) 0.59038(10) 0.0165(5) Uani 1 1 d . . . . .
P64 P 0.38646(11) 0.92980(9) 0.58422(10) 0.0162(5) Uani 1 1 d . . . . .
P65 P 0.44038(11) 0.89174(9) 0.63895(10) 0.0167(5) Uani 1 1 d . . . . .
P71 P 0.20538(12) 0.92139(10) 0.39131(11) 0.0226(6) Uani 1 1 d . . . . .
P72 P 0.24120(12) 0.91471(10) 0.34154(11) 0.0212(6) Uani 1 1 d . . . . .
P73 P 0.31391(11) 0.92882(9) 0.38261(10) 0.0173(5) Uani 1 1 d . . . . .
P74 P 0.32317(11) 0.94884(9) 0.45602(10) 0.0165(5) Uani 1 1 d . . . . .
P75 P 0.25695(11) 0.94081(9) 0.46197(11) 0.0185(6) Uani 1 1 d . . . . .
P81 P 0.29426(11) 0.81866(9) 0.27939(11) 0.0198(6) Uani 1 1 d . . . . .
P82 P 0.36205(11) 0.84510(9) 0.32226(10) 0.0168(5) Uani 1 1 d . . . . .
P83 P 0.41365(11) 0.79429(9) 0.33235(10) 0.0168(5) Uani 1 1 d . . . . .
P84 P 0.37651(11) 0.73536(9) 0.29797(11) 0.0184(6) Uani 1 1 d . . . . .
P85 P 0.30302(11) 0.74988(9) 0.26356(11) 0.0199(6) Uani 1 1 d . . . . .
P91 P 0.27737(11) 0.64332(9) 0.29718(11) 0.0187(6) Uani 1 1 d . . . . .
P92 P 0.24388(11) 0.60702(9) 0.33788(11) 0.0187(6) Uani 1 1 d . . . . .
P93 P 0.29805(11) 0.57147(9) 0.39571(10) 0.0164(5) Uani 1 1 d . . . . .
P94 P 0.36448(11) 0.58369(9) 0.39116(10) 0.0154(5) Uani 1 1 d . . . . .
P95 P 0.35110(11) 0.62902(9) 0.33091(10) 0.0164(5) Uani 1 1 d . . . . .
P101 P 0.23650(11) 0.58251(9) 0.47386(10) 0.0167(5) Uani 1 1 d . . . . .
P102 P 0.17753(12) 0.61496(10) 0.41917(11) 0.0202(6) Uani 1 1 d . . . . .
P103 P 0.14950(12) 0.66100(10) 0.45757(12) 0.0215(6) Uani 1 1 d . . . . .
P104 P 0.19191(11) 0.65540(9) 0.53481(11) 0.0187(6) Uani 1 1 d . . . . .
P105 P 0.24464(11) 0.60564(9) 0.54557(10) 0.0156(5) Uani 1 1 d . . . . .
P111 P 0.17651(12) 0.77225(10) 0.55942(12) 0.0228(6) Uani 1 1 d . . . . .
P112 P 0.12999(13) 0.78676(11) 0.48460(13) 0.0288(7) Uani 1 1 d . . . . .
P113 P 0.14621(13) 0.85293(11) 0.46738(12) 0.0266(7) Uani 1 1 d . . . . .
P114 P 0.20236(11) 0.87835(10) 0.53155(11) 0.0202(6) Uani 1 1 d . . . . .
P115 P 0.21940(11) 0.82953(9) 0.58978(11) 0.0193(6) Uani 1 1 d . . . . .
C11 C 0.6070(4) 0.7803(4) 0.7720(4) 0.024(2) Uani 1 1 d . . . . .
C12 C 0.6327(4) 0.7765(4) 0.7400(4) 0.022(2) Uani 1 1 d . . . . .
C13 C 0.6384(4) 0.7287(4) 0.7324(4) 0.022(2) Uani 1 1 d . U . . .
C14 C 0.6162(4) 0.7033(4) 0.7604(4) 0.022(2) Uani 1 1 d . . . . .
C15 C 0.5974(5) 0.7348(4) 0.7853(4) 0.024(2) Uani 1 1 d . . . . .
C16 C 0.5939(5) 0.8237(4) 0.7899(4) 0.026(2) Uani 1 1 d . . . . .
H16A H 0.6181 0.8313 0.8232 0.039 Uiso 1 1 calc R U . . .
H16B H 0.5628 0.8203 0.7923 0.039 Uiso 1 1 calc R U . . .
H16C H 0.5922 0.8480 0.7661 0.039 Uiso 1 1 calc R U . . .
C17 C 0.6513(5) 0.8147(4) 0.7182(5) 0.030(3) Uani 1 1 d . . . . .
H17A H 0.6839 0.8222 0.7412 0.045 Uiso 1 1 calc R U . . .
H17B H 0.6308 0.8414 0.7138 0.045 Uiso 1 1 calc R U . . .
H17C H 0.6513 0.8054 0.6856 0.045 Uiso 1 1 calc R U . . .
C18 C 0.6645(5) 0.7079(5) 0.7027(5) 0.030(3) Uani 1 1 d . . . . .
H18A H 0.6977 0.7018 0.7252 0.046 Uiso 1 1 calc R U . . .
H18B H 0.6641 0.7291 0.6762 0.046 Uiso 1 1 calc R U . . .
H18C H 0.6489 0.6795 0.6873 0.046 Uiso 1 1 calc R U . . .
C19 C 0.6160(5) 0.6533(4) 0.7646(5) 0.028(3) Uani 1 1 d . . . . .
H19A H 0.6436 0.6435 0.7943 0.041 Uiso 1 1 calc R U . . .
H19B H 0.6177 0.6396 0.7343 0.041 Uiso 1 1 calc R U . . .
H19C H 0.5866 0.6435 0.7680 0.041 Uiso 1 1 calc R U . . .
C20 C 0.5718(5) 0.7237(4) 0.8181(4) 0.029(3) Uani 1 1 d . . . . .
H20A H 0.5924 0.7302 0.8532 0.043 Uiso 1 1 calc R U . . .
H20B H 0.5634 0.6913 0.8146 0.043 Uiso 1 1 calc R U . . .
H20C H 0.5427 0.7420 0.8082 0.043 Uiso 1 1 calc R U . . .
C21 C 0.2913(5) 0.7041(4) 0.7734(4) 0.022(2) Uiso 1 1 d . . . . .
C22 C 0.3382(5) 0.7233(4) 0.7989(4) 0.025(3) Uani 1 1 d . U . . .
C23 C 0.3726(6) 0.6893(4) 0.8053(5) 0.030(3) Uani 1 1 d . . . . .
C24 C 0.3478(5) 0.6475(4) 0.7837(4) 0.024(3) Uani 1 1 d . . . . .
C25 C 0.2973(5) 0.6568(4) 0.7633(5) 0.026(3) Uani 1 1 d . . . . .
C26 C 0.2440(6) 0.7279(5) 0.7603(5) 0.033(3) Uani 1 1 d . . . . .
H26A H 0.2363 0.7296 0.7902 0.049 Uiso 1 1 calc R U . . .
H26B H 0.2190 0.7108 0.7338 0.049 Uiso 1 1 calc R U . . .
H26C H 0.2459 0.7586 0.7482 0.049 Uiso 1 1 calc R U . . .
C27 C 0.3485(6) 0.7714(5) 0.8171(5) 0.035(3) Uani 1 1 d . . . . .
H27A H 0.3491 0.7736 0.8513 0.052 Uiso 1 1 calc R U . . .
H27B H 0.3235 0.7914 0.7946 0.052 Uiso 1 1 calc R U . . .
H27C H 0.3795 0.7806 0.8173 0.052 Uiso 1 1 calc R U . . .
C28 C 0.4263(5) 0.6929(5) 0.8315(5) 0.034(3) Uani 1 1 d . . . . .
H28A H 0.4353 0.6927 0.8681 0.051 Uiso 1 1 calc R U . . .
H28B H 0.4370 0.7213 0.8216 0.051 Uiso 1 1 calc R U . . .
H28C H 0.4413 0.6671 0.8219 0.051 Uiso 1 1 calc R U . . .
C29 C 0.3709(5) 0.6035(4) 0.7827(5) 0.029(3) Uani 1 1 d . . . . .
H29A H 0.3767 0.5871 0.8142 0.043 Uiso 1 1 calc R U . . .
H29B H 0.4013 0.6089 0.7793 0.043 Uiso 1 1 calc R U . . .
H29C H 0.3499 0.5854 0.7542 0.043 Uiso 1 1 calc R U . . .
C30 C 0.2583(5) 0.6235(5) 0.7403(5) 0.032(3) Uani 1 1 d . . . . .
H30A H 0.2536 0.6059 0.7669 0.048 Uiso 1 1 calc R U . . .
H30B H 0.2668 0.6029 0.7183 0.048 Uiso 1 1 calc R U . . .
H30C H 0.2288 0.6397 0.7205 0.048 Uiso 1 1 calc R U . . .
C31 C 0.4783(6) 0.4837(5) 0.6432(5) 0.038(4) Uani 1 1 d . . . . .
C32 C 0.4734(6) 0.4712(5) 0.5945(5) 0.038(4) Uani 1 1 d . . . . .
C33 C 0.4253(5) 0.4571(4) 0.5683(5) 0.028(3) Uani 1 1 d . . . . .
C34 C 0.4010(6) 0.4613(4) 0.6011(5) 0.032(3) Uani 1 1 d . . . . .
C35 C 0.4327(6) 0.4768(4) 0.6480(5) 0.032(3) Uani 1 1 d . . . . .
C36 C 0.5246(6) 0.4997(7) 0.6865(5) 0.047(4) Uani 1 1 d . . . . .
H36A H 0.5409 0.4735 0.7069 0.071 Uiso 1 1 calc R U . . .
H36B H 0.5165 0.5215 0.7078 0.071 Uiso 1 1 calc R U . . .
H36C H 0.5455 0.5144 0.6724 0.071 Uiso 1 1 calc R U . . .
C37 C 0.5123(6) 0.4694(6) 0.5755(6) 0.043(4) Uani 1 1 d . . . . .
H37A H 0.5268 0.4391 0.5816 0.064 Uiso 1 1 calc R U . . .
H37B H 0.5366 0.4922 0.5930 0.064 Uiso 1 1 calc R U . . .
H37C H 0.4992 0.4757 0.5392 0.064 Uiso 1 1 calc R U . . .
C38 C 0.4055(7) 0.4383(4) 0.5166(6) 0.039(4) Uani 1 1 d . . . . .
H38A H 0.4170 0.4072 0.5170 0.058 Uiso 1 1 calc R U . . .
H38B H 0.4158 0.4572 0.4947 0.058 Uiso 1 1 calc R U . . .
H38C H 0.3706 0.4383 0.5040 0.058 Uiso 1 1 calc R U . . .
C39 C 0.3504(6) 0.4474(5) 0.5901(7) 0.042(4) Uani 1 1 d . . . . .
H39A H 0.3499 0.4159 0.6009 0.063 Uiso 1 1 calc R U . . .
H39B H 0.3315 0.4499 0.5539 0.063 Uiso 1 1 calc R U . . .
H39C H 0.3369 0.4674 0.6084 0.063 Uiso 1 1 calc R U . . .
C40 C 0.4239(6) 0.4855(5) 0.6944(5) 0.040(4) Uani 1 1 d . . . . .
H40A H 0.4294 0.4575 0.7143 0.060 Uiso 1 1 calc R U . . .
H40B H 0.3908 0.4954 0.6852 0.060 Uiso 1 1 calc R U . . .
H40C H 0.4456 0.5092 0.7144 0.060 Uiso 1 1 calc R U . . .
C41 C 0.5932(5) 0.6076(4) 0.4523(5) 0.031(3) Uani 1 1 d . . . . .
C42 C 0.6207(5) 0.6472(5) 0.4744(5) 0.035(3) Uani 1 1 d . . . . .
C43 C 0.6102(5) 0.6817(5) 0.4365(5) 0.032(3) Uani 1 1 d . U . . .
C44 C 0.5773(6) 0.6619(5) 0.3899(5) 0.032(3) Uani 1 1 d . . . . .
C45 C 0.5662(5) 0.6162(4) 0.3996(5) 0.031(3) Uiso 1 1 d . . . . .
C46 C 0.5944(5) 0.5623(4) 0.4778(5) 0.032(3) Uani 1 1 d . . . . .
H46A H 0.6253 0.5476 0.4854 0.048 Uiso 1 1 calc R U . . .
H46B H 0.5688 0.5427 0.4554 0.048 Uiso 1 1 calc R U . . .
H46C H 0.5897 0.5673 0.5092 0.048 Uiso 1 1 calc R U . . .
C47 C 0.6565(5) 0.6516(6) 0.5281(6) 0.046(4) Uani 1 1 d . . . . .
H47A H 0.6879 0.6415 0.5303 0.069 Uiso 1 1 calc R U . . .
H47B H 0.6463 0.6328 0.5502 0.069 Uiso 1 1 calc R U . . .
H47C H 0.6583 0.6834 0.5387 0.069 Uiso 1 1 calc R U . . .
C48 C 0.6318(6) 0.7265(6) 0.4418(6) 0.043(4) Uani 1 1 d . . . . .
H48A H 0.6547 0.7267 0.4256 0.065 Uiso 1 1 calc R U . . .
H48B H 0.6482 0.7338 0.4777 0.065 Uiso 1 1 calc R U . . .
H48C H 0.6069 0.7492 0.4258 0.065 Uiso 1 1 calc R U . . .
C49 C 0.5577(6) 0.6850(6) 0.3394(6) 0.045(4) Uani 1 1 d . . . . .
H49A H 0.5778 0.6777 0.3208 0.068 Uiso 1 1 calc R U . . .
H49B H 0.5575 0.7179 0.3441 0.068 Uiso 1 1 calc R U . . .
H49C H 0.5251 0.6744 0.3203 0.068 Uiso 1 1 calc R U . . .
C50 C 0.5352(6) 0.5829(5) 0.3625(6) 0.040(4) Uani 1 1 d . . . . .
H50A H 0.5539 0.5666 0.3467 0.060 Uiso 1 1 calc R U . . .
H50B H 0.5088 0.5989 0.3365 0.060 Uiso 1 1 calc R U . . .
H50C H 0.5223 0.5610 0.3797 0.060 Uiso 1 1 calc R U . . .
C51 C 0.5422(4) 0.9470(4) 0.4458(4) 0.018(2) Uani 1 1 d . U . . .
C52 C 0.5232(5) 0.9779(4) 0.4721(4) 0.020(2) Uani 1 1 d . . . . .
C53 C 0.5491(4) 0.9710(4) 0.5244(4) 0.020(2) Uani 1 1 d . U . . .
C54 C 0.5846(5) 0.9377(4) 0.5316(4) 0.020(2) Uani 1 1 d . U . . .
C55 C 0.5792(5) 0.9220(4) 0.4823(4) 0.021(2) Uiso 1 1 d . . . . .
C56 C 0.5245(5) 0.9427(4) 0.3890(4) 0.020(2) Uani 1 1 d . . . . .
H56A H 0.5413 0.9646 0.3762 0.030 Uiso 1 1 calc R U . . .
H56B H 0.4901 0.9490 0.3740 0.030 Uiso 1 1 calc R U . . .
H56C H 0.5305 0.9118 0.3802 0.030 Uiso 1 1 calc R U . . .
C57 C 0.4823(5) 1.0102(4) 0.4477(5) 0.025(3) Uani 1 1 d . . . . .
H57A H 0.4947 1.0396 0.4420 0.037 Uiso 1 1 calc R U . . .
H57B H 0.4649 1.0145 0.4697 0.037 Uiso 1 1 calc R U . . .
H57C H 0.4607 0.9977 0.4154 0.037 Uiso 1 1 calc R U . . .
C58 C 0.5413(5) 0.9970(4) 0.5653(4) 0.023(2) Uani 1 1 d . . . . .
H58A H 0.5602 1.0251 0.5722 0.034 Uiso 1 1 calc R U . . .
H58B H 0.5513 0.9784 0.5959 0.034 Uiso 1 1 calc R U . . .
H58C H 0.5074 1.0046 0.5544 0.034 Uiso 1 1 calc R U . . .
C59 C 0.6203(5) 0.9205(5) 0.5806(5) 0.026(3) Uani 1 1 d . . . . .
H59A H 0.6493 0.9390 0.5908 0.039 Uiso 1 1 calc R U . . .
H59B H 0.6281 0.8888 0.5767 0.039 Uiso 1 1 calc R U . . .
H59C H 0.6069 0.9224 0.6064 0.039 Uiso 1 1 calc R U . . .
C60 C 0.6099(5) 0.8871(4) 0.4715(5) 0.024(3) Uani 1 1 d . . . . .
H60A H 0.6388 0.9017 0.4714 0.036 Uiso 1 1 calc R U . . .
H60B H 0.5922 0.8734 0.4384 0.036 Uiso 1 1 calc R U . . .
H60C H 0.6187 0.8635 0.4974 0.036 Uiso 1 1 calc R U . . .
C61 C 0.3805(5) 1.0019(3) 0.6728(4) 0.020(2) Uani 1 1 d . . . . .
C62 C 0.4287(5) 0.9910(4) 0.6933(4) 0.022(2) Uani 1 1 d . . . . .
C63 C 0.4372(5) 0.9595(4) 0.7339(5) 0.025(3) Uani 1 1 d . . . . .
C64 C 0.3929(5) 0.9509(3) 0.7380(4) 0.024(3) Uani 1 1 d . . . . .
C65 C 0.3558(5) 0.9778(3) 0.6991(4) 0.018(2) Uiso 1 1 d . . . . .
C66 C 0.3570(5) 1.0342(4) 0.6294(5) 0.027(3) Uani 1 1 d . . . . .
H66A H 0.3588 1.0652 0.6423 0.040 Uiso 1 1 calc R U . . .
H66B H 0.3235 1.0255 0.6115 0.040 Uiso 1 1 calc R U . . .
H66C H 0.3735 1.0327 0.6063 0.040 Uiso 1 1 calc R U . . .
C67 C 0.4668(5) 1.0103(4) 0.6785(5) 0.025(3) Uani 1 1 d . . . . .
H67A H 0.4790 1.0385 0.6973 0.038 Uiso 1 1 calc R U . . .
H67B H 0.4535 1.0169 0.6423 0.038 Uiso 1 1 calc R U . . .
H67C H 0.4929 0.9884 0.6862 0.038 Uiso 1 1 calc R U . . .
C68 C 0.4842(6) 0.9413(4) 0.7685(5) 0.035(3) Uani 1 1 d . . . . .
H68A H 0.4994 0.9630 0.7959 0.052 Uiso 1 1 calc R U . . .
H68B H 0.5048 0.9366 0.7499 0.052 Uiso 1 1 calc R U . . .
H68C H 0.4795 0.9123 0.7827 0.052 Uiso 1 1 calc R U . . .
C69 C 0.3828(6) 0.9198(4) 0.7753(4) 0.028(3) Uani 1 1 d . . . . .
H69A H 0.3824 0.9379 0.8037 0.042 Uiso 1 1 calc R U . . .
H69B H 0.4077 0.8966 0.7877 0.042 Uiso 1 1 calc R U . . .
H69C H 0.3517 0.9051 0.7585 0.042 Uiso 1 1 calc R U . . .
C70 C 0.3040(5) 0.9800(4) 0.6905(5) 0.025(3) Uani 1 1 d . . . . .
H70A H 0.2990 1.0045 0.7109 0.037 Uiso 1 1 calc R U . . .
H70B H 0.2942 0.9510 0.7003 0.037 Uiso 1 1 calc R U . . .
H70C H 0.2850 0.9859 0.6548 0.037 Uiso 1 1 calc R U . . .
C71 C 0.2136(5) 1.0364(4) 0.3898(5) 0.028(3) Uani 1 1 d . . . . .
C72 C 0.2070(5) 1.0246(5) 0.3397(5) 0.032(3) Uani 1 1 d . . . . .
C73 C 0.2519(5) 1.0295(4) 0.3357(5) 0.028(3) Uani 1 1 d . . . . .
C74 C 0.2862(5) 1.0439(4) 0.3833(5) 0.026(3) Uani 1 1 d . . . . .
C75 C 0.2627(5) 1.0492(4) 0.4164(5) 0.027(3) Uani 1 1 d . . . . .
C76 C 0.1754(5) 1.0383(5) 0.4121(6) 0.035(3) Uani 1 1 d . . . . .
H76A H 0.1672 1.0700 0.4153 0.053 Uiso 1 1 calc R U . . .
H76B H 0.1876 1.0239 0.4454 0.053 Uiso 1 1 calc R U . . .
H76C H 0.1468 1.0220 0.3899 0.053 Uiso 1 1 calc R U . . .
C77 C 0.1609(6) 1.0128(5) 0.2997(6) 0.043(4) Uani 1 1 d . . . . .
H77A H 0.1445 1.0406 0.2832 0.065 Uiso 1 1 calc R U . . .
H77B H 0.1412 0.9966 0.3144 0.065 Uiso 1 1 calc R U . . .
H77C H 0.1662 0.9932 0.2748 0.065 Uiso 1 1 calc R U . . .
C78 C 0.2618(6) 1.0226(5) 0.2894(5) 0.038(3) Uani 1 1 d . . . . .
H78A H 0.2534 1.0502 0.2688 0.057 Uiso 1 1 calc R U . . .
H78B H 0.2428 0.9970 0.2700 0.057 Uiso 1 1 calc R U . . .
H78C H 0.2958 1.0160 0.2990 0.057 Uiso 1 1 calc R U . . .
C79 C 0.3375(6) 1.0553(4) 0.3935(6) 0.035(3) Uani 1 1 d . . . . .
H79A H 0.3399 1.0875 0.3858 0.053 Uiso 1 1 calc R U . . .
H79B H 0.3486 1.0364 0.3722 0.053 Uiso 1 1 calc R U . . .
H79C H 0.3573 1.0495 0.4290 0.053 Uiso 1 1 calc R U . . .
C80 C 0.2843(6) 1.0650(5) 0.4705(6) 0.039(3) Uani 1 1 d . . . . .
H80A H 0.2822 1.0982 0.4717 0.058 Uiso 1 1 calc R U . . .
H80B H 0.3179 1.0558 0.4856 0.058 Uiso 1 1 calc R U . . .
H80C H 0.2670 1.0513 0.4894 0.058 Uiso 1 1 calc R U . . .
C81 C 0.3396(5) 0.8539(4) 0.1965(5) 0.027(3) Uani 1 1 d . . . . .
C82 C 0.3895(5) 0.8455(4) 0.2173(5) 0.027(3) Uani 1 1 d . . . . .
C83 C 0.3985(5) 0.7989(4) 0.2084(4) 0.023(2) Uani 1 1 d . U . . .
C84 C 0.3525(6) 0.7781(5) 0.1806(5) 0.032(3) Uani 1 1 d . . . . .
C85 C 0.3166(5) 0.8127(5) 0.1732(4) 0.032(3) Uani 1 1 d . . . . .
C86 C 0.3441(6) 0.7307(5) 0.1611(5) 0.039(4) Uani 1 1 d . . . . .
H86A H 0.3420 0.7303 0.1263 0.059 Uiso 1 1 calc R U . . .
H86B H 0.3141 0.7194 0.1620 0.059 Uiso 1 1 calc R U . . .
H86C H 0.3705 0.7113 0.1820 0.059 Uiso 1 1 calc R U . . .
C87 C 0.4450(6) 0.7756(5) 0.2225(5) 0.036(3) Uani 1 1 d . . . . .
H87A H 0.4577 0.7810 0.1965 0.054 Uiso 1 1 calc R U . . .
H87B H 0.4408 0.7429 0.2255 0.054 Uiso 1 1 calc R U . . .
H87C H 0.4675 0.7875 0.2548 0.054 Uiso 1 1 calc R U . . .
C88 C 0.4287(6) 0.8798(4) 0.2433(5) 0.034(3) Uani 1 1 d . . . . .
H88A H 0.4415 0.8913 0.2191 0.051 Uiso 1 1 calc R U . . .
H88B H 0.4543 0.8650 0.2714 0.051 Uiso 1 1 calc R U . . .
H88C H 0.4156 0.9050 0.2560 0.051 Uiso 1 1 calc R U . . .
C89 C 0.3137(6) 0.8969(5) 0.1966(6) 0.041(4) Uani 1 1 d . . . . .
H89A H 0.2993 0.9090 0.1623 0.062 Uiso 1 1 calc R U . . .
H89B H 0.3362 0.9193 0.2185 0.062 Uiso 1 1 calc R U . . .
H89C H 0.2886 0.8909 0.2092 0.062 Uiso 1 1 calc R U . . .
C90 C 0.2648(6) 0.8074(6) 0.1447(5) 0.042(4) Uani 1 1 d . . . . .
H90A H 0.2559 0.8207 0.1111 0.063 Uiso 1 1 calc R U . . .
H90B H 0.2475 0.8228 0.1626 0.063 Uiso 1 1 calc R U . . .
H90C H 0.2567 0.7750 0.1415 0.063 Uiso 1 1 calc R U . . .
C91 C 0.2539(5) 0.5385(4) 0.2463(4) 0.023(3) Uani 1 1 d . . . . .
C92 C 0.2599(5) 0.5070(4) 0.2872(4) 0.023(3) Uani 1 1 d . . . . .
C93 C 0.3094(5) 0.4967(3) 0.3106(4) 0.021(2) Uani 1 1 d . . . . .
C94 C 0.3339(5) 0.5206(4) 0.2852(4) 0.022(2) Uani 1 1 d . . . . .
C95 C 0.2995(5) 0.5466(4) 0.2453(4) 0.021(2) Uani 1 1 d . . . . .
C96 C 0.2071(5) 0.5560(5) 0.2103(5) 0.036(3) Uani 1 1 d . . . . .
H96A H 0.1911 0.5326 0.1853 0.054 Uiso 1 1 calc R U . . .
H96B H 0.2123 0.5831 0.1933 0.054 Uiso 1 1 calc R U . . .
H96C H 0.1870 0.5640 0.2288 0.054 Uiso 1 1 calc R U . . .
C97 C 0.2206(5) 0.4881(5) 0.3009(6) 0.033(3) Uani 1 1 d . . . . .
H97A H 0.2031 0.4649 0.2762 0.050 Uiso 1 1 calc R U . . .
H97B H 0.1987 0.5126 0.3007 0.050 Uiso 1 1 calc R U . . .
H97C H 0.2343 0.4745 0.3345 0.050 Uiso 1 1 calc R U . . .
C98 C 0.3307(5) 0.4651(4) 0.3551(5) 0.026(3) Uani 1 1 d . . . . .
H98A H 0.3234 0.4336 0.3438 0.039 Uiso 1 1 calc R U . . .
H98B H 0.3170 0.4719 0.3801 0.039 Uiso 1 1 calc R U . . .
H98C H 0.3653 0.4693 0.3704 0.039 Uiso 1 1 calc R U . . .
C99 C 0.3857(5) 0.5184(4) 0.2962(5) 0.027(3) Uani 1 1 d . U . . .
H99A H 0.3913 0.4968 0.2732 0.041 Uiso 1 1 calc R U . . .
H99B H 0.4030 0.5085 0.3310 0.041 Uiso 1 1 calc R U . . .
H99C H 0.3971 0.5486 0.2915 0.041 Uiso 1 1 calc R U . . .
C100 C 0.3091(6) 0.5771(4) 0.2091(5) 0.030(3) Uani 1 1 d . . . . .
H10A H 0.2981 0.5624 0.1759 0.044 Uiso 1 1 calc R U . . .
H10B H 0.3434 0.5830 0.2210 0.044 Uiso 1 1 calc R U . . .
H10C H 0.2920 0.6058 0.2064 0.044 Uiso 1 1 calc R U . . .
C101 C 0.1434(4) 0.5502(4) 0.5394(4) 0.019(2) Uani 1 1 d . . . . .
C102 C 0.1632(4) 0.5188(3) 0.5128(4) 0.019(2) Uani 1 1 d . . . . .
C103 C 0.1354(5) 0.5242(4) 0.4596(4) 0.021(2) Uani 1 1 d . . . . .
C104 C 0.0998(4) 0.5578(4) 0.4537(4) 0.020(2) Uani 1 1 d . U . . .
C105 C 0.1044(5) 0.5739(4) 0.5017(5) 0.025(3) Uani 1 1 d . U . . .
C106 C 0.1603(5) 0.5550(4) 0.5951(4) 0.025(3) Uani 1 1 d . . . . .
H10D H 0.1470 0.5304 0.6086 0.038 Uiso 1 1 calc R U . . .
H10E H 0.1497 0.5844 0.6032 0.038 Uiso 1 1 calc R U . . .
H10F H 0.1952 0.5536 0.6102 0.038 Uiso 1 1 calc R U . . .
C107 C 0.2025(5) 0.4871(4) 0.5359(5) 0.024(2) Uani 1 1 d . . . . .
H10G H 0.1898 0.4568 0.5370 0.036 Uiso 1 1 calc R U . . .
H10H H 0.2219 0.4972 0.5702 0.036 Uiso 1 1 calc R U . . .
H10I H 0.2224 0.4862 0.5160 0.036 Uiso 1 1 calc R U . . .
C108 C 0.1436(5) 0.4983(4) 0.4197(5) 0.024(3) Uani 1 1 d . . . . .
H10J H 0.1216 0.4724 0.4094 0.037 Uiso 1 1 calc R U . . .
H10K H 0.1765 0.4872 0.4326 0.037 Uiso 1 1 calc R U . . .
H10L H 0.1380 0.5181 0.3906 0.037 Uiso 1 1 calc R U . . .
C109 C 0.0622(5) 0.5739(4) 0.4032(5) 0.028(3) Uani 1 1 d . . . . .
H10M H 0.0363 0.5516 0.3909 0.042 Uiso 1 1 calc R U . . .
H10N H 0.0770 0.5772 0.3786 0.042 Uiso 1 1 calc R U . . .
H10O H 0.0493 0.6033 0.4079 0.042 Uiso 1 1 calc R U . . .
C110 C 0.0734(5) 0.6092(4) 0.5129(5) 0.028(3) Uani 1 1 d . . . . .
H11A H 0.0452 0.5944 0.5145 0.042 Uiso 1 1 calc R U . . .
H11B H 0.0634 0.6322 0.4862 0.042 Uiso 1 1 calc R U . . .
H11C H 0.0917 0.6238 0.5453 0.042 Uiso 1 1 calc R U . . .
C111 C 0.0971(5) 0.9011(5) 0.5433(6) 0.036(3) Uani 1 1 d . . . . .
C112 C 0.1262(5) 0.8912(5) 0.5942(5) 0.034(3) Uani 1 1 d . U . . .
C113 C 0.1138(6) 0.8464(5) 0.6047(6) 0.036(3) Uani 1 1 d . . . . .
C114 C 0.0772(5) 0.8287(5) 0.5600(6) 0.034(3) Uani 1 1 d . U . . .
C115 C 0.0664(5) 0.8631(5) 0.5221(6) 0.038(3) Uani 1 1 d . . . . .
C116 C 0.0545(7) 0.7842(6) 0.5573(8) 0.053(4) Uani 1 1 d . . . . .
H11D H 0.0265 0.7875 0.5660 0.080 Uiso 1 1 calc R U . . .
H11E H 0.0773 0.7632 0.5811 0.080 Uiso 1 1 calc R U . . .
H11F H 0.0445 0.7721 0.5230 0.080 Uiso 1 1 calc R U . . .
C117 C 0.1351(6) 0.8213(5) 0.6537(6) 0.041(3) Uani 1 1 d . U . . .
H11G H 0.1165 0.8277 0.6741 0.062 Uiso 1 1 calc R U . . .
H11H H 0.1681 0.8311 0.6718 0.062 Uiso 1 1 calc R U . . .
H11I H 0.1344 0.7886 0.6471 0.062 Uiso 1 1 calc R U . . .
C118 C 0.1605(6) 0.9229(5) 0.6295(6) 0.039(4) Uani 1 1 d . . . . .
H11J H 0.1431 0.9473 0.6382 0.059 Uiso 1 1 calc R U . . .
H11K H 0.1810 0.9359 0.6138 0.059 Uiso 1 1 calc R U . . .
H11L H 0.1802 0.9065 0.6602 0.059 Uiso 1 1 calc R U . . .
C119 C 0.0962(6) 0.9464(5) 0.5167(6) 0.037(3) Uani 1 1 d . . . . .
H11M H 0.0787 0.9690 0.5278 0.055 Uiso 1 1 calc R U . . .
H11N H 0.0803 0.9422 0.4802 0.055 Uiso 1 1 calc R U . . .
H11O H 0.1289 0.9569 0.5251 0.055 Uiso 1 1 calc R U . . .
C120 C 0.0272(6) 0.8620(7) 0.4705(7) 0.053(4) Uani 1 1 d . . . . .
H12A H -0.0036 0.8665 0.4732 0.080 Uiso 1 1 calc R U . . .
H12B H 0.0273 0.8324 0.4548 0.080 Uiso 1 1 calc R U . . .
H12C H 0.0324 0.8862 0.4498 0.080 Uiso 1 1 calc R U . . .
N1N N 0.498(3) 0.358(2) 0.627(2) 0.057(15) Uiso 0.25 1 d . . P D 1
C13N C 0.519(2) 0.3691(19) 0.655(2) 0.039(12) Uiso 0.25 1 d D . P D 1
C14N C 0.541(4) 0.370(4) 0.713(2) 0.09(3) Uiso 0.25 1 d D . P D 1
H14B H 0.5673 0.3918 0.7245 0.129 Uiso 0.25 1 calc R U P D 1
H14C H 0.5165 0.3784 0.7252 0.129 Uiso 0.25 1 calc R U P D 1
H14D H 0.5533 0.3394 0.7253 0.129 Uiso 0.25 1 calc R U P D 1
N11 N 0.590(2) 0.9661(18) 0.2880(17) 0.071(14) Uiso 0.4 1 d D . P E 3
C11S C 0.596(3) 0.961(2) 0.2550(19) 0.078 Uiso 0.4 1 d D U P E 3
C12S C 0.597(2) 0.9472(18) 0.2041(17) 0.067(14) Uiso 0.4 1 d D . P E 3
H12E H 0.6218 0.9648 0.1979 0.100 Uiso 0.4 1 calc R U P E 3
H12F H 0.6048 0.9147 0.2049 0.100 Uiso 0.4 1 calc R U P E 3
H12G H 0.5661 0.9530 0.1771 0.100 Uiso 0.4 1 calc R U P E 3
C1S C 0.5862(16) 0.9530(14) 0.2227(15) 0.055(9) Uiso 0.45 1 d D . P F 1
H1SA H 0.5537 0.9465 0.2008 0.066 Uiso 0.45 1 d . U P G 1
H1SB H 0.5926 0.9836 0.2145 0.066 Uiso 0.45 1 d . U P H 1
Cl1S Cl 0.6228(3) 0.9165(3) 0.2029(3) 0.0437(18) Uani 0.45 1 d . . P F 1
Cl2S Cl 0.5917(7) 0.9516(6) 0.2780(7) 0.054(4) Uiso 0.3 1 d . . P F 1
Cl3S Cl 0.5732(12) 0.9308(10) 0.2764(10) 0.051(6) Uiso 0.15 1 d D . P F 1
C2S C 0.242(6) 0.3196(15) 0.5447(15) 0.05(3) Uiso 0.15 1 d D . P I 3
H2SA H 0.2189 0.3001 0.5519 0.056 Uiso 0.15 1 calc R U P I 3
H2SB H 0.2719 0.3018 0.5540 0.056 Uiso 0.15 1 calc R U P I 3
Cl21 Cl 0.2203(17) 0.3279(14) 0.4815(13) 0.084(10) Uiso 0.15 1 d D . P I 3
Cl22 Cl 0.2539(11) 0.3646(9) 0.5837(10) 0.054(6) Uiso 0.15 1 d D . P I 3
C2SA C 0.244(9) 0.314(4) 0.537(7) 0.08(6) Uiso 0.15 1 d D . P J 2
H2S1 H 0.2101 0.3107 0.5306 0.095 Uiso 0.15 1 calc R U P J 2
H2S2 H 0.2616 0.3183 0.5735 0.095 Uiso 0.15 1 calc R U P J 2
Cl23 Cl 0.2628(14) 0.2640(11) 0.5210(13) 0.065(8) Uiso 0.15 1 d D . P J 2
Cl24 Cl 0.2496(12) 0.3618(9) 0.5098(11) 0.055(6) Uiso 0.15 1 d . . P J 2
C2SB C 0.1622 0.3778 0.3731 0.025 Uiso 0.085 1 d D U P K 4
H2S3 H 0.1740 0.4064 0.3919 0.030 Uiso 0.085 1 calc R U P K 4
H2S4 H 0.1269 0.3784 0.3602 0.030 Uiso 0.085 1 calc R U P K 4
Cl25 Cl 0.182(3) 0.3339(19) 0.414(2) 0.09(2) Uiso 0.085 1 d D . P K 4
Cl26 Cl 0.179(4) 0.377(3) 0.323(3) 0.13(4) Uiso 0.085 1 d D . P K 4
N21 N 0.4921(13) 0.8722(10) 0.1642(12) 0.047(7) Uiso 0.45 1 d . . P L 1
C21N C 0.5009(15) 0.8579(12) 0.1263(15) 0.047(8) Uiso 0.45 1 d . . P L 1
C22N C 0.511(2) 0.8500(19) 0.088(2) 0.082(14) Uiso 0.45 1 d . . P L 1
H22B H 0.5154 0.8788 0.0738 0.123 Uiso 0.45 1 calc R U P L 1
H22C H 0.4842 0.8333 0.0631 0.123 Uiso 0.45 1 calc R U P L 1
H22D H 0.5398 0.8317 0.0984 0.123 Uiso 0.45 1 calc R U P L 1
N9S N 0.5077(16) 0.8831(12) 0.1033(14) 0.025(8) Uiso 0.25 1 d D . P M 2
C91S C 0.507(2) 0.8716(16) 0.1480(17) 0.027 Uiso 0.25 1 d D U P M 2
C92S C 0.531(3) 0.854(2) 0.2030(17) 0.050 Uiso 0.25 1 d D U P M 2
H92A H 0.5201 0.8229 0.2051 0.075 Uiso 0.25 1 calc R U P M 2
H92B H 0.5237 0.8737 0.2259 0.075 Uiso 0.25 1 calc R U P M 2
H92C H 0.5662 0.8531 0.2128 0.075 Uiso 0.25 1 calc R U P M 2
N31N N 0.319(2) 0.326(2) 0.536(2) 0.055(14) Uiso 0.25 1 d . . P N 1
C31N C 0.350(3) 0.306(3) 0.539(3) 0.06(2) Uiso 0.25 1 d . . P N 1
C32N C 0.403(5) 0.291(5) 0.543(5) 0.11(4) Uiso 0.25 1 d . . P N 1
H32A H 0.4023 0.2582 0.5449 0.170 Uiso 0.25 1 d . U P O 1
H32B H 0.4039 0.3002 0.5104 0.170 Uiso 0.25 1 d . U P P 1
H32C H 0.4249 0.3056 0.5703 0.170 Uiso 0.25 1 d . U P Q 1
N32N N 0.457(3) 0.342(2) 0.642(3) 0.066(17) Uiso 0.25 1 d . . P R 2
C33N C 0.419(2) 0.337(3) 0.598(3) 0.064(19) Uiso 0.25 1 d D . P R 2
C34N C 0.371(2) 0.3255(19) 0.554(2) 0.035(12) Uiso 0.25 1 d D . P R 2
H34A H 0.3702 0.3392 0.5227 0.053 Uiso 0.25 1 calc R U P R 2
H34B H 0.3677 0.2924 0.5500 0.053 Uiso 0.25 1 calc R U P R 2
H34C H 0.3445 0.3376 0.5617 0.053 Uiso 0.25 1 calc R U P R 2
N33N N 0.573(3) 0.385(3) 0.735(3) 0.08(2) Uiso 0.25 1 d D . P S 3
C35N C 0.547(3) 0.382(3) 0.696(3) 0.07(2) Uiso 0.25 1 d D . P S 3
C36N C 0.500(3) 0.357(3) 0.669(4) 0.08(2) Uiso 0.25 1 d D . P S 3
H36D H 0.4880 0.3629 0.6324 0.120 Uiso 0.25 1 calc R U P S 3
H36E H 0.5047 0.3238 0.6743 0.120 Uiso 0.25 1 calc R U P S 3
H36F H 0.4763 0.3672 0.6817 0.120 Uiso 0.25 1 calc R U P S 3
C4S C 0.319(3) 0.645(2) 0.920(2) 0.028(13) Uiso 0.2 1 d . . P T 1
H4SA H 0.3236 0.6114 0.9208 0.034 Uiso 0.2 1 calc R U P T 1
H4SB H 0.3119 0.6532 0.9490 0.034 Uiso 0.2 1 calc R U P T 1
Cl41 Cl 0.2762(11) 0.6549(8) 0.8739(10) 0.063(6) Uiso 0.2 1 d . . P T 1
Cl42 Cl 0.3742(13) 0.6691(12) 0.9283(12) 0.081(8) Uiso 0.2 1 d . . P T 1
N41S N 0.3843(9) 0.6447(7) 0.9213(8) 0.028(4) Uiso 0.5 1 d . . P U 2
C41S C 0.3554(14) 0.6531(12) 0.9134(13) 0.047(8) Uiso 0.5 1 d D . P U 2
C42S C 0.3015(15) 0.656(2) 0.896(2) 0.091(16) Uiso 0.5 1 d D . P U 2
H42A H 0.2916 0.6881 0.8890 0.136 Uiso 0.5 1 calc R U P U 2
H42B H 0.2917 0.6443 0.9219 0.136 Uiso 0.5 1 calc R U P U 2
H42C H 0.2865 0.6385 0.8648 0.136 Uiso 0.5 1 calc R U P U 2
N5 N 0.6901(18) 0.6468(16) 0.3832(15) 0.076(12) Uiso 0.4 1 d D . P . .
