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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_compound2_rev1
_database_code_depnum_ccdc_archive 'CCDC 1520428'
_audit_update_record             
;
2017-05-01 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;
_audit_creation_date             2017-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H48 Br6 Fe2 N6 O12 Zn3, 2(C N O2)'
_chemical_formula_sum            'C56 H48 Br6 Fe2 N8 O16 Zn3'
_chemical_formula_weight         1876.29
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -z'

_cell_length_a                   12.8153(16)
_cell_length_b                   12.8153(16)
_cell_length_c                   38.817(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5520.9(16)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11316
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      27.5
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    4.668
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_exptl_absorpt_special_details   ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            32005
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         3.149

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Mitegen
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6197
_reflns_number_total             6717
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
SUPERFLIP (Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790)
;

_refine_diff_density_max         2.816
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 
;
 Flack x determined using 2506 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6717
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0744P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1104
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4A-C28A
 1.48 with sigma of 0.01
 N4A-O8A
 1.22 with sigma of 0.01
 N4A-O7A
 1.22 with sigma of 0.01
 N4B-C28B
 1.48 with sigma of 0.01
 N4B-O8A
 1.22 with sigma of 0.01
 N4B-O7B
 1.22 with sigma of 0.01
 C28A-C28B
 2.9 with sigma of 0.02
 O7A-C28A
 2.3 with sigma of 0.02
 O8A-C28A
 2.3 with sigma of 0.02
 O8A-O7A
 2.16 with sigma of 0.02
 O7B-C28B
 2.3 with sigma of 0.02
 O8B-C28B
 2.3 with sigma of 0.02
 O8B-O7B
 2.16 with sigma of 0.02
3. Restrained planarity
 N4A, C28A, O7A, O8A
 with sigma of 0.01
 C28B, O7B, N4B, O8B
 with sigma of 0.00001
4. Uiso/Uaniso restraints and constraints
Uiso(O8A) = Uiso(O7A) = Uiso(N4A) = Uiso(C28A)
Uiso(O7B) = Uiso(N4B) = Uiso(O8B) = Uiso(C28B)
5. Others
 Sof(N4B)=Sof(C28B)=Sof(O7B)=Sof(O8B)=1-FVAR(1)
 Sof(N4A)=Sof(C28A)=Sof(O7A)=Sof(O8A)=FVAR(1)
6.a Me refined with riding coordinates:
 C27(H27A,H27B,H27C)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C25(H25), C20(H20), C22(H22), C19(H19), C23(H23)
6.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.3136(7) 0.5715(7) 0.24508(19) 0.0272(16) Uani 1 1 d . . . . .
H1 H 0.2858 0.6272 0.2478 0.033 Uiso 1 1 calc R . . . .
C2 C 0.3809(7) 0.5587(7) 0.27183(18) 0.0235(15) Uani 1 1 d . . . . .
H2 H 0.3973 0.6047 0.2924 0.028 Uiso 1 1 calc R . . . .
C3 C 0.4224(6) 0.4793(6) 0.26787(17) 0.0213(14) Uani 1 1 d . . . . .
C4 C 0.4024(7) 0.4188(6) 0.23650(18) 0.0283(16) Uani 1 1 d . . . . .
H4 H 0.4361 0.3687 0.2323 0.034 Uiso 1 1 calc R . . . .
C5 C 0.3333(7) 0.4323(7) 0.21166(18) 0.0281(16) Uani 1 1 d . . . . .
H5 H 0.3170 0.3876 0.1909 0.034 Uiso 1 1 calc R . . . .
C6 C 0.4832(7) 0.4558(6) 0.29777(18) 0.0229(15) Uani 1 1 d . . . . .
C7 C 0.5689(7) 0.4217(7) 0.29194(18) 0.0273(16) Uani 1 1 d . . . . .
H7 H 0.5883 0.4139 0.2688 0.033 Uiso 1 1 calc R . . . .
C8 C 0.6283(6) 0.3983(6) 0.31870(18) 0.0221(14) Uani 1 1 d . . . . .
C9 C 0.7166(7) 0.3579(7) 0.31010(19) 0.0263(16) Uani 1 1 d . . . . .
H9A H 0.7797 0.3871 0.3277 0.040 Uiso 1 1 calc GR . . . .
H9B H 0.7531 0.3904 0.2876 0.040 Uiso 1 1 calc GR . . . .
H9C H 0.6747 0.2697 0.3093 0.040 Uiso 1 1 calc GR . . . .
C10 C 0.1987(6) -0.1139(7) 0.33057(19) 0.0246(15) Uani 1 1 d . . . . .
H10 H 0.2124 -0.1340 0.3081 0.029 Uiso 1 1 calc R . . . .
C11 C 0.2650(7) 0.0065(7) 0.34160(19) 0.0257(16) Uani 1 1 d . . . . .
H11 H 0.3229 0.0668 0.3268 0.031 Uiso 1 1 calc R . . . .
C12 C 0.2445(6) 0.0362(7) 0.37465(19) 0.0236(14) Uani 1 1 d . . . . .