C51S C 0.6888(17) 0.6489(17) 0.3443(15) 0.060(12) Uiso 0.4 1 d D . P . .
C52S C 0.739(2) 0.659(3) 0.344(3) 0.10(2) Uiso 0.4 1 d D . P . .
H52A H 0.7367 0.6610 0.3094 0.155 Uiso 0.4 1 calc R U P . .
H52B H 0.7504 0.6885 0.3610 0.155 Uiso 0.4 1 calc R U P . .
H52C H 0.7612 0.6352 0.3621 0.155 Uiso 0.4 1 calc R U P . .
C6S C -0.042(2) 0.6884(10) 0.439(2) 0.060(15) Uiso 0.3 1 d D . P . .
H6SA H -0.0066 0.6897 0.4558 0.072 Uiso 0.15 1 calc R U P V 1
H6SB H -0.0497 0.6888 0.4024 0.072 Uiso 0.15 1 calc R U P V 1
H6SC H -0.0627 0.7059 0.4094 0.072 Uiso 0.15 1 calc R U P W 2
H6SD H -0.0513 0.6981 0.4668 0.072 Uiso 0.15 1 calc R U P W 2
Cl61 Cl -0.0595(8) 0.6326(6) 0.4534(8) 0.026(3) Uiso 0.15 1 d D . P X 1
Cl62 Cl -0.0611(12) 0.7351(9) 0.4521(11) 0.057(6) Uiso 0.15 1 d D . P X 1
Cl64 Cl -0.0641(13) 0.6376(10) 0.4267(14) 0.067(8) Uiso 0.15 1 d D . P X 2
Cl63 Cl 0.0067(11) 0.7120(9) 0.4528(10) 0.053(6) Uiso 0.15 1 d . . P X 2
C7S C 0.281(6) 0.218(7) 0.439(5) 0.06(6) Uiso 0.075 1 d D . P Y 1
H7SA H 0.2949 0.2377 0.4692 0.067 Uiso 0.075 1 calc R U P Y 1
H7SB H 0.2580 0.1976 0.4450 0.067 Uiso 0.075 1 calc R U P Y 1
Cl71 Cl 0.2501(19) 0.2519(15) 0.3890(17) 0.041(10) Uiso 0.075 1 d D . P Y 1
Cl72 Cl 0.326(2) 0.185(2) 0.437(2) 0.038(13) Uiso 0.075 1 d D . P Y 1
N73 N 0.3206(18) 0.1742(16) 0.4263(18) 0.015(10) Uiso 0.225 1 d . . P Z 3
C75S C 0.302(3) 0.200(3) 0.438(3) 0.051(17) Uiso 0.225 1 d D . P Z 3
C76S C 0.266(3) 0.215(3) 0.460(3) 0.06(2) Uiso 0.225 1 d D . P Z 3
H76D H 0.2652 0.2487 0.4617 0.096 Uiso 0.225 1 calc R U P Z 3
H76E H 0.2343 0.2041 0.4392 0.096 Uiso 0.225 1 calc R U P Z 3
H76F H 0.2756 0.2031 0.4945 0.096 Uiso 0.225 1 calc R U P Z 3
N71 N 0.046(2) 0.2533(16) 0.1885(19) 0.054(11) Uiso 0.3 1 d D . P A 1
C71S C 0.068(2) 0.2551(16) 0.220(2) 0.056(14) Uiso 0.3 1 d D . P A 1
C72S C 0.091(2) 0.3003(14) 0.245(2) 0.048(11) Uiso 0.3 1 d D . P A 1
H72A H 0.1137 0.2947 0.2797 0.072 Uiso 0.3 1 calc R U P A 1
H72B H 0.1087 0.3135 0.2258 0.072 Uiso 0.3 1 calc R U P A 1
H72C H 0.0666 0.3216 0.2451 0.072 Uiso 0.3 1 calc R U P A 1
N72 N 0.1277(17) 0.2676(16) 0.2854(16) 0.054(11) Uiso 0.3 1 d D . P B 2
C73S C 0.1553(17) 0.2547(15) 0.3204(15) 0.043(11) Uiso 0.3 1 d D . P B 2
C74S C 0.194(2) 0.273(2) 0.369(2) 0.072(18) Uiso 0.3 1 d D . P B 2
H74A H 0.2108 0.2468 0.3900 0.107 Uiso 0.3 1 calc R U P B 2
H74B H 0.2174 0.2904 0.3601 0.107 Uiso 0.3 1 calc R U P B 2
H74C H 0.1801 0.2918 0.3868 0.107 Uiso 0.3 1 calc R U P B 2
C81S C 0.375(3) 0.149(3) 0.573(3) 0.025 Uiso 0.15 1 d . U P C 3
H81A H 0.3803 0.1303 0.5471 0.030 Uiso 0.15 1 calc R U P C 3
H81B H 0.3937 0.1345 0.6064 0.030 Uiso 0.15 1 calc R U P C 3
Cl81 Cl 0.3963(14) 0.2038(11) 0.5727(13) 0.065(8) Uiso 0.15 1 d . . P C 3
Cl82 Cl 0.3196(10) 0.1486(7) 0.5636(9) 0.038(5) Uiso 0.15 1 d . . P C 3


_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
Cr1 C14I 2.188(11) . ?
Cr1 C15I 2.195(12) . ?
Cr1 C11I 2.198(11) . ?
Cr1 C12I 2.207(11) . ?
Cr1 C13I 2.210(10) . ?
Cr1 As1 2.474(2) . ?
Cr1 As5 2.480(2) . ?
Cr1 As4 2.499(2) . ?
Cr1 As2 2.5008(19) . ?
Cr1 As3 2.515(2) . ?
Cr1 Cr2 2.740(2) . ?
C11I C15I 1.416(15) . ?
C11I C12I 1.426(17) . ?
C11I H11P 1.0000 . ?
C12I C13I 1.443(15) . ?
C12I H12D 1.0000 . ?
C13I C14I 1.417(15) . ?
C13I H13A 1.0000 . ?
C14I C15I 1.417(16) . ?
C14I H14A 1.0000 . ?
C15I H15A 1.0000 . ?
Cr2 C25I 2.147(16) . ?
Cr2 C24I 2.175(14) . ?
Cr2 C21I 2.175(14) . ?
Cr2 C22I 2.182(14) . ?
Cr2 C23I 2.190(14) . ?
Cr2 As1 2.468(2) . ?
Cr2 As5 2.4789(19) . ?
Cr2 As2 2.508(2) . ?
Cr2 As4 2.508(2) . ?
Cr2 As3 2.533(2) . ?
As1 As2 2.4729(17) . ?
As1 As5 2.4847(17) . ?
As2 As3 2.4249(18) . ?
As3 As4 2.4260(17) . ?
As4 As5 2.4558(17) . ?
C21I C22I 1.34(3) . ?
C21I C25I 1.38(3) . ?
C21I H21A 1.0000 . ?
C22I C23I 1.46(3) . ?
C22I H22A 1.0000 . ?
C23I C24I 1.34(3) . ?
C23I H23A 1.0000 . ?
C24I C25I 1.40(3) . ?
C24I H24A 1.0000 . ?
C25I H25A 1.0000 . ?
Cu1 Cl1 2.210(3) . ?
Cu1 P82 2.293(3) . ?
Cu1 P73 2.306(3) . ?
Cu1 P55 2.306(3) . ?
Cu2 Cl2 2.218(3) . ?
Cu2 P95 2.303(3) . ?
Cu2 P84 2.307(3) . ?
Cu2 P43 2.314(3) . ?
Cu3 Cl3 2.221(3) . ?
Cu3 P93 2.289(3) . ?
Cu3 P101 2.306(3) . ?
Cu3 P32 2.310(3) . ?
Cu4 Cl4 2.216(3) . ?
Cu4 P21 2.319(4) . ?
Cu4 P111 2.321(3) . ?
Cu4 P104 2.322(3) . ?
Cu5 Cl5 2.226(3) . ?
Cu5 P114 2.313(3) . ?
Cu5 P75 2.324(3) . ?
Cu5 P63 2.334(3) . ?
Cu6 Cl6 2.205(3) . ?
Cu6 P22 2.281(3) . ?
Cu6 P105 2.298(3) . ?
Cu6 P31 2.300(3) . ?
Cu7 Cl7 2.222(3) . ?
Cu7 P33 2.313(3) . ?
Cu7 P44 2.317(3) . ?
Cu7 P94 2.320(3) . ?
Cu8 Cl8 2.212(3) . ?
Cu8 P42 2.302(3) . ?
Cu8 P51 2.303(3) . ?
Cu8 P83 2.309(4) . ?
Cu9 Cl9 2.222(3) . ?
Cu9 P64 2.293(3) . ?
Cu9 P54 2.298(3) . ?
Cu9 P74 2.299(3) . ?
Cu10 Cl10 2.214(3) . ?
Cu10 P25 2.292(3) . ?
Cu10 P62 2.293(3) . ?
Cu10 P115 2.303(4) . ?
Cu11 Cl11 2.206(3) . ?
Cu11 P24 2.292(3) . ?
Cu11 P61 2.310(3) . ?
Cu11 P11 2.312(3) . ?
Cu12 Cl12 2.201(3) . ?
Cu12 P53 2.303(3) . ?
Cu12 P15 2.304(3) . ?
Cu12 P65 2.305(3) . ?
Cu13 Cl13 2.211(4) . ?
Cu13 P14 2.319(3) . ?
Cu13 P52 2.324(3) . ?
Cu13 P41 2.324(3) . ?
Cu14 P12 2.144(9) . ?
Cu14 P23 2.299(10) . ?
Cu14 P35 2.344(9) . ?
Cu14 Cl14 2.562(11) . ?
C1V Cl16 1.74(3) . ?
C1V Cl14 1.83(3) . ?
C1V H1VA 0.9900 . ?
C1V H1VB 0.9900 . ?
Cu15 P13 2.235(13) . ?
Cu15 Cl15 2.29(3) . ?
Cu15 P34 2.296(14) . ?
Cu15 P45 2.401(13) . ?
Cl15 Cl1V 0.60(3) . ?
Cl15 C2V 1.86(4) . ?
C2V Cl1V 1.71(3) . ?
C2V Cl2V 1.74(3) . ?
C2V H2VA 1.0004 . ?
C2V H2VB 1.0152 . ?
Fe1 C13 2.070(12) . ?
Fe1 C12 2.085(12) . ?
Fe1 C14 2.087(11) . ?
Fe1 C11 2.097(11) . ?
Fe1 C15 2.118(10) . ?
Fe1 P15 2.329(3) . ?
Fe1 P11 2.339(3) . ?
Fe1 P14 2.353(3) . ?
Fe1 P12 2.367(3) . ?
Fe1 P13 2.377(3) . ?
Fe2 C23 2.093(13) . ?
Fe2 C24 2.094(10) . ?
Fe2 C22 2.100(11) . ?
Fe2 C25 2.101(12) . ?
Fe2 C21 2.115(12) . ?
Fe2 P24 2.338(3) . ?
Fe2 P22 2.342(3) . ?
Fe2 P25 2.343(3) . ?
Fe2 P21 2.384(3) . ?
Fe2 P23 2.388(3) . ?
Fe3 C33 2.080(12) . ?
Fe3 C31 2.081(13) . ?
Fe3 C34 2.082(13) . ?
Fe3 C32 2.086(14) . ?
Fe3 C35 2.117(11) . ?
Fe3 P33 2.344(3) . ?
Fe3 P31 2.359(3) . ?
Fe3 P35 2.363(4) . ?
Fe3 P32 2.363(3) . ?
Fe3 P34 2.375(4) . ?
Fe4 C41 2.076(12) . ?
Fe4 C45 2.092(13) . ?
Fe4 C43 2.094(13) . ?
Fe4 C44 2.098(12) . ?
Fe4 C42 2.102(14) . ?
Fe4 P44 2.356(3) . ?
Fe4 P42 2.358(3) . ?
Fe4 P43 2.365(4) . ?
Fe4 P41 2.366(3) . ?
Fe4 P45 2.396(3) . ?
Fe5 C55 2.064(13) . ?
Fe5 C53 2.072(11) . ?
Fe5 C51 2.085(11) . ?
Fe5 C52 2.094(11) . ?
Fe5 C54 2.100(12) . ?
Fe5 P51 2.347(3) . ?
Fe5 P53 2.348(3) . ?
Fe5 P54 2.359(3) . ?
Fe5 P52 2.374(3) . ?
Fe5 P55 2.390(3) . ?
Fe6 C61 2.072(10) . ?
Fe6 C62 2.076(12) . ?
Fe6 C63 2.095(12) . ?
Fe6 C64 2.097(11) . ?
Fe6 C65 2.098(11) . ?
Fe6 P64 2.334(3) . ?
Fe6 P65 2.345(3) . ?
Fe6 P62 2.351(3) . ?
Fe6 P61 2.353(3) . ?
Fe6 P63 2.386(3) . ?
Fe7 C74 2.085(12) . ?
Fe7 C73 2.096(11) . ?
Fe7 C71 2.101(12) . ?
Fe7 C75 2.111(11) . ?
Fe7 C72 2.111(13) . ?
Fe7 P74 2.331(3) . ?
Fe7 P72 2.366(3) . ?
Fe7 P75 2.367(3) . ?
Fe7 P71 2.380(3) . ?
Fe7 P73 2.382(3) . ?
Fe8 C82 2.079(12) . ?
Fe8 C81 2.086(11) . ?
Fe8 C83 2.091(12) . ?
Fe8 C85 2.100(11) . ?
Fe8 C84 2.102(12) . ?
Fe8 P83 2.343(3) . ?
Fe8 P84 2.346(3) . ?
Fe8 P82 2.364(3) . ?
Fe8 P85 2.366(3) . ?
Fe8 P81 2.377(3) . ?
Fe9 C94 2.079(11) . ?
Fe9 C93 2.082(10) . ?
Fe9 C95 2.097(10) . ?
Fe9 C92 2.108(12) . ?
Fe9 C91 2.110(11) . ?
Fe9 P95 2.336(3) . ?
Fe9 P93 2.342(3) . ?
Fe9 P94 2.350(3) . ?
Fe9 P91 2.367(3) . ?
Fe9 P92 2.374(3) . ?
Fe10 C105 2.079(12) . ?
Fe10 C104 2.084(12) . ?
Fe10 C101 2.093(11) . ?
Fe10 C103 2.102(11) . ?
Fe10 C102 2.103(10) . ?
Fe10 P105 2.339(4) . ?
Fe10 P101 2.350(3) . ?
Fe10 P104 2.356(3) . ?
Fe10 P102 2.367(3) . ?
Fe10 P103 2.375(3) . ?
Fe11 C111 2.078(14) . ?
Fe11 C115 2.095(14) . ?
Fe11 C114 2.103(13) . ?
Fe11 C112 2.104(13) . ?
Fe11 C113 2.108(13) . ?
Fe11 P115 2.337(4) . ?
Fe11 P114 2.365(3) . ?
Fe11 P113 2.371(3) . ?
Fe11 P111 2.372(3) . ?
Fe11 P112 2.377(4) . ?
P11 P15 2.099(4) . ?
P11 P12 2.105(4) . ?
P12 P13 2.108(4) . ?
P13 P14 2.107(4) . ?
P14 P15 2.099(4) . ?
P21 P25 2.101(4) . ?
P21 P22 2.107(4) . ?
P22 P23 2.110(4) . ?
P23 P24 2.107(4) . ?
P24 P25 2.112(4) . ?
P31 P35 2.099(5) . ?
P31 P32 2.099(4) . ?
P32 P33 2.112(4) . ?
P33 P34 2.104(4) . ?
P34 P35 2.127(4) . ?
P41 P45 2.107(4) . ?
P41 P42 2.117(4) . ?
P42 P43 2.098(4) . ?
P43 P44 2.102(4) . ?
P44 P45 2.118(4) . ?
P51 P55 2.102(4) . ?
P51 P52 2.111(4) . ?
P52 P53 2.107(4) . ?
P53 P54 2.108(4) . ?
P54 P55 2.099(4) . ?
P61 P65 2.102(4) . ?
P61 P62 2.107(4) . ?
P62 P63 2.098(4) . ?
P63 P64 2.096(4) . ?
P64 P65 2.102(4) . ?
P71 P75 2.109(4) . ?
P71 P72 2.121(4) . ?
P72 P73 2.104(5) . ?
P73 P74 2.107(4) . ?
P74 P75 2.100(4) . ?
P81 P82 2.098(4) . ?
P81 P85 2.115(4) . ?
P82 P83 2.104(4) . ?
P83 P84 2.096(4) . ?
P84 P85 2.107(5) . ?
P91 P95 2.111(4) . ?
P91 P92 2.117(4) . ?
P92 P93 2.110(4) . ?
P93 P94 2.106(4) . ?
P94 P95 2.100(4) . ?
P101 P105 2.097(4) . ?
P101 P102 2.101(4) . ?
P102 P103 2.126(4) . ?
P103 P104 2.101(4) . ?
P104 P105 2.104(4) . ?
P111 P115 2.103(4) . ?
P111 P112 2.112(5) . ?
P112 P113 2.115(4) . ?
P113 P114 2.107(5) . ?
P114 P115 2.115(4) . ?
C11 C12 1.427(18) . ?
C11 C15 1.454(16) . ?
C11 C16 1.487(16) . ?
C12 C13 1.443(16) . ?
C12 C17 1.500(17) . ?
C13 C14 1.447(17) . ?
C13 C18 1.505(16) . ?
C14 C15 1.422(16) . ?
C14 C19 1.478(16) . ?
C15 C20 1.474(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.440(19) . ?
C21 C25 1.450(16) . ?
C21 C26 1.510(19) . ?
C22 C23 1.408(19) . ?
C22 C27 1.501(18) . ?
C23 C24 1.45(2) . ?
C23 C28 1.51(2) . ?
C24 C25 1.439(19) . ?
C24 C29 1.478(17) . ?
C25 C30 1.481(19) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.40(2) . ?
C31 C35 1.46(2) . ?
C31 C36 1.55(2) . ?
C32 C33 1.42(2) . ?
C32 C37 1.49(2) . ?
C33 C34 1.412(18) . ?
C33 C38 1.48(2) . ?
C34 C35 1.40(2) . ?
C34 C39 1.50(2) . ?
C35 C40 1.485(18) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.43(2) . ?
C41 C45 1.439(19) . ?
C41 C46 1.517(17) . ?
C42 C43 1.43(2) . ?
C42 C47 1.51(2) . ?
C43 C44 1.45(2) . ?
C43 C48 1.45(2) . ?
C44 C45 1.440(19) . ?
C44 C49 1.505(19) . ?
C45 C50 1.49(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C55 1.414(17) . ?
C51 C52 1.441(16) . ?
C51 C56 1.514(15) . ?
C52 C53 1.418(17) . ?
C52 C57 1.505(18) . ?
C53 C54 1.413(18) . ?
C53 C58 1.498(16) . ?
C54 C55 1.441(15) . ?
C54 C59 1.495(18) . ?
C55 C60 1.500(16) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.388(19) . ?
C61 C65 1.444(16) . ?
C61 C66 1.509(16) . ?
C62 C63 1.435(17) . ?
C62 C67 1.494(18) . ?
C63 C64 1.42(2) . ?
C63 C68 1.49(2) . ?
C64 C65 1.474(17) . ?
C64 C69 1.531(15) . ?
C65 C70 1.499(18) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.422(19) . ?
C71 C75 1.44(2) . ?
C71 C76 1.534(18) . ?
C72 C73 1.42(2) . ?
C72 C77 1.47(2) . ?
C73 C74 1.43(2) . ?
C73 C78 1.492(18) . ?
C74 C75 1.407(17) . ?
C74 C79 1.51(2) . ?
C75 C80 1.51(2) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.42(2) . ?
C81 C85 1.43(2) . ?
C81 C89 1.49(2) . ?
C82 C83 1.443(18) . ?
C82 C88 1.52(2) . ?
C83 C84 1.45(2) . ?
C83 C87 1.481(19) . ?
C84 C85 1.45(2) . ?
C84 C86 1.49(2) . ?
C85 C90 1.47(2) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C95 1.419(19) . ?
C91 C92 1.454(17) . ?
C91 C96 1.491(19) . ?
C92 C93 1.424(19) . ?
C92 C97 1.502(19) . ?
C93 C94 1.416(17) . ?
C93 C98 1.512(16) . ?
C94 C95 1.436(18) . ?
C94 C99 1.485(18) . ?
C95 C100 1.488(17) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C105 1.439(18) . ?
C101 C102 1.470(16) . ?
C101 C106 1.490(16) . ?
C102 C103 1.442(17) . ?
C102 C107 1.457(17) . ?
C103 C104 1.427(18) . ?
C103 C108 1.479(16) . ?
C104 C105 1.417(17) . ?
C104 C109 1.535(18) . ?
C105 C110 1.519(18) . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C109 H10M 0.9800 . ?
C109 H10N 0.9800 . ?
C109 H10O 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C112 1.42(2) . ?
C111 C115 1.43(2) . ?
C111 C119 1.53(2) . ?
C112 C113 1.44(2) . ?
C112 C118 1.47(2) . ?
C113 C114 1.43(2) . ?
C113 C117 1.50(2) . ?
C114 C115 1.43(2) . ?
C114 C116 1.47(2) . ?
C115 C120 1.50(2) . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C119 H11O 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
N1N C13N 0.88(8) . ?
C13N C14N 1.53(2) . ?
C14N H14B 0.9800 . ?
C14N H14C 0.9800 . ?
C14N H14D 0.9800 . ?
N11 C11S 1.05(2) . ?
C11S C12S 1.54(2) . ?
C12S H12E 0.9800 . ?
C12S H12F 0.9800 . ?
C12S H12G 0.9800 . ?
C1S Cl2S 1.54(4) . ?
C1S Cl1S 1.79(4) . ?
C1S Cl3S 1.86(4) . ?
C1S H1SA 0.9641 . ?
C1S H1SB 0.9705 . ?
Cl2S Cl3S 0.82(3) . ?
C2S Cl22 1.68(2) . ?
C2S Cl21 1.70(2) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2SA Cl24 1.64(17) . ?
C2SA Cl23 1.71(2) . ?
C2SA H2S1 0.9900 . ?
C2SA H2S2 0.9900 . ?
C2SB Cl25 1.70(2) . ?
C2SB Cl26 1.71(2) . ?
C2SB H2S3 0.9900 . ?
C2SB H2S4 0.9900 . ?
N21 C21N 1.29(5) . ?
C21N C22N 1.26(6) . ?
C22N H22B 0.9800 . ?
C22N H22C 0.9800 . ?
C22N H22D 0.9800 . ?
N9S C91S 1.34(6) . ?
C91S C92S 1.56(2) . ?
C92S H92A 0.9800 . ?
C92S H92B 0.9800 . ?
C92S H92C 0.9800 . ?
N31N C31N 1.10(10) . ?
C31N C32N 1.62(17) . ?
C32N H32A 0.9646 . ?
C32N H32B 0.9950 . ?
C32N H32C 0.9147 . ?
N32N C33N 1.35(9) . ?
C33N C34N 1.55(2) . ?
C34N H34A 0.9800 . ?
C34N H34B 0.9800 . ?
C34N H34C 0.9800 . ?
N33N C35N 1.11(2) . ?
C35N C36N 1.54(2) . ?
C36N H36D 0.9800 . ?
C36N H36E 0.9800 . ?
C36N H36F 0.9800 . ?
C4S Cl41 1.48(8) . ?
C4S Cl42 1.74(8) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
N41S C41S 0.85(4) . ?
C41S C42S 1.52(2) . ?
C42S H42A 0.9800 . ?
C42S H42B 0.9800 . ?
C42S H42C 0.9800 . ?
N5 C51S 1.11(2) . ?
C51S C52S 1.56(2) . ?
C52S H52A 0.9800 . ?
C52S H52B 0.9800 . ?
C52S H52C 0.9800 . ?
C6S Cl63 1.54(6) . ?
C6S Cl62 1.60(4) . ?
C6S Cl64 1.62(2) . ?
C6S Cl61 1.82(3) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S H6SC 0.9900 . ?
C6S H6SD 0.9900 . ?
C7S Cl72 1.70(5) . ?
C7S Cl71 1.71(5) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
N73 C75S 1.08(9) . ?
C75S C76S 1.55(2) . ?
C76S H76D 0.9800 . ?
C76S H76E 0.9800 . ?
C76S H76F 0.9800 . ?
N71 C71S 0.90(7) . ?
C71S C72S 1.55(2) . ?
C72S H72A 0.9800 . ?
C72S H72B 0.9800 . ?
C72S H72C 0.9800 . ?
N72 C73S 1.10(2) . ?
C73S C74S 1.53(2) . ?
C74S H74A 0.9800 . ?
C74S H74B 0.9800 . ?
C74S H74C 0.9800 . ?
C81S Cl82 1.60(9) . ?
C81S Cl81 1.75(8) . ?
C81S H81A 0.9900 . ?
C81S H81B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14I Cr1 C15I 37.7(4) . . ?
C14I Cr1 C11I 63.0(4) . . ?
C15I Cr1 C11I 37.6(4) . . ?
C14I Cr1 C12I 63.4(4) . . ?
C15I Cr1 C12I 63.2(4) . . ?
C11I Cr1 C12I 37.8(4) . . ?
C14I Cr1 C13I 37.6(4) . . ?
C15I Cr1 C13I 63.0(4) . . ?
C11I Cr1 C13I 63.1(4) . . ?
C12I Cr1 C13I 38.1(4) . . ?
C14I Cr1 As1 89.2(3) . . ?
C15I Cr1 As1 107.5(3) . . ?
C11I Cr1 As1 145.0(3) . . ?
C12I Cr1 As1 146.2(3) . . ?
C13I Cr1 As1 108.1(3) . . ?
C14I Cr1 As5 108.2(3) . . ?
C15I Cr1 As5 145.9(3) . . ?
C11I Cr1 As5 145.6(3) . . ?
C12I Cr1 As5 107.9(3) . . ?
C13I Cr1 As5 89.4(3) . . ?
As1 Cr1 As5 60.21(6) . . ?
C14I Cr1 As4 146.9(3) . . ?
C15I Cr1 As4 146.2(3) . . ?
C11I Cr1 As4 108.7(3) . . ?
C12I Cr1 As4 90.1(3) . . ?
C13I Cr1 As4 109.3(3) . . ?
As1 Cr1 As4 106.14(8) . . ?
As5 Cr1 As4 59.10(6) . . ?
C14I Cr1 As2 108.9(3) . . ?
C15I Cr1 As2 89.8(3) . . ?
C11I Cr1 As2 107.6(3) . . ?
C12I Cr1 As2 145.3(3) . . ?
C13I Cr1 As2 146.5(3) . . ?
As1 Cr1 As2 59.62(5) . . ?
As5 Cr1 As2 106.62(8) . . ?
As4 Cr1 As2 104.20(7) . . ?
C14I Cr1 As3 146.6(3) . . ?
C15I Cr1 As3 109.0(3) . . ?
C11I Cr1 As3 90.5(3) . . ?
C12I Cr1 As3 108.5(3) . . ?
C13I Cr1 As3 146.6(3) . . ?
As1 Cr1 As3 105.22(7) . . ?
As5 Cr1 As3 105.08(8) . . ?
As4 Cr1 As3 57.87(6) . . ?
As2 Cr1 As3 57.82(6) . . ?
C14I Cr1 Cr2 145.4(3) . . ?
C15I Cr1 Cr2 146.7(3) . . ?
C11I Cr1 Cr2 147.9(3) . . ?
C12I Cr1 Cr2 147.1(3) . . ?
C13I Cr1 Cr2 145.9(3) . . ?
As1 Cr1 Cr2 56.23(6) . . ?
As5 Cr1 Cr2 56.45(6) . . ?
As4 Cr1 Cr2 56.99(6) . . ?
As2 Cr1 Cr2 56.96(6) . . ?
As3 Cr1 Cr2 57.44(6) . . ?
C15I C11I C12I 108.6(9) . . ?
C15I C11I Cr1 71.1(7) . . ?
C12I C11I Cr1 71.4(6) . . ?
C15I C11I H11P 125.7 . . ?
C12I C11I H11P 125.7 . . ?
Cr1 C11I H11P 125.7 . . ?
C11I C12I C13I 107.0(9) . . ?
C11I C12I Cr1 70.8(6) . . ?
C13I C12I Cr1 71.0(6) . . ?
C11I C12I H12D 126.4 . . ?
C13I C12I H12D 126.4 . . ?
Cr1 C12I H12D 126.4 . . ?
C14I C13I C12I 107.7(9) . . ?
C14I C13I Cr1 70.4(6) . . ?
C12I C13I Cr1 70.8(6) . . ?
C14I C13I H13A 126.1 . . ?
C12I C13I H13A 126.1 . . ?
Cr1 C13I H13A 126.1 . . ?
C15I C14I C13I 108.6(9) . . ?
C15I C14I Cr1 71.4(6) . . ?
C13I C14I Cr1 72.0(6) . . ?
C15I C14I H14A 125.7 . . ?
C13I C14I H14A 125.7 . . ?
Cr1 C14I H14A 125.7 . . ?
C11I C15I C14I 108.1(10) . . ?
C11I C15I Cr1 71.3(7) . . ?
C14I C15I Cr1 70.8(7) . . ?
C11I C15I H15A 125.9 . . ?
C14I C15I H15A 125.9 . . ?
Cr1 C15I H15A 125.9 . . ?
C25I Cr2 C24I 37.8(7) . . ?
C25I Cr2 C21I 37.3(8) . . ?
C24I Cr2 C21I 62.3(6) . . ?
C25I Cr2 C22I 61.7(7) . . ?
C24I Cr2 C22I 62.3(6) . . ?
C21I Cr2 C22I 35.8(7) . . ?
C25I Cr2 C23I 61.9(6) . . ?
C24I Cr2 C23I 35.8(7) . . ?
C21I Cr2 C23I 62.3(7) . . ?
C22I Cr2 C23I 39.1(8) . . ?
C25I Cr2 As1 127.8(7) . . ?
C24I Cr2 As1 155.5(4) . . ?
C21I Cr2 As1 95.6(4) . . ?
C22I Cr2 As1 93.8(5) . . ?
C23I Cr2 As1 126.3(6) . . ?
C25I Cr2 As5 95.3(5) . . ?
C24I Cr2 As5 127.9(5) . . ?
C21I Cr2 As5 95.2(4) . . ?
C22I Cr2 As5 125.0(7) . . ?
C23I Cr2 As5 155.9(5) . . ?
As1 Cr2 As5 60.30(5) . . ?
C25I Cr2 As2 156.2(4) . . ?
C24I Cr2 As2 124.7(5) . . ?
C21I Cr2 As2 128.5(5) . . ?
C22I Cr2 As2 97.0(6) . . ?
C23I Cr2 As2 95.1(5) . . ?
As1 Cr2 As2 59.60(6) . . ?
As5 Cr2 As2 106.43(7) . . ?
C25I Cr2 As4 95.7(5) . . ?
C24I Cr2 As4 96.4(4) . . ?
C21I Cr2 As4 127.3(5) . . ?
C22I Cr2 As4 156.5(5) . . ?
C23I Cr2 As4 126.7(6) . . ?
As1 Cr2 As4 106.04(7) . . ?
As5 Cr2 As4 58.99(5) . . ?
As2 Cr2 As4 103.73(8) . . ?
C25I Cr2 As3 126.6(7) . . ?
C24I Cr2 As3 95.3(5) . . ?
C21I Cr2 As3 156.7(4) . . ?
C22I Cr2 As3 129.7(7) . . ?
C23I Cr2 As3 96.0(5) . . ?
As1 Cr2 As3 104.87(8) . . ?
As5 Cr2 As3 104.59(7) . . ?
As2 Cr2 As3 57.51(6) . . ?
As4 Cr2 As3 57.53(6) . . ?
C25I Cr2 Cr1 147.1(4) . . ?
C24I Cr2 Cr1 148.0(4) . . ?
C21I Cr2 Cr1 146.5(4) . . ?
C22I Cr2 Cr1 146.7(5) . . ?
C23I Cr2 Cr1 147.6(5) . . ?
As1 Cr2 Cr1 56.43(6) . . ?
As5 Cr2 Cr1 56.48(6) . . ?
As2 Cr2 Cr1 56.72(6) . . ?
As4 Cr2 Cr1 56.67(6) . . ?
As3 Cr2 Cr1 56.82(6) . . ?
Cr2 As1 As2 61.00(6) . . ?
Cr2 As1 Cr1 67.34(6) . . ?
As2 As1 Cr1 60.74(5) . . ?
Cr2 As1 As5 60.07(5) . . ?
As2 As1 As5 107.33(6) . . ?
Cr1 As1 As5 60.02(6) . . ?
As3 As2 As1 108.05(6) . . ?
As3 As2 Cr1 61.38(5) . . ?
As1 As2 Cr1 59.65(5) . . ?
As3 As2 Cr2 61.76(6) . . ?
As1 As2 Cr2 59.40(5) . . ?
Cr1 As2 Cr2 66.32(6) . . ?
As2 As3 As4 108.85(6) . . ?
As2 As3 Cr1 60.79(5) . . ?
As4 As3 Cr1 60.74(6) . . ?
As2 As3 Cr2 60.73(6) . . ?
As4 As3 Cr2 60.73(6) . . ?
Cr1 As3 Cr2 65.74(6) . . ?
As3 As4 As5 108.63(6) . . ?
As3 As4 Cr1 61.39(6) . . ?
As5 As4 Cr1 60.06(6) . . ?
As3 As4 Cr2 61.73(6) . . ?
As5 As4 Cr2 59.90(5) . . ?
Cr1 As4 Cr2 66.33(6) . . ?
As4 As5 Cr2 61.10(5) . . ?
As4 As5 Cr1 60.84(6) . . ?
Cr2 As5 Cr1 67.07(6) . . ?
As4 As5 As1 107.14(6) . . ?
Cr2 As5 As1 59.63(5) . . ?
Cr1 As5 As1 59.77(5) . . ?
C22I C21I C25I 109.2(15) . . ?
C22I C21I Cr2 72.4(9) . . ?
C25I C21I Cr2 70.2(9) . . ?
C22I C21I H21A 125.4 . . ?
C25I C21I H21A 125.4 . . ?
Cr2 C21I H21A 125.4 . . ?
C21I C22I C23I 107.2(15) . . ?
C21I C22I Cr2 71.8(9) . . ?
C23I C22I Cr2 70.7(8) . . ?
C21I C22I H22A 126.3 . . ?
C23I C22I H22A 126.3 . . ?
Cr2 C22I H22A 126.3 . . ?
C24I C23I C22I 106.9(15) . . ?
C24I C23I Cr2 71.5(8) . . ?
C22I C23I Cr2 70.2(8) . . ?
C24I C23I H23A 126.5 . . ?
C22I C23I H23A 126.5 . . ?
Cr2 C23I H23A 126.5 . . ?
C23I C24I C25I 108.8(16) . . ?
C23I C24I Cr2 72.7(9) . . ?
C25I C24I Cr2 70.0(9) . . ?
C23I C24I H24A 125.6 . . ?
C25I C24I H24A 125.6 . . ?
Cr2 C24I H24A 125.6 . . ?
C21I C25I C24I 107.9(14) . . ?
C21I C25I Cr2 72.5(10) . . ?
C24I C25I Cr2 72.2(9) . . ?
C21I C25I H25A 125.9 . . ?
C24I C25I H25A 125.9 . . ?
Cr2 C25I H25A 125.9 . . ?
Cl1 Cu1 P82 116.72(12) . . ?
Cl1 Cu1 P73 116.23(13) . . ?
P82 Cu1 P73 104.48(12) . . ?
Cl1 Cu1 P55 116.86(13) . . ?
P82 Cu1 P55 97.31(11) . . ?
P73 Cu1 P55 102.57(11) . . ?
Cl2 Cu2 P95 120.90(13) . . ?
Cl2 Cu2 P84 117.24(13) . . ?
P95 Cu2 P84 96.68(12) . . ?
Cl2 Cu2 P43 119.69(14) . . ?
P95 Cu2 P43 97.41(11) . . ?
P84 Cu2 P43 100.27(12) . . ?
Cl3 Cu3 P93 118.54(12) . . ?
Cl3 Cu3 P101 118.49(13) . . ?
P93 Cu3 P101 97.60(11) . . ?
Cl3 Cu3 P32 119.44(14) . . ?
P93 Cu3 P32 97.81(12) . . ?
P101 Cu3 P32 100.66(12) . . ?
Cl4 Cu4 P21 117.95(15) . . ?
Cl4 Cu4 P111 117.70(15) . . ?
P21 Cu4 P111 100.51(12) . . ?
Cl4 Cu4 P104 118.12(14) . . ?
P21 Cu4 P104 98.17(12) . . ?
P111 Cu4 P104 100.85(12) . . ?
Cl5 Cu5 P114 118.64(13) . . ?
Cl5 Cu5 P75 117.54(12) . . ?
P114 Cu5 P75 100.69(12) . . ?
Cl5 Cu5 P63 119.04(13) . . ?
P114 Cu5 P63 98.78(12) . . ?
P75 Cu5 P63 98.23(12) . . ?
Cl6 Cu6 P22 114.93(12) . . ?
Cl6 Cu6 P105 119.50(13) . . ?
P22 Cu6 P105 98.31(11) . . ?
Cl6 Cu6 P31 117.19(13) . . ?
P22 Cu6 P31 101.38(12) . . ?
P105 Cu6 P31 102.40(12) . . ?
Cl7 Cu7 P33 118.08(12) . . ?
Cl7 Cu7 P44 116.97(14) . . ?
P33 Cu7 P44 99.43(12) . . ?
Cl7 Cu7 P94 121.78(13) . . ?
P33 Cu7 P94 97.83(12) . . ?
P44 Cu7 P94 98.40(12) . . ?
Cl8 Cu8 P42 119.60(14) . . ?
Cl8 Cu8 P51 117.38(13) . . ?
P42 Cu8 P51 97.19(11) . . ?
Cl8 Cu8 P83 120.64(13) . . ?
P42 Cu8 P83 99.45(12) . . ?
P51 Cu8 P83 97.87(12) . . ?
Cl9 Cu9 P64 117.42(12) . . ?
Cl9 Cu9 P54 118.28(13) . . ?
P64 Cu9 P54 95.65(11) . . ?
Cl9 Cu9 P74 121.51(13) . . ?
P64 Cu9 P74 98.74(12) . . ?
P54 Cu9 P74 100.47(12) . . ?
Cl10 Cu10 P25 115.91(13) . . ?
Cl10 Cu10 P62 118.50(13) . . ?
P25 Cu10 P62 96.70(12) . . ?
Cl10 Cu10 P115 122.29(15) . . ?
P25 Cu10 P115 99.99(12) . . ?
P62 Cu10 P115 98.83(12) . . ?
Cl11 Cu11 P24 119.92(13) . . ?
Cl11 Cu11 P61 118.15(12) . . ?
P24 Cu11 P61 96.65(12) . . ?
Cl11 Cu11 P11 121.30(14) . . ?
P24 Cu11 P11 97.43(11) . . ?
P61 Cu11 P11 98.22(11) . . ?
Cl12 Cu12 P53 118.38(13) . . ?
Cl12 Cu12 P15 121.03(13) . . ?
P53 Cu12 P15 97.36(11) . . ?
Cl12 Cu12 P65 119.69(12) . . ?
P53 Cu12 P65 97.32(12) . . ?
P15 Cu12 P65 97.99(12) . . ?
Cl13 Cu13 P14 119.54(14) . . ?
Cl13 Cu13 P52 117.95(15) . . ?
P14 Cu13 P52 98.04(12) . . ?
Cl13 Cu13 P41 118.17(15) . . ?
P14 Cu13 P41 100.10(12) . . ?
P52 Cu13 P41 98.99(12) . . ?
P12 Cu14 P23 101.1(4) . . ?
P12 Cu14 P35 105.5(4) . . ?
P23 Cu14 P35 104.3(4) . . ?
P12 Cu14 Cl14 125.2(5) . . ?
P23 Cu14 Cl14 115.5(4) . . ?
P35 Cu14 Cl14 103.3(4) . . ?
Cl16 C1V Cl14 109.5(15) . . ?
Cl16 C1V H1VA 109.8 . . ?
Cl14 C1V H1VA 109.8 . . ?
Cl16 C1V H1VB 109.8 . . ?
Cl14 C1V H1VB 109.8 . . ?
H1VA C1V H1VB 108.2 . . ?
C1V Cl14 Cu14 170.9(11) . . ?
P13 Cu15 Cl15 128.2(11) . . ?
P13 Cu15 P34 104.8(6) . . ?
Cl15 Cu15 P34 111.4(10) . . ?
P13 Cu15 P45 102.6(5) . . ?
Cl15 Cu15 P45 105.1(11) . . ?
P34 Cu15 P45 101.3(5) . . ?
Cl1V Cl15 C2V 66(4) . . ?
Cl1V C2V Cl2V 114.2(14) . . ?
Cl1V C2V Cl15 18.6(12) . . ?
Cl2V C2V Cl15 100.4(17) . . ?
Cl1V C2V H2VA 110.0 . . ?
Cl2V C2V H2VA 109.3 . . ?
Cl15 C2V H2VA 105.6 . . ?
Cl1V C2V H2VB 109.3 . . ?
Cl2V C2V H2VB 108.4 . . ?
Cl15 C2V H2VB 127.2 . . ?
H2VA C2V H2VB 105.1 . . ?
Cl15 Cl1V C2V 96(5) . . ?
C13 Fe1 C12 40.6(5) . . ?
C13 Fe1 C14 40.7(5) . . ?
C12 Fe1 C14 68.1(4) . . ?
C13 Fe1 C11 67.6(5) . . ?
C12 Fe1 C11 39.9(5) . . ?
C14 Fe1 C11 67.5(4) . . ?
C13 Fe1 C15 67.4(5) . . ?
C12 Fe1 C15 67.5(5) . . ?
C14 Fe1 C15 39.5(5) . . ?
C11 Fe1 C15 40.3(5) . . ?
C13 Fe1 P15 132.4(3) . . ?
C12 Fe1 P15 100.1(3) . . ?
C14 Fe1 P15 167.0(3) . . ?
C11 Fe1 P15 100.1(3) . . ?
C15 Fe1 P15 132.1(3) . . ?
C13 Fe1 P11 166.2(3) . . ?
C12 Fe1 P11 131.9(3) . . ?
C14 Fe1 P11 130.2(4) . . ?
C11 Fe1 P11 99.9(3) . . ?
C15 Fe1 P11 99.4(4) . . ?
P15 Fe1 P11 53.45(10) . . ?
C13 Fe1 P14 100.8(3) . . ?
C12 Fe1 P14 101.5(3) . . ?
C14 Fe1 P14 132.5(3) . . ?
C11 Fe1 P14 133.4(3) . . ?
C15 Fe1 P14 167.7(4) . . ?
P15 Fe1 P14 53.27(10) . . ?
P11 Fe1 P14 92.13(12) . . ?
C13 Fe1 P12 130.3(3) . . ?
C12 Fe1 P12 164.9(3) . . ?
C14 Fe1 P12 97.7(3) . . ?
C11 Fe1 P12 130.8(4) . . ?
C15 Fe1 P12 98.3(4) . . ?
P15 Fe1 P12 93.36(12) . . ?
P11 Fe1 P12 53.14(10) . . ?
P14 Fe1 P12 91.99(12) . . ?
C13 Fe1 P13 99.3(3) . . ?
C12 Fe1 P13 132.3(3) . . ?
C14 Fe1 P13 98.7(3) . . ?
C11 Fe1 P13 165.5(3) . . ?
C15 Fe1 P13 130.1(3) . . ?
P15 Fe1 P13 93.34(11) . . ?
P11 Fe1 P13 92.42(12) . . ?
P14 Fe1 P13 52.91(10) . . ?
P12 Fe1 P13 52.76(10) . . ?
C23 Fe2 C24 40.5(5) . . ?
C23 Fe2 C22 39.2(5) . . ?
C24 Fe2 C22 66.9(5) . . ?
C23 Fe2 C25 67.8(6) . . ?
C24 Fe2 C25 40.1(5) . . ?
C22 Fe2 C25 67.4(5) . . ?
C23 Fe2 C21 66.9(5) . . ?
C24 Fe2 C21 67.1(5) . . ?
C22 Fe2 C21 39.9(5) . . ?
C25 Fe2 C21 40.2(4) . . ?
C23 Fe2 P24 98.2(4) . . ?
C24 Fe2 P24 129.7(4) . . ?
C22 Fe2 P24 100.0(4) . . ?
C25 Fe2 P24 165.7(4) . . ?
C21 Fe2 P24 132.7(3) . . ?
C23 Fe2 P22 132.9(4) . . ?
C24 Fe2 P22 100.5(4) . . ?
C22 Fe2 P22 166.5(3) . . ?
C25 Fe2 P22 100.0(3) . . ?
C21 Fe2 P22 132.0(3) . . ?
P24 Fe2 P22 91.84(11) . . ?
C23 Fe2 P25 130.5(4) . . ?
C24 Fe2 P25 166.7(4) . . ?
C22 Fe2 P25 100.2(4) . . ?
C25 Fe2 P25 133.1(4) . . ?
C21 Fe2 P25 101.0(3) . . ?
P24 Fe2 P25 53.65(11) . . ?
P22 Fe2 P25 91.95(11) . . ?
C23 Fe2 P21 167.2(4) . . ?
C24 Fe2 P21 133.1(4) . . ?
C22 Fe2 P21 132.0(4) . . ?
C25 Fe2 P21 100.9(4) . . ?
C21 Fe2 P21 100.6(4) . . ?
P24 Fe2 P21 92.71(11) . . ?
P22 Fe2 P21 52.93(10) . . ?
P25 Fe2 P21 52.77(10) . . ?
C23 Fe2 P23 98.9(4) . . ?
C24 Fe2 P23 98.1(4) . . ?
C22 Fe2 P23 131.1(4) . . ?
C25 Fe2 P23 129.9(4) . . ?
C21 Fe2 P23 164.5(3) . . ?
P24 Fe2 P23 52.94(10) . . ?
P22 Fe2 P23 52.97(11) . . ?
P25 Fe2 P23 93.14(11) . . ?
P21 Fe2 P23 93.04(11) . . ?
C33 Fe3 C31 66.2(6) . . ?
C33 Fe3 C34 39.7(5) . . ?
C31 Fe3 C34 66.5(7) . . ?
C33 Fe3 C32 39.9(6) . . ?
C31 Fe3 C32 39.3(5) . . ?
C34 Fe3 C32 67.0(6) . . ?
C33 Fe3 C35 66.2(5) . . ?
C31 Fe3 C35 40.7(6) . . ?
C34 Fe3 C35 38.9(6) . . ?
C32 Fe3 C35 67.3(5) . . ?
C33 Fe3 P33 100.8(4) . . ?
C31 Fe3 P33 130.9(4) . . ?
C34 Fe3 P33 132.8(4) . . ?
C32 Fe3 P33 99.7(4) . . ?
C35 Fe3 P33 166.1(4) . . ?
C33 Fe3 P31 133.1(4) . . ?
C31 Fe3 P31 132.9(4) . . ?
C34 Fe3 P31 101.7(4) . . ?
C32 Fe3 P31 167.7(4) . . ?
C35 Fe3 P31 101.0(4) . . ?
P33 Fe3 P31 91.63(11) . . ?
C33 Fe3 P35 164.8(4) . . ?
C31 Fe3 P35 99.6(5) . . ?
C34 Fe3 P35 131.4(4) . . ?
C32 Fe3 P35 130.7(5) . . ?
C35 Fe3 P35 99.8(4) . . ?
P33 Fe3 P35 92.46(12) . . ?
P31 Fe3 P35 52.77(12) . . ?
C33 Fe3 P32 100.7(4) . . ?
C31 Fe3 P32 166.3(5) . . ?
C34 Fe3 P32 100.9(5) . . ?
C32 Fe3 P32 132.0(4) . . ?
C35 Fe3 P32 131.6(4) . . ?
P33 Fe3 P32 53.31(11) . . ?
P31 Fe3 P32 52.79(10) . . ?
P35 Fe3 P32 93.03(12) . . ?
C33 Fe3 P34 131.1(4) . . ?
C31 Fe3 P34 98.7(5) . . ?
C34 Fe3 P34 164.4(4) . . ?
C32 Fe3 P34 98.5(5) . . ?
C35 Fe3 P34 131.4(5) . . ?
P33 Fe3 P34 52.96(11) . . ?
P31 Fe3 P34 92.12(13) . . ?
P35 Fe3 P34 53.34(11) . . ?
P32 Fe3 P34 93.23(12) . . ?
C41 Fe4 C45 40.4(5) . . ?
C41 Fe4 C43 67.8(5) . . ?
C45 Fe4 C43 68.4(5) . . ?
C41 Fe4 C44 67.2(5) . . ?
C45 Fe4 C44 40.2(5) . . ?
C43 Fe4 C44 40.5(6) . . ?
C41 Fe4 C42 40.1(6) . . ?
C45 Fe4 C42 67.6(6) . . ?
C43 Fe4 C42 39.9(6) . . ?
C44 Fe4 C42 66.9(6) . . ?
C41 Fe4 P44 100.0(4) . . ?
C45 Fe4 P44 100.6(4) . . ?
C43 Fe4 P44 167.4(4) . . ?
C44 Fe4 P44 133.3(5) . . ?
C42 Fe4 P44 131.4(4) . . ?
C41 Fe4 P42 166.2(4) . . ?
C45 Fe4 P42 130.7(4) . . ?
C43 Fe4 P42 99.7(4) . . ?
C44 Fe4 P42 99.5(4) . . ?
C42 Fe4 P42 132.4(5) . . ?
P44 Fe4 P42 92.01(12) . . ?
C41 Fe4 P43 131.3(4) . . ?
C45 Fe4 P43 99.4(4) . . ?
C43 Fe4 P43 132.8(4) . . ?
C44 Fe4 P43 100.7(4) . . ?
C42 Fe4 P43 166.4(4) . . ?
P44 Fe4 P43 52.88(11) . . ?
P42 Fe4 P43 52.74(11) . . ?
C41 Fe4 P41 132.5(4) . . ?
C45 Fe4 P41 167.2(4) . . ?
C43 Fe4 P41 99.4(4) . . ?
C44 Fe4 P41 131.6(4) . . ?
C42 Fe4 P41 100.7(4) . . ?
P44 Fe4 P41 91.08(12) . . ?
P42 Fe4 P41 53.24(11) . . ?
P43 Fe4 P41 91.78(12) . . ?
C41 Fe4 P45 99.7(4) . . ?
C45 Fe4 P45 132.2(4) . . ?
C43 Fe4 P45 130.0(4) . . ?
C44 Fe4 P45 165.4(4) . . ?
C42 Fe4 P45 99.1(4) . . ?
P44 Fe4 P45 52.91(11) . . ?
P42 Fe4 P45 92.99(12) . . ?
P43 Fe4 P45 92.76(12) . . ?
P41 Fe4 P45 52.51(10) . . ?
C55 Fe5 C53 67.3(4) . . ?
C55 Fe5 C51 39.8(5) . . ?
C53 Fe5 C51 67.3(4) . . ?
C55 Fe5 C52 67.3(5) . . ?
C53 Fe5 C52 39.8(5) . . ?
C51 Fe5 C52 40.3(4) . . ?
C55 Fe5 C54 40.5(4) . . ?
C53 Fe5 C54 39.6(5) . . ?
C51 Fe5 C54 67.3(4) . . ?
C52 Fe5 C54 66.9(5) . . ?
C55 Fe5 P51 100.6(3) . . ?
C53 Fe5 P51 167.0(3) . . ?
C51 Fe5 P51 100.6(3) . . ?
C52 Fe5 P51 132.6(3) . . ?
C54 Fe5 P51 132.7(3) . . ?
C55 Fe5 P53 131.7(3) . . ?
C53 Fe5 P53 99.2(3) . . ?
C51 Fe5 P53 165.6(3) . . ?
C52 Fe5 P53 130.8(3) . . ?
C54 Fe5 P53 99.3(3) . . ?
P51 Fe5 P53 92.45(11) . . ?
C55 Fe5 P54 165.7(3) . . ?
C53 Fe5 P54 99.4(3) . . ?
C51 Fe5 P54 131.4(4) . . ?
C52 Fe5 P54 99.2(4) . . ?
C54 Fe5 P54 131.0(3) . . ?
P51 Fe5 P54 92.19(12) . . ?
P53 Fe5 P54 53.21(11) . . ?
C55 Fe5 P52 100.3(3) . . ?
C53 Fe5 P52 131.4(4) . . ?
C51 Fe5 P52 132.2(3) . . ?
C52 Fe5 P52 166.3(4) . . ?
C54 Fe5 P52 100.1(3) . . ?
P51 Fe5 P52 53.12(10) . . ?
P53 Fe5 P52 52.99(10) . . ?
P54 Fe5 P52 92.52(11) . . ?
C55 Fe5 P55 132.5(3) . . ?
C53 Fe5 P55 132.0(4) . . ?
C51 Fe5 P55 100.8(3) . . ?
C52 Fe5 P55 100.7(4) . . ?
C54 Fe5 P55 166.9(3) . . ?
P51 Fe5 P55 52.69(10) . . ?
P53 Fe5 P55 91.91(11) . . ?
P54 Fe5 P55 52.47(10) . . ?
P52 Fe5 P55 91.99(11) . . ?
C61 Fe6 C62 39.1(5) . . ?
C61 Fe6 C63 66.9(5) . . ?
C62 Fe6 C63 40.2(5) . . ?
C61 Fe6 C64 67.6(4) . . ?
C62 Fe6 C64 67.2(5) . . ?
C63 Fe6 C64 39.6(5) . . ?
C61 Fe6 C65 40.5(4) . . ?
C62 Fe6 C65 67.5(5) . . ?
C63 Fe6 C65 67.9(5) . . ?
C64 Fe6 C65 41.1(5) . . ?
C61 Fe6 P64 99.9(3) . . ?
C62 Fe6 P64 101.1(3) . . ?
C63 Fe6 P64 133.5(4) . . ?
C64 Fe6 P64 167.1(3) . . ?
C65 Fe6 P64 130.5(3) . . ?
C61 Fe6 P65 130.9(4) . . ?
C62 Fe6 P65 100.2(4) . . ?
C63 Fe6 P65 100.5(4) . . ?
C64 Fe6 P65 131.9(4) . . ?
C65 Fe6 P65 167.1(4) . . ?
P64 Fe6 P65 53.40(11) . . ?
C61 Fe6 P62 132.5(4) . . ?
C62 Fe6 P62 165.3(3) . . ?
C63 Fe6 P62 130.6(4) . . ?
C64 Fe6 P62 99.0(3) . . ?
C65 Fe6 P62 99.1(3) . . ?
P64 Fe6 P62 92.13(11) . . ?
P65 Fe6 P62 92.75(11) . . ?
C61 Fe6 P61 165.6(4) . . ?
C62 Fe6 P61 131.4(4) . . ?
C63 Fe6 P61 99.3(4) . . ?
C64 Fe6 P61 99.3(3) . . ?
C65 Fe6 P61 132.0(3) . . ?
P64 Fe6 P61 92.65(11) . . ?
P65 Fe6 P61 53.17(10) . . ?
P62 Fe6 P61 53.23(11) . . ?
C61 Fe6 P63 100.9(4) . . ?
C62 Fe6 P63 132.7(3) . . ?
C63 Fe6 P63 166.1(4) . . ?
C64 Fe6 P63 131.0(4) . . ?
C65 Fe6 P63 98.6(3) . . ?
P64 Fe6 P63 52.71(10) . . ?
P65 Fe6 P63 92.55(11) . . ?
P62 Fe6 P63 52.59(10) . . ?
P61 Fe6 P63 92.29(11) . . ?
C74 Fe7 C73 39.9(5) . . ?
C74 Fe7 C71 66.6(5) . . ?
C73 Fe7 C71 66.1(5) . . ?
C74 Fe7 C75 39.2(5) . . ?
C73 Fe7 C75 66.1(5) . . ?
C71 Fe7 C75 39.9(6) . . ?
C74 Fe7 C72 66.9(6) . . ?
C73 Fe7 C72 39.5(5) . . ?
C71 Fe7 C72 39.5(5) . . ?
C75 Fe7 C72 66.6(6) . . ?
C74 Fe7 P74 101.1(4) . . ?
C73 Fe7 P74 133.1(4) . . ?
C71 Fe7 P74 132.4(4) . . ?
C75 Fe7 P74 101.1(4) . . ?
C72 Fe7 P74 167.0(4) . . ?
C74 Fe7 P72 131.7(4) . . ?
C73 Fe7 P72 99.2(4) . . ?
C71 Fe7 P72 129.8(4) . . ?
C75 Fe7 P72 164.1(4) . . ?
C72 Fe7 P72 98.3(4) . . ?
P74 Fe7 P72 93.56(12) . . ?
C74 Fe7 P75 133.3(4) . . ?
C73 Fe7 P75 166.3(4) . . ?
C71 Fe7 P75 100.7(3) . . ?
C75 Fe7 P75 101.8(4) . . ?
C72 Fe7 P75 131.2(4) . . ?
P74 Fe7 P75 53.11(11) . . ?
P72 Fe7 P75 91.92(11) . . ?
C74 Fe7 P71 163.8(4) . . ?
C73 Fe7 P71 129.8(4) . . ?
C71 Fe7 P71 98.4(4) . . ?
C75 Fe7 P71 131.1(4) . . ?
C72 Fe7 P71 97.8(4) . . ?
P74 Fe7 P71 93.47(12) . . ?
P72 Fe7 P71 53.09(11) . . ?
P75 Fe7 P71 52.77(11) . . ?
C74 Fe7 P73 102.7(4) . . ?
C73 Fe7 P73 102.2(4) . . ?
C71 Fe7 P73 167.9(3) . . ?
C75 Fe7 P73 134.0(4) . . ?
C72 Fe7 P73 132.4(4) . . ?
P74 Fe7 P73 53.10(10) . . ?
P72 Fe7 P73 52.62(11) . . ?
P75 Fe7 P73 90.83(11) . . ?
P71 Fe7 P73 91.57(12) . . ?
C82 Fe8 C81 39.8(5) . . ?
C82 Fe8 C83 40.5(5) . . ?
C81 Fe8 C83 68.0(5) . . ?
C82 Fe8 C85 66.6(5) . . ?
C81 Fe8 C85 39.9(6) . . ?
C83 Fe8 C85 67.6(5) . . ?
C82 Fe8 C84 67.5(5) . . ?
C81 Fe8 C84 68.0(5) . . ?
C83 Fe8 C84 40.4(5) . . ?
C85 Fe8 C84 40.3(6) . . ?
C82 Fe8 P83 102.5(4) . . ?
C81 Fe8 P83 133.9(4) . . ?
C83 Fe8 P83 100.8(4) . . ?
C85 Fe8 P83 167.9(4) . . ?
C84 Fe8 P83 131.9(4) . . ?
C82 Fe8 P84 135.6(4) . . ?
C81 Fe8 P84 167.9(4) . . ?
C83 Fe8 P84 102.1(3) . . ?
C85 Fe8 P84 130.7(4) . . ?
C84 Fe8 P84 100.0(4) . . ?
P83 Fe8 P84 53.12(10) . . ?
C82 Fe8 P82 101.1(4) . . ?
C81 Fe8 P82 100.5(4) . . ?
C83 Fe8 P82 132.7(4) . . ?
C85 Fe8 P82 132.1(4) . . ?
C84 Fe8 P82 167.8(4) . . ?
P83 Fe8 P82 53.12(10) . . ?
P84 Fe8 P82 91.36(11) . . ?
C82 Fe8 P85 163.3(4) . . ?
C81 Fe8 P85 127.9(4) . . ?
C83 Fe8 P85 132.2(3) . . ?
C85 Fe8 P85 97.0(4) . . ?
C84 Fe8 P85 98.4(4) . . ?
P83 Fe8 P85 93.55(11) . . ?
P84 Fe8 P85 53.12(11) . . ?
P82 Fe8 P85 92.00(11) . . ?
C82 Fe8 P81 129.4(4) . . ?
C81 Fe8 P81 97.2(4) . . ?
C83 Fe8 P81 164.4(4) . . ?
C85 Fe8 P81 98.1(4) . . ?
C84 Fe8 P81 130.7(5) . . ?
P83 Fe8 P81 92.98(12) . . ?
P84 Fe8 P81 91.84(11) . . ?
P82 Fe8 P81 52.53(11) . . ?
P85 Fe8 P81 52.95(11) . . ?
C94 Fe9 C93 39.8(5) . . ?
C94 Fe9 C95 40.2(5) . . ?
C93 Fe9 C95 67.1(4) . . ?
C94 Fe9 C92 66.9(5) . . ?
C93 Fe9 C92 39.7(5) . . ?
C95 Fe9 C92 67.1(4) . . ?
C94 Fe9 C91 66.9(5) . . ?
C93 Fe9 C91 67.0(5) . . ?
C95 Fe9 C91 39.4(5) . . ?
C92 Fe9 C91 40.3(5) . . ?
C94 Fe9 P95 101.1(4) . . ?
C93 Fe9 P95 133.9(4) . . ?
C95 Fe9 P95 99.2(3) . . ?
C92 Fe9 P95 166.0(3) . . ?
C91 Fe9 P95 129.5(4) . . ?
C94 Fe9 P93 131.5(3) . . ?
C93 Fe9 P93 100.7(3) . . ?
C95 Fe9 P93 167.4(3) . . ?
C92 Fe9 P93 101.5(3) . . ?
C91 Fe9 P93 133.9(4) . . ?
P95 Fe9 P93 91.87(11) . . ?
C94 Fe9 P94 99.3(4) . . ?
C93 Fe9 P94 101.0(4) . . ?
C95 Fe9 P94 130.4(4) . . ?
C92 Fe9 P94 133.4(3) . . ?
C91 Fe9 P94 166.0(4) . . ?
P95 Fe9 P94 53.26(10) . . ?
P93 Fe9 P94 53.33(11) . . ?
C94 Fe9 P91 132.5(3) . . ?
C93 Fe9 P91 164.3(4) . . ?
C95 Fe9 P91 99.1(3) . . ?
C92 Fe9 P91 129.1(4) . . ?
C91 Fe9 P91 97.6(3) . . ?
P95 Fe9 P91 53.33(11) . . ?
P93 Fe9 P91 92.35(11) . . ?
P94 Fe9 P91 93.78(11) . . ?
C94 Fe9 P92 164.9(4) . . ?
C93 Fe9 P92 130.2(4) . . ?
C95 Fe9 P92 131.6(4) . . ?
C92 Fe9 P92 98.6(4) . . ?
C91 Fe9 P92 99.6(4) . . ?
P95 Fe9 P92 92.63(11) . . ?
P93 Fe9 P92 53.14(11) . . ?
P94 Fe9 P92 93.83(11) . . ?
P91 Fe9 P92 53.06(10) . . ?
C105 Fe10 C104 39.8(5) . . ?
C105 Fe10 C101 40.4(5) . . ?
C104 Fe10 C101 67.3(5) . . ?
C105 Fe10 C103 67.4(5) . . ?
C104 Fe10 C103 39.9(5) . . ?
C101 Fe10 C103 67.9(4) . . ?
C105 Fe10 C102 68.1(5) . . ?
C104 Fe10 C102 67.3(5) . . ?
C101 Fe10 C102 41.0(4) . . ?
C103 Fe10 C102 40.1(5) . . ?
C105 Fe10 P105 133.3(4) . . ?
C104 Fe10 P105 167.5(3) . . ?
C101 Fe10 P105 101.2(4) . . ?
C103 Fe10 P105 132.4(4) . . ?
C102 Fe10 P105 100.8(4) . . ?
C105 Fe10 P101 166.7(4) . . ?
C104 Fe10 P101 130.9(3) . . ?
C101 Fe10 P101 133.3(3) . . ?
C103 Fe10 P101 99.6(4) . . ?
C102 Fe10 P101 100.2(3) . . ?
P105 Fe10 P101 53.14(10) . . ?
C105 Fe10 P104 101.1(4) . . ?
C104 Fe10 P104 132.0(4) . . ?
C101 Fe10 P104 101.7(3) . . ?
C103 Fe10 P104 168.2(3) . . ?
C102 Fe10 P104 134.4(3) . . ?
P105 Fe10 P104 53.23(11) . . ?
P101 Fe10 P104 91.59(12) . . ?
C105 Fe10 P102 129.4(4) . . ?
C104 Fe10 P102 97.5(3) . . ?
C101 Fe10 P102 164.0(4) . . ?
C103 Fe10 P102 97.4(3) . . ?
C102 Fe10 P102 129.8(3) . . ?
P105 Fe10 P102 93.39(12) . . ?
P101 Fe10 P102 52.90(11) . . ?
P104 Fe10 P102 92.18(11) . . ?
C105 Fe10 P103 98.5(4) . . ?
C104 Fe10 P103 98.2(3) . . ?
C101 Fe10 P103 131.2(3) . . ?
C103 Fe10 P103 129.6(4) . . ?
C102 Fe10 P103 165.0(4) . . ?
P105 Fe10 P103 93.30(12) . . ?
P101 Fe10 P103 92.21(11) . . ?
P104 Fe10 P103 52.72(11) . . ?
P102 Fe10 P103 53.27(11) . . ?
C111 Fe11 C115 40.2(6) . . ?
C111 Fe11 C114 67.2(6) . . ?
C115 Fe11 C114 39.8(6) . . ?
C111 Fe11 C112 39.7(6) . . ?
C115 Fe11 C112 67.1(6) . . ?
C114 Fe11 C112 67.3(6) . . ?
C111 Fe11 C113 66.6(5) . . ?
C115 Fe11 C113 66.6(6) . . ?
C114 Fe11 C113 39.8(6) . . ?
C112 Fe11 C113 39.9(5) . . ?
C111 Fe11 P115 131.3(5) . . ?
C115 Fe11 P115 166.6(5) . . ?
C114 Fe11 P115 132.7(4) . . ?
C112 Fe11 P115 100.2(4) . . ?
C113 Fe11 P115 101.1(5) . . ?
C111 Fe11 P114 100.2(4) . . ?
C115 Fe11 P114 131.1(4) . . ?
C114 Fe11 P114 167.2(4) . . ?
C112 Fe11 P114 101.6(4) . . ?
C113 Fe11 P114 134.2(5) . . ?
P115 Fe11 P114 53.45(11) . . ?
C111 Fe11 P113 99.5(4) . . ?
C115 Fe11 P113 98.3(4) . . ?
C114 Fe11 P113 129.5(4) . . ?
C112 Fe11 P113 132.1(4) . . ?
C113 Fe11 P113 164.3(4) . . ?
P115 Fe11 P113 93.55(13) . . ?
P114 Fe11 P113 52.83(12) . . ?
C111 Fe11 P111 167.1(4) . . ?
C115 Fe11 P111 132.4(4) . . ?
C114 Fe11 P111 100.8(4) . . ?
C112 Fe11 P111 132.5(4) . . ?
C113 Fe11 P111 101.3(4) . . ?
P115 Fe11 P111 53.03(11) . . ?
P114 Fe11 P111 91.44(12) . . ?
P113 Fe11 P111 91.91(12) . . ?
C111 Fe11 P112 131.4(5) . . ?
C115 Fe11 P112 98.9(5) . . ?
C114 Fe11 P112 98.4(4) . . ?
C112 Fe11 P112 164.8(4) . . ?
C113 Fe11 P112 130.6(4) . . ?
P115 Fe11 P112 93.34(13) . . ?
P114 Fe11 P112 91.93(13) . . ?
P113 Fe11 P112 52.90(12) . . ?
P111 Fe11 P112 52.82(12) . . ?
P15 P11 P12 108.71(16) . . ?
P15 P11 Cu11 124.14(15) . . ?
P12 P11 Cu11 126.86(16) . . ?
P15 P11 Fe1 63.04(12) . . ?
P12 P11 Fe1 64.12(12) . . ?
Cu11 P11 Fe1 144.55(14) . . ?
P11 P12 P13 107.80(16) . . ?
P11 P12 Cu14 125.1(3) . . ?
P13 P12 Cu14 125.0(3) . . ?
P11 P12 Fe1 62.74(12) . . ?
P13 P12 Fe1 63.85(12) . . ?
Cu14 P12 Fe1 152.4(3) . . ?
P14 P13 P12 107.31(16) . . ?
P14 P13 Cu15 125.6(4) . . ?
P12 P13 Cu15 125.5(4) . . ?
P14 P13 Fe1 62.96(11) . . ?
P12 P13 Fe1 63.39(11) . . ?
Cu15 P13 Fe1 150.7(4) . . ?
P15 P14 P13 108.97(16) . . ?
P15 P14 Cu13 124.97(15) . . ?
P13 P14 Cu13 125.61(15) . . ?
P15 P14 Fe1 62.79(11) . . ?
P13 P14 Fe1 64.13(11) . . ?
Cu13 P14 Fe1 146.29(16) . . ?
P14 P15 P11 107.17(16) . . ?
P14 P15 Cu12 126.21(15) . . ?
P11 P15 Cu12 126.03(15) . . ?
P14 P15 Fe1 63.94(11) . . ?
P11 P15 Fe1 63.52(11) . . ?
Cu12 P15 Fe1 144.99(14) . . ?
P25 P21 P22 106.39(18) . . ?
P25 P21 Cu4 126.25(16) . . ?
P22 P21 Cu4 127.03(16) . . ?
P25 P21 Fe2 62.61(12) . . ?
P22 P21 Fe2 62.52(12) . . ?
Cu4 P21 Fe2 145.36(14) . . ?
P21 P22 P23 110.42(16) . . ?
P21 P22 Cu6 124.44(17) . . ?
P23 P22 Cu6 124.23(16) . . ?
P21 P22 Fe2 64.55(12) . . ?
P23 P22 Fe2 64.64(12) . . ?
Cu6 P22 Fe2 147.42(14) . . ?
P24 P23 P22 105.74(17) . . ?
P24 P23 Cu14 126.7(3) . . ?
P22 P23 Cu14 126.4(3) . . ?
P24 P23 Fe2 62.30(11) . . ?
P22 P23 Fe2 62.40(11) . . ?
Cu14 P23 Fe2 149.9(3) . . ?
P23 P24 P25 109.04(18) . . ?
P23 P24 Cu11 123.22(17) . . ?
P25 P24 Cu11 126.40(15) . . ?
P23 P24 Fe2 64.76(11) . . ?
P25 P24 Fe2 63.30(12) . . ?
Cu11 P24 Fe2 149.38(14) . . ?
P21 P25 P24 108.40(16) . . ?
P21 P25 Cu10 124.12(17) . . ?
P24 P25 Cu10 126.33(16) . . ?
P21 P25 Fe2 64.62(12) . . ?
P24 P25 Fe2 63.05(12) . . ?
Cu10 P25 Fe2 148.53(14) . . ?
P35 P31 P32 109.54(17) . . ?
P35 P31 Cu6 126.96(15) . . ?
P32 P31 Cu6 122.75(17) . . ?
P35 P31 Fe3 63.71(13) . . ?
P32 P31 Fe3 63.70(12) . . ?
Cu6 P31 Fe3 147.93(14) . . ?
P31 P32 P33 106.41(17) . . ?
P31 P32 Cu3 125.61(16) . . ?
P33 P32 Cu3 127.79(15) . . ?
P31 P32 Fe3 63.51(12) . . ?
P33 P32 Fe3 62.87(12) . . ?
Cu3 P32 Fe3 142.59(14) . . ?
P34 P33 P32 109.54(16) . . ?
P34 P33 Cu7 126.35(17) . . ?
P32 P33 Cu7 123.39(16) . . ?
P34 P33 Fe3 64.29(12) . . ?
P32 P33 Fe3 63.82(11) . . ?
Cu7 P33 Fe3 146.91(15) . . ?
P33 P34 P35 106.91(19) . . ?
P33 P34 Cu15 127.0(4) . . ?
P35 P34 Cu15 121.3(4) . . ?
P33 P34 Fe3 62.75(12) . . ?
P35 P34 Fe3 63.04(13) . . ?
Cu15 P34 Fe3 159.2(4) . . ?
P31 P35 P34 107.57(17) . . ?
P31 P35 Cu14 122.1(3) . . ?
P34 P35 Cu14 124.2(3) . . ?
P31 P35 Fe3 63.52(12) . . ?
P34 P35 Fe3 63.62(13) . . ?
Cu14 P35 Fe3 161.1(3) . . ?
P45 P41 P42 109.47(17) . . ?
P45 P41 Cu13 124.37(16) . . ?
P42 P41 Cu13 124.57(16) . . ?
P45 P41 Fe4 64.49(12) . . ?
P42 P41 Fe4 63.18(12) . . ?
Cu13 P41 Fe4 151.18(17) . . ?
P43 P42 P41 107.42(16) . . ?
P43 P42 Cu8 124.29(16) . . ?
P41 P42 Cu8 127.52(16) . . ?
P43 P42 Fe4 63.82(12) . . ?
P41 P42 Fe4 63.58(12) . . ?
Cu8 P42 Fe4 146.18(15) . . ?
P42 P43 P44 107.70(17) . . ?
P42 P43 Cu2 125.57(15) . . ?
P44 P43 Cu2 126.52(16) . . ?
P42 P43 Fe4 63.44(12) . . ?
P44 P43 Fe4 63.35(12) . . ?
Cu2 P43 Fe4 143.45(14) . . ?
P43 P44 P45 109.54(17) . . ?
P43 P44 Cu7 123.57(17) . . ?
P45 P44 Cu7 125.33(15) . . ?
P43 P44 Fe4 63.77(12) . . ?
P45 P44 Fe4 64.51(12) . . ?
Cu7 P44 Fe4 150.36(15) . . ?
P41 P45 P44 105.85(17) . . ?
P41 P45 Fe4 63.00(12) . . ?
P44 P45 Fe4 62.57(12) . . ?
P41 P45 Cu15 123.8(3) . . ?
P44 P45 Cu15 126.1(4) . . ?
Fe4 P45 Cu15 157.3(4) . . ?
P55 P51 P52 108.83(16) . . ?
P55 P51 Cu8 124.79(16) . . ?
P52 P51 Cu8 125.51(16) . . ?
P55 P51 Fe5 64.71(12) . . ?
P52 P51 Fe5 64.09(11) . . ?
Cu8 P51 Fe5 146.33(14) . . ?
P53 P52 P51 106.99(17) . . ?
P53 P52 Cu13 124.94(15) . . ?
P51 P52 Cu13 126.77(15) . . ?
P53 P52 Fe5 62.88(11) . . ?
P51 P52 Fe5 62.79(11) . . ?
Cu13 P52 Fe5 150.17(16) . . ?
P52 P53 P54 108.44(16) . . ?
P52 P53 Cu12 125.94(16) . . ?
P54 P53 Cu12 124.45(15) . . ?
P52 P53 Fe5 64.13(11) . . ?
P54 P53 Fe5 63.66(11) . . ?