C13 C 0.1560(7) -0.0546(7) 0.39425(19) 0.0300(16) Uani 1 1 d . . . . .
H13 H 0.1370 -0.0370 0.4164 0.036 Uiso 1 1 calc R . . . .
C14 C 0.0955(7) -0.1699(7) 0.38193(19) 0.0297(17) Uani 1 1 d . . . . .
H14 H 0.0355 -0.2313 0.3960 0.036 Uiso 1 1 calc R . . . .
C15 C 0.3230(6) 0.1593(6) 0.38766(18) 0.0220(14) Uani 1 1 d . . . . .
C16 C 0.3444(7) 0.1743(7) 0.42252(19) 0.0283(16) Uani 1 1 d . . . . .
H16 H 0.2930 0.1107 0.4376 0.034 Uiso 1 1 calc R . . . .
C17 C 0.4415(7) 0.2825(7) 0.43711(19) 0.0263(16) Uani 1 1 d . . . . .
C18 C 0.4638(8) 0.2863(8) 0.47540(19) 0.0341(18) Uani 1 1 d . . . . .
H18A H 0.5508 0.3277 0.4798 0.051 Uiso 1 1 calc GR . . . .
H18B H 0.4264 0.2039 0.4844 0.051 Uiso 1 1 calc GR . . . .
H18C H 0.4288 0.3297 0.4869 0.051 Uiso 1 1 calc GR . . . .
C24 C 0.3436(6) 0.4922(6) 0.41851(17) 0.0202(14) Uani 1 1 d . . . . .
C25 C 0.4494(7) 0.5892(7) 0.43185(18) 0.0241(15) Uani 1 1 d . . . . .
H25 H 0.4437 0.6283 0.4520 0.029 Uiso 1 1 calc R . . . .
C26 C 0.5631(7) 0.6313(7) 0.41688(19) 0.0270(16) Uani 1 1 d . . . . .
C27 C 0.6726(8) 0.7371(9) 0.4328(2) 0.042(2) Uani 1 1 d . . . . .
H27A H 0.6483 0.7644 0.4533 0.064 Uiso 1 1 calc R . . . .
H27B H 0.7310 0.7125 0.4394 0.064 Uiso 1 1 calc R . . . .
H27C H 0.7095 0.8031 0.4161 0.064 Uiso 1 1 calc R . . . .
Br1 Br 0.05835(8) -0.43516(8) 0.28370(2) 0.0375(2) Uani 1 1 d . . . . .
Br2 Br 0.18710(7) 0.70000(8) 0.17658(2) 0.0372(2) Uani 1 1 d . . . . .
Br3 Br 0.15770(8) 0.39648(9) 0.13259(2) 0.0431(3) Uani 1 1 d . . . . .
Fe1 Fe 0.47836(9) 0.41955(9) 0.37315(2) 0.0203(2) Uani 1 1 d . . . . .
Zn1 Zn 0.16338(8) 0.50624(8) 0.18221(2) 0.0277(2) Uani 1 1 d . . . . .
Zn2 Zn 0.0000 -0.37291(9) 0.3333 0.0242(3) Uani 1 2 d S T P . .
N1 N 0.2875(5) 0.5068(6) 0.21567(15) 0.0246(13) Uani 1 1 d . . . . .
N2 N 0.1179(6) -0.2000(6) 0.35043(15) 0.0257(13) Uani 1 1 d . . . . .
O1 O 0.4474(5) 0.4696(5) 0.32745(12) 0.0242(11) Uani 1 1 d . . . . .
O2 O 0.6118(4) 0.4077(4) 0.35058(12) 0.0230(10) Uani 1 1 d . . . . .
O3 O 0.3727(5) 0.2442(5) 0.36464(12) 0.0264(11) Uani 1 1 d . . . . .
O4 O 0.5112(4) 0.3757(4) 0.42010(12) 0.0236(10) Uani 1 1 d . . . . .
O5 O 0.3380(4) 0.4268(4) 0.39295(11) 0.0206(10) Uani 1 1 d . . . . .
O6 O 0.5821(5) 0.5873(4) 0.39010(12) 0.0230(10) Uani 1 1 d . . . . .
N4A N 0.1277(15) 0.2162(15) 0.2960(3) 0.099(5) Uiso 0.54(2) 1 d D . . A 1
C28A C 0.145(3) 0.313(2) 0.3199(6) 0.099(5) Uiso 0.54(2) 1 d D . . A 1
O7A O 0.0301(15) 0.1424(18) 0.2838(5) 0.099(5) Uiso 0.54(2) 1 d D . . A 1
O8A O 0.2132(11) 0.2079(17) 0.2879(5) 0.099(5) Uiso 0.54(2) 1 d D . . A 1
N4B N 0.10464(13) 0.17158(10) 0.29283(16) 0.154(10) Uiso 0.46(2) 1 d D . . A 2
C28B C 0.1452(4) 0.1815(3) 0.2576(3) 0.154(10) Uiso 0.46(2) 1 d D . . A 2
O7B O -0.0037(4) 0.0913(3) 0.2956(4) 0.154(10) Uiso 0.46(2) 1 d D . . A 2
O8B O 0.1648(3) 0.2306(2) 0.3157(3) 0.154(10) Uiso 0.46(2) 1 d D . . A 2
C21 C 0.2243(6) 0.4590(7) 0.43407(17) 0.0223(14) Uani 1 1 d . . . . .