Cu12 P53 Fe5 148.47(15) . . ?
P55 P54 P53 108.10(16) . . ?
P55 P54 Cu9 123.86(16) . . ?
P53 P54 Cu9 127.73(15) . . ?
P55 P54 Fe5 64.53(12) . . ?
P53 P54 Fe5 63.14(12) . . ?
Cu9 P54 Fe5 143.63(14) . . ?
P54 P55 P51 107.59(16) . . ?
P54 P55 Cu1 125.08(16) . . ?
P51 P55 Cu1 127.16(15) . . ?
P54 P55 Fe5 63.00(12) . . ?
P51 P55 Fe5 62.61(12) . . ?
Cu1 P55 Fe5 144.35(13) . . ?
P65 P61 P62 107.71(16) . . ?
P65 P61 Cu11 125.21(17) . . ?
P62 P61 Cu11 126.29(15) . . ?
P65 P61 Fe6 63.23(11) . . ?
P62 P61 Fe6 63.34(11) . . ?
Cu11 P61 Fe6 147.52(14) . . ?
P63 P62 P61 108.67(16) . . ?
P63 P62 Cu10 124.17(17) . . ?
P61 P62 Cu10 126.24(15) . . ?
P63 P62 Fe6 64.57(12) . . ?
P61 P62 Fe6 63.43(12) . . ?
Cu10 P62 Fe6 147.36(13) . . ?
P64 P63 P62 107.10(17) . . ?
P64 P63 Cu5 126.66(15) . . ?
P62 P63 Cu5 126.15(16) . . ?
P64 P63 Fe6 62.38(12) . . ?
P62 P63 Fe6 62.85(12) . . ?
Cu5 P63 Fe6 143.28(13) . . ?
P63 P64 P65 109.04(16) . . ?
P63 P64 Cu9 124.45(16) . . ?
P65 P64 Cu9 125.63(16) . . ?
P63 P64 Fe6 64.91(12) . . ?
P65 P64 Fe6 63.56(11) . . ?
Cu9 P64 Fe6 146.89(14) . . ?
P61 P65 P64 107.45(17) . . ?
P61 P65 Cu12 124.90(16) . . ?
P64 P65 Cu12 126.88(15) . . ?
P61 P65 Fe6 63.60(11) . . ?
P64 P65 Fe6 63.04(11) . . ?
Cu12 P65 Fe6 147.10(14) . . ?
P75 P71 P72 107.06(19) . . ?
P75 P71 Fe7 63.29(12) . . ?
P72 P71 Fe7 63.11(12) . . ?
P73 P72 P71 107.76(17) . . ?
P73 P72 Fe7 64.08(12) . . ?
P71 P72 Fe7 63.81(12) . . ?
P72 P73 P74 108.73(17) . . ?
P72 P73 Cu1 127.95(16) . . ?
P74 P73 Cu1 122.75(17) . . ?
P72 P73 Fe7 63.30(12) . . ?
P74 P73 Fe7 62.20(12) . . ?
Cu1 P73 Fe7 148.44(14) . . ?
P75 P74 P73 107.00(17) . . ?
P75 P74 Cu9 127.03(15) . . ?
P73 P74 Cu9 125.73(16) . . ?
P75 P74 Fe7 64.33(12) . . ?
P73 P74 Fe7 64.69(12) . . ?
Cu9 P74 Fe7 140.60(14) . . ?
P74 P75 P71 109.17(16) . . ?
P74 P75 Cu5 124.00(16) . . ?
P71 P75 Cu5 126.36(17) . . ?
P74 P75 Fe7 62.56(11) . . ?
P71 P75 Fe7 63.95(12) . . ?
Cu5 P75 Fe7 147.03(14) . . ?
P82 P81 P85 107.74(18) . . ?
P82 P81 Fe8 63.41(12) . . ?
P85 P81 Fe8 63.25(12) . . ?
P81 P82 P83 109.10(16) . . ?
P81 P82 Cu1 125.57(16) . . ?
P83 P82 Cu1 125.07(17) . . ?
P81 P82 Fe8 64.07(12) . . ?
P83 P82 Fe8 62.92(11) . . ?
Cu1 P82 Fe8 144.95(14) . . ?
P84 P83 P82 106.66(17) . . ?
P84 P83 Cu8 125.81(16) . . ?
P82 P83 Cu8 127.00(16) . . ?
P84 P83 Fe8 63.51(12) . . ?
P82 P83 Fe8 63.96(12) . . ?
Cu8 P83 Fe8 144.17(14) . . ?
P83 P84 P85 109.44(17) . . ?
P83 P84 Cu2 123.94(17) . . ?
P85 P84 Cu2 125.37(16) . . ?
P83 P84 Fe8 63.36(11) . . ?
P85 P84 Fe8 63.94(12) . . ?
Cu2 P84 Fe8 150.31(14) . . ?
P84 P85 P81 106.99(17) . . ?
P84 P85 Fe8 62.94(12) . . ?
P81 P85 Fe8 63.80(12) . . ?
P95 P91 P92 107.33(16) . . ?
P95 P91 Fe9 62.58(11) . . ?
P92 P91 Fe9 63.65(11) . . ?
P93 P92 P91 106.96(18) . . ?
P93 P92 Fe9 62.66(11) . . ?
P91 P92 Fe9 63.29(11) . . ?
P94 P93 P92 109.85(16) . . ?
P94 P93 Cu3 124.09(16) . . ?
P92 P93 Cu3 125.64(17) . . ?
P94 P93 Fe9 63.52(11) . . ?
P92 P93 Fe9 64.20(11) . . ?
Cu3 P93 Fe9 145.87(14) . . ?
P95 P94 P93 106.12(17) . . ?
P95 P94 Cu7 126.21(16) . . ?
P93 P94 Cu7 127.53(15) . . ?
P95 P94 Fe9 63.03(12) . . ?
P93 P94 Fe9 63.16(12) . . ?
Cu7 P94 Fe9 142.15(14) . . ?
P94 P95 P91 109.71(17) . . ?
P94 P95 Cu2 124.29(17) . . ?
P91 P95 Cu2 125.66(15) . . ?
P94 P95 Fe9 63.71(11) . . ?
P91 P95 Fe9 64.08(12) . . ?
Cu2 P95 Fe9 145.12(13) . . ?
P105 P101 P102 109.33(17) . . ?
P105 P101 Cu3 123.42(16) . . ?
P102 P101 Cu3 127.15(15) . . ?
P105 P101 Fe10 63.18(12) . . ?
P102 P101 Fe10 63.98(12) . . ?
Cu3 P101 Fe10 143.21(13) . . ?
P101 P102 P103 107.29(17) . . ?
P101 P102 Fe10 63.12(11) . . ?
P103 P102 Fe10 63.55(11) . . ?
P104 P103 P102 107.24(17) . . ?
P104 P103 Fe10 63.18(11) . . ?
P102 P103 Fe10 63.18(11) . . ?
P103 P104 P105 109.25(16) . . ?
P103 P104 Cu4 126.84(16) . . ?
P105 P104 Cu4 123.47(17) . . ?
P103 P104 Fe10 64.10(12) . . ?
P105 P104 Fe10 62.97(12) . . ?
Cu4 P104 Fe10 146.24(14) . . ?
P101 P105 P104 106.83(17) . . ?
P101 P105 Cu6 125.25(16) . . ?
P104 P105 Cu6 127.72(15) . . ?
P101 P105 Fe10 63.68(12) . . ?
P104 P105 Fe10 63.80(12) . . ?
Cu6 P105 Fe10 141.90(13) . . ?
P115 P111 P112 108.89(17) . . ?
P115 P111 Cu4 123.53(18) . . ?
P112 P111 Cu4 126.77(17) . . ?
P115 P111 Fe11 62.63(12) . . ?
P112 P111 Fe11 63.70(13) . . ?
Cu4 P111 Fe11 148.93(16) . . ?
P111 P112 P113 107.5(2) . . ?
P111 P112 Fe11 63.47(13) . . ?
P113 P112 Fe11 63.41(13) . . ?
P114 P113 P112 107.71(19) . . ?
P114 P113 Fe11 63.45(12) . . ?
P112 P113 Fe11 63.69(13) . . ?
P113 P114 P115 108.68(18) . . ?
P113 P114 Cu5 127.51(16) . . ?
P115 P114 Cu5 123.40(18) . . ?
P113 P114 Fe11 63.72(13) . . ?
P115 P114 Fe11 62.58(12) . . ?
Cu5 P114 Fe11 146.47(15) . . ?
P111 P115 P114 107.06(18) . . ?
P111 P115 Cu10 126.28(16) . . ?
P114 P115 Cu10 126.56(17) . . ?
P111 P115 Fe11 64.34(13) . . ?
P114 P115 Fe11 63.96(13) . . ?
Cu10 P115 Fe11 139.92(14) . . ?
C12 C11 C15 108.4(9) . . ?
C12 C11 C16 125.5(11) . . ?
C15 C11 C16 126.1(11) . . ?
C12 C11 Fe1 69.6(6) . . ?
C15 C11 Fe1 70.6(6) . . ?
C16 C11 Fe1 127.0(9) . . ?
C11 C12 C13 107.7(10) . . ?
C11 C12 C17 126.9(11) . . ?
C13 C12 C17 125.4(11) . . ?
C11 C12 Fe1 70.5(7) . . ?
C13 C12 Fe1 69.1(7) . . ?
C17 C12 Fe1 126.5(8) . . ?
C12 C13 C14 107.9(10) . . ?
C12 C13 C18 127.2(11) . . ?
C14 C13 C18 124.9(11) . . ?
C12 C13 Fe1 70.3(7) . . ?
C14 C13 Fe1 70.3(7) . . ?
C18 C13 Fe1 127.0(9) . . ?
C15 C14 C13 108.2(10) . . ?
C15 C14 C19 126.4(11) . . ?
C13 C14 C19 125.3(11) . . ?
C15 C14 Fe1 71.4(6) . . ?
C13 C14 Fe1 69.0(6) . . ?
C19 C14 Fe1 128.0(9) . . ?
C14 C15 C11 107.7(10) . . ?
C14 C15 C20 126.4(11) . . ?
C11 C15 C20 125.8(10) . . ?
C14 C15 Fe1 69.1(6) . . ?
C11 C15 Fe1 69.0(6) . . ?
C20 C15 Fe1 126.6(9) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C25 107.5(11) . . ?
C22 C21 C26 127.3(11) . . ?
C25 C21 C26 125.2(12) . . ?
C22 C21 Fe2 69.4(7) . . ?
C25 C21 Fe2 69.4(7) . . ?
C26 C21 Fe2 127.7(8) . . ?
C23 C22 C21 109.1(11) . . ?
C23 C22 C27 125.6(14) . . ?
C21 C22 C27 125.3(13) . . ?
C23 C22 Fe2 70.1(7) . . ?
C21 C22 Fe2 70.6(7) . . ?
C27 C22 Fe2 126.8(8) . . ?
C22 C23 C24 108.0(13) . . ?
C22 C23 C28 128.2(13) . . ?
C24 C23 C28 123.8(12) . . ?
C22 C23 Fe2 70.6(7) . . ?
C24 C23 Fe2 69.8(7) . . ?
C28 C23 Fe2 126.9(9) . . ?
C25 C24 C23 108.1(11) . . ?
C25 C24 C29 126.6(13) . . ?
C23 C24 C29 125.3(13) . . ?
C25 C24 Fe2 70.2(6) . . ?
C23 C24 Fe2 69.7(6) . . ?
C29 C24 Fe2 125.4(8) . . ?
C24 C25 C21 107.3(12) . . ?
C24 C25 C30 126.8(12) . . ?
C21 C25 C30 125.7(13) . . ?
C24 C25 Fe2 69.7(6) . . ?
C21 C25 Fe2 70.4(7) . . ?
C30 C25 Fe2 129.1(9) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C35 108.9(15) . . ?
C32 C31 C36 126.7(14) . . ?
C35 C31 C36 124.3(12) . . ?
C32 C31 Fe3 70.5(8) . . ?
C35 C31 Fe3 71.0(7) . . ?
C36 C31 Fe3 126.9(12) . . ?
C31 C32 C33 107.1(13) . . ?
C31 C32 C37 126.1(16) . . ?
C33 C32 C37 126.6(14) . . ?
C31 C32 Fe3 70.2(8) . . ?
C33 C32 Fe3 69.8(8) . . ?
C37 C32 Fe3 129.1(10) . . ?
C34 C33 C32 108.5(13) . . ?
C34 C33 C38 126.4(15) . . ?
C32 C33 C38 125.0(13) . . ?
C34 C33 Fe3 70.2(7) . . ?
C32 C33 Fe3 70.2(8) . . ?
C38 C33 Fe3 128.3(9) . . ?
C35 C34 C33 109.4(14) . . ?
C35 C34 C39 123.9(12) . . ?
C33 C34 C39 126.5(14) . . ?
C35 C34 Fe3 71.9(8) . . ?
C33 C34 Fe3 70.1(7) . . ?
C39 C34 Fe3 128.7(9) . . ?
C34 C35 C31 106.0(11) . . ?
C34 C35 C40 128.9(14) . . ?
C31 C35 C40 125.0(15) . . ?
C34 C35 Fe3 69.2(7) . . ?
C31 C35 Fe3 68.3(7) . . ?
C40 C35 Fe3 126.8(9) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C45 108.8(11) . . ?
C42 C41 C46 126.9(13) . . ?
C45 C41 C46 124.2(13) . . ?
C42 C41 Fe4 71.0(7) . . ?
C45 C41 Fe4 70.4(7) . . ?
C46 C41 Fe4 128.1(9) . . ?
C41 C42 C43 108.6(12) . . ?
C41 C42 C47 126.1(14) . . ?
C43 C42 C47 125.2(14) . . ?
C41 C42 Fe4 69.0(8) . . ?
C43 C42 Fe4 69.8(8) . . ?
C47 C42 Fe4 129.0(10) . . ?
C42 C43 C44 106.8(12) . . ?
C42 C43 C48 127.2(14) . . ?
C44 C43 C48 125.7(13) . . ?
C42 C43 Fe4 70.3(8) . . ?
C44 C43 Fe4 69.9(7) . . ?
C48 C43 Fe4 129.5(10) . . ?
C45 C44 C43 109.0(12) . . ?
C45 C44 C49 125.1(14) . . ?
C43 C44 C49 125.9(14) . . ?
C45 C44 Fe4 69.6(7) . . ?
C43 C44 Fe4 69.6(7) . . ?
C49 C44 Fe4 126.9(10) . . ?
C41 C45 C44 106.7(12) . . ?
C41 C45 C50 125.8(12) . . ?
C44 C45 C50 127.4(13) . . ?
C41 C45 Fe4 69.2(7) . . ?
C44 C45 Fe4 70.1(7) . . ?
C50 C45 Fe4 128.1(11) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C55 C51 C52 107.6(10) . . ?
C55 C51 C56 127.4(10) . . ?
C52 C51 C56 125.1(11) . . ?
C55 C51 Fe5 69.3(7) . . ?
C52 C51 Fe5 70.1(6) . . ?
C56 C51 Fe5 125.6(8) . . ?
C53 C52 C51 107.4(11) . . ?
C53 C52 C57 127.2(10) . . ?
C51 C52 C57 125.4(11) . . ?
C53 C52 Fe5 69.3(6) . . ?
C51 C52 Fe5 69.5(6) . . ?
C57 C52 Fe5 124.9(8) . . ?
C54 C53 C52 109.5(10) . . ?
C54 C53 C58 125.7(11) . . ?
C52 C53 C58 124.7(11) . . ?
C54 C53 Fe5 71.3(7) . . ?
C52 C53 Fe5 70.9(6) . . ?
C58 C53 Fe5 126.7(8) . . ?
C53 C54 C55 106.8(10) . . ?
C53 C54 C59 127.4(10) . . ?
C55 C54 C59 125.8(11) . . ?
C53 C54 Fe5 69.1(7) . . ?
C55 C54 Fe5 68.4(7) . . ?
C59 C54 Fe5 126.0(8) . . ?
C51 C55 C54 108.7(10) . . ?
C51 C55 C60 125.5(10) . . ?
C54 C55 C60 125.7(11) . . ?
C51 C55 Fe5 70.9(7) . . ?
C54 C55 Fe5 71.1(7) . . ?
C60 C55 Fe5 127.0(8) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C65 109.9(10) . . ?
C62 C61 C66 125.5(11) . . ?
C65 C61 C66 124.6(12) . . ?
C62 C61 Fe6 70.6(6) . . ?
C65 C61 Fe6 70.7(6) . . ?
C66 C61 Fe6 125.1(8) . . ?
C61 C62 C63 108.8(11) . . ?
C61 C62 C67 126.6(11) . . ?
C63 C62 C67 124.4(12) . . ?
C61 C62 Fe6 70.3(7) . . ?
C63 C62 Fe6 70.6(7) . . ?
C67 C62 Fe6 127.9(8) . . ?
C64 C63 C62 107.9(12) . . ?
C64 C63 C68 125.1(11) . . ?
C62 C63 C68 126.9(13) . . ?
C64 C63 Fe6 70.3(7) . . ?
C62 C63 Fe6 69.2(7) . . ?
C68 C63 Fe6 129.5(8) . . ?
C63 C64 C65 108.0(10) . . ?
C63 C64 C69 128.4(12) . . ?
C65 C64 C69 123.6(12) . . ?
C63 C64 Fe6 70.1(7) . . ?
C65 C64 Fe6 69.5(6) . . ?
C69 C64 Fe6 126.2(8) . . ?
C61 C65 C64 105.3(11) . . ?
C61 C65 C70 128.4(11) . . ?
C64 C65 C70 126.3(10) . . ?
C61 C65 Fe6 68.8(6) . . ?
C64 C65 Fe6 69.4(6) . . ?
C70 C65 Fe6 127.3(8) . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C75 108.3(12) . . ?
C72 C71 C76 127.2(14) . . ?
C75 C71 C76 124.4(12) . . ?
C72 C71 Fe7 70.6(7) . . ?
C75 C71 Fe7 70.4(7) . . ?
C76 C71 Fe7 127.1(8) . . ?
C73 C72 C71 107.2(13) . . ?
C73 C72 C77 128.0(14) . . ?
C71 C72 C77 124.7(14) . . ?
C73 C72 Fe7 69.7(7) . . ?
C71 C72 Fe7 69.9(7) . . ?
C77 C72 Fe7 128.8(10) . . ?
C72 C73 C74 108.7(11) . . ?
C72 C73 C78 126.3(14) . . ?
C74 C73 C78 125.0(13) . . ?
C72 C73 Fe7 70.8(7) . . ?
C74 C73 Fe7 69.6(7) . . ?
C78 C73 Fe7 127.2(9) . . ?
C75 C74 C73 108.0(12) . . ?
C75 C74 C79 127.2(13) . . ?
C73 C74 C79 124.6(12) . . ?
C75 C74 Fe7 71.4(7) . . ?
C73 C74 Fe7 70.4(7) . . ?
C79 C74 Fe7 127.9(9) . . ?
C74 C75 C71 107.8(12) . . ?
C74 C75 C80 127.0(14) . . ?
C71 C75 C80 125.3(12) . . ?
C74 C75 Fe7 69.4(7) . . ?
C71 C75 Fe7 69.7(7) . . ?
C80 C75 Fe7 126.0(9) . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C75 C80 H80A 109.5 . . ?
C75 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C75 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C85 107.5(12) . . ?
C82 C81 C89 128.7(13) . . ?
C85 C81 C89 123.8(14) . . ?
C82 C81 Fe8 69.8(7) . . ?
C85 C81 Fe8 70.6(6) . . ?
C89 C81 Fe8 125.9(9) . . ?
C81 C82 C83 109.6(12) . . ?
C81 C82 C88 126.9(12) . . ?
C83 C82 C88 123.5(12) . . ?
C81 C82 Fe8 70.4(7) . . ?
C83 C82 Fe8 70.2(7) . . ?
C88 C82 Fe8 127.6(9) . . ?
C82 C83 C84 106.9(12) . . ?
C82 C83 C87 128.2(13) . . ?
C84 C83 C87 124.8(11) . . ?
C82 C83 Fe8 69.3(7) . . ?
C84 C83 Fe8 70.2(7) . . ?
C87 C83 Fe8 127.3(9) . . ?
C85 C84 C83 107.2(11) . . ?
C85 C84 C86 126.4(14) . . ?
C83 C84 C86 126.3(14) . . ?
C85 C84 Fe8 69.8(7) . . ?
C83 C84 Fe8 69.4(7) . . ?
C86 C84 Fe8 128.3(9) . . ?
C81 C85 C84 108.8(12) . . ?
C81 C85 C90 125.1(15) . . ?
C84 C85 C90 126.0(14) . . ?
C81 C85 Fe8 69.5(7) . . ?
C84 C85 Fe8 69.9(7) . . ?
C90 C85 Fe8 128.3(9) . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C83 C87 H87A 109.5 . . ?
C83 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C83 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C82 C88 H88A 109.5 . . ?
C82 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C82 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C81 C89 H89A 109.5 . . ?
C81 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C81 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C95 C91 C92 108.0(11) . . ?
C95 C91 C96 127.2(12) . . ?
C92 C91 C96 124.7(13) . . ?
C95 C91 Fe9 69.8(6) . . ?
C92 C91 Fe9 69.8(6) . . ?
C96 C91 Fe9 128.9(8) . . ?
C93 C92 C91 107.1(11) . . ?
C93 C92 C97 127.0(11) . . ?
C91 C92 C97 125.9(12) . . ?
C93 C92 Fe9 69.2(7) . . ?
C91 C92 Fe9 69.9(6) . . ?
C97 C92 Fe9 127.5(8) . . ?
C94 C93 C92 108.8(10) . . ?
C94 C93 C98 127.4(12) . . ?
C92 C93 C98 123.8(11) . . ?
C94 C93 Fe9 70.0(6) . . ?
C92 C93 Fe9 71.1(6) . . ?
C98 C93 Fe9 125.0(8) . . ?
C93 C94 C95 108.2(11) . . ?
C93 C94 C99 126.6(12) . . ?
C95 C94 C99 125.2(11) . . ?
C93 C94 Fe9 70.2(6) . . ?
C95 C94 Fe9 70.6(6) . . ?
C99 C94 Fe9 126.5(9) . . ?
C91 C95 C94 107.9(10) . . ?
C91 C95 C100 125.1(12) . . ?
C94 C95 C100 127.0(12) . . ?
C91 C95 Fe9 70.8(6) . . ?
C94 C95 Fe9 69.2(6) . . ?
C100 C95 Fe9 125.3(8) . . ?
C91 C96 H96A 109.5 . . ?
C91 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C91 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C92 C97 H97A 109.5 . . ?
C92 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C92 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C93 C98 H98A 109.5 . . ?
C93 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C93 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C94 C99 H99A 109.5 . . ?
C94 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C94 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C95 C100 H10A 109.5 . . ?
C95 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C95 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C105 C101 C102 107.2(10) . . ?
C105 C101 C106 127.1(11) . . ?
C102 C101 C106 125.6(11) . . ?
C105 C101 Fe10 69.3(6) . . ?
C102 C101 Fe10 69.8(6) . . ?
C106 C101 Fe10 127.2(9) . . ?
C103 C102 C107 126.5(11) . . ?
C103 C102 C101 107.1(10) . . ?
C107 C102 C101 126.4(11) . . ?
C103 C102 Fe10 69.9(6) . . ?
C107 C102 Fe10 127.5(8) . . ?
C101 C102 Fe10 69.1(6) . . ?
C104 C103 C102 107.9(10) . . ?
C104 C103 C108 127.8(11) . . ?
C102 C103 C108 124.3(11) . . ?
C104 C103 Fe10 69.4(7) . . ?
C102 C103 Fe10 70.0(6) . . ?
C108 C103 Fe10 126.5(8) . . ?
C105 C104 C103 109.4(11) . . ?
C105 C104 C109 125.3(11) . . ?
C103 C104 C109 125.3(11) . . ?
C105 C104 Fe10 69.9(7) . . ?
C103 C104 Fe10 70.7(7) . . ?
C109 C104 Fe10 125.8(8) . . ?
C104 C105 C101 108.3(11) . . ?
C104 C105 C110 127.0(12) . . ?
C101 C105 C110 124.7(11) . . ?
C104 C105 Fe10 70.3(7) . . ?
C101 C105 Fe10 70.4(7) . . ?
C110 C105 Fe10 126.3(8) . . ?
C101 C106 H10D 109.5 . . ?
C101 C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C101 C106 H10F 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C102 C107 H10G 109.5 . . ?
C102 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C102 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C103 C108 H10J 109.5 . . ?
C103 C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C103 C108 H10L 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C104 C109 H10M 109.5 . . ?
C104 C109 H10N 109.5 . . ?
H10M C109 H10N 109.5 . . ?
C104 C109 H10O 109.5 . . ?
H10M C109 H10O 109.5 . . ?
H10N C109 H10O 109.5 . . ?
C105 C110 H11A 109.5 . . ?
C105 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C105 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C112 C111 C115 108.9(13) . . ?
C112 C111 C119 125.3(15) . . ?
C115 C111 C119 125.7(14) . . ?
C112 C111 Fe11 71.2(8) . . ?
C115 C111 Fe11 70.6(8) . . ?
C119 C111 Fe11 127.7(10) . . ?
C111 C112 C113 107.2(14) . . ?
C111 C112 C118 125.2(13) . . ?
C113 C112 C118 127.6(13) . . ?
C111 C112 Fe11 69.2(8) . . ?
C113 C112 Fe11 70.2(8) . . ?
C118 C112 Fe11 128.3(10) . . ?
C114 C113 C112 108.7(12) . . ?
C114 C113 C117 124.6(14) . . ?
C112 C113 C117 126.7(15) . . ?
C114 C113 Fe11 69.9(7) . . ?
C112 C113 Fe11 69.9(7) . . ?
C117 C113 Fe11 126.0(10) . . ?
C115 C114 C113 107.3(13) . . ?
C115 C114 C116 128.8(16) . . ?
C113 C114 C116 123.8(14) . . ?
C115 C114 Fe11 69.8(7) . . ?
C113 C114 Fe11 70.3(8) . . ?
C116 C114 Fe11 127.9(11) . . ?
C114 C115 C111 107.9(14) . . ?
C114 C115 C120 126.8(15) . . ?
C111 C115 C120 125.1(14) . . ?
C114 C115 Fe11 70.4(8) . . ?
C111 C115 Fe11 69.3(8) . . ?
C120 C115 Fe11 129.8(11) . . ?
C114 C116 H11D 109.5 . . ?
C114 C116 H11E 109.5 . . ?
H11D C116 H11E 109.5 . . ?
C114 C116 H11F 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C113 C117 H11G 109.5 . . ?
C113 C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
C113 C117 H11I 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C112 C118 H11J 109.5 . . ?
C112 C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
C112 C118 H11L 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C111 C119 H11M 109.5 . . ?
C111 C119 H11N 109.5 . . ?
H11M C119 H11N 109.5 . . ?
C111 C119 H11O 109.5 . . ?
H11M C119 H11O 109.5 . . ?
H11N C119 H11O 109.5 . . ?
C115 C120 H12A 109.5 . . ?
C115 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C115 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
N1N C13N C14N 148(9) . . ?
C13N C14N H14B 109.5 . . ?
C13N C14N H14C 109.5 . . ?
H14B C14N H14C 109.5 . . ?
C13N C14N H14D 109.5 . . ?
H14B C14N H14D 109.5 . . ?
H14C C14N H14D 109.5 . . ?
N11 C11S C12S 169(8) . . ?
C11S C12S H12E 109.5 . . ?
C11S C12S H12F 109.5 . . ?
H12E C12S H12F 109.5 . . ?
C11S C12S H12G 109.5 . . ?
H12E C12S H12G 109.5 . . ?
H12F C12S H12G 109.5 . . ?
Cl2S C1S Cl1S 119(3) . . ?
Cl2S C1S Cl3S 25.9(11) . . ?
Cl1S C1S Cl3S 114(2) . . ?
Cl2S C1S H1SA 110.2 . . ?
Cl1S C1S H1SA 106.1 . . ?
Cl3S C1S H1SA 88.8 . . ?
Cl2S C1S H1SB 109.0 . . ?
Cl1S C1S H1SB 105.8 . . ?
Cl3S C1S H1SB 131.1 . . ?
H1SA C1S H1SB 105.9 . . ?
Cl3S Cl2S C1S 99(3) . . ?
Cl2S Cl3S C1S 55(2) . . ?
Cl22 C2S Cl21 120(3) . . ?
Cl22 C2S H2SA 107.4 . . ?
Cl21 C2S H2SA 107.4 . . ?
Cl22 C2S H2SB 107.4 . . ?
Cl21 C2S H2SB 107.4 . . ?
H2SA C2S H2SB 106.9 . . ?
Cl24 C2SA Cl23 121(10) . . ?
Cl24 C2SA H2S1 107.2 . . ?
Cl23 C2SA H2S1 107.2 . . ?
Cl24 C2SA H2S2 107.2 . . ?
Cl23 C2SA H2S2 107.2 . . ?
H2S1 C2SA H2S2 106.8 . . ?
Cl25 C2SB Cl26 117(3) . . ?
Cl25 C2SB H2S3 108.1 . . ?
Cl26 C2SB H2S3 108.1 . . ?
Cl25 C2SB H2S4 108.1 . . ?
Cl26 C2SB H2S4 108.1 . . ?
H2S3 C2SB H2S4 107.3 . . ?
C22N C21N N21 172(4) . . ?
C21N C22N H22B 109.5 . . ?
C21N C22N H22C 109.5 . . ?
H22B C22N H22C 109.5 . . ?
C21N C22N H22D 109.5 . . ?
H22B C22N H22D 109.5 . . ?
H22C C22N H22D 109.5 . . ?
N9S C91S C92S 152(6) . . ?
C91S C92S H92A 109.5 . . ?
C91S C92S H92B 109.5 . . ?
H92A C92S H92B 109.5 . . ?
C91S C92S H92C 109.5 . . ?
H92A C92S H92C 109.5 . . ?
H92B C92S H92C 109.5 . . ?
N31N C31N C32N 163(10) . . ?
C31N C32N H32A 103.2 . . ?
C31N C32N H32B 104.5 . . ?
H32A C32N H32B 109.5 . . ?
C31N C32N H32C 107.8 . . ?
H32A C32N H32C 116.7 . . ?
H32B C32N H32C 113.8 . . ?
N32N C33N C34N 168(8) . . ?
C33N C34N H34A 109.5 . . ?
C33N C34N H34B 109.5 . . ?
H34A C34N H34B 109.5 . . ?
C33N C34N H34C 109.5 . . ?
H34A C34N H34C 109.5 . . ?
H34B C34N H34C 109.5 . . ?
N33N C35N C36N 135(10) . . ?
C35N C36N H36D 109.5 . . ?
C35N C36N H36E 109.5 . . ?
H36D C36N H36E 109.5 . . ?
C35N C36N H36F 109.5 . . ?
H36D C36N H36F 109.5 . . ?
H36E C36N H36F 109.5 . . ?
Cl41 C4S Cl42 121(4) . . ?
Cl41 C4S H4SA 107.1 . . ?
Cl42 C4S H4SA 107.1 . . ?
Cl41 C4S H4SB 107.1 . . ?
Cl42 C4S H4SB 107.1 . . ?
H4SA C4S H4SB 106.8 . . ?
N41S C41S C42S 166(5) . . ?
C41S C42S H42A 109.5 . . ?
C41S C42S H42B 109.5 . . ?
H42A C42S H42B 109.5 . . ?
C41S C42S H42C 109.5 . . ?
H42A C42S H42C 109.5 . . ?
H42B C42S H42C 109.5 . . ?
N5 C51S C52S 111(5) . . ?
C51S C52S H52A 109.5 . . ?
C51S C52S H52B 109.5 . . ?
H52A C52S H52B 109.5 . . ?
C51S C52S H52C 109.5 . . ?
H52A C52S H52C 109.5 . . ?
H52B C52S H52C 109.5 . . ?
Cl63 C6S Cl64 138(4) . . ?
Cl62 C6S Cl61 124(3) . . ?
Cl62 C6S H6SA 106.4 . . ?
Cl61 C6S H6SA 106.4 . . ?
Cl62 C6S H6SB 106.4 . . ?
Cl61 C6S H6SB 106.4 . . ?
H6SA C6S H6SB 106.5 . . ?
Cl63 C6S H6SC 102.5 . . ?
Cl64 C6S H6SC 102.5 . . ?
Cl63 C6S H6SD 102.5 . . ?
Cl64 C6S H6SD 102.5 . . ?
H6SC C6S H6SD 104.9 . . ?
Cl72 C7S Cl71 119(6) . . ?
Cl72 C7S H7SA 107.5 . . ?
Cl71 C7S H7SA 107.5 . . ?
Cl72 C7S H7SB 107.5 . . ?
Cl71 C7S H7SB 107.5 . . ?
H7SA C7S H7SB 107.0 . . ?
N73 C75S C76S 151(8) . . ?
C75S C76S H76D 109.5 . . ?
C75S C76S H76E 109.5 . . ?
H76D C76S H76E 109.5 . . ?
C75S C76S H76F 109.5 . . ?
H76D C76S H76F 109.5 . . ?
H76E C76S H76F 109.5 . . ?
N71 C71S C72S 123(6) . . ?
C71S C72S H72A 109.5 . . ?
C71S C72S H72B 109.5 . . ?
H72A C72S H72B 109.5 . . ?
C71S C72S H72C 109.5 . . ?
H72A C72S H72C 109.5 . . ?
H72B C72S H72C 109.5 . . ?
N72 C73S C74S 140(5) . . ?
C73S C74S H74A 109.5 . . ?
C73S C74S H74B 109.5 . . ?
H74A C74S H74B 109.5 . . ?
C73S C74S H74C 109.5 . . ?
H74A C74S H74C 109.5 . . ?
H74B C74S H74C 109.5 . . ?
Cl82 C81S Cl81 111(5) . . ?
Cl82 C81S H81A 109.3 . . ?
Cl81 C81S H81A 109.3 . . ?
Cl82 C81S H81B 109.3 . . ?
Cl81 C81S H81B 109.3 . . ?
H81A C81S H81B 108.0 . . ?

_refine_diff_density_max         1.509
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.175


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_novac
_database_code_depnum_ccdc_archive 'CCDC 1875094'
_audit_update_record             
;
2018-10-24 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          layering
_chemical_formula_moiety         
'C110 H165 Br14.55 Cu14.55 Fe11 P55, C10 H10 As5 Cr2, 3.4(C H2 Cl2),  0.9 (C H3 C N)'
_chemical_formula_structural     
'((Cp Cr)2 As5)@[(Cp* Fe P5)11 (Cu Br)14.55] * 3.4 (C H2 Cl2) * 0.9 (Me C N)'
_chemical_formula_sum            
'C125.20 H184.50 As5 Br14.55 Cl6.80 Cr2 Cu14.55 Fe11 N0.90 P55'
_chemical_formula_weight         6826.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0010 '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 0.0040 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0820 0.0730 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1200 0.1220 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.2850 0.4760 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3270 0.6590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3540 1.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.2490 1.6530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br 0.0770 2.0330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 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'

_cell_length_a                   27.08802(13)
_cell_length_b                   33.62013(12)
_cell_length_c                   25.36593(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.3511(5)
_cell_angle_gamma                90
_cell_volume                     22476.47(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    116918
_cell_measurement_theta_min      1.7060
_cell_measurement_theta_max      31.4670

_exptl_crystal_description       rod
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_F_000             13251
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.113
_shelx_estimated_absorpt_T_min   0.577
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_T_min  0.86794
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.902
_oxdiff_exptl_absorpt_empirical_full_max 1.111
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_source                   synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device       'one-circle diffractometer'
_diffrn_measurement_device_type  
'P11 beamline, PETRA III, DESY, Dectris PILATUS 6M'
_diffrn_measurement_method       'φ scans'
_diffrn_detector                 'pixel array detectot'
_diffrn_detector_type            'Dectris PILATUS 6M'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            256480
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.713
_diffrn_reflns_theta_max         31.571
_diffrn_reflns_theta_full        21.925
_diffrn_measured_fraction_theta_max 0.754
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.754
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.754
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             81064
_reflns_number_gt                64901
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.754
_reflns_Friedel_fraction_full    0.965

_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       ?
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0689P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.043(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         81064
_refine_ls_number_parameters     2251
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.983
_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
Cr1 Cr 0.17737(3) 0.74986(3) 0.42676(3) 0.01889(15) Uani 1 1 d . . . . .
Cr2 Cr 0.26123(3) 0.75078(3) 0.51168(3) 0.01963(16) Uani 1 1 d . . . . .
As1 As 0.24238(2) 0.80381(2) 0.44091(3) 0.02633(12) Uani 1 1 d . . . . .
As2 As 0.18728(2) 0.79638(2) 0.50499(2) 0.02552(11) Uani 1 1 d . . . . .
As3 As 0.17671(2) 0.72479(2) 0.51916(2) 0.02480(11) Uani 1 1 d . . . . .
As4 As 0.22494(2) 0.68842(2) 0.46400(3) 0.02537(11) Uani 1 1 d . . . . .
As5 As 0.26542(2) 0.73710(2) 0.41572(2) 0.02625(12) Uani 1 1 d . . . . .
C11I C 0.1035(2) 0.77660(17) 0.3904(2) 0.0214(10) Uani 1 1 d . . . . .
H11I H 0.0871 0.7990 0.4058 0.026 Uiso 1 1 calc R U . . .
C12I C 0.1351(2) 0.78000(17) 0.3536(2) 0.0265(11) Uani 1 1 d . . . . .
H12I H 0.1451 0.8054 0.3385 0.032 Uiso 1 1 calc R U . . .
C13I C 0.1484(2) 0.74088(17) 0.3396(2) 0.0246(11) Uani 1 1 d . . . . .
H13I H 0.1690 0.7341 0.3128 0.030 Uiso 1 1 calc R U . . .
C14I C 0.1242(2) 0.71364(17) 0.3676(2) 0.0246(10) Uani 1 1 d . . . . .
H14I H 0.1250 0.6840 0.3644 0.030 Uiso 1 1 calc R U . . .
C15I C 0.0963(2) 0.73537(17) 0.3986(2) 0.0217(10) Uani 1 1 d . . . . .
H15I H 0.0742 0.7237 0.4212 0.026 Uiso 1 1 calc R U . . .
C21I C 0.3041(3) 0.7207(2) 0.5837(3) 0.0403(17) Uani 1 1 d . . . . .
H21I H 0.2950 0.6948 0.5984 0.048 Uiso 1 1 calc R U . . .
C22I C 0.3358(3) 0.7257(2) 0.5486(3) 0.0414(17) Uani 1 1 d . . . . .
H22I H 0.3529 0.7038 0.5330 0.050 Uiso 1 1 calc R U . . .
C23I C 0.3416(3) 0.7664(3) 0.5402(3) 0.0396(16) Uani 1 1 d . . . . .
H23I H 0.3637 0.7785 0.5179 0.048 Uiso 1 1 calc R U . . .
C24I C 0.2911(3) 0.7588(3) 0.5990(3) 0.0444(18) Uani 1 1 d . . . . .
H24I H 0.2706 0.7647 0.6261 0.053 Uiso 1 1 calc R U . . .
C25I C 0.3139(3) 0.7871(2) 0.5711(3) 0.0380(16) Uani 1 1 d . . . . .
H25I H 0.3126 0.8167 0.5751 0.046 Uiso 1 1 calc R U . . .
Cu1 Cu 0.07878(3) 0.66890(2) 0.61777(3) 0.02274(14) Uani 1 1 d . . . . .
Cu2 Cu 0.14596(3) 0.78960(2) 0.70853(3) 0.02182(13) Uani 1 1 d . . . . .
Cu3 Cu 0.21924(3) 0.58217(2) 0.62335(3) 0.02221(13) Uani 1 1 d . . . . .
Cu4 Cu 0.38831(3) 0.60736(2) 0.42072(3) 0.02292(14) Uani 1 1 d . . . . .
Cu5 Cu 0.23006(3) 0.55514(2) 0.44361(3) 0.02418(14) Uani 1 1 d . . . . .
Cu8 Cu 0.40408(3) 0.87246(2) 0.67596(3) 0.02745(15) Uani 1 1 d . . . . .
Cu1A Cu 0.41920(3) 0.83230(2) 0.37951(3) 0.02546(15) Uani 1 1 d . . . . .
Cu2A Cu 0.35163(3) 0.71120(2) 0.29079(3) 0.02197(13) Uani 1 1 d . . . . .
Cu3A Cu 0.27866(3) 0.91851(2) 0.37509(3) 0.02261(14) Uani 1 1 d . . . . .
Cu4A Cu 0.11095(3) 0.89451(2) 0.58002(3) 0.02347(14) Uani 1 1 d . . . . .
Cu5A Cu 0.26963(3) 0.94532(2) 0.55671(3) 0.02318(14) Uani 1 1 d . . . . .
Br1 Br 0.02010(2) 0.63926(2) 0.66093(2) 0.02676(11) Uani 1 1 d . . . . .
Br2 Br 0.11695(2) 0.80543(2) 0.78640(2) 0.02786(12) Uani 1 1 d . . . . .
Br3 Br 0.21364(3) 0.52156(2) 0.66645(3) 0.03030(13) Uani 1 1 d . . . . .
Br4 Br 0.43837(3) 0.55826(2) 0.39305(3) 0.03312(13) Uani 1 1 d . . . . .
Br5 Br 0.22761(3) 0.48611(2) 0.42896(3) 0.03597(15) Uani 1 1 d . . . . .
Cu6 Cu 0.49560(3) 0.80250(3) 0.56599(4) 0.03047(17) Uani 0.9 1 d . . P A 1
Br6V Br 0.58092(3) 0.82091(3) 0.58988(4) 0.03507(16) Uani 0.9 1 d D . P A 1
Cl6V Cl 0.5843(7) 0.8290(6) 0.5713(9) 0.03507(16) Uani 0.1 1 d D . P B 2
C6V C 0.6436(18) 0.812(3) 0.582(4) 0.050 Uiso 0.1 1 d D U P B 2
H6VA H 0.6451 0.7965 0.5497 0.060 Uiso 0.1 1 calc R U P B 2
H6VB H 0.6649 0.8359 0.5818 0.060 Uiso 0.1 1 calc R U P B 2
Cl6W Cl 0.6745(5) 0.7853(3) 0.6336(5) 0.018(2) Uiso 0.1 1 d . . P B 2
Cu7V Cu 0.47721(4) 0.66427(3) 0.59203(4) 0.03040(18) Uani 0.85 1 d . . P C 1
Br7V Br 0.55720(3) 0.63524(3) 0.62385(4) 0.03801(17) Uani 0.85 1 d . . P C 1
Cl7V Cl 0.5550(4) 0.6175(4) 0.5948(5) 0.03801(17) Uani 0.15 1 d D . P . .
C7V C 0.5999 0.5875 0.6326 0.050 Uiso 0.15 1 d D U P C .
H7VA H 0.6323 0.5961 0.6276 0.060 Uiso 0.1 1 d . U P D 2
H7VB H 0.5946 0.5610 0.6185 0.060 Uiso 0.1 1 d . U P E 2
Cl7U Cl 0.6037(9) 0.5866(7) 0.6983(10) 0.056(5) Uiso 0.1 1 d . . P C 2
H7VC H 0.6173 0.6057 0.6599 0.067 Uiso 0.05 1 d . U P F 3
H7VD H 0.6230 0.5831 0.6096 0.067 Uiso 0.05 1 d . U P G 3
Cl7W Cl 0.6021(12) 0.5495(8) 0.6619(12) 0.029(5) Uiso 0.05 1 d D . P C 3
Br8 Br 0.45862(3) 0.91432(2) 0.73568(3) 0.03660(14) Uani 1 1 d . . . . .
Cu9 Cu 0.37101(4) 0.64725(3) 0.71689(4) 0.03268(18) Uani 0.9 1 d . . P H 1
Br9V Br 0.41167(3) 0.61200(3) 0.79441(3) 0.04131(17) Uani 0.9 1 d D . P H 1
Cl9V Cl 0.4434(8) 0.6269(6) 0.8042(7) 0.04131(17) Uani 0.1 1 d D . P I 2
C9V C 0.444(3) 0.593(2) 0.855(2) 0.050 Uiso 0.1 1 d D U P I 2
H9VA H 0.4203 0.5711 0.8381 0.060 Uiso 0.1 1 calc R U P I 2
H9VB H 0.4781 0.5809 0.8637 0.060 Uiso 0.1 1 calc R U P I 2
Cl9W Cl 0.4292(15) 0.6036(12) 0.9132(17) 0.090(9) Uiso 0.1 1 d . . P I 2
Cu10 Cu 0.32544(3) 0.77549(2) 0.77067(3) 0.02198(14) Uani 0.9 1 d . . P J 1
Br10 Br 0.34924(6) 0.78474(7) 0.86465(7) 0.0309(3) Uani 0.9 1 d . . P J 1
Cl1V Cl 0.356(3) 0.784(4) 0.861(4) 0.0309(3) Uani 0.05 1 d D . P K 2
C10V C 0.418(4) 0.784(3) 0.896(5) 0.032 Uiso 0.05 1 d D U P K 2
H10A H 0.4262 0.7600 0.9196 0.037 Uiso 0.05 1 calc R U P K 2
H10B H 0.4416 0.7843 0.8709 0.037 Uiso 0.05 1 calc R U P K 2
Cl1W Cl 0.4231(17) 0.8263(13) 0.9333(18) 0.049(9) Uiso 0.05 1 d D . P K 2
Br1A Br 0.48215(2) 0.86124(2) 0.34185(3) 0.02885(12) Uani 1 1 d . . . . .
Br2A Br 0.38420(3) 0.69424(2) 0.21556(2) 0.02888(12) Uani 1 1 d . . . . .
Br3A Br 0.28868(3) 0.97989(2) 0.33531(3) 0.03049(13) Uani 1 1 d . . . . .
Br4A Br 0.06462(3) 0.94464(2) 0.61132(3) 0.03472(14) Uani 1 1 d . . . . .
Br5A Br 0.27801(3) 1.01358(2) 0.57575(3) 0.03162(13) Uani 1 1 d . . . . .
Fe1 Fe 0.21775(3) 0.67076(2) 0.75494(3) 0.02206(16) Uani 1 1 d . . . . .
Fe2 Fe 0.25263(3) 0.89281(2) 0.71332(3) 0.02088(15) Uani 1 1 d . . . . .
Fe3 Fe 0.36874(4) 0.56134(3) 0.58159(4) 0.02620(18) Uani 1 1 d . . . . .
Fe4 Fe 0.08225(3) 0.57793(2) 0.49018(3) 0.02089(15) Uani 1 1 d . . . . .
Fe5 Fe 0.00943(3) 0.78819(2) 0.57243(3) 0.02092(15) Uani 1 1 d . . . . .
Fe6 Fe 0.47090(3) 0.75264(3) 0.72136(3) 0.02209(15) Uani 1 1 d . . . . .
Fe1A Fe 0.28604(3) 0.83237(2) 0.24144(3) 0.02030(15) Uani 1 1 d . . . . .
Fe2A Fe 0.25017(3) 0.60428(2) 0.28756(3) 0.02055(15) Uani 1 1 d . . . . .
Fe3A Fe 0.13228(4) 0.94369(3) 0.42201(4) 0.02559(17) Uani 1 1 d . . . . .
Fe4A Fe 0.41691(3) 0.91888(2) 0.51260(3) 0.02074(15) Uani 1 1 d . . . . .
Fe5A Fe 0.48897(3) 0.71436(2) 0.43116(3) 0.02077(15) Uani 1 1 d . . . . .
P11 P 0.28905(6) 0.66744(5) 0.71574(6) 0.0240(3) Uani 1 1 d . . . . .
P11A P 0.20997(6) 0.83641(5) 0.27245(6) 0.0247(3) Uani 1 1 d . . . . .
P12 P 0.26897(6) 0.72441(5) 0.73861(6) 0.0236(3) Uani 1 1 d . . . . .
P12A P 0.23097(6) 0.77899(5) 0.25003(7) 0.0250(3) Uani 1 1 d . . . . .
P13 P 0.18990(6) 0.73089(4) 0.70989(6) 0.0217(3) Uani 1 1 d . . . . .
P13A P 0.30841(6) 0.77085(4) 0.28650(6) 0.0216(3) Uani 1 1 d . . . . .
P14 P 0.16081(6) 0.67857(4) 0.66869(6) 0.0218(3) Uani 1 1 d . . . . .
P14A P 0.33733(6) 0.82299(4) 0.32852(6) 0.0213(3) Uani 1 1 d . . . . .
P15 P 0.22233(6) 0.63945(4) 0.67279(6) 0.0218(3) Uani 1 1 d . . . . .
P15A P 0.27531(6) 0.86189(4) 0.32276(6) 0.0225(3) Uani 1 1 d . . . . .
P21 P 0.20577(6) 0.83335(4) 0.69095(6) 0.0207(3) Uani 1 1 d . . . . .
P21A P 0.29221(6) 0.66635(4) 0.30763(6) 0.0210(3) Uani 1 1 d . . . . .
P22 P 0.28498(6) 0.82758(4) 0.71808(6) 0.0216(3) Uani 1 1 d . . . . .
P22A P 0.21299(6) 0.66823(5) 0.27598(6) 0.0236(3) Uani 1 1 d . . . . .
P23 P 0.31912(6) 0.86965(4) 0.67607(6) 0.0209(3) Uani 1 1 d . . . . .
P23A P 0.17984(6) 0.62634(5) 0.32017(7) 0.0245(3) Uani 1 1 d . . . . .
P24 P 0.19041(6) 0.87886(4) 0.63257(6) 0.0215(3) Uani 1 1 d . . . . .
P24A P 0.30915(6) 0.62181(4) 0.36731(6) 0.0205(3) Uani 1 1 d . . . . .
P25 P 0.26055(6) 0.90134(4) 0.62338(6) 0.0207(3) Uani 1 1 d . . . . .
P25A P 0.23931(6) 0.59884(4) 0.37654(6) 0.0209(3) Uani 1 1 d . . . . .
P31 P 0.29180(6) 0.58924(4) 0.59217(6) 0.0227(3) Uani 1 1 d . . . . .
P31A P 0.20674(6) 0.91236(5) 0.40825(6) 0.0241(3) Uani 1 1 d . . . . .
P32 P 0.29639(6) 0.57770(4) 0.51220(6) 0.0239(3) Uani 1 1 d . . . . .
P32A P 0.20325(6) 0.92403(4) 0.48868(6) 0.0225(3) Uani 1 1 d . . . . .
P33 P 0.36681(6) 0.59945(4) 0.50318(6) 0.0223(3) Uani 1 1 d . . . . .
P33A P 0.13241(6) 0.90309(5) 0.49788(6) 0.0231(3) Uani 1 1 d . . . . .
P34 P 0.40538(6) 0.62466(5) 0.57733(6) 0.0242(3) Uani 1 1 d . . . . .
P34A P 0.09049(7) 0.88185(5) 0.42262(7) 0.0268(3) Uani 1 1 d . . . . .
P35 P 0.35878(6) 0.61838(5) 0.63277(6) 0.0256(3) Uani 1 1 d . . . . .
P35A P 0.13714(7) 0.88756(5) 0.36658(7) 0.0274(3) Uani 1 1 d . . . . .
P41 P 0.15891(6) 0.59888(4) 0.54734(6) 0.0213(3) Uani 1 1 d . . . . .
P41A P 0.33914(6) 0.90074(4) 0.45155(6) 0.0207(3) Uani 1 1 d . . . . .
P42 P 0.16138(6) 0.58515(4) 0.46702(6) 0.0232(3) Uani 1 1 d . . . . .
P42A P 0.33623(6) 0.91351(4) 0.53192(6) 0.0214(3) Uani 1 1 d . . . . .
P43 P 0.09851(7) 0.61188(5) 0.41372(6) 0.0263(3) Uani 1 1 d . . . . .
P43A P 0.39575(6) 0.88275(4) 0.58398(6) 0.0219(3) Uani 1 1 d . . . . .
P44 P 0.05765(6) 0.64394(5) 0.46217(7) 0.0249(3) Uani 1 1 d . . . . .
P44A P 0.43680(6) 0.85170(4) 0.53586(6) 0.0227(3) Uani 1 1 d . . . . .
P45 P 0.09613(6) 0.63633(4) 0.54369(6) 0.0216(3) Uani 1 1 d . . . . .
P45A P 0.40167(6) 0.86317(4) 0.45402(6) 0.0210(3) Uani 1 1 d . . . . .
P51 P 0.09365(6) 0.78483(4) 0.62289(6) 0.0208(3) Uani 1 1 d . . . . .
P51A P 0.40430(6) 0.71670(4) 0.37701(6) 0.0209(3) Uani 1 1 d . . . . .
P52 P 0.07655(6) 0.83149(4) 0.56623(6) 0.0230(3) Uani 1 1 d . . . . .
P52A P 0.42175(6) 0.67062(4) 0.43433(6) 0.0213(3) Uani 1 1 d . . . . .
P53 P 0.03300(7) 0.80873(5) 0.49241(6) 0.0266(3) Uani 1 1 d . . . . .
P53A P 0.46121(6) 0.69505(5) 0.50895(6) 0.0242(3) Uani 1 1 d . . . . .
P54 P 0.02465(7) 0.74665(5) 0.50242(6) 0.0252(3) Uani 1 1 d . . . . .
P54A P 0.46866(6) 0.75674(5) 0.49725(6) 0.0231(3) Uani 1 1 d . . . . .
P55 P 0.06364(6) 0.73230(4) 0.58231(6) 0.0225(3) Uani 1 1 d . . . . .
P55A P 0.43433(6) 0.76963(4) 0.41578(6) 0.0205(3) Uani 1 1 d . . . . .
P61 P 0.41909(6) 0.80505(4) 0.67934(6) 0.0239(3) Uani 1 1 d . . . . .
P62 P 0.38464(6) 0.76274(5) 0.72047(6) 0.0232(3) Uani 1 1 d . . . . .
P63 P 0.40482(6) 0.70595(5) 0.69771(6) 0.0245(3) Uani 1 1 d . . . . .
P64 P 0.45152(6) 0.71308(5) 0.64241(6) 0.0249(3) Uani 1 1 d . . . . .
P65 P 0.46025(6) 0.77447(5) 0.63111(6) 0.0247(3) Uani 1 1 d . . . . .
C11 C 0.1650(3) 0.66521(19) 0.8034(2) 0.0264(12) Uani 1 1 d . . . . .
C11A C 0.3413(3) 0.83765(19) 0.1959(2) 0.0277(12) Uani 1 1 d . . . . .
C12 C 0.2110(3) 0.6847(2) 0.8329(2) 0.0307(13) Uani 1 1 d . . . . .
C12A C 0.2973(2) 0.81929(19) 0.1640(2) 0.0269(12) Uani 1 1 d . . . . .
C13 C 0.2528(3) 0.6583(2) 0.8364(2) 0.0296(13) Uani 1 1 d . . . . .
C13A C 0.2555(3) 0.8458(2) 0.1591(2) 0.0278(12) Uani 1 1 d . . . . .
C14 C 0.2326(3) 0.62204(19) 0.8082(2) 0.0272(12) Uani 1 1 d . . . . .
C14A C 0.2739(2) 0.88148(18) 0.1888(2) 0.0254(11) Uani 1 1 d . . . . .
C15 C 0.1792(3) 0.62680(19) 0.7891(3) 0.0272(12) Uani 1 1 d . . . . .
C15A C 0.3266(3) 0.87681(19) 0.2106(2) 0.0273(12) Uani 1 1 d . . . . .
C16 C 0.1127(3) 0.6817(2) 0.7944(3) 0.0350(15) Uani 1 1 d . . . . .
H16A H 0.0986 0.6755 0.8257 0.052 Uiso 1 1 calc R U . . .
H16B H 0.0913 0.6698 0.7618 0.052 Uiso 1 1 calc R U . . .
H16C H 0.1138 0.7106 0.7899 0.052 Uiso 1 1 calc R U . . .
C16A C 0.3935(3) 0.8207(2) 0.2085(3) 0.0303(13) Uani 1 1 d . . . . .
H16D H 0.4103 0.8274 0.1794 0.045 Uiso 1 1 calc R U . . .
H16E H 0.3916 0.7917 0.2118 0.045 Uiso 1 1 calc R U . . .
H16F H 0.4129 0.8319 0.2428 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2142(3) 0.7248(2) 0.8599(3) 0.0369(15) Uani 1 1 d . . . . .
H17A H 0.2111 0.7215 0.8974 0.055 Uiso 1 1 calc R U . . .
H17B H 0.1866 0.7417 0.8403 0.055 Uiso 1 1 calc R U . . .
H17C H 0.2469 0.7371 0.8596 0.055 Uiso 1 1 calc R U . . .
C17A C 0.2959(3) 0.7794(2) 0.1373(3) 0.0362(15) Uani 1 1 d . . . . .
H17D H 0.3068 0.7821 0.1033 0.054 Uiso 1 1 calc R U . . .
H17E H 0.2613 0.7688 0.1298 0.054 Uiso 1 1 calc R U . . .
H17F H 0.3188 0.7611 0.1614 0.054 Uiso 1 1 calc R U . . .
C18 C 0.3067(3) 0.6654(3) 0.8651(3) 0.0422(17) Uani 1 1 d . . . . .
H18A H 0.3099 0.6636 0.9043 0.063 Uiso 1 1 calc R U . . .
H18B H 0.3171 0.6920 0.8559 0.063 Uiso 1 1 calc R U . . .
H18C H 0.3284 0.6453 0.8539 0.063 Uiso 1 1 calc R U . . .
C18A C 0.2027(3) 0.8394(3) 0.1270(3) 0.0385(16) Uani 1 1 d . . . . .
H18D H 0.1998 0.8488 0.0899 0.058 Uiso 1 1 calc R U . . .
H18E H 0.1790 0.8542 0.1436 0.058 Uiso 1 1 calc R U . . .
H18F H 0.1946 0.8109 0.1265 0.058 Uiso 1 1 calc R U . . .
C19 C 0.2626(3) 0.5853(2) 0.8040(3) 0.0337(14) Uani 1 1 d . . . . .
H19A H 0.2667 0.5698 0.8374 0.051 Uiso 1 1 calc R U . . .
H19B H 0.2961 0.5928 0.7987 0.051 Uiso 1 1 calc R U . . .
H19C H 0.2448 0.5693 0.7732 0.051 Uiso 1 1 calc R U . . .
C19A C 0.2439(3) 0.9180(2) 0.1915(3) 0.0354(15) Uani 1 1 d . . . . .
H19D H 0.2444 0.9349 0.1602 0.053 Uiso 1 1 calc R U . . .
H19E H 0.2587 0.9324 0.2250 0.053 Uiso 1 1 calc R U . . .
H19F H 0.2088 0.9107 0.1911 0.053 Uiso 1 1 calc R U . . .
C20 C 0.1447(3) 0.59582(19) 0.7616(3) 0.0342(15) Uani 1 1 d . . . . .
H20A H 0.1344 0.5789 0.7886 0.051 Uiso 1 1 calc R U . . .
H20B H 0.1620 0.5796 0.7393 0.051 Uiso 1 1 calc R U . . .
H20C H 0.1147 0.6082 0.7385 0.051 Uiso 1 1 calc R U . . .
C20A C 0.3617(3) 0.9076(2) 0.2418(3) 0.0316(13) Uani 1 1 d . . . . .
H20D H 0.3775 0.9226 0.2169 0.047 Uiso 1 1 calc R U . . .
H20E H 0.3880 0.8946 0.2693 0.047 Uiso 1 1 calc R U . . .
H20F H 0.3424 0.9259 0.2595 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2087(3) 0.92239(19) 0.7592(3) 0.0280(13) Uani 1 1 d . . . . .
C21A C 0.2946(3) 0.57537(18) 0.2425(3) 0.0282(12) Uani 1 1 d . . . . .
C22 C 0.2494(3) 0.90143(19) 0.7944(3) 0.0285(13) Uani 1 1 d . . . . .
C22A C 0.2537(3) 0.59366(19) 0.2070(2) 0.0297(13) Uani 1 1 d . . . . .
C23 C 0.2966(3) 0.91660(18) 0.7864(2) 0.0269(12) Uani 1 1 d . . . . .
C23A C 0.2080(3) 0.5765(2) 0.2169(3) 0.0303(13) Uani 1 1 d . . . . .
C24 C 0.2852(3) 0.94705(18) 0.7457(2) 0.0270(12) Uani 1 1 d . . . . .
C24A C 0.2213(3) 0.54843(19) 0.2594(2) 0.0277(12) Uani 1 1 d . . . . .
C25 C 0.2306(3) 0.95103(18) 0.7290(3) 0.0266(12) Uani 1 1 d . . . . .
C25A C 0.2749(3) 0.54717(18) 0.2747(3) 0.0294(13) Uani 1 1 d . . . . .
C26 C 0.1535(3) 0.9162(2) 0.7571(3) 0.0330(14) Uani 1 1 d . . . . .
H26A H 0.1447 0.9294 0.7881 0.050 Uiso 1 1 calc R U . . .
H26B H 0.1465 0.8876 0.7583 0.050 Uiso 1 1 calc R U . . .
H26C H 0.1331 0.9274 0.7233 0.050 Uiso 1 1 calc R U . . .
C26A C 0.3497(3) 0.5830(2) 0.2455(3) 0.0372(16) Uani 1 1 d . . . . .
H26D H 0.3578 0.5751 0.2113 0.056 Uiso 1 1 calc R U . . .
H26E H 0.3703 0.5674 0.2753 0.056 Uiso 1 1 calc R U . . .
H26F H 0.3569 0.6113 0.2519 0.056 Uiso 1 1 calc R U . . .
C27 C 0.2438(3) 0.8712(2) 0.8354(3) 0.0325(14) Uani 1 1 d . . . . .
H27A H 0.2473 0.8840 0.8707 0.049 Uiso 1 1 calc R U . . .
H27B H 0.2701 0.8508 0.8380 0.049 Uiso 1 1 calc R U . . .
H27C H 0.2103 0.8587 0.8245 0.049 Uiso 1 1 calc R U . . .
C27A C 0.2576(4) 0.6231(2) 0.1647(3) 0.0422(18) Uani 1 1 d . . . . .
H27D H 0.2543 0.6094 0.1299 0.063 Uiso 1 1 calc R U . . .
H27E H 0.2907 0.6363 0.1746 0.063 Uiso 1 1 calc R U . . .
H27F H 0.2306 0.6429 0.1616 0.063 Uiso 1 1 calc R U . . .
C28 C 0.3486(3) 0.9056(2) 0.8171(3) 0.0371(15) Uani 1 1 d . . . . .
H28A H 0.3575 0.9213 0.8506 0.056 Uiso 1 1 calc R U . . .
H28B H 0.3730 0.9111 0.7949 0.056 Uiso 1 1 calc R U . . .
H28C H 0.3495 0.8773 0.8262 0.056 Uiso 1 1 calc R U . . .
C28A C 0.1556(3) 0.5863(3) 0.1846(3) 0.0407(17) Uani 1 1 d . . . . .
H28D H 0.1493 0.5723 0.1498 0.061 Uiso 1 1 calc R U . . .
H28E H 0.1528 0.6150 0.1783 0.061 Uiso 1 1 calc R U . . .
H28F H 0.1306 0.5778 0.2047 0.061 Uiso 1 1 calc R U . . .
C29 C 0.3228(3) 0.9713(2) 0.7250(3) 0.0345(15) Uani 1 1 d . . . . .
H29A H 0.3341 0.9936 0.7496 0.052 Uiso 1 1 calc R U . . .
H29B H 0.3070 0.9815 0.6889 0.052 Uiso 1 1 calc R U . . .
H29C H 0.3520 0.9547 0.7229 0.052 Uiso 1 1 calc R U . . .
C29A C 0.1836(3) 0.5236(2) 0.2812(3) 0.0339(15) Uani 1 1 d . . . . .
H29D H 0.1762 0.4990 0.2600 0.051 Uiso 1 1 calc R U . . .
H29E H 0.1522 0.5387 0.2783 0.051 Uiso 1 1 calc R U . . .
H29F H 0.1981 0.5169 0.3192 0.051 Uiso 1 1 calc R U . . .
C30 C 0.2017(3) 0.98053(18) 0.6895(3) 0.0307(13) Uani 1 1 d . . . . .
H30A H 0.1956 1.0046 0.7088 0.046 Uiso 1 1 calc R U . . .
H30B H 0.1692 0.9689 0.6708 0.046 Uiso 1 1 calc R U . . .
H30C H 0.2214 0.9874 0.6629 0.046 Uiso 1 1 calc R U . . .
C30A C 0.3054(3) 0.51882(18) 0.3155(3) 0.0318(14) Uani 1 1 d . . . . .
H30D H 0.3091 0.4934 0.2979 0.048 Uiso 1 1 calc R U . . .
H30E H 0.2880 0.5144 0.3449 0.048 Uiso 1 1 calc R U . . .
H30F H 0.3391 0.5302 0.3305 0.048 Uiso 1 1 calc R U . . .
C31 C 0.4294(3) 0.5353(2) 0.6363(3) 0.0413(17) Uani 1 1 d . . . . .
C31A C 0.0719(3) 0.9726(2) 0.3690(3) 0.0388(16) Uani 1 1 d . . . . .
C32 C 0.4326(3) 0.5263(2) 0.5817(3) 0.0403(17) Uani 1 1 d . . . . .
C32A C 0.0699(3) 0.9804(2) 0.4239(3) 0.0407(17) Uani 1 1 d . . . . .
C33 C 0.3891(3) 0.5055(2) 0.5564(3) 0.0403(17) Uani 1 1 d . . . . .
C33A C 0.1166(3) 1.0002(2) 0.4498(3) 0.0387(16) Uani 1 1 d . . . . .
C34 C 0.3569(3) 0.50067(19) 0.5950(3) 0.0377(16) Uani 1 1 d . . . . .
C34A C 0.1470(3) 1.0043(2) 0.4111(3) 0.0383(16) Uani 1 1 d . . . . .
C35 C 0.3828(3) 0.5190(2) 0.6441(3) 0.0387(16) Uani 1 1 d . . . . .
C35A C 0.1203(3) 0.9869(2) 0.3615(3) 0.0397(17) Uani 1 1 d . . . . .
C36 C 0.4692(3) 0.5551(3) 0.6792(3) 0.0466(19) Uani 1 1 d . . . . .
H36A H 0.4927 0.5350 0.6987 0.070 Uiso 1 1 calc R U . . .
H36B H 0.4530 0.5690 0.7047 0.070 Uiso 1 1 calc R U . . .
H36C H 0.4880 0.5743 0.6622 0.070 Uiso 1 1 calc R U . . .
C36A C 0.0309(3) 0.9543(3) 0.3264(3) 0.0479(19) Uani 1 1 d . . . . .
H36D H 0.0422 0.9524 0.2925 0.072 Uiso 0.9 1 calc R U P . .
H36E H 0.0231 0.9277 0.3380 0.072 Uiso 0.9 1 calc R U P . .
H36F H 0.0004 0.9710 0.3208 0.072 Uiso 0.9 1 calc R U P . .
H36K H 0.0016 0.9483 0.3417 0.072 Uiso 0.1 1 calc R U P . .
H36L H 0.0207 0.9730 0.2962 0.072 Uiso 0.1 1 calc R U P . .
H36M H 0.0434 0.9297 0.3134 0.072 Uiso 0.1 1 calc R U P . .
C37 C 0.4774(3) 0.5363(3) 0.5584(4) 0.0452(19) Uani 1 1 d . . . . .
H37A H 0.5023 0.5147 0.5663 0.068 Uiso 1 1 calc R U . . .
H37B H 0.4931 0.5610 0.5746 0.068 Uiso 1 1 calc R U . . .
H37C H 0.4661 0.5396 0.5191 0.068 Uiso 1 1 calc R U . . .
C37A C 0.0265(3) 0.9725(3) 0.4488(4) 0.0467(19) Uani 1 1 d . . . . .
H37D H 0.0043 0.9958 0.4444 0.070 Uiso 1 1 calc R U . . .
H37E H 0.0391 0.9667 0.4874 0.070 Uiso 1 1 calc R U . . .
H37F H 0.0073 0.9495 0.4309 0.070 Uiso 1 1 calc R U . . .
C38 C 0.3781(4) 0.4886(2) 0.5005(4) 0.048(2) Uani 1 1 d . . . . .
H38A H 0.3910 0.4613 0.5018 0.072 Uiso 1 1 calc R U . . .
H38B H 0.3946 0.5049 0.4775 0.072 Uiso 1 1 calc R U . . .
H38C H 0.3413 0.4886 0.4854 0.072 Uiso 1 1 calc R U . . .
C38A C 0.1284(4) 1.0160(2) 0.5065(4) 0.050(2) Uani 1 1 d . . . . .
H38D H 0.1105 1.0412 0.5074 0.075 Uiso 1 1 calc R U . . .
H38E H 0.1650 1.0203 0.5188 0.075 Uiso 1 1 calc R U . . .
H38F H 0.1173 0.9968 0.5304 0.075 Uiso 1 1 calc R U . . .
C39 C 0.3088(4) 0.4784(2) 0.5851(3) 0.0452(19) Uani 1 1 d . . . . .
H39A H 0.3143 0.4527 0.6038 0.068 Uiso 1 1 calc R U . . .
H39B H 0.2963 0.4740 0.5461 0.068 Uiso 1 1 calc R U . . .
H39C H 0.2836 0.4937 0.5988 0.068 Uiso 1 1 calc R U . . .
C39A C 0.1970(3) 1.0242(2) 0.4202(4) 0.0425(17) Uani 1 1 d . . . . .
H39D H 0.1924 1.0531 0.4212 0.064 Uiso 1 1 calc R U . . .
H39E H 0.2133 1.0174 0.3907 0.064 Uiso 1 1 calc R U . . .
H39F H 0.2185 1.0153 0.4547 0.064 Uiso 1 1 calc R U . . .
C40 C 0.3640(4) 0.5204(2) 0.6955(3) 0.0423(18) Uani 1 1 d . . . . .
H40A H 0.3791 0.4985 0.7193 0.064 Uiso 1 1 calc R U . . .
H40B H 0.3270 0.5179 0.6868 0.064 Uiso 1 1 calc R U . . .
H40C H 0.3738 0.5458 0.7140 0.064 Uiso 1 1 calc R U . . .
C40A C 0.1361(4) 0.9846(3) 0.3079(3) 0.048(2) Uani 1 1 d . . . . .
H40D H 0.1159 1.0035 0.2823 0.073 Uiso 1 1 calc R U . . .
H40E H 0.1304 0.9576 0.2933 0.073 Uiso 1 1 calc R U . . .
H40F H 0.1721 0.9913 0.3136 0.073 Uiso 1 1 calc R U . . .
C41 C 0.0549(3) 0.53862(17) 0.5407(3) 0.0270(12) Uani 1 1 d . . . . .
C41A C 0.4464(2) 0.95829(17) 0.4636(3) 0.0248(11) Uani 1 1 d . . . . .
C42 C 0.0136(2) 0.55873(18) 0.5063(3) 0.0273(12) Uani 1 1 d . . . . .
C42A C 0.4868(2) 0.93749(18) 0.4991(3) 0.0246(11) Uani 1 1 d . . . . .
C43 C 0.0142(2) 0.54962(18) 0.4515(3) 0.0271(12) Uani 1 1 d . . . . .
C43A C 0.4847(2) 0.94584(17) 0.5540(2) 0.0235(11) Uani 1 1 d . . . . .
C44 C 0.0570(2) 0.52350(17) 0.4521(2) 0.0245(11) Uani 1 1 d . . . . .
C44A C 0.4429(2) 0.97221(18) 0.5520(3) 0.0262(12) Uani 1 1 d . . . . .
C45 C 0.0823(3) 0.51695(17) 0.5084(3) 0.0262(12) Uani 1 1 d . . . . .
C45A C 0.4188(2) 0.98013(16) 0.4964(3) 0.0254(12) Uani 1 1 d . . . . .
C46 C 0.0667(3) 0.53916(18) 0.6017(3) 0.0275(12) Uani 1 1 d . . . . .
H46A H 0.0458 0.5193 0.6146 0.041 Uiso 1 1 calc R U . . .
H46B H 0.0593 0.5656 0.6142 0.041 Uiso 1 1 calc R U . . .
H46C H 0.1027 0.5330 0.6159 0.041 Uiso 1 1 calc R U . . .
C46A C 0.4361(2) 0.95804(18) 0.4031(3) 0.0263(12) Uani 1 1 d . . . . .
H46D H 0.4540 0.9803 0.3908 0.039 Uiso 1 1 calc R U . . .
H46E H 0.3996 0.9608 0.3880 0.039 Uiso 1 1 calc R U . . .
H46F H 0.4480 0.9329 0.3908 0.039 Uiso 1 1 calc R U . . .
C47 C -0.0254(3) 0.58366(19) 0.5245(3) 0.0299(13) Uani 1 1 d . . . . .
H47A H -0.0512 0.5663 0.5338 0.045 Uiso 1 1 calc R U . . .
H47B H -0.0415 0.6017 0.4952 0.045 Uiso 1 1 calc R U . . .
H47C H -0.0089 0.5992 0.5564 0.045 Uiso 1 1 calc R U . . .
C47A C 0.5260(3) 0.91179(19) 0.4817(3) 0.0304(13) Uani 1 1 d . . . . .
H47D H 0.5534 0.9286 0.4749 0.046 Uiso 1 1 calc R U . . .
H47E H 0.5101 0.8974 0.4485 0.046 Uiso 1 1 calc R U . . .
H47F H 0.5399 0.8927 0.5105 0.046 Uiso 1 1 calc R U . . .
C48 C -0.0235(3) 0.5641(2) 0.4011(3) 0.0316(13) Uani 1 1 d . . . . .
H48A H -0.0555 0.5497 0.3972 0.047 Uiso 1 1 calc R U . . .
H48B H -0.0097 0.5593 0.3692 0.047 Uiso 1 1 calc R U . . .
H48C H -0.0295 0.5926 0.4044 0.047 Uiso 1 1 calc R U . . .
C48A C 0.5210(3) 0.9310(2) 0.6040(3) 0.0302(13) Uani 1 1 d . . . . .
H48D H 0.5493 0.9497 0.6143 0.045 Uiso 1 1 calc R U . . .
H48E H 0.5340 0.9049 0.5967 0.045 Uiso 1 1 calc R U . . .
H48F H 0.5034 0.9287 0.6335 0.045 Uiso 1 1 calc R U . . .
C49 C 0.0717(3) 0.50533(19) 0.4037(3) 0.0300(13) Uani 1 1 d . . . . .
H49A H 0.0565 0.4788 0.3970 0.045 Uiso 1 1 calc R U . . .
H49B H 0.1087 0.5031 0.4108 0.045 Uiso 1 1 calc R U . . .
H49C H 0.0594 0.5222 0.3719 0.045 Uiso 1 1 calc R U . . .
C49A C 0.4277(3) 0.98957(19) 0.6011(3) 0.0310(13) Uani 1 1 d . . . . .
H49D H 0.4471 1.0139 0.6124 0.046 Uiso 1 1 calc R U . . .
H49E H 0.4348 0.9702 0.6308 0.046 Uiso 1 1 calc R U . . .
H49F H 0.3914 0.9958 0.5919 0.046 Uiso 1 1 calc R U . . .
C50 C 0.1281(3) 0.49162(18) 0.5280(3) 0.0271(12) Uani 1 1 d . . . . .
H50A H 0.1175 0.4648 0.5357 0.041 Uiso 1 1 calc R U . . .
H50B H 0.1491 0.5032 0.5611 0.041 Uiso 1 1 calc R U . . .
H50C H 0.1477 0.4903 0.5000 0.041 Uiso 1 1 calc R U . . .
C50A C 0.3748(2) 1.00680(18) 0.4764(3) 0.0286(13) Uani 1 1 d . . . . .
H50D H 0.3869 1.0333 0.4693 0.043 Uiso 1 1 calc R U . . .
H50E H 0.3546 1.0088 0.5037 0.043 Uiso 1 1 calc R U . . .
H50F H 0.3537 0.9959 0.4428 0.043 Uiso 1 1 calc R U . . .
C51 C -0.0697(3) 0.7948(2) 0.5450(3) 0.0308(13) Uani 1 1 d . . . . .
C51A C 0.5679(2) 0.70850(19) 0.4613(2) 0.0249(11) Uani 1 1 d . . . . .
C52 C -0.0480(3) 0.8299(2) 0.5746(3) 0.0323(14) Uani 1 1 d . . . . .
C52A C 0.5480(2) 0.67302(19) 0.4329(3) 0.0271(12) Uani 1 1 d . . . . .
C53 C -0.0239(2) 0.81754(19) 0.6278(3) 0.0264(12) Uani 1 1 d . . . . .
C53A C 0.5249(3) 0.6838(2) 0.3784(3) 0.0299(13) Uani 1 1 d . . . . .
C54 C -0.0299(2) 0.77546(19) 0.6321(2) 0.0250(11) Uani 1 1 d . . . . .
C54A C 0.5299(2) 0.72640(18) 0.3723(2) 0.0239(11) Uani 1 1 d . . . . .
C55 C -0.0582(2) 0.76148(19) 0.5804(3) 0.0272(12) Uani 1 1 d . . . . .
C55A C 0.5576(2) 0.74123(19) 0.4229(3) 0.0276(12) Uani 1 1 d . . . . .
C56 C -0.0998(3) 0.7931(3) 0.4877(3) 0.0403(17) Uani 1 1 d . . . . .
H56A H -0.1025 0.8199 0.4720 0.060 Uiso 0.9 1 calc R U P . .
H56B H -0.0828 0.7755 0.4667 0.060 Uiso 0.9 1 calc R U P . .
H56C H -0.1338 0.7829 0.4869 0.060 Uiso 0.9 1 calc R U P . .