C20 C 0.1991(7) 0.5447(7) 0.44726(17) 0.0242(15) Uani 1 1 d . . . . .
H20 H 0.2596 0.6273 0.4476 0.029 Uiso 1 1 calc R . . . .
C22 C 0.1350(7) 0.3395(7) 0.43468(19) 0.0269(16) Uani 1 1 d . . . . .
H22 H 0.1484 0.2788 0.4253 0.032 Uiso 1 1 calc R . . . .
C19 C 0.0848(6) 0.5086(7) 0.45994(17) 0.0230(15) Uani 1 1 d . . . . .
H19 H 0.0668 0.5680 0.4678 0.028 Uiso 1 1 calc R . . . .
C23 C 0.0233(7) 0.3098(7) 0.4496(2) 0.0297(17) Uani 1 1 d . . . . .
H23 H -0.0372 0.2274 0.4513 0.036 Uiso 1 1 calc R . . . .
N3 N -0.0003(5) 0.3927(6) 0.46139(15) 0.0244(13) Uani 1 1 d . . . . .


_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
C1 H1 0.9500 . ?
C1 C2 1.410(10) . ?
C1 N1 1.351(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(11) . ?
C3 C4 1.397(10) . ?
C3 C6 1.510(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(11) . ?
C5 H5 0.9500 . ?
C5 N1 1.357(10) . ?
C6 C7 1.388(11) . ?
C6 O1 1.285(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.406(11) . ?
C8 C9 1.499(10) . ?
C8 O2 1.271(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.405(10) . ?
C10 N2 1.319(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(10) . ?
C12 C13 1.378(11) . ?
C12 C15 1.473(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.367(11) . ?
C14 H14 0.9500 . ?
C14 N2 1.355(10) . ?
C15 C16 1.375(10) . ?
C15 O3 1.301(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.437(11) . ?
C17 C18 1.510(10) . ?
C17 O4 1.263(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24 C25 1.402(10) . ?
C24 O5 1.278(8) . ?
C24 C21 1.494(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(10) . ?
C26 C27 1.513(11) . ?
C26 O6 1.264(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Br1 Zn2 2.3459(10) . ?
Br2 Zn1 2.3561(13) . ?
Br3 Zn1 2.3644(13) . ?
Fe1 O1 1.992(5) . ?
Fe1 O2 1.994(5) . ?
Fe1 O3 1.988(5) . ?
Fe1 O4 2.012(5) . ?
Fe1 O5 2.001(5) . ?
Fe1 O6 1.991(5) . ?
Zn1 N1 2.051(6) . ?
Zn1 N3 2.060(6) 5 ?
Zn2 Br1 2.3459(10) 5 ?
Zn2 N2 2.070(6) . ?
Zn2 N2 2.070(6) 5 ?
N4A C28A 1.471(12) . ?
N4A O7A 1.225(12) . ?
N4A O8A 1.195(12) . ?
N4B C28B 1.446(10) . ?
N4B O7B 1.252(4) . ?
N4B O8B 1.170(11) . ?
C21 C20 1.387(11) . ?
C21 C22 1.380(11) . ?
C20 H20 0.9500 . ?
C20 C19 1.387(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.410(10) . ?
C19 H19 0.9500 . ?
C19 N3 1.334(10) . ?
C23 H23 0.9500 . ?
C23 N3 1.322(10) . ?
N3 Zn1 2.060(6) 5 ?

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
C2 C1 H1 119.0 . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(7) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(7) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 118.5(6) . . ?
C2 C3 C6 119.5(6) . . ?
C4 C3 C6 121.9(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(7) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 118.7 . . ?
N1 C5 C4 122.6(7) . . ?
N1 C5 H5 118.7 . . ?
C7 C6 C3 120.4(6) . . ?
O1 C6 C3 113.9(6) . . ?
O1 C6 C7 125.7(7) . . ?
C6 C7 H7 118.5 . . ?
C6 C7 C8 123.0(7) . . ?
C8 C7 H7 118.5 . . ?
C7 C8 C9 119.5(6) . . ?
O2 C8 C7 124.4(7) . . ?
O2 C8 C9 116.1(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10 119.0 . . ?
N2 C10 H10 119.0 . . ?
N2 C10 C11 122.1(7) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(7) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C15 119.0(7) . . ?
C13 C12 C11 117.6(7) . . ?
C13 C12 C15 123.2(7) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(7) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 118.8 . . ?
N2 C14 C13 122.5(7) . . ?
N2 C14 H14 118.8 . . ?
C16 C15 C12 117.9(7) . . ?
O3 C15 C12 116.5(6) . . ?