H56K H -0.1102 0.7656 0.4784 0.060 Uiso 0.1 1 calc R U P . .
H56L H -0.1299 0.8100 0.4837 0.060 Uiso 0.1 1 calc R U P . .
H56M H -0.0789 0.8026 0.4635 0.060 Uiso 0.1 1 calc R U P . .
C56A C 0.5973(3) 0.7113(2) 0.5191(3) 0.0345(14) Uani 1 1 d . . . . .
H56D H 0.6337 0.7094 0.5205 0.052 Uiso 1 1 calc R U . . .
H56E H 0.5873 0.6894 0.5400 0.052 Uiso 1 1 calc R U . . .
H56F H 0.5900 0.7367 0.5345 0.052 Uiso 1 1 calc R U . . .
C57 C -0.0527(3) 0.8716(2) 0.5531(3) 0.0410(17) Uani 1 1 d . . . . .
H57A H -0.0844 0.8834 0.5582 0.062 Uiso 1 1 calc R U . . .
H57B H -0.0531 0.8712 0.5144 0.062 Uiso 1 1 calc R U . . .
H57C H -0.0239 0.8874 0.5725 0.062 Uiso 1 1 calc R U . . .
C57A C 0.5522(3) 0.6321(2) 0.4569(3) 0.0373(15) Uani 1 1 d . . . . .
H57D H 0.5822 0.6188 0.4498 0.056 Uiso 1 1 calc R U . . .
H57E H 0.5218 0.6167 0.4406 0.056 Uiso 1 1 calc R U . . .
H57F H 0.5555 0.6340 0.4961 0.056 Uiso 1 1 calc R U . . .
C58 C 0.0016(3) 0.84456(19) 0.6726(3) 0.0288(12) Uani 1 1 d . . . . .
H58A H -0.0207 0.8488 0.6975 0.043 Uiso 1 1 calc R U . . .
H58B H 0.0087 0.8701 0.6573 0.043 Uiso 1 1 calc R U . . .
H58C H 0.0335 0.8325 0.6922 0.043 Uiso 1 1 calc R U . . .
C58A C 0.5011(3) 0.6554(2) 0.3342(3) 0.0331(14) Uani 1 1 d . . . . .
H58D H 0.5273 0.6450 0.3168 0.050 Uiso 1 1 calc R U . . .
H58E H 0.4752 0.6693 0.3072 0.050 Uiso 1 1 calc R U . . .
H58F H 0.4855 0.6333 0.3496 0.050 Uiso 1 1 calc R U . . .
C59 C -0.0102(3) 0.75078(19) 0.6816(3) 0.0270(12) Uani 1 1 d . . . . .
H59A H -0.0346 0.7512 0.7047 0.040 Uiso 1 1 calc R U . . .
H59B H 0.0223 0.7616 0.7017 0.040 Uiso 1 1 calc R U . . .
H59C H -0.0053 0.7233 0.6708 0.040 Uiso 1 1 calc R U . . .
C59A C 0.5117(3) 0.7493(2) 0.3221(2) 0.0273(12) Uani 1 1 d . . . . .
H59D H 0.5389 0.7512 0.3025 0.041 Uiso 1 1 calc R U . . .
H59E H 0.5019 0.7761 0.3310 0.041 Uiso 1 1 calc R U . . .
H59F H 0.4823 0.7358 0.2993 0.041 Uiso 1 1 calc R U . . .
C60 C -0.0755(3) 0.7189(2) 0.5676(3) 0.0334(14) Uani 1 1 d . . . . .
H60A H -0.1095 0.7154 0.5741 0.050 Uiso 1 1 calc R U . . .
H60B H -0.0518 0.7007 0.5908 0.050 Uiso 1 1 calc R U . . .
H60C H -0.0764 0.7131 0.5295 0.050 Uiso 1 1 calc R U . . .
C60A C 0.5746(3) 0.7829(2) 0.4359(3) 0.0299(13) Uani 1 1 d . . . . .
H60D H 0.6093 0.7862 0.4312 0.045 Uiso 1 1 calc R U . . .
H60E H 0.5738 0.7889 0.4736 0.045 Uiso 1 1 calc R U . . .
H60F H 0.5519 0.8012 0.4116 0.045 Uiso 1 1 calc R U . . .
C61 C 0.5495(2) 0.7450(2) 0.7422(2) 0.0269(11) Uani 1 1 d . . . . .
C62 C 0.5362(2) 0.78406(18) 0.7577(2) 0.0251(11) Uani 1 1 d . . . . .
C63 C 0.5045(2) 0.77985(19) 0.7949(2) 0.0254(11) Uani 1 1 d . . . . .
C64 C 0.4985(2) 0.73758(19) 0.8035(2) 0.0256(11) Uani 1 1 d . . . . .
C65 C 0.5260(2) 0.71646(18) 0.7703(2) 0.0255(11) Uani 1 1 d . . . . .
C66 C 0.5838(3) 0.7358(2) 0.7052(3) 0.0308(12) Uani 1 1 d . . . . .
H66A H 0.6182 0.7309 0.7267 0.046 Uiso 1 1 calc R U . . .
H66B H 0.5842 0.7584 0.6809 0.046 Uiso 1 1 calc R U . . .
H66C H 0.5713 0.7121 0.6837 0.046 Uiso 1 1 calc R U . . .
C67 C 0.5539(3) 0.8232(2) 0.7392(3) 0.0315(13) Uani 1 1 d . . . . .
H67A H 0.5846 0.8320 0.7651 0.047 Uiso 1 1 calc R U . . .
H67B H 0.5272 0.8432 0.7370 0.047 Uiso 1 1 calc R U . . .
H67C H 0.5613 0.8199 0.7034 0.047 Uiso 1 1 calc R U . . .
C68 C 0.4838(3) 0.8123(2) 0.8232(3) 0.0329(13) Uani 1 1 d . . . . .
H68A H 0.4631 0.8008 0.8464 0.049 Uiso 0.9 1 calc R U P . .
H68B H 0.5118 0.8276 0.8454 0.049 Uiso 0.9 1 calc R U P . .
H68C H 0.4626 0.8299 0.7963 0.049 Uiso 0.9 1 calc R U P . .
H68K H 0.4952 0.8380 0.8123 0.049 Uiso 0.1 1 calc R U P . .
H68L H 0.4466 0.8113 0.8134 0.049 Uiso 0.1 1 calc R U P . .
H68M H 0.4957 0.8090 0.8624 0.049 Uiso 0.1 1 calc R U P . .
C69 C 0.4688(2) 0.7198(2) 0.8402(3) 0.0300(12) Uani 1 1 d . . . . .
H69A H 0.4539 0.7410 0.8580 0.045 Uiso 0.9 1 calc R U P . .
H69B H 0.4416 0.7031 0.8191 0.045 Uiso 0.9 1 calc R U P . .
H69C H 0.4912 0.7034 0.8677 0.045 Uiso 0.9 1 calc R U P . .
H69K H 0.4705 0.6907 0.8385 0.045 Uiso 0.1 1 calc R U P . .
H69L H 0.4829 0.7286 0.8775 0.045 Uiso 0.1 1 calc R U P . .
H69M H 0.4333 0.7283 0.8288 0.045 Uiso 0.1 1 calc R U P . .
C70 C 0.5300(3) 0.6724(2) 0.7663(3) 0.0312(12) Uani 1 1 d . . . . .
H70A H 0.5598 0.6631 0.7930 0.047 Uiso 1 1 calc R U . . .
H70B H 0.5333 0.6653 0.7298 0.047 Uiso 1 1 calc R U . . .
H70C H 0.4994 0.6600 0.7733 0.047 Uiso 1 1 calc R U . . .
C1S C 0.2107(5) 0.8111(4) 0.9348(5) 0.047(3) Uiso 0.7 1 d . . P . .
H1SA H 0.1814 0.7996 0.9086 0.056 Uiso 0.7 1 calc R U P L 1
H1SB H 0.2387 0.8149 0.9161 0.056 Uiso 0.7 1 calc R U P L 1
Cl11 Cl 0.2296(3) 0.7798(2) 0.9888(3) 0.0448(13) Uiso 0.3 1 d . . P M 1
Cl12 Cl 0.1929(3) 0.8595(3) 0.9598(3) 0.0387(13) Uiso 0.3 1 d . . P M 1
H1SC H 0.2221 0.7908 0.9619 0.046 Uiso 0.4 1 d . U P N 2
C1SA C 0.1987(6) 0.8442(5) 0.9609(6) 0.022(3) Uiso 0.4 1 d . . P M 2
N1S N 0.1926(7) 0.8732(6) 0.9758(8) 0.041(4) Uiso 0.4 1 d . . P M 2
C2S C 0.3208(4) 0.8884(3) 1.0366(4) 0.060(3) Uani 1 1 d . . . . .
H2SA H 0.3081 0.9160 1.0296 0.072 Uiso 1 1 calc R U . . .
H2SB H 0.2940 0.8724 1.0471 0.072 Uiso 1 1 calc R U . . .
Cl21 Cl 0.33566(13) 0.86801(13) 0.97650(14) 0.0884(11) Uani 1 1 d . . . . .
Cl22 Cl 0.37547(10) 0.88816(8) 1.08896(10) 0.0590(6) Uani 1 1 d . . . . .
C3S C 0.5043(7) 1.0493(4) 0.7563(9) 0.048(4) Uani 0.5 1 d . . P . .
H3SA H 0.5183 1.0663 0.7881 0.058 Uiso 0.5 1 calc R U P . .
H3SB H 0.4911 1.0668 0.7248 0.058 Uiso 0.5 1 calc R U P . .
Cl31 Cl 0.55463(15) 1.01674(13) 0.74207(18) 0.0469(9) Uani 0.5 1 d . . P . .
Cl32 Cl 0.45678(15) 1.02117(11) 0.76882(18) 0.0431(8) Uani 0.5 1 d . . P . .
C41S C -0.0214(11) 1.0633(9) 0.2597(12) 0.047(6) Uiso 0.3 1 d . . P O 1
H41A H -0.0346 1.0895 0.2680 0.056 Uiso 0.3 1 calc R U P O 1
H41B H -0.0404 1.0431 0.2755 0.056 Uiso 0.3 1 calc R U P O 1
Cl41 Cl 0.0378(4) 1.0611(3) 0.2963(5) 0.071(2) Uiso 0.3 1 d . . P O 1
Cl42 Cl -0.0430(3) 1.0574(2) 0.1848(3) 0.0422(13) Uiso 0.3 1 d . . P O 1
C42S C -0.0024(7) 1.0550(5) 0.2813(7) 0.008(3) Uiso 0.25 1 d . . P P 2
H42A H -0.0257 1.0759 0.2883 0.009 Uiso 0.25 1 calc R U P P 2
H42B H -0.0154 1.0298 0.2933 0.009 Uiso 0.25 1 calc R U P P 2
Cl43 Cl 0.0511(4) 1.0634(3) 0.3292(4) 0.0525(19) Uiso 0.25 1 d . . P P 2
Cl44 Cl -0.0183(5) 1.0508(4) 0.2093(5) 0.069(3) Uiso 0.25 1 d . . P P 2
C5S C 0.1774(9) 0.6110(6) 0.9572(12) 0.077(10) Uani 0.5 1 d . . P Q 1
H5S1 H 0.2021 0.6290 0.9462 0.092 Uiso 0.5 1 calc R U P Q 1
H5S2 H 0.1930 0.5843 0.9631 0.092 Uiso 0.5 1 calc R U P Q 1
Cl51 Cl 0.1657(2) 0.6282(2) 1.0188(2) 0.0724(17) Uani 0.5 1 d . . P Q 1
Cl52 Cl 0.1256(2) 0.60831(17) 0.9067(2) 0.0438(10) Uani 0.5 1 d . . P Q 1
C5SA C 0.1902(14) 0.6160(12) 0.9566(13) 0.013(7) Uiso 0.15 1 d D . P R 2
H5S3 H 0.2074 0.6419 0.9561 0.016 Uiso 0.15 1 calc R U P R 2
H5S4 H 0.2088 0.5960 0.9399 0.016 Uiso 0.15 1 calc R U P R 2
Cl53 Cl 0.1932(8) 0.6022(6) 1.0245(8) 0.071(5) Uiso 0.15 1 d D . P R 2
Cl54 Cl 0.1325(9) 0.6194(7) 0.9204(9) 0.058(6) Uiso 0.15 1 d D . P R 2
N6S N 0.3103(7) 0.6243(6) 1.0223(8) 0.058(4) Uiso 0.5 1 d . . P S 1
C61S C 0.3075(7) 0.6442(5) 1.0416(7) 0.044(3) Uiso 0.5 1 d . . P S 1
C62S C 0.3026(7) 0.6848(5) 1.0710(7) 0.044(3) Uiso 0.5 1 d . . P S 1
H62A H 0.3339 0.7002 1.0744 0.066 Uiso 0.5 1 calc R U P S 1
H62B H 0.2970 0.6795 1.1072 0.066 Uiso 0.5 1 calc R U P S 1
H62C H 0.2739 0.6999 1.0498 0.066 Uiso 0.5 1 calc R U P S 1


_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
Cr1 C13I 2.189(6) . ?
Cr1 C12I 2.192(6) . ?
Cr1 C14I 2.193(6) . ?
Cr1 C11I 2.194(6) . ?
Cr1 C15I 2.202(6) . ?
Cr1 As2 2.4923(10) . ?
Cr1 As3 2.4948(10) . ?
Cr1 As1 2.4956(11) . ?
Cr1 As4 2.5013(11) . ?
Cr1 As5 2.5017(11) . ?
Cr1 Cr2 2.7462(12) . ?
Cr2 C21I 2.174(7) . ?
Cr2 C22I 2.189(7) . ?
Cr2 C24I 2.191(7) . ?
Cr2 C25I 2.193(6) . ?
Cr2 C23I 2.195(7) . ?
Cr2 As2 2.4971(11) . ?
Cr2 As1 2.4978(10) . ?
Cr2 As3 2.4984(10) . ?
Cr2 As4 2.5050(10) . ?
Cr2 As5 2.5053(10) . ?
As1 As5 2.4520(9) . ?
As1 As2 2.4603(9) . ?
As2 As3 2.4602(9) . ?
As3 As4 2.4502(9) . ?
As4 As5 2.4496(9) . ?
C11I C12I 1.411(8) . ?
C11I C15I 1.422(8) . ?
C11I H11I 1.0000 . ?
C12I C13I 1.430(8) . ?
C12I H12I 1.0000 . ?
C13I C14I 1.410(8) . ?
C13I H13I 1.0000 . ?
C14I C15I 1.413(8) . ?
C14I H14I 1.0000 . ?
C15I H15I 1.0000 . ?
C21I C22I 1.381(12) . ?
C21I C24I 1.405(12) . ?
C21I H21I 1.0000 . ?
C22I C23I 1.402(12) . ?
C22I H22I 1.0000 . ?
C23I C25I 1.390(11) . ?
C23I H23I 1.0000 . ?
C24I C25I 1.411(12) . ?
C24I H24I 1.0000 . ?
C25I H25I 1.0000 . ?
Cu1 P55 2.3130(17) . ?
Cu1 P45 2.3149(16) . ?
Cu1 P14 2.3209(18) . ?
Cu1 Br1 2.3500(9) . ?
Cu2 P13 2.3010(17) . ?
Cu2 P21 2.3065(16) . ?
Cu2 P51 2.3089(17) . ?
Cu2 Br2 2.3495(9) . ?
Cu3 P15 2.2890(16) . ?
Cu3 P41 2.2909(18) . ?
Cu3 P31 2.2941(17) . ?
Cu3 Br3 2.3339(9) . ?
Cu4 P52A 2.3064(17) . ?
Cu4 P24A 2.3083(18) . ?
Cu4 P33 2.3123(16) . ?
Cu4 Br4 2.3444(9) . ?
Cu5 P25A 2.3048(16) . ?
Cu5 P42 2.3111(17) . ?
Cu5 P32 2.3209(19) . ?
Cu5 Br5 2.3490(9) . ?
Cu8 P61 2.3009(17) . ?
Cu8 P23 2.3042(17) . ?
Cu8 P43A 2.3176(17) . ?
Cu8 Br8 2.3289(10) . ?
Cu1A P55A 2.2977(16) . ?
Cu1A P45A 2.2997(16) . ?
Cu1A P14A 2.3161(18) . ?
Cu1A Br1A 2.3492(9) . ?
Cu2A P13A 2.3119(17) . ?
Cu2A P21A 2.3163(16) . ?
Cu2A P51A 2.3264(17) . ?
Cu2A Br2A 2.3501(9) . ?
Cu3A P31A 2.3027(17) . ?
Cu3A P41A 2.3099(17) . ?
Cu3A P15A 2.3104(16) . ?
Cu3A Br3A 2.3402(9) . ?
Cu4A P33A 2.3071(17) . ?
Cu4A P52 2.3084(17) . ?
Cu4A P24 2.3152(18) . ?
Cu4A Br4A 2.3466(10) . ?
Cu5A P32A 2.3001(18) . ?
Cu5A P25 2.3020(16) . ?
Cu5A P42A 2.3061(17) . ?
Cu5A Br5A 2.3453(9) . ?
Cu6 P65 2.2941(17) . ?
Cu6 P44A 2.3011(19) . ?
Cu6 P54A 2.3136(18) . ?
Cu6 Br6V 2.3336(12) . ?
Cl6V C6V 1.66(4) . ?
C6V Cl6W 1.64(8) . ?
C6V H6VA 0.9900 . ?
C6V H6VB 0.9900 . ?
Cu7V P64 2.2849(18) . ?
Cu7V P53A 2.2974(18) . ?
Cu7V P34 2.3160(19) . ?
Cu7V Br7V 2.3434(13) . ?
Cu7V Cl7V 2.619(12) . ?
Br7V Cl7V 0.940(13) . ?
Br7V C7V 1.9593(8) . ?
Cl7V C7V 1.694(11) . ?
C7V Cl7W 1.48(3) . ?
C7V Cl7U 1.65(3) . ?
C7V H7VA 0.9600 . ?
C7V H7VB 0.9601 . ?
C7V H7VC 0.9600 . ?
C7V H7VD 0.9601 . ?
Cu9 P63 2.2749(18) . ?
Cu9 P35 2.2975(19) . ?
Cu9 P11 2.3151(19) . ?
Cu9 Br9V 2.3417(12) . ?
Cl9V C9V 1.72(4) . ?
C9V Cl9W 1.66(9) . ?
C9V H9VA 0.9900 . ?
C9V H9VB 0.9900 . ?
Cu10 P62 2.3062(16) . ?
Cu10 P22 2.3178(17) . ?
Cu10 P12 2.3188(17) . ?
Cu10 Br10 2.342(2) . ?
Cl1V C10V 1.71(5) . ?
C10V Cl1W 1.71(5) . ?
C10V H10A 0.9900 . ?
C10V H10B 0.9900 . ?
Fe1 C12 2.082(6) . ?
Fe1 C11 2.097(6) . ?
Fe1 C14 2.102(6) . ?
Fe1 C15 2.108(6) . ?
Fe1 C13 2.108(6) . ?
Fe1 P13 2.3588(17) . ?
Fe1 P15 2.3633(17) . ?
Fe1 P12 2.3696(17) . ?
Fe1 P11 2.3704(18) . ?
Fe1 P14 2.3823(18) . ?
Fe2 C21 2.097(6) . ?
Fe2 C22 2.099(6) . ?
Fe2 C24 2.108(6) . ?
Fe2 C25 2.110(6) . ?
Fe2 C23 2.115(6) . ?
Fe2 P23 2.3513(17) . ?
Fe2 P22 2.3544(17) . ?
Fe2 P25 2.3578(16) . ?
Fe2 P21 2.3658(16) . ?
Fe2 P24 2.3796(18) . ?
Fe3 C31 2.082(8) . ?
Fe3 C32 2.092(7) . ?
Fe3 C33 2.096(7) . ?
Fe3 C35 2.099(7) . ?
Fe3 C34 2.104(6) . ?
Fe3 P33 2.3563(17) . ?
Fe3 P31 2.3567(18) . ?
Fe3 P34 2.3617(18) . ?
Fe3 P35 2.3659(19) . ?
Fe3 P32 2.377(2) . ?
Fe4 C41 2.093(6) . ?
Fe4 C42 2.096(6) . ?
Fe4 C45 2.102(6) . ?
Fe4 C43 2.105(6) . ?
Fe4 C44 2.108(6) . ?
Fe4 P41 2.3493(18) . ?
Fe4 P42 2.3622(17) . ?
Fe4 P45 2.3669(17) . ?
Fe4 P43 2.3776(17) . ?
Fe4 P44 2.3779(18) . ?
Fe5 C53 2.085(6) . ?
Fe5 C54 2.086(6) . ?
Fe5 C55 2.091(6) . ?
Fe5 C52 2.105(6) . ?
Fe5 C51 2.107(7) . ?
Fe5 P51 2.3468(18) . ?
Fe5 P55 2.3622(18) . ?
Fe5 P52 2.3624(17) . ?
Fe5 P53 2.3670(17) . ?
Fe5 P54 2.3691(17) . ?
Fe6 C62 2.084(6) . ?
Fe6 C61 2.088(6) . ?
Fe6 C63 2.089(6) . ?
Fe6 C65 2.096(6) . ?
Fe6 C64 2.108(6) . ?
Fe6 P61 2.3492(17) . ?
Fe6 P63 2.3519(18) . ?
Fe6 P62 2.3562(17) . ?
Fe6 P65 2.3574(17) . ?
Fe6 P64 2.3598(17) . ?
Fe1A C11A 2.098(6) . ?
Fe1A C14A 2.102(6) . ?
Fe1A C12A 2.102(6) . ?
Fe1A C15A 2.109(6) . ?
Fe1A C13A 2.110(6) . ?
Fe1A P14A 2.3436(17) . ?
Fe1A P15A 2.3668(17) . ?
Fe1A P11A 2.3730(17) . ?
Fe1A P13A 2.3733(17) . ?
Fe1A P12A 2.3757(18) . ?
Fe2A C21A 2.082(6) . ?
Fe2A C25A 2.084(6) . ?
Fe2A C24A 2.095(6) . ?
Fe2A C22A 2.099(6) . ?
Fe2A C23A 2.108(6) . ?
Fe2A P24A 2.3450(18) . ?
Fe2A P25A 2.3497(16) . ?
Fe2A P22A 2.3638(18) . ?
Fe2A P23A 2.3646(18) . ?
Fe2A P21A 2.3755(16) . ?
Fe3A C35A 2.082(7) . ?
Fe3A C31A 2.099(7) . ?
Fe3A C32A 2.102(8) . ?
Fe3A C33A 2.103(7) . ?
Fe3A C34A 2.107(7) . ?
Fe3A P32A 2.3434(19) . ?
Fe3A P33A 2.3585(17) . ?
Fe3A P34A 2.3688(18) . ?
Fe3A P31A 2.3718(19) . ?
Fe3A P35A 2.3749(19) . ?
Fe4A C44A 2.094(6) . ?
Fe4A C42A 2.096(6) . ?
Fe4A C41A 2.098(6) . ?
Fe4A C43A 2.099(6) . ?
Fe4A C45A 2.103(6) . ?
Fe4A P42A 2.3545(17) . ?
Fe4A P43A 2.3582(17) . ?
Fe4A P44A 2.3650(17) . ?
Fe4A P45A 2.3672(16) . ?
Fe4A P41A 2.3878(18) . ?
Fe5A C54A 2.094(6) . ?
Fe5A C53A 2.096(6) . ?
Fe5A C51A 2.106(6) . ?
Fe5A C52A 2.111(6) . ?
Fe5A C55A 2.120(6) . ?
Fe5A P55A 2.3514(17) . ?
Fe5A P52A 2.3564(17) . ?
Fe5A P53A 2.3593(17) . ?
Fe5A P54A 2.3599(17) . ?
Fe5A P51A 2.3871(18) . ?
P11 P15 2.105(2) . ?
P11 P12 2.109(2) . ?
P11A P15A 2.110(2) . ?
P11A P12A 2.127(2) . ?
P12 P13 2.108(2) . ?
P12A P13A 2.106(2) . ?
P13 P14 2.104(2) . ?
P13A P14A 2.107(2) . ?
P14 P15 2.107(2) . ?
P14A P15A 2.107(2) . ?
P21 P24 2.103(2) . ?
P21 P22 2.105(2) . ?
P21A P24A 2.103(2) . ?
P21A P22A 2.111(2) . ?
P22 P23 2.109(2) . ?
P22A P23A 2.124(2) . ?
P23 P25 2.111(2) . ?
P23A P25A 2.105(2) . ?
P24 P25 2.107(2) . ?
P24A P25A 2.106(2) . ?
P31 P32 2.097(2) . ?
P31 P35 2.109(2) . ?
P31A P32A 2.101(2) . ?
P31A P35A 2.109(2) . ?
P32 P33 2.104(2) . ?
P32A P33A 2.107(2) . ?
P33 P34 2.107(2) . ?
P33A P34A 2.108(2) . ?
P34 P35 2.106(2) . ?
P34A P35A 2.117(2) . ?
P41 P45 2.101(2) . ?
P41 P42 2.105(2) . ?
P41A P45A 2.102(2) . ?
P41A P42A 2.103(2) . ?
P42 P43 2.115(2) . ?
P42A P43A 2.105(2) . ?
P43 P44 2.127(2) . ?
P43A P44A 2.108(2) . ?
P44 P45 2.105(2) . ?
P44A P45A 2.110(2) . ?
P51 P52 2.106(2) . ?
P51 P55 2.110(2) . ?
P51A P52A 2.102(2) . ?
P51A P55A 2.104(2) . ?
P52 P53 2.113(2) . ?
P52A P53A 2.113(2) . ?
P53 P54 2.121(2) . ?
P53A P54A 2.111(2) . ?
P54 P55 2.114(2) . ?
P54A P55A 2.106(2) . ?
P61 P65 2.104(2) . ?
P61 P62 2.105(2) . ?
P62 P63 2.103(2) . ?
P63 P64 2.108(2) . ?
P64 P65 2.105(2) . ?
C11 C15 1.418(9) . ?
C11 C12 1.453(10) . ?
C11 C16 1.488(10) . ?
C11A C12A 1.418(10) . ?
C11A C15A 1.449(9) . ?
C11A C16A 1.490(9) . ?
C12 C13 1.427(10) . ?
C12 C17 1.504(9) . ?
C12A C13A 1.423(9) . ?
C12A C17A 1.500(9) . ?
C13 C14 1.453(9) . ?
C13 C18 1.491(11) . ?
C13A C14A 1.442(9) . ?
C13A C18A 1.488(10) . ?
C14 C15 1.424(10) . ?
C14 C19 1.495(9) . ?
C14A C15A 1.416(9) . ?
C14A C19A 1.482(9) . ?
C15 C20 1.464(10) . ?
C15A C20A 1.502(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 C22 1.434(10) . ?
C21 C25 1.441(9) . ?
C21 C26 1.500(10) . ?
C21A C22A 1.400(10) . ?
C21A C25A 1.431(9) . ?
C21A C26A 1.498(10) . ?
C22 C23 1.433(9) . ?
C22 C27 1.487(9) . ?
C22A C23A 1.439(10) . ?
C22A C27A 1.481(10) . ?
C23 C24 1.435(9) . ?
C23 C28 1.490(10) . ?
C23A C24A 1.415(10) . ?
C23A C28A 1.501(11) . ?
C24 C25 1.446(10) . ?
C24 C29 1.492(9) . ?
C24A C25A 1.414(10) . ?
C24A C29A 1.518(9) . ?
C25 C30 1.497(10) . ?
C25A C30A 1.507(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31 C35 1.431(11) . ?
C31 C32 1.439(12) . ?
C31 C36 1.500(13) . ?
C31A C32A 1.429(12) . ?
C31A C35A 1.450(11) . ?
C31A C36A 1.492(12) . ?
C32 C33 1.391(12) . ?
C32 C37 1.508(12) . ?
C32A C33A 1.446(12) . ?
C32A C37A 1.482(12) . ?
C33 C34 1.462(11) . ?
C33 C38 1.494(12) . ?
C33A C34A 1.425(11) . ?
C33A C38A 1.496(12) . ?
C34 C35 1.421(12) . ?
C34 C39 1.475(12) . ?
C34A C35A 1.424(12) . ?
C34A C39A 1.481(11) . ?
C35 C40 1.505(11) . ?
C35A C40A 1.519(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C36A H36K 0.9800 . ?
C36A H36L 0.9800 . ?
C36A H36M 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41 C42 1.422(10) . ?
C41 C45 1.427(9) . ?
C41 C46 1.504(9) . ?
C41A C42A 1.429(9) . ?
C41A C45A 1.442(8) . ?
C41A C46A 1.495(9) . ?
C42 C43 1.427(9) . ?
C42 C47 1.502(9) . ?
C42A C43A 1.435(9) . ?
C42A C47A 1.511(9) . ?
C43 C44 1.452(9) . ?
C43 C48 1.520(10) . ?
C43A C44A 1.430(9) . ?
C43A C48A 1.498(9) . ?
C44 C45 1.453(9) . ?
C44 C49 1.503(8) . ?
C44A C45A 1.435(10) . ?
C44A C49A 1.515(9) . ?
C45 C50 1.491(9) . ?
C45A C50A 1.485(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51 C55 1.424(9) . ?
C51 C52 1.447(10) . ?
C51 C56 1.495(10) . ?
C51A C52A 1.432(9) . ?
C51A C55A 1.453(9) . ?
C51A C56A 1.502(9) . ?
C52 C53 1.420(10) . ?
C52 C57 1.499(9) . ?
C52A C53A 1.425(10) . ?
C52A C57A 1.500(10) . ?
C53 C54 1.431(9) . ?
C53 C58 1.492(9) . ?
C53A C54A 1.451(9) . ?
C53A C58A 1.500(10) . ?
C54 C55 1.436(9) . ?
C54 C59 1.497(9) . ?
C54A C55A 1.419(9) . ?
C54A C59A 1.472(9) . ?
C55 C60 1.519(9) . ?
C55A C60A 1.490(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 H56K 0.9800 . ?
C56 H56L 0.9800 . ?
C56 H56M 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C61 C65 1.430(9) . ?
C61 C62 1.439(9) . ?
C61 C66 1.497(9) . ?
C62 C63 1.423(8) . ?
C62 C67 1.512(9) . ?
C63 C64 1.453(9) . ?
C63 C68 1.485(9) . ?
C64 C65 1.433(9) . ?
C64 C69 1.491(8) . ?
C65 C70 1.490(9) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 H68K 0.9800 . ?
C68 H68L 0.9800 . ?
C68 H68M 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 H69K 0.9800 . ?
C69 H69L 0.9800 . ?
C69 H69M 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C1S C1SA 1.37(2) . ?
C1S Cl11 1.711(14) . ?
C1S Cl12 1.850(15) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S H1SC 0.9683 . ?
C1SA N1S 1.07(2) . ?
C2S Cl22 1.745(11) . ?
C2S Cl21 1.801(11) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S Cl32 1.685(15) . ?
C3S Cl31 1.849(18) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C41S Cl41 1.66(3) . ?
C41S Cl42 1.86(3) . ?
C41S H41A 0.9900 . ?
C41S H41B 0.9900 . ?
C42S Cl43 1.69(2) . ?
C42S Cl44 1.78(2) . ?
C42S H42A 0.9900 . ?
C42S H42B 0.9900 . ?
C5S Cl52 1.67(3) . ?
C5S Cl51 1.76(2) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C5SA Cl54 1.62(4) . ?
C5SA Cl53 1.77(3) . ?
C5SA H5S3 0.9900 . ?
C5SA H5S4 0.9900 . ?
N6S C61S 0.84(2) . ?
C61S C62S 1.58(2) . ?
C62S H62A 0.9800 . ?
C62S H62B 0.9800 . ?
C62S H62C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13I Cr1 C12I 38.1(2) . . ?
C13I Cr1 C14I 37.5(2) . . ?
C12I Cr1 C14I 62.9(2) . . ?
C13I Cr1 C11I 63.4(2) . . ?
C12I Cr1 C11I 37.5(2) . . ?
C14I Cr1 C11I 63.2(2) . . ?
C13I Cr1 C15I 62.9(2) . . ?
C12I Cr1 C15I 62.6(2) . . ?
C14I Cr1 C15I 37.5(2) . . ?
C11I Cr1 C15I 37.7(2) . . ?
C13I Cr1 As2 146.95(16) . . ?
C12I Cr1 As2 108.87(16) . . ?
C14I Cr1 As2 145.69(16) . . ?
C11I Cr1 As2 89.83(14) . . ?
C15I Cr1 As2 108.23(15) . . ?
C13I Cr1 As3 145.43(16) . . ?
C12I Cr1 As3 146.73(17) . . ?
C14I Cr1 As3 108.00(15) . . ?
C11I Cr1 As3 109.22(14) . . ?
C15I Cr1 As3 90.39(14) . . ?
As2 Cr1 As3 59.12(3) . . ?
C13I Cr1 As1 108.78(16) . . ?
C12I Cr1 As1 89.97(16) . . ?
C14I Cr1 As1 146.31(15) . . ?
C11I Cr1 As1 107.91(15) . . ?
C15I Cr1 As1 145.63(15) . . ?
As2 Cr1 As1 59.11(3) . . ?
As3 Cr1 As1 105.57(4) . . ?
C13I Cr1 As4 107.51(16) . . ?
C12I Cr1 As4 145.55(16) . . ?
C14I Cr1 As4 89.99(16) . . ?
C11I Cr1 As4 146.89(15) . . ?
C15I Cr1 As4 109.15(15) . . ?
As2 Cr1 As4 105.44(4) . . ?
As3 Cr1 As4 58.74(3) . . ?
As1 Cr1 As4 105.13(4) . . ?
C13I Cr1 As5 89.55(16) . . ?
C12I Cr1 As5 108.06(16) . . ?
C14I Cr1 As5 108.72(16) . . ?
C11I Cr1 As5 145.52(15) . . ?
C15I Cr1 As5 146.23(15) . . ?
As2 Cr1 As5 105.46(4) . . ?
As3 Cr1 As5 105.13(4) . . ?
As1 Cr1 As5 58.77(3) . . ?
As4 Cr1 As5 58.63(3) . . ?
C13I Cr1 Cr2 146.34(16) . . ?
C12I Cr1 Cr2 146.64(16) . . ?
C14I Cr1 Cr2 146.78(16) . . ?
C11I Cr1 Cr2 146.51(14) . . ?
C15I Cr1 Cr2 147.08(14) . . ?
As2 Cr1 Cr2 56.69(3) . . ?
As3 Cr1 Cr2 56.70(3) . . ?
As1 Cr1 Cr2 56.68(3) . . ?
As4 Cr1 Cr2 56.80(3) . . ?
As5 Cr1 Cr2 56.80(3) . . ?
C21I Cr2 C22I 36.9(3) . . ?
C21I Cr2 C24I 37.6(3) . . ?
C22I Cr2 C24I 61.7(3) . . ?
C21I Cr2 C25I 62.9(3) . . ?
C22I Cr2 C25I 62.0(3) . . ?
C24I Cr2 C25I 37.6(3) . . ?
C21I Cr2 C23I 62.5(3) . . ?
C22I Cr2 C23I 37.3(3) . . ?
C24I Cr2 C23I 62.0(3) . . ?
C25I Cr2 C23I 36.9(3) . . ?
C21I Cr2 As2 127.4(2) . . ?
C22I Cr2 As2 155.8(2) . . ?
C24I Cr2 As2 95.5(2) . . ?
C25I Cr2 As2 95.1(2) . . ?
C23I Cr2 As2 126.5(2) . . ?
C21I Cr2 As1 156.4(2) . . ?
C22I Cr2 As1 126.7(2) . . ?
C24I Cr2 As1 127.3(3) . . ?
C25I Cr2 As1 95.1(2) . . ?
C23I Cr2 As1 95.1(2) . . ?
As2 Cr2 As1 59.02(3) . . ?
C21I Cr2 As3 95.4(2) . . ?
C22I Cr2 As3 127.1(2) . . ?
C24I Cr2 As3 95.6(2) . . ?
C25I Cr2 As3 127.2(2) . . ?
C23I Cr2 As3 156.33(19) . . ?
As2 Cr2 As3 59.01(3) . . ?
As1 Cr2 As3 105.39(4) . . ?
C21I Cr2 As4 95.2(2) . . ?
C22I Cr2 As4 96.0(2) . . ?
C24I Cr2 As4 127.0(3) . . ?
C25I Cr2 As4 156.73(19) . . ?
C23I Cr2 As4 127.5(2) . . ?
As2 Cr2 As4 105.18(4) . . ?
As1 Cr2 As4 104.96(4) . . ?
As3 Cr2 As4 58.64(3) . . ?
C21I Cr2 As5 126.5(2) . . ?
C22I Cr2 As5 95.8(2) . . ?
C24I Cr2 As5 156.3(2) . . ?
C25I Cr2 As5 127.0(2) . . ?
C23I Cr2 As5 95.8(2) . . ?
As2 Cr2 As5 105.21(4) . . ?
As1 Cr2 As5 58.69(3) . . ?
As3 Cr2 As5 104.92(4) . . ?
As4 Cr2 As5 58.54(3) . . ?
C21I Cr2 Cr1 147.0(2) . . ?
C22I Cr2 Cr1 147.7(2) . . ?
C24I Cr2 Cr1 147.1(2) . . ?
C25I Cr2 Cr1 146.60(19) . . ?
C23I Cr2 Cr1 147.10(19) . . ?
As2 Cr2 Cr1 56.52(3) . . ?
As1 Cr2 Cr1 56.60(3) . . ?
As3 Cr2 Cr1 56.57(3) . . ?
As4 Cr2 Cr1 56.67(3) . . ?
As5 Cr2 Cr1 56.68(3) . . ?
As5 As1 As2 108.00(3) . . ?
As5 As1 Cr1 60.74(3) . . ?
As2 As1 Cr1 60.38(3) . . ?
As5 As1 Cr2 60.80(3) . . ?
As2 As1 Cr2 60.48(3) . . ?
Cr1 As1 Cr2 66.73(3) . . ?
As3 As2 As1 107.74(3) . . ?
As3 As2 Cr1 60.49(3) . . ?
As1 As2 Cr1 60.51(3) . . ?
As3 As2 Cr2 60.52(3) . . ?
As1 As2 Cr2 60.51(3) . . ?
Cr1 As2 Cr2 66.79(3) . . ?
As4 As3 As2 108.02(3) . . ?
As4 As3 Cr1 60.76(3) . . ?
As2 As3 Cr1 60.39(3) . . ?
As4 As3 Cr2 60.81(3) . . ?
As2 As3 Cr2 60.47(3) . . ?
Cr1 As3 Cr2 66.73(3) . . ?
As5 As4 As3 108.14(3) . . ?
As5 As4 Cr1 60.69(3) . . ?
As3 As4 Cr1 60.50(3) . . ?
As5 As4 Cr2 60.74(3) . . ?
As3 As4 Cr2 60.54(3) . . ?
Cr1 As4 Cr2 66.53(3) . . ?