O3 C15 C16 125.4(7) . . ?
C15 C16 H16 118.7 . . ?
C15 C16 C17 122.6(7) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C18 118.5(7) . . ?
O4 C17 C16 124.6(6) . . ?
O4 C17 C18 116.8(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C25 C24 C21 120.1(6) . . ?
O5 C24 C25 125.5(6) . . ?
O5 C24 C21 114.4(6) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 C24 123.1(7) . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C27 119.7(7) . . ?
O6 C26 C25 124.4(7) . . ?
O6 C26 C27 115.9(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 Fe1 O2 87.1(2) . . ?
O1 Fe1 O4 177.6(2) . . ?
O1 Fe1 O5 89.9(2) . . ?
O2 Fe1 O4 94.0(2) . . ?
O2 Fe1 O5 176.2(2) . . ?
O3 Fe1 O1 94.8(2) . . ?
O3 Fe1 O2 88.1(2) . . ?
O3 Fe1 O4 87.4(2) . . ?
O3 Fe1 O5 89.8(2) . . ?
O3 Fe1 O6 170.2(2) . . ?
O5 Fe1 O4 89.0(2) . . ?
O6 Fe1 O1 94.6(2) . . ?
O6 Fe1 O2 95.3(2) . . ?
O6 Fe1 O4 83.2(2) . . ?
O6 Fe1 O5 87.4(2) . . ?
Br2 Zn1 Br3 120.05(5) . . ?
N1 Zn1 Br2 111.33(18) . . ?
N1 Zn1 Br3 108.14(18) . . ?
N1 Zn1 N3 103.8(2) . 5 ?
N3 Zn1 Br2 109.49(19) 5 . ?
N3 Zn1 Br3 102.50(18) 5 . ?
Br1 Zn2 Br1 120.07(7) . 5 ?
N2 Zn2 Br1 116.18(17) 5 5 ?
N2 Zn2 Br1 105.28(17) . 5 ?
N2 Zn2 Br1 105.28(17) 5 . ?
N2 Zn2 Br1 116.18(17) . . ?
N2 Zn2 N2 90.2(3) 5 . ?
C1 N1 C5 117.9(6) . . ?
C1 N1 Zn1 119.4(5) . . ?
C5 N1 Zn1 122.2(5) . . ?
C10 N2 C14 118.6(6) . . ?
C10 N2 Zn2 123.7(5) . . ?
C14 N2 Zn2 116.7(5) . . ?
C6 O1 Fe1 127.7(5) . . ?
C8 O2 Fe1 128.6(5) . . ?
C15 O3 Fe1 127.1(5) . . ?
C17 O4 Fe1 126.2(5) . . ?
C24 O5 Fe1 124.9(4) . . ?
C26 O6 Fe1 125.5(5) . . ?
O7A N4A C28A 123.7(17) . . ?
O8A N4A C28A 119.0(17) . . ?
O8A N4A O7A 117.3(16) . . ?
O7B N4B C28B 110.8(8) . . ?
O8B N4B C28B 124.6(5) . . ?
O8B N4B O7B 124.6(9) . . ?
C20 C21 C24 122.3(7) . . ?
C22 C21 C24 119.1(7) . . ?
C22 C21 C20 118.6(7) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 C21 119.5(7) . . ?
C19 C20 H20 120.3 . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.3(7) . . ?
C23 C22 H22 120.9 . . ?
C20 C19 H19 119.2 . . ?
N3 C19 C20 121.7(7) . . ?
N3 C19 H19 119.2 . . ?
C22 C23 H23 118.8 . . ?
N3 C23 C22 122.3(7) . . ?
N3 C23 H23 118.8 . . ?
C19 N3 Zn1 120.1(5) . 5 ?
C23 N3 Zn1 120.3(5) . 5 ?
C23 N3 C19 119.5(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 3.7(10) . . . . ?
C1 C2 C3 C6 -173.7(7) . . . . ?
C2 C1 N1 C5 -3.2(10) . . . . ?
C2 C1 N1 Zn1 168.4(5) . . . . ?
C2 C3 C4 C5 -5.5(10) . . . . ?
C2 C3 C6 C7 -152.0(7) . . . . ?
C2 C3 C6 O1 28.4(9) . . . . ?
C3 C4 C5 N1 3.0(11) . . . . ?
C3 C6 C7 C8 -179.8(7) . . . . ?
C3 C6 O1 Fe1 167.5(5) . . . . ?
C4 C3 C6 C7 30.6(11) . . . . ?
C4 C3 C6 O1 -149.0(7) . . . . ?
C4 C5 N1 C1 1.3(11) . . . . ?
C4 C5 N1 Zn1 -170.0(6) . . . . ?
C6 C3 C4 C5 171.9(7) . . . . ?
C6 C7 C8 C9 177.9(7) . . . . ?
C6 C7 C8 O2 -1.3(12) . . . . ?
C7 C6 O1 Fe1 -12.1(11) . . . . ?
C7 C8 O2 Fe1 15.2(10) . . . . ?
C9 C8 O2 Fe1 -164.0(5) . . . . ?
C10 C11 C12 C13 -2.5(11) . . . . ?
C10 C11 C12 C15 173.3(6) . . . . ?
C11 C10 N2 C14 2.5(11) . . . . ?
C11 C10 N2 Zn2 170.5(5) . . . . ?
C11 C12 C13 C14 3.0(12) . . . . ?
C11 C12 C15 C16 -148.9(7) . . . . ?
C11 C12 C15 O3 26.8(10) . . . . ?
C12 C13 C14 N2 -0.8(13) . . . . ?
C12 C15 C16 C17 163.6(7) . . . . ?
C12 C15 O3 Fe1 177.8(5) . . . . ?
C13 C12 C15 C16 26.7(11) . . . . ?
C13 C12 C15 O3 -157.6(7) . . . . ?
C13 C14 N2 C10 -2.0(11) . . . . ?
C13 C14 N2 Zn2 -170.9(6) . . . . ?
C15 C12 C13 C14 -172.7(7) . . . . ?
C15 C16 C17 C18 -175.0(7) . . . . ?
C15 C16 C17 O4 4.5(13) . . . . ?
C16 C15 O3 Fe1 -6.9(10) . . . . ?
C16 C17 O4 Fe1 20.1(11) . . . . ?
C18 C17 O4 Fe1 -160.5(5) . . . . ?
C24 C25 C26 C27 179.6(8) . . . . ?
C24 C25 C26 O6 0.3(12) . . . . ?
C24 C21 C20 C19 177.1(6) . . . . ?
C24 C21 C22 C23 179.6(7) . . . . ?
C25 C24 O5 Fe1 15.8(10) . . . . ?
C25 C24 C21 C20 34.8(10) . . . . ?
C25 C24 C21 C22 -146.7(7) . . . . ?
C25 C26 O6 Fe1 -24.7(10) . . . . ?
C27 C26 O6 Fe1 156.0(6) . . . . ?
N1 C1 C2 C3 0.7(11) . . . . ?
N2 C10 C11 C12 -0.2(11) . . . . ?
O1 C6 C7 C8 -0.3(12) . . . . ?
O3 C15 C16 C17 -11.6(12) . . . . ?
O5 C24 C25 C26 4.3(12) . . . . ?
O5 C24 C21 C20 -144.4(7) . . . . ?
O5 C24 C21 C22 34.1(9) . . . . ?
C21 C24 C25 C26 -174.8(7) . . . . ?
C21 C24 O5 Fe1 -165.0(4) . . . . ?
C21 C20 C19 N3 3.3(10) . . . . ?
C21 C22 C23 N3 3.5(12) . . . . ?
C20 C21 C22 C23 -1.9(11) . . . . ?
C20 C19 N3 Zn1 174.4(5) . . . 5 ?
C20 C19 N3 C23 -1.8(11) . . . . ?
C22 C21 C20 C19 -1.4(10) . . . . ?
C22 C23 N3 Zn1 -177.9(6) . . . 5 ?
C22 C23 N3 C19 -1.7(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound3_rev1
_database_code_depnum_ccdc_archive 'CCDC 1520429'
_audit_update_record             
;
2017-05-01 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;
_audit_creation_date             2017-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H48 Br6 Cr2 N6 O12 Zn3, 2(C O)'
_chemical_formula_sum            'C56 H48 Br6 Cr2 N6 O14 Zn3'
_chemical_formula_weight         1808.57
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -z'

_cell_length_a                   13.2429(10)
_cell_length_b                   13.2429(10)
_cell_length_c                   38.380(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5829.1(10)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32389
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.4
_shelx_estimated_absorpt_T_max   0.563
_shelx_estimated_absorpt_T_min   0.411
_exptl_absorpt_coefficient_mu    4.322
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_process_details   'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_exptl_absorpt_special_details   ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2658
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            40700
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_min         3.076

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Mitegen
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7656
_reflns_number_total             8827
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
'SUPERFLIP (Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790)'
;
_refine_diff_density_max         1.792
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.042(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         8827
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1002P)²+8.7743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1521
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.958(16)
 0.042(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C101-O101
 1.45 with sigma of 0.01
 C102-O102
 1.45 with sigma of 0.01
4. Others
 Fixed Sof: O101(0.5) C101(0.5) O102(0.5) C102(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C25(H25), C20(H20), C22(H22), C23(H23), C19(H19)
5.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.9660(9) 0.6755(10) 0.4535(3) 0.073(3) Uani 1 1 d . . . . .
H1 H 1.0196 0.7555 0.4579 0.088 Uiso 1 1 calc R . . . .
C2 C 0.8598(8) 0.6463(8) 0.4377(3) 0.063(3) Uani 1 1 d . . . . .
H2 H 0.8444 0.7051 0.4297 0.075 Uiso 1 1 calc R . . . .
C3 C 0.7776(6) 0.5291(7) 0.43392(17) 0.0409(16) Uani 1 1 d . . . . .
C4 C 0.8077(7) 0.4477(7) 0.44493(17) 0.0390(15) Uani 1 1 d . . . . .