As4 As5 As1 108.10(3) . . ?
As4 As5 Cr1 60.68(3) . . ?
As1 As5 Cr1 60.49(3) . . ?
As4 As5 Cr2 60.73(3) . . ?
As1 As5 Cr2 60.50(3) . . ?
Cr1 As5 Cr2 66.52(3) . . ?
C12I C11I C15I 107.5(5) . . ?
C12I C11I Cr1 71.2(3) . . ?
C15I C11I Cr1 71.4(3) . . ?
C12I C11I H11I 126.2 . . ?
C15I C11I H11I 126.2 . . ?
Cr1 C11I H11I 126.2 . . ?
C11I C12I C13I 108.5(5) . . ?
C11I C12I Cr1 71.3(3) . . ?
C13I C12I Cr1 70.8(3) . . ?
C11I C12I H12I 125.7 . . ?
C13I C12I H12I 125.7 . . ?
Cr1 C12I H12I 125.7 . . ?
C14I C13I C12I 107.4(5) . . ?
C14I C13I Cr1 71.4(3) . . ?
C12I C13I Cr1 71.1(3) . . ?
C14I C13I H13I 126.2 . . ?
C12I C13I H13I 126.2 . . ?
Cr1 C13I H13I 126.2 . . ?
C13I C14I C15I 108.4(5) . . ?
C13I C14I Cr1 71.1(3) . . ?
C15I C14I Cr1 71.6(3) . . ?
C13I C14I H14I 125.8 . . ?
C15I C14I H14I 125.8 . . ?
Cr1 C14I H14I 125.8 . . ?
C14I C15I C11I 108.3(5) . . ?
C14I C15I Cr1 70.9(3) . . ?
C11I C15I Cr1 70.8(3) . . ?
C14I C15I H15I 125.8 . . ?
C11I C15I H15I 125.8 . . ?
Cr1 C15I H15I 125.8 . . ?
C22I C21I C24I 107.5(7) . . ?
C22I C21I Cr2 72.2(4) . . ?
C24I C21I Cr2 71.9(4) . . ?
C22I C21I H21I 126.1 . . ?
C24I C21I H21I 126.1 . . ?
Cr2 C21I H21I 126.1 . . ?
C21I C22I C23I 109.0(7) . . ?
C21I C22I Cr2 70.9(4) . . ?
C23I C22I Cr2 71.6(4) . . ?
C21I C22I H22I 125.5 . . ?
C23I C22I H22I 125.5 . . ?
Cr2 C22I H22I 125.5 . . ?
C25I C23I C22I 107.9(7) . . ?
C25I C23I Cr2 71.5(4) . . ?
C22I C23I Cr2 71.1(4) . . ?
C25I C23I H23I 126.0 . . ?
C22I C23I H23I 126.0 . . ?
Cr2 C23I H23I 126.0 . . ?
C21I C24I C25I 108.0(7) . . ?
C21I C24I Cr2 70.5(4) . . ?
C25I C24I Cr2 71.3(4) . . ?
C21I C24I H24I 126.0 . . ?
C25I C24I H24I 126.0 . . ?
Cr2 C24I H24I 126.0 . . ?
C23I C25I C24I 107.5(6) . . ?
C23I C25I Cr2 71.6(4) . . ?
C24I C25I Cr2 71.2(4) . . ?
C23I C25I H25I 126.2 . . ?
C24I C25I H25I 126.2 . . ?
Cr2 C25I H25I 126.2 . . ?
P55 Cu1 P45 99.87(6) . . ?
P55 Cu1 P14 98.53(6) . . ?
P45 Cu1 P14 99.81(6) . . ?
P55 Cu1 Br1 119.58(5) . . ?
P45 Cu1 Br1 117.62(5) . . ?
P14 Cu1 Br1 117.63(5) . . ?
P13 Cu2 P21 99.56(6) . . ?
P13 Cu2 P51 99.06(6) . . ?
P21 Cu2 P51 99.69(6) . . ?
P13 Cu2 Br2 116.99(5) . . ?
P21 Cu2 Br2 113.85(5) . . ?
P51 Cu2 Br2 123.71(5) . . ?
P15 Cu3 P41 100.58(6) . . ?
P15 Cu3 P31 100.13(6) . . ?
P41 Cu3 P31 100.71(6) . . ?
P15 Cu3 Br3 118.42(5) . . ?
P41 Cu3 Br3 119.83(5) . . ?
P31 Cu3 Br3 113.92(5) . . ?
P52A Cu4 P24A 99.98(6) . . ?
P52A Cu4 P33 98.21(6) . . ?
P24A Cu4 P33 99.28(6) . . ?
P52A Cu4 Br4 117.38(5) . . ?
P24A Cu4 Br4 119.71(5) . . ?
P33 Cu4 Br4 118.28(5) . . ?
P25A Cu5 P42 98.19(6) . . ?
P25A Cu5 P32 98.50(6) . . ?
P42 Cu5 P32 101.22(6) . . ?
P25A Cu5 Br5 121.13(5) . . ?
P42 Cu5 Br5 118.48(5) . . ?
P32 Cu5 Br5 115.47(5) . . ?
P61 Cu8 P23 97.33(6) . . ?
P61 Cu8 P43A 99.20(6) . . ?
P23 Cu8 P43A 98.18(6) . . ?
P61 Cu8 Br8 119.40(6) . . ?
P23 Cu8 Br8 120.52(5) . . ?
P43A Cu8 Br8 117.66(5) . . ?
P55A Cu1A P45A 97.84(6) . . ?
P55A Cu1A P14A 99.14(6) . . ?
P45A Cu1A P14A 99.62(6) . . ?
P55A Cu1A Br1A 117.61(5) . . ?
P45A Cu1A Br1A 117.02(5) . . ?
P14A Cu1A Br1A 121.35(5) . . ?
P13A Cu2A P21A 101.98(6) . . ?
P13A Cu2A P51A 99.75(6) . . ?
P21A Cu2A P51A 100.36(6) . . ?
P13A Cu2A Br2A 116.95(5) . . ?
P21A Cu2A Br2A 113.51(5) . . ?
P51A Cu2A Br2A 121.26(5) . . ?
P31A Cu3A P41A 99.55(6) . . ?
P31A Cu3A P15A 102.21(6) . . ?
P41A Cu3A P15A 101.27(6) . . ?
P31A Cu3A Br3A 115.39(5) . . ?
P41A Cu3A Br3A 117.37(5) . . ?
P15A Cu3A Br3A 118.16(5) . . ?
P33A Cu4A P52 98.92(6) . . ?
P33A Cu4A P24 98.85(6) . . ?
P52 Cu4A P24 99.66(6) . . ?
P33A Cu4A Br4A 118.79(5) . . ?
P52 Cu4A Br4A 118.80(5) . . ?
P24 Cu4A Br4A 117.85(5) . . ?
P32A Cu5A P25 98.84(6) . . ?
P32A Cu5A P42A 100.15(6) . . ?
P25 Cu5A P42A 97.20(6) . . ?
P32A Cu5A Br5A 118.74(5) . . ?
P25 Cu5A Br5A 119.93(5) . . ?
P42A Cu5A Br5A 117.73(5) . . ?
P65 Cu6 P44A 99.35(7) . . ?
P65 Cu6 P54A 99.10(6) . . ?
P44A Cu6 P54A 98.86(7) . . ?
P65 Cu6 Br6V 118.36(6) . . ?
P44A Cu6 Br6V 117.62(6) . . ?
P54A Cu6 Br6V 119.55(6) . . ?
Cl6W C6V Cl6V 128(5) . . ?
Cl6W C6V H6VA 105.3 . . ?
Cl6V C6V H6VA 105.3 . . ?
Cl6W C6V H6VB 105.3 . . ?
Cl6V C6V H6VB 105.3 . . ?
H6VA C6V H6VB 106.0 . . ?
P64 Cu7V P53A 99.92(7) . . ?
P64 Cu7V P34 98.62(7) . . ?
P53A Cu7V P34 97.92(7) . . ?
P64 Cu7V Br7V 118.90(6) . . ?
P53A Cu7V Br7V 117.84(6) . . ?
P34 Cu7V Br7V 119.45(6) . . ?
P64 Cu7V Cl7V 139.8(3) . . ?
P53A Cu7V Cl7V 106.0(3) . . ?
P34 Cu7V Cl7V 107.5(3) . . ?
Br7V Cu7V Cl7V 20.9(3) . . ?
Cl7V Br7V C7V 59.8(7) . . ?
Cl7V Br7V Cu7V 96.3(7) . . ?
C7V Br7V Cu7V 148.67(5) . . ?
Br7V Cl7V C7V 91.6(8) . . ?
Br7V Cl7V Cu7V 62.8(6) . . ?
C7V Cl7V Cu7V 147.1(7) . . ?
Cl7W C7V Cl7V 137.9(13) . . ?
Cl7U C7V Cl7V 117.0(10) . . ?
Cl7V C7V Br7V 28.7(5) . . ?
Cl7U C7V H7VA 107.0 . . ?
Cl7V C7V H7VA 107.8 . . ?
Cl7U C7V H7VB 109.0 . . ?
Cl7V C7V H7VB 108.5 . . ?
H7VA C7V H7VB 107.0 . . ?
Cl7W C7V H7VC 103.3 . . ?
Cl7V C7V H7VC 101.5 . . ?
Cl7W C7V H7VD 102.3 . . ?
Cl7V C7V H7VD 103.5 . . ?
H7VC C7V H7VD 104.9 . . ?
P63 Cu9 P35 98.44(6) . . ?
P63 Cu9 P11 100.10(7) . . ?
P35 Cu9 P11 100.37(7) . . ?
P63 Cu9 Br9V 118.95(6) . . ?
P35 Cu9 Br9V 120.33(6) . . ?
P11 Cu9 Br9V 115.01(6) . . ?
Cl9W C9V Cl9V 124(5) . . ?
Cl9W C9V H9VA 106.4 . . ?
Cl9V C9V H9VA 106.4 . . ?
Cl9W C9V H9VB 106.4 . . ?
Cl9V C9V H9VB 106.4 . . ?
H9VA C9V H9VB 106.5 . . ?
P62 Cu10 P22 96.85(6) . . ?
P62 Cu10 P12 98.93(6) . . ?
P22 Cu10 P12 99.89(6) . . ?
P62 Cu10 Br10 121.57(6) . . ?
P22 Cu10 Br10 117.90(8) . . ?
P12 Cu10 Br10 117.36(7) . . ?
Cl1W C10V Cl1V 102(6) . . ?
Cl1W C10V H10A 111.3 . . ?
Cl1V C10V H10A 111.3 . . ?
Cl1W C10V H10B 111.3 . . ?
Cl1V C10V H10B 111.3 . . ?
H10A C10V H10B 109.2 . . ?
C12 Fe1 C11 40.7(3) . . ?
C12 Fe1 C14 67.1(3) . . ?
C11 Fe1 C14 67.0(2) . . ?
C12 Fe1 C15 66.8(3) . . ?
C11 Fe1 C15 39.4(2) . . ?
C14 Fe1 C15 39.5(3) . . ?
C12 Fe1 C13 39.8(3) . . ?
C11 Fe1 C13 67.7(3) . . ?
C14 Fe1 C13 40.4(3) . . ?
C15 Fe1 C13 67.1(3) . . ?
C12 Fe1 P13 100.3(2) . . ?
C11 Fe1 P13 100.09(18) . . ?
C14 Fe1 P13 166.28(18) . . ?
C15 Fe1 P13 131.83(19) . . ?
C13 Fe1 P13 131.85(19) . . ?
C12 Fe1 P15 166.5(2) . . ?
C11 Fe1 P15 131.21(19) . . ?
C14 Fe1 P15 100.29(18) . . ?
C15 Fe1 P15 100.50(18) . . ?
C13 Fe1 P15 132.24(19) . . ?
P13 Fe1 P15 91.75(6) . . ?
C12 Fe1 P12 100.3(2) . . ?
C11 Fe1 P12 132.52(19) . . ?
C14 Fe1 P12 132.24(19) . . ?
C15 Fe1 P12 166.18(19) . . ?
C13 Fe1 P12 100.0(2) . . ?
P13 Fe1 P12 52.96(6) . . ?
P15 Fe1 P12 91.88(6) . . ?
C12 Fe1 P11 131.9(2) . . ?
C11 Fe1 P11 166.67(18) . . ?
C14 Fe1 P11 100.33(18) . . ?
C15 Fe1 P11 131.94(19) . . ?
C13 Fe1 P11 100.1(2) . . ?
P13 Fe1 P11 92.15(6) . . ?
P15 Fe1 P11 52.80(6) . . ?
P12 Fe1 P11 52.83(6) . . ?
C12 Fe1 P14 131.9(2) . . ?
C11 Fe1 P14 99.43(18) . . ?
C14 Fe1 P14 131.58(19) . . ?
C15 Fe1 P14 100.3(2) . . ?
C13 Fe1 P14 166.4(2) . . ?
P13 Fe1 P14 52.69(5) . . ?
P15 Fe1 P14 52.70(6) . . ?
P12 Fe1 P14 92.10(6) . . ?
P11 Fe1 P14 92.14(6) . . ?
C21 Fe2 C22 40.0(3) . . ?
C21 Fe2 C24 67.2(2) . . ?
C22 Fe2 C24 66.8(2) . . ?
C21 Fe2 C25 40.1(2) . . ?
C22 Fe2 C25 67.0(3) . . ?
C24 Fe2 C25 40.1(3) . . ?
C21 Fe2 C23 67.1(3) . . ?
C22 Fe2 C23 39.8(2) . . ?
C24 Fe2 C23 39.7(3) . . ?
C25 Fe2 C23 67.1(3) . . ?
C21 Fe2 P23 164.86(19) . . ?
C22 Fe2 P23 130.4(2) . . ?
C24 Fe2 P23 98.80(17) . . ?
C25 Fe2 P23 131.20(17) . . ?
C23 Fe2 P23 98.55(18) . . ?
C21 Fe2 P22 131.70(19) . . ?
C22 Fe2 P22 100.2(2) . . ?
C24 Fe2 P22 132.0(2) . . ?
C25 Fe2 P22 166.45(19) . . ?
C23 Fe2 P22 100.35(18) . . ?
P23 Fe2 P22 53.24(5) . . ?
C21 Fe2 P25 132.0(2) . . ?
C22 Fe2 P25 164.83(19) . . ?
C24 Fe2 P25 98.55(17) . . ?
C25 Fe2 P25 99.35(17) . . ?
C23 Fe2 P25 130.03(18) . . ?
P23 Fe2 P25 53.28(6) . . ?
P22 Fe2 P25 92.69(6) . . ?
C21 Fe2 P21 101.08(17) . . ?
C22 Fe2 P21 102.15(18) . . ?
C24 Fe2 P21 167.81(17) . . ?
C25 Fe2 P21 132.05(18) . . ?
C23 Fe2 P21 133.80(18) . . ?
P23 Fe2 P21 92.41(6) . . ?
P22 Fe2 P21 52.98(6) . . ?
P25 Fe2 P21 91.97(6) . . ?
C21 Fe2 P24 101.1(2) . . ?
C22 Fe2 P24 133.60(19) . . ?
C24 Fe2 P24 131.0(2) . . ?
C25 Fe2 P24 99.82(19) . . ?
C23 Fe2 P24 166.52(19) . . ?
P23 Fe2 P24 92.57(6) . . ?
P22 Fe2 P24 92.40(6) . . ?
P25 Fe2 P24 52.82(5) . . ?
P21 Fe2 P24 52.61(5) . . ?
C31 Fe3 C32 40.3(3) . . ?
C31 Fe3 C33 66.7(3) . . ?
C32 Fe3 C33 38.8(3) . . ?
C31 Fe3 C35 40.0(3) . . ?
C32 Fe3 C35 67.1(3) . . ?
C33 Fe3 C35 67.0(3) . . ?
C31 Fe3 C34 67.1(3) . . ?
C32 Fe3 C34 67.0(3) . . ?
C33 Fe3 C34 40.7(3) . . ?
C35 Fe3 C34 39.5(3) . . ?
C31 Fe3 P33 130.7(2) . . ?
C32 Fe3 P33 99.5(2) . . ?
C33 Fe3 P33 100.7(2) . . ?
C35 Fe3 P33 166.2(2) . . ?
C34 Fe3 P33 133.5(2) . . ?
C31 Fe3 P31 132.3(2) . . ?
C32 Fe3 P31 167.5(2) . . ?
C33 Fe3 P31 133.8(2) . . ?
C35 Fe3 P31 101.2(2) . . ?
C34 Fe3 P31 101.3(2) . . ?
P33 Fe3 P31 91.83(6) . . ?
C31 Fe3 P34 97.7(2) . . ?
C32 Fe3 P34 98.7(2) . . ?
C33 Fe3 P34 130.5(2) . . ?
C35 Fe3 P34 129.9(2) . . ?
C34 Fe3 P34 164.2(2) . . ?
P33 Fe3 P34 53.05(6) . . ?
P31 Fe3 P34 92.21(6) . . ?
C31 Fe3 P35 98.5(3) . . ?
C32 Fe3 P35 130.9(3) . . ?
C33 Fe3 P35 164.6(2) . . ?
C35 Fe3 P35 99.1(2) . . ?
C34 Fe3 P35 131.0(2) . . ?
P33 Fe3 P35 92.26(6) . . ?
P31 Fe3 P35 53.06(6) . . ?
P34 Fe3 P35 52.91(6) . . ?
C31 Fe3 P32 168.3(3) . . ?
C32 Fe3 P32 132.2(2) . . ?
C33 Fe3 P32 102.2(2) . . ?
C35 Fe3 P32 133.7(2) . . ?
C34 Fe3 P32 102.4(2) . . ?
P33 Fe3 P32 52.79(6) . . ?
P31 Fe3 P32 52.59(6) . . ?
P34 Fe3 P32 92.35(6) . . ?
P35 Fe3 P32 92.28(6) . . ?
C41 Fe4 C42 39.7(3) . . ?
C41 Fe4 C45 39.8(2) . . ?
C42 Fe4 C45 67.2(3) . . ?
C41 Fe4 C43 66.7(3) . . ?
C42 Fe4 C43 39.7(3) . . ?
C45 Fe4 C43 67.5(3) . . ?
C41 Fe4 C44 67.0(2) . . ?
C42 Fe4 C44 67.3(2) . . ?
C45 Fe4 C44 40.4(2) . . ?
C43 Fe4 C44 40.3(3) . . ?
C41 Fe4 P41 101.46(19) . . ?
C42 Fe4 P41 132.04(19) . . ?
C45 Fe4 P41 101.58(19) . . ?
C43 Fe4 P41 167.74(18) . . ?
C44 Fe4 P41 133.61(19) . . ?
C41 Fe4 P42 133.4(2) . . ?
C42 Fe4 P42 167.70(18) . . ?
C45 Fe4 P42 101.56(19) . . ?
C43 Fe4 P42 132.67(18) . . ?
C44 Fe4 P42 101.04(18) . . ?
P41 Fe4 P42 53.07(6) . . ?
C41 Fe4 P45 101.79(17) . . ?
C42 Fe4 P45 100.03(18) . . ?
C45 Fe4 P45 133.69(18) . . ?
C43 Fe4 P45 130.42(19) . . ?
C44 Fe4 P45 167.07(17) . . ?
P41 Fe4 P45 52.90(6) . . ?
P42 Fe4 P45 91.40(6) . . ?
C41 Fe4 P43 164.07(18) . . ?
C42 Fe4 P43 130.3(2) . . ?
C45 Fe4 P43 131.08(18) . . ?
C43 Fe4 P43 98.29(18) . . ?
C44 Fe4 P43 98.27(17) . . ?
P41 Fe4 P43 93.19(6) . . ?
P42 Fe4 P43 53.00(6) . . ?
P45 Fe4 P43 91.99(6) . . ?
C41 Fe4 P44 131.15(19) . . ?
C42 Fe4 P44 98.37(19) . . ?
C45 Fe4 P44 164.2(2) . . ?
C43 Fe4 P44 97.35(19) . . ?
C44 Fe4 P44 129.36(18) . . ?
P41 Fe4 P44 92.95(6) . . ?
P42 Fe4 P44 92.16(6) . . ?
P45 Fe4 P44 52.68(6) . . ?
P43 Fe4 P44 53.15(6) . . ?
C53 Fe5 C54 40.1(2) . . ?
C53 Fe5 C55 67.3(3) . . ?
C54 Fe5 C55 40.2(3) . . ?
C53 Fe5 C52 39.6(3) . . ?
C54 Fe5 C52 67.2(3) . . ?
C55 Fe5 C52 67.3(3) . . ?
C53 Fe5 C51 66.8(3) . . ?
C54 Fe5 C51 67.0(3) . . ?
C55 Fe5 C51 39.7(3) . . ?
C52 Fe5 C51 40.2(3) . . ?
C53 Fe5 P51 99.93(19) . . ?
C54 Fe5 P51 100.94(19) . . ?
C55 Fe5 P51 133.60(19) . . ?
C52 Fe5 P51 130.5(2) . . ?
C51 Fe5 P51 166.37(19) . . ?
C53 Fe5 P55 131.29(19) . . ?
C54 Fe5 P55 99.72(18) . . ?
C55 Fe5 P55 100.66(19) . . ?
C52 Fe5 P55 166.5(2) . . ?
C51 Fe5 P55 132.8(2) . . ?
P51 Fe5 P55 53.24(5) . . ?
C53 Fe5 P52 102.28(18) . . ?
C54 Fe5 P52 134.80(18) . . ?
C55 Fe5 P52 167.36(19) . . ?
C52 Fe5 P52 100.2(2) . . ?
C51 Fe5 P52 130.7(2) . . ?
P51 Fe5 P52 53.12(6) . . ?
P55 Fe5 P52 91.61(6) . . ?
C53 Fe5 P53 133.18(18) . . ?
C54 Fe5 P53 164.97(19) . . ?
C55 Fe5 P53 128.58(19) . . ?
C52 Fe5 P53 100.1(2) . . ?
C51 Fe5 P53 98.14(19) . . ?
P51 Fe5 P53 93.50(6) . . ?
P55 Fe5 P53 92.23(6) . . ?
P52 Fe5 P53 53.06(6) . . ?
C53 Fe5 P54 164.04(19) . . ?
C54 Fe5 P54 128.98(18) . . ?
C55 Fe5 P54 97.29(19) . . ?
C52 Fe5 P54 132.1(2) . . ?
C51 Fe5 P54 98.9(2) . . ?
P51 Fe5 P54 93.72(6) . . ?
P55 Fe5 P54 53.07(6) . . ?
P52 Fe5 P54 92.50(6) . . ?
P53 Fe5 P54 53.21(6) . . ?
C62 Fe6 C61 40.4(2) . . ?
C62 Fe6 C63 39.9(2) . . ?
C61 Fe6 C63 67.6(2) . . ?
C62 Fe6 C65 67.5(2) . . ?
C61 Fe6 C65 40.0(2) . . ?
C63 Fe6 C65 67.7(2) . . ?
C62 Fe6 C64 67.3(2) . . ?
C61 Fe6 C64 67.1(2) . . ?
C63 Fe6 C64 40.5(2) . . ?
C65 Fe6 C64 39.9(2) . . ?
C62 Fe6 P61 100.23(17) . . ?
C61 Fe6 P61 132.41(19) . . ?
C63 Fe6 P61 99.70(18) . . ?
C65 Fe6 P61 166.67(18) . . ?
C64 Fe6 P61 131.87(18) . . ?
C62 Fe6 P63 165.83(17) . . ?
C61 Fe6 P63 130.85(19) . . ?
C63 Fe6 P63 132.02(17) . . ?
C65 Fe6 P63 99.17(17) . . ?
C64 Fe6 P63 99.64(18) . . ?
P61 Fe6 P63 92.59(6) . . ?
C62 Fe6 P62 132.09(18) . . ?
C61 Fe6 P62 166.22(17) . . ?
C63 Fe6 P62 99.93(17) . . ?
C65 Fe6 P62 131.14(18) . . ?
C64 Fe6 P62 99.73(17) . . ?
P61 Fe6 P62 53.16(5) . . ?
P63 Fe6 P62 53.07(6) . . ?
C62 Fe6 P65 99.91(17) . . ?
C61 Fe6 P65 99.98(17) . . ?
C63 Fe6 P65 131.40(18) . . ?
C65 Fe6 P65 131.84(18) . . ?
C64 Fe6 P65 166.21(18) . . ?
P61 Fe6 P65 53.10(6) . . ?
P63 Fe6 P65 92.58(6) . . ?
P62 Fe6 P65 92.71(6) . . ?
C62 Fe6 P64 131.32(17) . . ?
C61 Fe6 P64 99.20(18) . . ?
C63 Fe6 P64 166.04(18) . . ?
C65 Fe6 P64 99.46(18) . . ?
C64 Fe6 P64 131.50(18) . . ?
P61 Fe6 P64 92.59(6) . . ?
P63 Fe6 P64 53.16(6) . . ?
P62 Fe6 P64 92.72(6) . . ?
P65 Fe6 P64 52.99(6) . . ?
C11A Fe1A C14A 67.1(2) . . ?
C11A Fe1A C12A 39.5(3) . . ?
C14A Fe1A C12A 66.8(2) . . ?
C11A Fe1A C15A 40.3(3) . . ?
C14A Fe1A C15A 39.3(3) . . ?
C12A Fe1A C15A 66.5(3) . . ?
C11A Fe1A C13A 66.6(3) . . ?
C14A Fe1A C13A 40.0(3) . . ?
C12A Fe1A C13A 39.5(2) . . ?
C15A Fe1A C13A 66.4(3) . . ?
C11A Fe1A P14A 100.80(19) . . ?
C14A Fe1A P14A 132.59(19) . . ?
C12A Fe1A P14A 132.08(19) . . ?
C15A Fe1A P14A 101.45(19) . . ?
C13A Fe1A P14A 166.76(19) . . ?
C11A Fe1A P15A 133.7(2) . . ?
C14A Fe1A P15A 101.08(18) . . ?
C12A Fe1A P15A 167.28(19) . . ?
C15A Fe1A P15A 101.85(18) . . ?
C13A Fe1A P15A 132.37(19) . . ?
P14A Fe1A P15A 53.15(6) . . ?
C11A Fe1A P11A 164.11(19) . . ?
C14A Fe1A P11A 98.36(18) . . ?
C12A Fe1A P11A 130.22(19) . . ?
C15A Fe1A P11A 130.47(19) . . ?
C13A Fe1A P11A 98.26(18) . . ?
P14A Fe1A P11A 93.81(6) . . ?
P15A Fe1A P11A 52.87(6) . . ?
C11A Fe1A P13A 101.74(18) . . ?
C14A Fe1A P13A 167.42(18) . . ?
C12A Fe1A P13A 101.04(18) . . ?
C15A Fe1A P13A 134.35(19) . . ?
C13A Fe1A P13A 131.41(19) . . ?
P14A Fe1A P13A 53.05(5) . . ?
P15A Fe1A P13A 90.85(6) . . ?
P11A Fe1A P13A 92.00(6) . . ?
C11A Fe1A P12A 131.07(19) . . ?
C14A Fe1A P12A 129.97(19) . . ?
C12A Fe1A P12A 99.03(19) . . ?
C15A Fe1A P12A 163.98(19) . . ?
C13A Fe1A P12A 98.13(19) . . ?
P14A Fe1A P12A 93.44(6) . . ?
P15A Fe1A P12A 91.76(6) . . ?
P11A Fe1A P12A 53.21(6) . . ?
P13A Fe1A P12A 52.65(6) . . ?
C21A Fe2A C25A 40.2(2) . . ?
C21A Fe2A C24A 67.2(2) . . ?
C25A Fe2A C24A 39.6(3) . . ?
C21A Fe2A C22A 39.1(3) . . ?
C25A Fe2A C22A 66.5(3) . . ?
C24A Fe2A C22A 67.2(2) . . ?
C21A Fe2A C23A 66.1(3) . . ?
C25A Fe2A C23A 65.7(3) . . ?
C24A Fe2A C23A 39.4(3) . . ?
C22A Fe2A C23A 40.0(3) . . ?
C21A Fe2A P24A 103.0(2) . . ?
C25A Fe2A P24A 100.8(2) . . ?
C24A Fe2A P24A 130.2(2) . . ?
C22A Fe2A P24A 135.1(2) . . ?
C23A Fe2A P24A 166.5(2) . . ?
C21A Fe2A P25A 135.0(2) . . ?
C25A Fe2A P25A 101.26(19) . . ?
C24A Fe2A P25A 97.92(17) . . ?
C22A Fe2A P25A 165.07(18) . . ?
C23A Fe2A P25A 128.22(19) . . ?
P24A Fe2A P25A 53.30(5) . . ?
C21A Fe2A P22A 129.82(19) . . ?
C25A Fe2A P22A 164.1(2) . . ?
C24A Fe2A P22A 131.2(2) . . ?
C22A Fe2A P22A 98.5(2) . . ?
C23A Fe2A P22A 99.6(2) . . ?
P24A Fe2A P22A 93.69(6) . . ?
P25A Fe2A P22A 92.62(6) . . ?
C21A Fe2A P23A 162.39(19) . . ?
C25A Fe2A P23A 131.15(18) . . ?
C24A Fe2A P23A 97.63(19) . . ?
C22A Fe2A P23A 128.0(2) . . ?
C23A Fe2A P23A 96.6(2) . . ?
P24A Fe2A P23A 93.61(6) . . ?
P25A Fe2A P23A 53.04(6) . . ?
P22A Fe2A P23A 53.38(6) . . ?
C21A Fe2A P21A 102.60(18) . . ?
C25A Fe2A P21A 133.4(2) . . ?
C24A Fe2A P21A 169.47(18) . . ?
C22A Fe2A P21A 103.35(18) . . ?
C23A Fe2A P21A 135.27(19) . . ?
P24A Fe2A P21A 52.91(5) . . ?
P25A Fe2A P21A 91.29(6) . . ?
P22A Fe2A P21A 52.91(6) . . ?
P23A Fe2A P21A 91.98(6) . . ?
C35A Fe3A C31A 40.6(3) . . ?
C35A Fe3A C32A 67.5(3) . . ?
C31A Fe3A C32A 39.8(3) . . ?
C35A Fe3A C33A 66.9(3) . . ?
C31A Fe3A C33A 67.0(3) . . ?
C32A Fe3A C33A 40.2(3) . . ?
C35A Fe3A C34A 39.7(3) . . ?
C31A Fe3A C34A 67.2(3) . . ?
C32A Fe3A C34A 67.2(3) . . ?
C33A Fe3A C34A 39.6(3) . . ?
C35A Fe3A P32A 133.7(2) . . ?
C31A Fe3A P32A 168.6(2) . . ?
C32A Fe3A P32A 132.8(2) . . ?
C33A Fe3A P32A 102.0(2) . . ?
C34A Fe3A P32A 102.6(2) . . ?
C35A Fe3A P33A 167.2(2) . . ?
C31A Fe3A P33A 130.1(2) . . ?
C32A Fe3A P33A 99.9(2) . . ?
C33A Fe3A P33A 102.2(2) . . ?
C34A Fe3A P33A 134.6(2) . . ?
P32A Fe3A P33A 53.24(6) . . ?
C35A Fe3A P34A 128.6(2) . . ?
C31A Fe3A P34A 96.2(2) . . ?
C32A Fe3A P34A 97.3(2) . . ?
C33A Fe3A P34A 131.1(2) . . ?
C34A Fe3A P34A 162.7(2) . . ?
P32A Fe3A P34A 93.52(6) . . ?
P33A Fe3A P34A 52.96(6) . . ?
C35A Fe3A P31A 101.2(2) . . ?
C31A Fe3A P31A 132.4(2) . . ?
C32A Fe3A P31A 168.4(2) . . ?
C33A Fe3A P31A 134.0(2) . . ?
C34A Fe3A P31A 102.5(2) . . ?
P32A Fe3A P31A 52.92(6) . . ?
P33A Fe3A P31A 91.26(6) . . ?
P34A Fe3A P31A 92.01(6) . . ?
C35A Fe3A P35A 98.0(2) . . ?
C31A Fe3A P35A 97.5(2) . . ?
C32A Fe3A P35A 129.4(3) . . ?
C33A Fe3A P35A 163.6(2) . . ?
C34A Fe3A P35A 130.8(2) . . ?
P32A Fe3A P35A 93.13(7) . . ?
P33A Fe3A P35A 91.92(6) . . ?
P34A Fe3A P35A 53.02(6) . . ?
P31A Fe3A P35A 52.75(6) . . ?
C44A Fe4A C42A 66.8(2) . . ?
C44A Fe4A C41A 67.1(2) . . ?
C42A Fe4A C41A 39.8(3) . . ?
C44A Fe4A C43A 39.9(2) . . ?
C42A Fe4A C43A 40.0(2) . . ?
C41A Fe4A C43A 67.3(2) . . ?
C44A Fe4A C45A 40.0(3) . . ?
C42A Fe4A C45A 67.2(2) . . ?
C41A Fe4A C45A 40.2(2) . . ?
C43A Fe4A C45A 67.5(2) . . ?
C44A Fe4A P42A 101.06(18) . . ?
C42A Fe4A P42A 166.87(17) . . ?
C41A Fe4A P42A 132.15(19) . . ?
C43A Fe4A P42A 132.50(17) . . ?
C45A Fe4A P42A 100.46(18) . . ?
C44A Fe4A P43A 100.88(18) . . ?
C42A Fe4A P43A 131.92(19) . . ?
C41A Fe4A P43A 166.88(18) . . ?
C43A Fe4A P43A 100.23(17) . . ?
C45A Fe4A P43A 132.50(18) . . ?
P42A Fe4A P43A 53.05(6) . . ?
C44A Fe4A P44A 131.8(2) . . ?
C42A Fe4A P44A 99.41(18) . . ?
C41A Fe4A P44A 130.92(18) . . ?
C43A Fe4A P44A 99.50(18) . . ?
C45A Fe4A P44A 165.83(18) . . ?
P42A Fe4A P44A 92.51(6) . . ?
P43A Fe4A P44A 53.01(5) . . ?
C44A Fe4A P45A 165.46(18) . . ?
C42A Fe4A P45A 99.59(17) . . ?
C41A Fe4A P45A 99.37(17) . . ?
C43A Fe4A P45A 131.42(17) . . ?
C45A Fe4A P45A 131.36(18) . . ?
P42A Fe4A P45A 91.96(6) . . ?
P43A Fe4A P45A 92.09(6) . . ?
P44A Fe4A P45A 52.96(5) . . ?
C44A Fe4A P41A 132.6(2) . . ?
C42A Fe4A P41A 131.70(18) . . ?
C41A Fe4A P41A 100.19(18) . . ?
C43A Fe4A P41A 166.84(18) . . ?
C45A Fe4A P41A 100.44(19) . . ?
P42A Fe4A P41A 52.63(5) . . ?
P43A Fe4A P41A 91.83(6) . . ?
P44A Fe4A P41A 91.94(6) . . ?
P45A Fe4A P41A 52.47(5) . . ?
C54A Fe5A C53A 40.5(2) . . ?
C54A Fe5A C51A 67.5(2) . . ?
C53A Fe5A C51A 66.7(3) . . ?
C54A Fe5A C52A 67.6(2) . . ?
C53A Fe5A C52A 39.6(3) . . ?
C51A Fe5A C52A 39.7(3) . . ?
C54A Fe5A C55A 39.4(3) . . ?
C53A Fe5A C55A 66.4(3) . . ?
C51A Fe5A C55A 40.2(2) . . ?
C52A Fe5A C55A 66.8(2) . . ?
C54A Fe5A P55A 98.37(17) . . ?
C53A Fe5A P55A 130.5(2) . . ?
C51A Fe5A P55A 132.94(18) . . ?
C52A Fe5A P55A 165.52(18) . . ?
C55A Fe5A P55A 100.33(18) . . ?
C54A Fe5A P52A 133.27(18) . . ?
C53A Fe5A P52A 101.05(19) . . ?
C51A Fe5A P52A 131.05(18) . . ?
C52A Fe5A P52A 100.14(18) . . ?
C55A Fe5A P52A 166.27(19) . . ?
P55A Fe5A P52A 92.12(6) . . ?
C54A Fe5A P53A 166.62(18) . . ?
C53A Fe5A P53A 133.09(19) . . ?
C51A Fe5A P53A 99.42(17) . . ?
C52A Fe5A P53A 100.83(18) . . ?
C55A Fe5A P53A 130.99(19) . . ?
P55A Fe5A P53A 92.65(6) . . ?
P52A Fe5A P53A 53.24(6) . . ?
C54A Fe5A P54A 129.67(17) . . ?
C53A Fe5A P54A 165.5(2) . . ?
C51A Fe5A P54A 100.51(18) . . ?
C52A Fe5A P54A 133.04(19) . . ?
C55A Fe5A P54A 99.58(19) . . ?
P55A Fe5A P54A 53.11(6) . . ?
P52A Fe5A P54A 92.50(6) . . ?
P53A Fe5A P54A 53.16(6) . . ?
C54A Fe5A P51A 100.37(18) . . ?
C53A Fe5A P51A 100.1(2) . . ?
C51A Fe5A P51A 166.27(18) . . ?
C52A Fe5A P51A 130.99(19) . . ?
C55A Fe5A P51A 132.60(19) . . ?
P55A Fe5A P51A 52.71(5) . . ?
P52A Fe5A P51A 52.61(5) . . ?
P53A Fe5A P51A 92.34(6) . . ?
P54A Fe5A P51A 92.19(6) . . ?
P15 P11 P12 107.65(9) . . ?
P15 P11 Cu9 125.58(9) . . ?
P12 P11 Cu9 124.77(9) . . ?
P15 P11 Fe1 63.43(6) . . ?
P12 P11 Fe1 63.57(6) . . ?
Cu9 P11 Fe1 151.68(8) . . ?
P15A P11A P12A 106.95(9) . . ?
P15A P11A Fe1A 63.41(6) . . ?
P12A P11A Fe1A 63.46(6) . . ?
P13 P12 P11 107.75(9) . . ?
P13 P12 Cu10 125.44(9) . . ?
P11 P12 Cu10 125.31(9) . . ?
P13 P12 Fe1 63.25(6) . . ?
P11 P12 Fe1 63.60(6) . . ?
Cu10 P12 Fe1 150.22(8) . . ?
P13A P12A P11A 107.54(9) . . ?
P13A P12A Fe1A 63.62(6) . . ?
P11A P12A Fe1A 63.33(6) . . ?
P14 P13 P12 108.61(9) . . ?
P14 P13 Cu2 125.22(9) . . ?
P12 P13 Cu2 125.07(8) . . ?
P14 P13 Fe1 64.23(6) . . ?
P12 P13 Fe1 63.78(6) . . ?
Cu2 P13 Fe1 148.10(7) . . ?
P12A P13A P14A 109.30(9) . . ?
P12A P13A Cu2A 125.15(8) . . ?
P14A P13A Cu2A 124.95(9) . . ?
P12A P13A Fe1A 63.73(6) . . ?
P14A P13A Fe1A 62.76(6) . . ?
Cu2A P13A Fe1A 148.09(7) . . ?