H4 H 0.7531 0.3667 0.4430 0.047 Uiso 1 1 calc R . . . .
C5 C 0.9163(7) 0.4845(9) 0.45858(19) 0.0480(19) Uani 1 1 d . . . . .
H5 H 0.9363 0.4277 0.4654 0.058 Uiso 1 1 calc R . . . .
C6 C 0.6629(6) 0.4960(6) 0.41713(15) 0.0325(13) Uani 1 1 d . . . . .
C7 C 0.5655(7) 0.3884(7) 0.4250(2) 0.0453(18) Uani 1 1 d . . . . .
H7 H 0.5722 0.3418 0.4426 0.054 Uiso 1 1 calc R . . . .
C8 C 0.4574(7) 0.3458(7) 0.4078(2) 0.0440(18) Uani 1 1 d . . . . .
C9 C 0.3633(10) 0.2238(9) 0.4144(3) 0.087(4) Uani 1 1 d . . . . .
H9A H 0.3746 0.1987 0.4374 0.131 Uiso 1 1 calc GR . . . .
H9B H 0.3658 0.1724 0.3964 0.131 Uiso 1 1 calc GR . . . .
H9C H 0.2874 0.2198 0.4137 0.131 Uiso 1 1 calc GR . . . .
C10 C 0.7972(7) 1.0830(7) 0.3305(2) 0.0436(17) Uani 1 1 d . . . . .
H10 H 0.7868 1.1035 0.3076 0.052 Uiso 1 1 calc R . . . .
C11 C 0.7251(7) 0.9686(7) 0.34162(19) 0.0416(16) Uani 1 1 d . . . . .
H11 H 0.6679 0.9125 0.3264 0.050 Uiso 1 1 calc R . . . .
C12 C 0.7379(6) 0.9382(7) 0.3749(2) 0.0384(15) Uani 1 1 d . . . . .
C13 C 0.8240(10) 1.0240(8) 0.3961(2) 0.066(3) Uani 1 1 d . . . . .
H13 H 0.8348 1.0061 0.4193 0.080 Uiso 1 1 calc R . . . .
C14 C 0.8930(9) 1.1352(8) 0.3830(2) 0.065(3) Uani 1 1 d . . . . .
H14 H 0.9520 1.1930 0.3974 0.078 Uiso 1 1 calc R . . . .
C15 C 0.6582(6) 0.8164(6) 0.38800(18) 0.0356(14) Uani 1 1 d . . . . .
C16 C 0.6247(8) 0.8013(7) 0.4223(2) 0.0486(19) Uani 1 1 d . . . . .
H16 H 0.6618 0.8671 0.4373 0.058 Uiso 1 1 calc R . . . .
C17 C 0.5398(6) 0.6958(7) 0.43682(18) 0.0367(15) Uani 1 1 d . . . . .
C18 C 0.5063(8) 0.6927(8) 0.4744(2) 0.053(2) Uani 1 1 d . . . . .
H18A H 0.5411 0.6559 0.4884 0.079 Uiso 1 1 calc GR . . . .
H18B H 0.4212 0.6476 0.4766 0.079 Uiso 1 1 calc GR . . . .
H18C H 0.5347 0.7724 0.4827 0.079 Uiso 1 1 calc GR . . . .
C24 C 0.5336(6) 0.5317(6) 0.29971(17) 0.0323(13) Uani 1 1 d . . . . .
C25 C 0.4435(7) 0.5535(8) 0.29314(18) 0.0417(16) Uani 1 1 d . . . . .
H25 H 0.4227 0.5560 0.2696 0.050 Uiso 1 1 calc R . . . .
C26 C 0.3808(6) 0.5722(6) 0.31988(18) 0.0353(14) Uani 1 1 d . . . . .
C27 C 0.2828(7) 0.5941(9) 0.3092(2) 0.0489(19) Uani 1 1 d . . . . .
H27A H 0.2560 0.5632 0.2858 0.073 Uiso 1 1 calc GR . . . .
H27B H 0.3114 0.6782 0.3094 0.073 Uiso 1 1 calc GR . . . .
H27C H 0.2180 0.5551 0.3257 0.073 Uiso 1 1 calc GR . . . .
N1 N 0.9959(6) 0.5986(8) 0.46273(19) 0.060(2) Uani 1 1 d . . . . .
N2 N 0.8789(6) 1.1639(5) 0.35014(16) 0.0410(14) Uani 1 1 d . . . . .
O1 O 0.6663(4) 0.5715(4) 0.39594(12) 0.0344(10) Uani 1 1 d . . . . .
O5 O 0.5748(4) 0.5291(4) 0.32938(11) 0.0350(10) Uani 1 1 d . . . . .
O2 O 0.4334(4) 0.4008(4) 0.38599(12) 0.0372(11) Uani 1 1 d . . . . .
O3 O 0.6265(4) 0.7362(4) 0.36457(12) 0.0379(10) Uani 1 1 d . . . . .
O4 O 0.4889(4) 0.6009(5) 0.42026(12) 0.0388(11) Uani 1 1 d . . . . .
O6 O 0.3992(4) 0.5725(4) 0.35155(12) 0.0344(10) Uani 1 1 d . . . . .
Cr1 Cr 0.53124(9) 0.56860(9) 0.37419(3) 0.0303(2) Uani 1 1 d . . . . .
Br1 Br 1.17313(9) 0.48662(13) 0.49578(3) 0.0925(5) Uani 1 1 d . . . . .
Br2 Br 1.15423(10) 0.75795(17) 0.53559(3) 0.1005(6) Uani 1 1 d . . . . .
Br3 Br 1.05904(8) 1.44427(8) 0.38385(2) 0.0585(3) Uani 1 1 d . . . . .
Zn1 Zn 1.15343(9) 0.65131(13) 0.48666(3) 0.0715(4) Uani 1 1 d . . . . .
Zn2 Zn 1.0000 1.32894(9) 0.3333 0.0384(3) Uani 1 2 d S T P . .
O101 O 1.092(4) 0.719(4) 0.3277(10) 0.190(14) Uiso 0.5 1 d D . . A -1
C101 C 1.079(5) 0.802(5) 0.3492(13) 0.166(19) Uiso 0.5 1 d D . . A -1
O102 O 1.002(5) 0.915(5) 0.3864(15) 0.25(2) Uiso 0.5 1 d D . . . .
C102 C 1.044(7) 0.956(7) 0.4218(17) 0.26(4) Uiso 0.5 1 d D . . . .
C21 C 0.5954(6) 0.5124(7) 0.26964(16) 0.0365(14) Uani 1 1 d . . . . .
C20 C 0.6049(9) 0.5615(9) 0.2370(2) 0.055(2) Uani 1 1 d . . . . .
H20 H 0.5637 0.6015 0.2321 0.066 Uiso 1 1 calc R . . . .
C22 C 0.6475(8) 0.4444(9) 0.2739(2) 0.052(2) Uani 1 1 d . . . . .
H22 H 0.6389 0.4052 0.2954 0.063 Uiso 1 1 calc R . . . .
C23 C 0.7121(9) 0.4331(11) 0.2471(2) 0.065(3) Uani 1 1 d . . . . .
H23 H 0.7451 0.3844 0.2502 0.077 Uiso 1 1 calc R . . . .
C19 C 0.6732(9) 0.5528(9) 0.21162(19) 0.054(2) Uani 1 1 d . . . . .
H19 H 0.6816 0.5912 0.1900 0.065 Uiso 1 1 calc R . . . .
N3 N 0.7286(6) 0.4923(8) 0.21613(17) 0.0528(19) Uani 1 1 d . . . . .


_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
C1 H1 0.9500 . ?
C1 C2 1.398(13) . ?
C1 N1 1.312(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(12) . ?
C3 C4 1.388(11) . ?
C3 C6 1.499(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(11) . ?
C5 H5 0.9500 . ?
C5 N1 1.351(13) . ?
C6 C7 1.395(11) . ?
C6 O1 1.272(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.413(11) . ?
C8 C9 1.488(12) . ?
C8 O2 1.250(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.394(11) . ?
C10 N2 1.315(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(10) . ?
C12 C13 1.401(12) . ?
C12 C15 1.506(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(13) . ?
C14 H14 0.9500 . ?
C14 N2 1.358(11) . ?
C15 C16 1.372(11) . ?
C15 O3 1.291(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.398(11) . ?
C17 C18 1.504(10) . ?
C17 O4 1.261(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24 C25 1.384(10) . ?
C24 O5 1.270(8) . ?
C24 C21 1.509(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.418(11) . ?
C26 C27 1.520(11) . ?
C26 O6 1.239(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N1 Zn1 2.056(7) . ?
N2 Zn2 2.064(6) . ?
O1 Cr1 1.957(5) . ?
O5 Cr1 1.966(5) . ?
O2 Cr1 1.986(5) . ?
O3 Cr1 1.963(5) . ?
O4 Cr1 1.965(5) . ?
O6 Cr1 1.976(5) . ?
Br1 Zn1 2.349(2) . ?
Br2 Zn1 2.346(2) . ?
Br3 Zn2 2.3471(10) . ?
Zn1 N3 2.062(7) 5_765 ?
Zn2 N2 2.063(6) 5_765 ?
Zn2 Br3 2.3472(10) 5_765 ?
O101 C101 1.451(14) . ?
O102 C102 1.465(14) . ?
C21 C20 1.389(11) . ?
C21 C22 1.390(12) . ?
C20 H20 0.9500 . ?
C20 C19 1.372(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(12) . ?
C23 H23 0.9500 . ?
C23 N3 1.379(13) . ?
C19 H19 0.9500 . ?
C19 N3 1.340(13) . ?
N3 Zn1 2.062(7) 5_765 ?

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
C2 C1 H1 118.2 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.7(10) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(9) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 C4 117.9(7) . . ?
C2 C3 C6 119.0(7) . . ?