P13 P14 P15 107.23(9) . . ?
P13 P14 Cu1 126.45(8) . . ?
P15 P14 Cu1 125.79(8) . . ?
P13 P14 Fe1 63.08(6) . . ?
P15 P14 Fe1 63.18(6) . . ?
Cu1 P14 Fe1 146.03(7) . . ?
P13A P14A P15A 106.50(9) . . ?
P13A P14A Cu1A 126.25(8) . . ?
P15A P14A Cu1A 126.88(8) . . ?
P13A P14A Fe1A 64.20(6) . . ?
P15A P14A Fe1A 63.99(6) . . ?
Cu1A P14A Fe1A 142.28(7) . . ?
P11 P15 P14 108.75(9) . . ?
P11 P15 Cu3 125.32(9) . . ?
P14 P15 Cu3 124.74(9) . . ?
P11 P15 Fe1 63.78(6) . . ?
P14 P15 Fe1 64.11(6) . . ?
Cu3 P15 Fe1 148.77(7) . . ?
P14A P15A P11A 109.51(9) . . ?
P14A P15A Cu3A 123.13(9) . . ?
P11A P15A Cu3A 126.74(9) . . ?
P14A P15A Fe1A 62.86(6) . . ?
P11A P15A Fe1A 63.72(6) . . ?
Cu3A P15A Fe1A 148.18(7) . . ?
P24 P21 P22 108.56(9) . . ?
P24 P21 Cu2 124.50(8) . . ?
P22 P21 Cu2 125.90(8) . . ?
P24 P21 Fe2 64.03(6) . . ?
P22 P21 Fe2 63.23(6) . . ?
Cu2 P21 Fe2 148.69(7) . . ?
P24A P21A P22A 109.19(9) . . ?
P24A P21A Cu2A 123.42(9) . . ?
P22A P21A Cu2A 126.79(8) . . ?
P24A P21A Fe2A 62.80(6) . . ?
P22A P21A Fe2A 63.26(6) . . ?
Cu2A P21A Fe2A 148.38(7) . . ?
P21 P22 P23 107.80(9) . . ?
P21 P22 Cu10 124.64(8) . . ?
P23 P22 Cu10 126.40(9) . . ?
P21 P22 Fe2 63.79(6) . . ?
P23 P22 Fe2 63.30(6) . . ?
Cu10 P22 Fe2 148.68(8) . . ?
P21A P22A P23A 107.21(9) . . ?
P21A P22A Fe2A 63.83(6) . . ?
P23A P22A Fe2A 63.33(6) . . ?
P22 P23 P25 107.78(9) . . ?
P22 P23 Cu8 125.65(9) . . ?
P25 P23 Cu8 125.67(8) . . ?
P22 P23 Fe2 63.45(6) . . ?
P25 P23 Fe2 63.52(6) . . ?
Cu8 P23 Fe2 147.66(7) . . ?
P25A P23A P22A 107.41(9) . . ?
P25A P23A Fe2A 63.12(6) . . ?
P22A P23A Fe2A 63.29(6) . . ?
P21 P24 P25 107.57(9) . . ?
P21 P24 Cu4A 125.25(8) . . ?
P25 P24 Cu4A 126.65(8) . . ?
P21 P24 Fe2 63.36(6) . . ?
P25 P24 Fe2 63.06(6) . . ?
Cu4A P24 Fe2 146.12(7) . . ?
P21A P24A P25A 106.78(9) . . ?
P21A P24A Cu4 126.23(8) . . ?
P25A P24A Cu4 126.45(8) . . ?
P21A P24A Fe2A 64.29(6) . . ?
P25A P24A Fe2A 63.46(6) . . ?
Cu4 P24A Fe2A 143.99(7) . . ?
P24 P25 P23 108.29(9) . . ?
P24 P25 Cu5A 124.30(9) . . ?
P23 P25 Cu5A 126.66(8) . . ?
P24 P25 Fe2 64.12(6) . . ?
P23 P25 Fe2 63.20(6) . . ?
Cu5A P25 Fe2 146.92(7) . . ?
P23A P25A P24A 109.25(9) . . ?
P23A P25A Cu5 125.79(8) . . ?
P24A P25A Cu5 124.70(9) . . ?
P23A P25A Fe2A 63.85(6) . . ?
P24A P25A Fe2A 63.24(6) . . ?
Cu5 P25A Fe2A 144.85(7) . . ?
P32 P31 P35 108.77(9) . . ?
P32 P31 Cu3 124.14(9) . . ?
P35 P31 Cu3 126.06(8) . . ?
P32 P31 Fe3 64.19(7) . . ?
P35 P31 Fe3 63.69(7) . . ?
Cu3 P31 Fe3 148.07(8) . . ?
P32A P31A P35A 108.96(9) . . ?
P32A P31A Cu3A 124.72(9) . . ?
P35A P31A Cu3A 125.90(9) . . ?
P32A P31A Fe3A 62.85(7) . . ?
P35A P31A Fe3A 63.70(7) . . ?
Cu3A P31A Fe3A 146.51(8) . . ?
P31 P32 P33 107.38(9) . . ?
P31 P32 Cu5 125.25(9) . . ?
P33 P32 Cu5 126.61(8) . . ?
P31 P32 Fe3 63.22(7) . . ?
P33 P32 Fe3 63.11(7) . . ?
Cu5 P32 Fe3 147.44(8) . . ?
P31A P32A P33A 106.95(9) . . ?
P31A P32A Cu5A 125.73(9) . . ?
P33A P32A Cu5A 126.52(8) . . ?
P31A P32A Fe3A 64.23(7) . . ?
P33A P32A Fe3A 63.75(7) . . ?
Cu5A P32A Fe3A 145.34(8) . . ?
P32 P33 P34 108.53(9) . . ?
P32 P33 Cu4 124.22(9) . . ?
P34 P33 Cu4 125.78(9) . . ?
P32 P33 Fe3 64.10(6) . . ?
P34 P33 Fe3 63.60(6) . . ?
Cu4 P33 Fe3 149.86(8) . . ?
P32A P33A P34A 109.08(9) . . ?
P32A P33A Cu4A 124.59(9) . . ?
P34A P33A Cu4A 125.47(9) . . ?
P32A P33A Fe3A 63.01(6) . . ?
P34A P33A Fe3A 63.77(6) . . ?
Cu4A P33A Fe3A 148.88(8) . . ?
P35 P34 P33 107.80(9) . . ?
P35 P34 Cu7V 124.12(9) . . ?
P33 P34 Cu7V 126.87(9) . . ?
P35 P34 Fe3 63.65(7) . . ?
P33 P34 Fe3 63.34(6) . . ?
Cu7V P34 Fe3 149.01(8) . . ?
P33A P34A P35A 107.28(10) . . ?
P33A P34A Fe3A 63.27(6) . . ?
P35A P34A Fe3A 63.64(7) . . ?
P34 P35 P31 107.52(9) . . ?
P34 P35 Cu9 126.71(9) . . ?
P31 P35 Cu9 124.96(9) . . ?
P34 P35 Fe3 63.44(7) . . ?
P31 P35 Fe3 63.25(7) . . ?
Cu9 P35 Fe3 147.34(8) . . ?
P31A P35A P34A 107.61(9) . . ?
P31A P35A Fe3A 63.55(7) . . ?
P34A P35A Fe3A 63.34(7) . . ?
P45 P41 P42 107.16(9) . . ?
P45 P41 Cu3 126.65(8) . . ?
P42 P41 Cu3 125.79(9) . . ?
P45 P41 Fe4 63.98(6) . . ?
P42 P41 Fe4 63.78(6) . . ?
Cu3 P41 Fe4 143.41(7) . . ?
P45A P41A P42A 107.71(9) . . ?
P45A P41A Cu3A 126.21(8) . . ?
P42A P41A Cu3A 125.68(9) . . ?
P45A P41A Fe4A 63.26(6) . . ?
P42A P41A Fe4A 62.87(6) . . ?
Cu3A P41A Fe4A 145.79(7) . . ?
P41 P42 P43 108.95(9) . . ?
P41 P42 Cu5 123.49(9) . . ?
P43 P42 Cu5 126.76(8) . . ?
P41 P42 Fe4 63.15(6) . . ?
P43 P42 Fe4 63.88(6) . . ?
Cu5 P42 Fe4 148.16(8) . . ?
P41A P42A P43A 108.25(9) . . ?
P41A P42A Cu5A 124.47(9) . . ?
P43A P42A Cu5A 126.23(8) . . ?
P41A P42A Fe4A 64.50(6) . . ?
P43A P42A Fe4A 63.56(6) . . ?
Cu5A P42A Fe4A 147.50(7) . . ?
P42 P43 P44 107.19(9) . . ?
P42 P43 Fe4 63.13(6) . . ?
P44 P43 Fe4 63.43(6) . . ?
P42A P43A P44A 108.06(9) . . ?
P42A P43A Cu8 125.97(8) . . ?
P44A P43A Cu8 124.56(9) . . ?
P42A P43A Fe4A 63.39(6) . . ?
P44A P43A Fe4A 63.66(6) . . ?
Cu8 P43A Fe4A 149.93(8) . . ?
P45 P44 P43 107.48(10) . . ?
P45 P44 Fe4 63.39(6) . . ?
P43 P44 Fe4 63.42(6) . . ?
P43A P44A P45A 107.51(9) . . ?
P43A P44A Cu6 125.51(8) . . ?
P45A P44A Cu6 125.35(8) . . ?
P43A P44A Fe4A 63.33(6) . . ?
P45A P44A Fe4A 63.58(6) . . ?
Cu6 P44A Fe4A 150.43(8) . . ?
P41 P45 P44 109.16(9) . . ?
P41 P45 Cu1 124.18(9) . . ?
P44 P45 Cu1 126.34(9) . . ?
P41 P45 Fe4 63.12(6) . . ?
P44 P45 Fe4 63.93(6) . . ?
Cu1 P45 Fe4 145.36(7) . . ?
P41A P45A P44A 108.44(9) . . ?
P41A P45A Cu1A 124.37(8) . . ?
P44A P45A Cu1A 126.46(9) . . ?
P41A P45A Fe4A 64.26(6) . . ?
P44A P45A Fe4A 63.47(6) . . ?
Cu1A P45A Fe4A 146.49(7) . . ?
P52 P51 P55 106.94(9) . . ?
P52 P51 Cu2 125.52(8) . . ?
P55 P51 Cu2 126.92(8) . . ?
P52 P51 Fe5 63.82(6) . . ?
P55 P51 Fe5 63.75(6) . . ?
Cu2 P51 Fe5 144.88(7) . . ?
P52A P51A P55A 107.40(9) . . ?
P52A P51A Cu2A 125.65(8) . . ?
P55A P51A Cu2A 126.41(8) . . ?
P52A P51A Fe5A 62.94(6) . . ?
P55A P51A Fe5A 62.77(6) . . ?
Cu2A P51A Fe5A 146.88(7) . . ?
P51 P52 P53 108.96(9) . . ?
P51 P52 Cu4A 124.25(9) . . ?
P53 P52 Cu4A 126.16(8) . . ?
P51 P52 Fe5 63.06(6) . . ?
P53 P52 Fe5 63.58(6) . . ?
Cu4A P52 Fe5 147.71(8) . . ?
P51A P52A P53A 108.64(9) . . ?
P51A P52A Cu4 123.93(8) . . ?
P53A P52A Cu4 126.33(8) . . ?
P51A P52A Fe5A 64.44(6) . . ?
P53A P52A Fe5A 63.45(6) . . ?
Cu4 P52A Fe5A 148.24(8) . . ?
P52 P53 P54 107.67(9) . . ?
P52 P53 Fe5 63.36(6) . . ?
P54 P53 Fe5 63.44(6) . . ?
P54A P53A P52A 107.51(9) . . ?
P54A P53A Cu7V 124.57(9) . . ?
P52A P53A Cu7V 126.58(9) . . ?
P54A P53A Fe5A 63.44(6) . . ?
P52A P53A Fe5A 63.31(6) . . ?
Cu7V P53A Fe5A 149.56(9) . . ?
P55 P54 P53 107.21(9) . . ?
P55 P54 Fe5 63.30(6) . . ?
P53 P54 Fe5 63.35(6) . . ?
P55A P54A P53A 107.77(9) . . ?
P55A P54A Cu6 126.42(8) . . ?
P53A P54A Cu6 124.82(8) . . ?
P55A P54A Fe5A 63.24(6) . . ?
P53A P54A Fe5A 63.41(6) . . ?
Cu6 P54A Fe5A 148.45(8) . . ?
P51 P55 P54 109.13(9) . . ?
P51 P55 Cu1 124.60(9) . . ?
P54 P55 Cu1 125.98(8) . . ?
P51 P55 Fe5 63.01(6) . . ?
P54 P55 Fe5 63.63(6) . . ?
Cu1 P55 Fe5 145.53(8) . . ?
P51A P55A P54A 108.66(9) . . ?
P51A P55A Cu1A 125.07(8) . . ?
P54A P55A Cu1A 125.39(8) . . ?
P51A P55A Fe5A 64.51(6) . . ?
P54A P55A Fe5A 63.65(6) . . ?
Cu1A P55A Fe5A 146.96(7) . . ?
P65 P61 P62 108.26(9) . . ?
P65 P61 Cu8 124.93(8) . . ?
P62 P61 Cu8 126.09(8) . . ?
P65 P61 Fe6 63.65(6) . . ?
P62 P61 Fe6 63.59(6) . . ?
Cu8 P61 Fe6 146.89(8) . . ?
P63 P62 P61 107.70(9) . . ?
P63 P62 Cu10 125.32(8) . . ?
P61 P62 Cu10 126.33(9) . . ?
P63 P62 Fe6 63.36(6) . . ?
P61 P62 Fe6 63.25(6) . . ?
Cu10 P62 Fe6 146.71(7) . . ?
P62 P63 P64 108.26(9) . . ?
P62 P63 Cu9 125.85(8) . . ?
P64 P63 Cu9 125.03(9) . . ?
P62 P63 Fe6 63.57(6) . . ?
P64 P63 Fe6 63.61(6) . . ?
Cu9 P63 Fe6 147.64(8) . . ?
P65 P64 P63 107.81(9) . . ?
P65 P64 Cu7V 124.73(8) . . ?
P63 P64 Cu7V 126.69(9) . . ?
P65 P64 Fe6 63.45(6) . . ?
P63 P64 Fe6 63.23(6) . . ?
Cu7V P64 Fe6 147.41(8) . . ?
P61 P65 P64 107.98(9) . . ?
P61 P65 Cu6 125.68(9) . . ?
P64 P65 Cu6 125.42(8) . . ?
P61 P65 Fe6 63.25(6) . . ?
P64 P65 Fe6 63.56(6) . . ?
Cu6 P65 Fe6 148.13(8) . . ?
C15 C11 C12 107.0(6) . . ?
C15 C11 C16 127.2(6) . . ?
C12 C11 C16 125.6(6) . . ?
C15 C11 Fe1 70.7(3) . . ?
C12 C11 Fe1 69.1(3) . . ?
C16 C11 Fe1 129.1(4) . . ?
C12A C11A C15A 107.3(6) . . ?
C12A C11A C16A 126.0(6) . . ?
C15A C11A C16A 126.5(6) . . ?
C12A C11A Fe1A 70.4(3) . . ?
C15A C11A Fe1A 70.3(3) . . ?
C16A C11A Fe1A 127.7(4) . . ?
C13 C12 C11 108.9(6) . . ?
C13 C12 C17 124.7(7) . . ?
C11 C12 C17 126.2(7) . . ?
C13 C12 Fe1 71.1(3) . . ?
C11 C12 Fe1 70.2(3) . . ?
C17 C12 Fe1 128.7(5) . . ?
C11A C12A C13A 108.9(6) . . ?
C11A C12A C17A 125.2(6) . . ?
C13A C12A C17A 125.8(6) . . ?
C11A C12A Fe1A 70.1(3) . . ?
C13A C12A Fe1A 70.5(3) . . ?
C17A C12A Fe1A 128.0(5) . . ?
C12 C13 C14 106.8(6) . . ?
C12 C13 C18 127.1(7) . . ?
C14 C13 C18 126.1(6) . . ?
C12 C13 Fe1 69.1(4) . . ?
C14 C13 Fe1 69.6(3) . . ?
C18 C13 Fe1 127.9(5) . . ?
C12A C13A C14A 107.7(6) . . ?
C12A C13A C18A 126.9(6) . . ?
C14A C13A C18A 125.4(6) . . ?
C12A C13A Fe1A 69.9(3) . . ?
C14A C13A Fe1A 69.7(3) . . ?
C18A C13A Fe1A 128.2(5) . . ?
C15 C14 C13 108.1(6) . . ?
C15 C14 C19 126.5(6) . . ?
C13 C14 C19 125.3(6) . . ?
C15 C14 Fe1 70.4(3) . . ?
C13 C14 Fe1 70.0(3) . . ?
C19 C14 Fe1 128.6(4) . . ?
C15A C14A C13A 107.9(6) . . ?
C15A C14A C19A 126.0(6) . . ?
C13A C14A C19A 125.9(6) . . ?
C15A C14A Fe1A 70.6(3) . . ?
C13A C14A Fe1A 70.3(3) . . ?
C19A C14A Fe1A 128.9(4) . . ?
C11 C15 C14 109.2(6) . . ?
C11 C15 C20 126.0(6) . . ?
C14 C15 C20 124.6(6) . . ?
C11 C15 Fe1 69.9(3) . . ?
C14 C15 Fe1 70.0(3) . . ?
C20 C15 Fe1 128.7(4) . . ?
C14A C15A C11A 108.2(6) . . ?
C14A C15A C20A 126.0(6) . . ?
C11A C15A C20A 125.8(6) . . ?
C14A C15A Fe1A 70.1(3) . . ?
C11A C15A Fe1A 69.5(3) . . ?
C20A C15A Fe1A 127.9(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11A C16A H16D 109.5 . . ?
C11A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C11A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12A C17A H17D 109.5 . . ?
C12A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C12A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13A C18A H18D 109.5 . . ?
C13A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C13A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14A C19A H19D 109.5 . . ?
C14A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C14A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15A C20A H20D 109.5 . . ?
C15A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C15A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C22 C21 C25 107.9(6) . . ?
C22 C21 C26 124.9(6) . . ?
C25 C21 C26 127.2(6) . . ?
C22 C21 Fe2 70.1(3) . . ?
C25 C21 Fe2 70.5(3) . . ?
C26 C21 Fe2 127.0(4) . . ?
C22A C21A C25A 108.3(6) . . ?
C22A C21A C26A 126.1(6) . . ?
C25A C21A C26A 125.6(7) . . ?
C22A C21A Fe2A 71.1(4) . . ?
C25A C21A Fe2A 70.0(3) . . ?
C26A C21A Fe2A 126.1(4) . . ?
C23 C22 C21 108.6(6) . . ?
C23 C22 C27 125.6(7) . . ?
C21 C22 C27 125.7(6) . . ?
C23 C22 Fe2 70.7(3) . . ?
C21 C22 Fe2 69.9(3) . . ?
C27 C22 Fe2 128.7(5) . . ?
C21A C22A C23A 107.2(6) . . ?
C21A C22A C27A 125.5(7) . . ?
C23A C22A C27A 127.2(7) . . ?
C21A C22A Fe2A 69.8(4) . . ?
C23A C22A Fe2A 70.3(3) . . ?
C27A C22A Fe2A 128.3(5) . . ?
C22 C23 C24 107.8(6) . . ?
C22 C23 C28 127.1(6) . . ?
C24 C23 C28 125.0(6) . . ?
C22 C23 Fe2 69.5(4) . . ?
C24 C23 Fe2 69.9(3) . . ?
C28 C23 Fe2 129.7(4) . . ?
C24A C23A C22A 108.9(6) . . ?
C24A C23A C28A 127.1(6) . . ?
C22A C23A C28A 123.9(6) . . ?
C24A C23A Fe2A 69.8(4) . . ?
C22A C23A Fe2A 69.6(4) . . ?
C28A C23A Fe2A 128.7(5) . . ?
C23 C24 C25 108.2(5) . . ?
C23 C24 C29 126.2(7) . . ?
C25 C24 C29 125.5(6) . . ?
C23 C24 Fe2 70.4(3) . . ?
C25 C24 Fe2 70.0(3) . . ?
C29 C24 Fe2 126.4(4) . . ?
C25A C24A C23A 107.0(6) . . ?
C25A C24A C29A 128.2(6) . . ?
C23A C24A C29A 124.7(7) . . ?
C25A C24A Fe2A 69.8(3) . . ?
C23A C24A Fe2A 70.8(4) . . ?
C29A C24A Fe2A 126.8(4) . . ?
C21 C25 C24 107.5(6) . . ?
C21 C25 C30 125.6(6) . . ?
C24 C25 C30 126.8(6) . . ?
C21 C25 Fe2 69.5(3) . . ?
C24 C25 Fe2 69.9(3) . . ?
C30 C25 Fe2 128.0(4) . . ?
C24A C25A C21A 108.6(6) . . ?
C24A C25A C30A 124.9(6) . . ?
C21A C25A C30A 126.4(6) . . ?
C24A C25A Fe2A 70.6(4) . . ?
C21A C25A Fe2A 69.8(3) . . ?
C30A C25A Fe2A 128.3(4) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21A C26A H26D 109.5 . . ?
C21A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C21A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22A C27A H27D 109.5 . . ?
C22A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C22A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23A C28A H28D 109.5 . . ?
C23A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C23A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24A C29A H29D 109.5 . . ?
C24A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C24A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25A C30A H30D 109.5 . . ?
C25A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C25A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C35 C31 C32 107.7(8) . . ?
C35 C31 C36 125.4(7) . . ?
C32 C31 C36 126.7(7) . . ?
C35 C31 Fe3 70.6(4) . . ?
C32 C31 Fe3 70.2(4) . . ?
C36 C31 Fe3 128.4(6) . . ?
C32A C31A C35A 107.8(7) . . ?
C32A C31A C36A 126.3(7) . . ?
C35A C31A C36A 125.9(8) . . ?
C32A C31A Fe3A 70.2(4) . . ?
C35A C31A Fe3A 69.1(4) . . ?
C36A C31A Fe3A 127.8(6) . . ?
C33 C32 C31 108.5(7) . . ?
C33 C32 C37 127.1(8) . . ?
C31 C32 C37 124.3(8) . . ?
C33 C32 Fe3 70.8(4) . . ?
C31 C32 Fe3 69.5(4) . . ?
C37 C32 Fe3 127.9(5) . . ?
C31A C32A C33A 107.6(7) . . ?
C31A C32A C37A 126.4(8) . . ?
C33A C32A C37A 125.9(8) . . ?
C31A C32A Fe3A 70.0(4) . . ?
C33A C32A Fe3A 69.9(4) . . ?
C37A C32A Fe3A 128.7(5) . . ?
C32 C33 C34 108.6(7) . . ?
C32 C33 C38 126.3(8) . . ?
C34 C33 C38 125.0(8) . . ?
C32 C33 Fe3 70.4(4) . . ?
C34 C33 Fe3 69.9(4) . . ?
C38 C33 Fe3 128.4(5) . . ?
C34A C33A C32A 108.4(7) . . ?
C34A C33A C38A 126.7(8) . . ?
C32A C33A C38A 124.7(8) . . ?
C34A C33A Fe3A 70.3(4) . . ?
C32A C33A Fe3A 69.8(4) . . ?
C38A C33A Fe3A 128.9(5) . . ?
C35 C34 C33 106.8(7) . . ?
C35 C34 C39 127.3(7) . . ?
C33 C34 C39 125.7(7) . . ?
C35 C34 Fe3 70.0(4) . . ?
C33 C34 Fe3 69.3(4) . . ?
C39 C34 Fe3 128.7(5) . . ?
C35A C34A C33A 108.2(7) . . ?
C35A C34A C39A 125.6(7) . . ?
C33A C34A C39A 126.2(8) . . ?
C35A C34A Fe3A 69.2(4) . . ?
C33A C34A Fe3A 70.1(4) . . ?
C39A C34A Fe3A 127.7(5) . . ?
C34 C35 C31 108.4(7) . . ?
C34 C35 C40 125.3(8) . . ?
C31 C35 C40 126.4(8) . . ?
C34 C35 Fe3 70.4(4) . . ?
C31 C35 Fe3 69.3(4) . . ?
C40 C35 Fe3 126.5(5) . . ?
C34A C35A C31A 108.1(7) . . ?
C34A C35A C40A 128.4(8) . . ?
C31A C35A C40A 123.4(8) . . ?
C34A C35A Fe3A 71.0(4) . . ?
C31A C35A Fe3A 70.3(4) . . ?
C40A C35A Fe3A 126.6(6) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31A C36A H36D 109.5 . . ?
C31A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C31A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C31A C36A H36K 109.5 . . ?
H36D C36A H36K 141.1 . . ?
H36E C36A H36K 56.3 . . ?
H36F C36A H36K 56.3 . . ?
C31A C36A H36L 109.5 . . ?
H36D C36A H36L 56.3 . . ?
H36E C36A H36L 141.1 . . ?
H36F C36A H36L 56.3 . . ?
H36K C36A H36L 109.5 . . ?
C31A C36A H36M 109.5 . . ?
H36D C36A H36M 56.3 . . ?
H36E C36A H36M 56.3 . . ?
H36F C36A H36M 141.1 . . ?
H36K C36A H36M 109.5 . . ?
H36L C36A H36M 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32A C37A H37D 109.5 . . ?
C32A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C32A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33A C38A H38D 109.5 . . ?
C33A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C33A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34A C39A H39D 109.5 . . ?
C34A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C34A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35A C40A H40D 109.5 . . ?
C35A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C35A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C42 C41 C45 109.3(6) . . ?
C42 C41 C46 125.2(6) . . ?
C45 C41 C46 125.5(6) . . ?
C42 C41 Fe4 70.3(3) . . ?
C45 C41 Fe4 70.5(3) . . ?
C46 C41 Fe4 126.9(4) . . ?
C42A C41A C45A 108.0(5) . . ?
C42A C41A C46A 125.4(6) . . ?
C45A C41A C46A 126.6(6) . . ?
C42A C41A Fe4A 70.0(3) . . ?
C45A C41A Fe4A 70.1(3) . . ?
C46A C41A Fe4A 126.7(4) . . ?
C41 C42 C43 108.2(6) . . ?
C41 C42 C47 125.8(6) . . ?
C43 C42 C47 125.9(6) . . ?
C41 C42 Fe4 70.0(3) . . ?
C43 C42 Fe4 70.5(3) . . ?
C47 C42 Fe4 127.3(4) . . ?
C41A C42A C43A 108.6(5) . . ?
C41A C42A C47A 125.7(6) . . ?
C43A C42A C47A 125.7(6) . . ?
C41A C42A Fe4A 70.1(3) . . ?
C43A C42A Fe4A 70.1(3) . . ?
C47A C42A Fe4A 126.8(4) . . ?
C42 C43 C44 108.0(6) . . ?
C42 C43 C48 126.4(6) . . ?
C44 C43 C48 125.5(6) . . ?
C42 C43 Fe4 69.8(3) . . ?
C44 C43 Fe4 70.0(3) . . ?
C48 C43 Fe4 126.4(4) . . ?
C44A C43A C42A 107.2(5) . . ?
C44A C43A C48A 126.6(6) . . ?
C42A C43A C48A 126.1(6) . . ?
C44A C43A Fe4A 69.9(3) . . ?
C42A C43A Fe4A 69.9(3) . . ?
C48A C43A Fe4A 127.4(4) . . ?
C43 C44 C45 107.2(5) . . ?
C43 C44 C49 126.8(6) . . ?
C45 C44 C49 126.0(6) . . ?
C43 C44 Fe4 69.7(3) . . ?
C45 C44 Fe4 69.6(3) . . ?
C49 C44 Fe4 127.5(4) . . ?
C43A C44A C45A 109.0(5) . . ?
C43A C44A C49A 124.9(6) . . ?
C45A C44A C49A 126.0(6) . . ?
C43A C44A Fe4A 70.3(3) . . ?
C45A C44A Fe4A 70.3(3) . . ?
C49A C44A Fe4A 126.7(4) . . ?
C41 C45 C44 107.4(6) . . ?
C41 C45 C50 127.1(6) . . ?
C44 C45 C50 125.5(6) . . ?
C41 C45 Fe4 69.8(3) . . ?
C44 C45 Fe4 70.1(3) . . ?
C50 C45 Fe4 126.1(4) . . ?
C44A C45A C41A 107.1(6) . . ?
C44A C45A C50A 126.5(6) . . ?
C41A C45A C50A 126.3(6) . . ?
C44A C45A Fe4A 69.7(3) . . ?
C41A C45A Fe4A 69.7(3) . . ?
C50A C45A Fe4A 127.2(4) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41A C46A H46D 109.5 . . ?
C41A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C41A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42A C47A H47D 109.5 . . ?
C42A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C42A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43A C48A H48D 109.5 . . ?
C43A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C43A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44A C49A H49D 109.5 . . ?
C44A C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
C44A C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45A C50A H50D 109.5 . . ?
C45A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C45A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C55 C51 C52 108.2(6) . . ?
C55 C51 C56 124.9(7) . . ?
C52 C51 C56 126.9(7) . . ?
C55 C51 Fe5 69.6(4) . . ?
C52 C51 Fe5 69.9(4) . . ?
C56 C51 Fe5 127.0(5) . . ?
C52A C51A C55A 107.6(5) . . ?
C52A C51A C56A 126.5(6) . . ?
C55A C51A C56A 125.7(6) . . ?
C52A C51A Fe5A 70.4(3) . . ?
C55A C51A Fe5A 70.4(3) . . ?
C56A C51A Fe5A 127.8(4) . . ?
C53 C52 C51 107.3(6) . . ?
C53 C52 C57 127.0(7) . . ?
C51 C52 C57 125.6(7) . . ?
C53 C52 Fe5 69.4(4) . . ?
C51 C52 Fe5 70.0(4) . . ?
C57 C52 Fe5 127.9(5) . . ?
C53A C52A C51A 107.8(6) . . ?
C53A C52A C57A 127.1(6) . . ?
C51A C52A C57A 125.1(6) . . ?
C53A C52A Fe5A 69.6(4) . . ?
C51A C52A Fe5A 69.9(3) . . ?
C57A C52A Fe5A 126.8(4) . . ?
C52 C53 C54 108.9(6) . . ?
C52 C53 C58 125.1(6) . . ?
C54 C53 C58 125.9(6) . . ?
C52 C53 Fe5 71.0(4) . . ?
C54 C53 Fe5 70.0(3) . . ?
C58 C53 Fe5 127.2(4) . . ?
C52A C53A C54A 108.8(6) . . ?
C52A C53A C58A 125.5(6) . . ?
C54A C53A C58A 125.6(6) . . ?
C52A C53A Fe5A 70.8(4) . . ?
C54A C53A Fe5A 69.7(3) . . ?
C58A C53A Fe5A 127.4(5) . . ?
C53 C54 C55 107.5(6) . . ?
C53 C54 C59 125.9(6) . . ?
C55 C54 C59 126.6(6) . . ?
C53 C54 Fe5 69.9(3) . . ?
C55 C54 Fe5 70.1(3) . . ?
C59 C54 Fe5 125.4(4) . . ?
C55A C54A C53A 107.1(5) . . ?
C55A C54A C59A 126.9(6) . . ?
C53A C54A C59A 126.0(6) . . ?
C55A C54A Fe5A 71.3(3) . . ?
C53A C54A Fe5A 69.8(3) . . ?
C59A C54A Fe5A 126.3(4) . . ?
C51 C55 C54 108.1(6) . . ?
C51 C55 C60 126.6(6) . . ?
C54 C55 C60 125.3(6) . . ?
C51 C55 Fe5 70.8(4) . . ?
C54 C55 Fe5 69.7(3) . . ?
C60 C55 Fe5 128.3(5) . . ?
C54A C55A C51A 108.6(5) . . ?
C54A C55A C60A 127.1(6) . . ?
C51A C55A C60A 124.3(6) . . ?
C54A C55A Fe5A 69.4(3) . . ?
C51A C55A Fe5A 69.4(3) . . ?
C60A C55A Fe5A 127.8(5) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C51 C56 H56K 109.5 . . ?
H56A C56 H56K 141.1 . . ?
H56B C56 H56K 56.3 . . ?
H56C C56 H56K 56.3 . . ?
C51 C56 H56L 109.5 . . ?
H56A C56 H56L 56.3 . . ?
H56B C56 H56L 141.1 . . ?
H56C C56 H56L 56.3 . . ?
H56K C56 H56L 109.5 . . ?
C51 C56 H56M 109.5 . . ?
H56A C56 H56M 56.3 . . ?
H56B C56 H56M 56.3 . . ?
H56C C56 H56M 141.1 . . ?
H56K C56 H56M 109.5 . . ?
H56L C56 H56M 109.5 . . ?
C51A C56A H56D 109.5 . . ?
C51A C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C51A C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C52A C57A H57D 109.5 . . ?
C52A C57A H57E 109.5 . . ?
H57D C57A H57E 109.5 . . ?
C52A C57A H57F 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C53A C58A H58D 109.5 . . ?
C53A C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
C53A C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C54A C59A H59D 109.5 . . ?
C54A C59A H59E 109.5 . . ?
H59D C59A H59E 109.5 . . ?
C54A C59A H59F 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C55A C60A H60D 109.5 . . ?
C55A C60A H60E 109.5 . . ?
H60D C60A H60E 109.5 . . ?
C55A C60A H60F 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C65 C61 C62 108.0(5) . . ?
C65 C61 C66 125.9(6) . . ?
C62 C61 C66 126.1(6) . . ?
C65 C61 Fe6 70.3(3) . . ?
C62 C61 Fe6 69.7(3) . . ?
C66 C61 Fe6 127.6(4) . . ?
C63 C62 C61 108.5(5) . . ?
C63 C62 C67 125.1(6) . . ?
C61 C62 C67 126.4(6) . . ?
C63 C62 Fe6 70.2(3) . . ?
C61 C62 Fe6 70.0(3) . . ?
C67 C62 Fe6 127.0(4) . . ?
C62 C63 C64 107.6(5) . . ?
C62 C63 C68 127.0(6) . . ?
C64 C63 C68 125.3(6) . . ?
C62 C63 Fe6 69.9(3) . . ?
C64 C63 Fe6 70.4(3) . . ?
C68 C63 Fe6 128.1(4) . . ?
C65 C64 C63 107.7(5) . . ?
C65 C64 C69 126.6(6) . . ?
C63 C64 C69 125.7(6) . . ?
C65 C64 Fe6 69.6(3) . . ?
C63 C64 Fe6 69.1(3) . . ?
C69 C64 Fe6 126.5(4) . . ?
C61 C65 C64 108.2(5) . . ?
C61 C65 C70 125.7(6) . . ?
C64 C65 C70 126.1(6) . . ?
C61 C65 Fe6 69.7(3) . . ?
C64 C65 Fe6 70.5(3) . . ?
C70 C65 Fe6 126.1(4) . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C63 C68 H68K 109.5 . . ?
H68A C68 H68K 141.1 . . ?
H68B C68 H68K 56.3 . . ?
H68C C68 H68K 56.3 . . ?
C63 C68 H68L 109.5 . . ?
H68A C68 H68L 56.3 . . ?
H68B C68 H68L 141.1 . . ?
H68C C68 H68L 56.3 . . ?
H68K C68 H68L 109.5 . . ?
C63 C68 H68M 109.5 . . ?
H68A C68 H68M 56.3 . . ?
H68B C68 H68M 56.3 . . ?
H68C C68 H68M 141.1 . . ?
H68K C68 H68M 109.5 . . ?
H68L C68 H68M 109.5 . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C64 C69 H69K 109.5 . . ?
H69A C69 H69K 141.1 . . ?
H69B C69 H69K 56.3 . . ?
H69C C69 H69K 56.3 . . ?
C64 C69 H69L 109.5 . . ?
H69A C69 H69L 56.3 . . ?
H69B C69 H69L 141.1 . . ?
H69C C69 H69L 56.3 . . ?
H69K C69 H69L 109.5 . . ?
C64 C69 H69M 109.5 . . ?
H69A C69 H69M 56.3 . . ?
H69B C69 H69M 56.3 . . ?
H69C C69 H69M 141.1 . . ?
H69K C69 H69M 109.5 . . ?
H69L C69 H69M 109.5 . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Cl11 C1S Cl12 108.6(7) . . ?
Cl11 C1S H1SA 110.0 . . ?
Cl12 C1S H1SA 110.0 . . ?
Cl11 C1S H1SB 110.0 . . ?
Cl12 C1S H1SB 110.0 . . ?
H1SA C1S H1SB 108.4 . . ?
C1SA C1S H1SC 107.5 . . ?
N1S C1SA C1S 168.8(18) . . ?
Cl22 C2S Cl21 109.0(6) . . ?
Cl22 C2S H2SA 109.9 . . ?
Cl21 C2S H2SA 109.9 . . ?
Cl22 C2S H2SB 109.9 . . ?
Cl21 C2S H2SB 109.9 . . ?
H2SA C2S H2SB 108.3 . . ?
Cl32 C3S Cl31 109.5(7) . . ?
Cl32 C3S H3SA 109.8 . . ?
Cl31 C3S H3SA 109.8 . . ?
Cl32 C3S H3SB 109.8 . . ?
Cl31 C3S H3SB 109.8 . . ?
H3SA C3S H3SB 108.2 . . ?
Cl41 C41S Cl42 126.9(18) . . ?
Cl41 C41S H41A 105.6 . . ?
Cl42 C41S H41A 105.6 . . ?
Cl41 C41S H41B 105.6 . . ?
Cl42 C41S H41B 105.6 . . ?
H41A C41S H41B 106.1 . . ?
Cl43 C42S Cl44 135.8(11) . . ?
Cl43 C42S H42A 103.2 . . ?
Cl44 C42S H42A 103.2 . . ?
Cl43 C42S H42B 103.2 . . ?
Cl44 C42S H42B 103.2 . . ?
H42A C42S H42B 105.2 . . ?
Cl52 C5S Cl51 114.1(12) . . ?
Cl52 C5S H5S1 108.7 . . ?
Cl51 C5S H5S1 108.7 . . ?
Cl52 C5S H5S2 108.7 . . ?
Cl51 C5S H5S2 108.7 . . ?
H5S1 C5S H5S2 107.6 . . ?
Cl54 C5SA Cl53 113(2) . . ?
Cl54 C5SA H5S3 109.0 . . ?
Cl53 C5SA H5S3 109.0 . . ?
Cl54 C5SA H5S4 109.0 . . ?
Cl53 C5SA H5S4 109.0 . . ?
H5S3 C5SA H5S4 107.8 . . ?
N6S C61S C62S 173(2) . . ?
C61S C62S H62A 109.5 . . ?
C61S C62S H62B 109.5 . . ?
H62A C62S H62B 109.5 . . ?
C61S C62S H62C 109.5 . . ?
H62A C62S H62C 109.5 . . ?
H62B C62S H62C 109.5 . . ?

_refine_diff_density_max         2.029
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.164


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