C4 C3 C6 123.1(7) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(8) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 118.8 . . ?
N1 C5 C4 122.4(9) . . ?
N1 C5 H5 118.8 . . ?
C7 C6 C3 119.3(6) . . ?
O1 C6 C3 114.4(6) . . ?
O1 C6 C7 126.2(6) . . ?
C6 C7 H7 118.6 . . ?
C6 C7 C8 122.9(7) . . ?
C8 C7 H7 118.6 . . ?
C7 C8 C9 119.1(7) . . ?
O2 C8 C7 125.5(7) . . ?
O2 C8 C9 115.3(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10 118.4 . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C11 123.2(7) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(7) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C13 118.2(7) . . ?
C11 C12 C15 120.1(7) . . ?
C13 C12 C15 121.7(7) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.3(8) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.1 . . ?
N2 C14 C13 121.8(9) . . ?
N2 C14 H14 119.1 . . ?
C16 C15 C12 118.7(7) . . ?
O3 C15 C12 114.4(6) . . ?
O3 C15 C16 126.9(7) . . ?
C15 C16 H16 117.7 . . ?
C15 C16 C17 124.6(7) . . ?
C17 C16 H16 117.7 . . ?
C16 C17 C18 119.2(7) . . ?
O4 C17 C16 123.8(6) . . ?
O4 C17 C18 116.9(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C25 C24 C21 119.6(6) . . ?
O5 C24 C25 126.5(6) . . ?
O5 C24 C21 113.9(6) . . ?
C24 C25 H25 118.4 . . ?
C24 C25 C26 123.1(6) . . ?
C26 C25 H25 118.4 . . ?
C25 C26 C27 118.0(6) . . ?
O6 C26 C25 125.3(7) . . ?
O6 C26 C27 116.6(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 N1 C5 117.8(8) . . ?
C1 N1 Zn1 120.3(7) . . ?
C5 N1 Zn1 121.6(7) . . ?
C10 N2 C14 118.5(7) . . ?
C10 N2 Zn2 124.8(5) . . ?
C14 N2 Zn2 116.4(6) . . ?
C6 O1 Cr1 125.8(5) . . ?
C24 O5 Cr1 126.2(5) . . ?
C8 O2 Cr1 126.3(5) . . ?
C15 O3 Cr1 124.0(4) . . ?
C17 O4 Cr1 127.0(5) . . ?
C26 O6 Cr1 127.4(5) . . ?
O1 Cr1 O5 89.5(2) . . ?
O1 Cr1 O2 90.2(2) . . ?
O1 Cr1 O3 89.6(2) . . ?
O1 Cr1 O4 88.2(2) . . ?
O1 Cr1 O6 177.6(2) . . ?
O5 Cr1 O2 90.9(2) . . ?
O5 Cr1 O6 90.2(2) . . ?
O3 Cr1 O5 91.6(2) . . ?
O3 Cr1 O2 177.5(2) . . ?
O3 Cr1 O4 90.9(2) . . ?
O3 Cr1 O6 88.0(2) . . ?
O4 Cr1 O5 176.7(2) . . ?
O4 Cr1 O2 86.6(2) . . ?
O4 Cr1 O6 92.2(2) . . ?
O6 Cr1 O2 92.2(2) . . ?
N1 Zn1 Br1 108.4(3) . . ?
N1 Zn1 Br2 105.1(3) . . ?
N1 Zn1 N3 102.6(3) . 5_765 ?
Br2 Zn1 Br1 118.06(7) . . ?
N3 Zn1 Br1 112.0(3) 5_765 . ?
N3 Zn1 Br2 109.3(2) 5_765 . ?
N2 Zn2 N2 95.8(4) 5_765 . ?
N2 Zn2 Br3 112.88(18) . 5_765 ?
N2 Zn2 Br3 105.10(18) . . ?
N2 Zn2 Br3 105.10(18) 5_765 5_765 ?
N2 Zn2 Br3 112.87(18) 5_765 . ?
Br3 Zn2 Br3 122.08(7) 5_765 . ?
C20 C21 C24 122.8(7) . . ?
C20 C21 C22 116.8(7) . . ?
C22 C21 C24 120.4(6) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.7(8) . . ?
C19 C20 H20 119.7 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.9(8) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.8 . . ?
N3 C23 C22 120.4(9) . . ?
N3 C23 H23 119.8 . . ?
C20 C19 H19 118.7 . . ?
N3 C19 C20 122.6(8) . . ?
N3 C19 H19 118.7 . . ?
C23 N3 Zn1 120.1(6) . 5_765 ?
C19 N3 Zn1 121.5(6) . 5_765 ?
C19 N3 C23 118.2(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 Br2 0.95 2.96 3.679(8) 133.3 6_546
C5 H5 Br1 0.95 3.06 3.676(8) 124.0 .
C7 H7 Br1 0.95 3.06 3.936(8) 154.9 6_546
C9 H9A Br1 0.98 3.07 4.013(10) 162.8 6_546
C11 H11 O2 0.95 2.53 3.137(9) 122.1 5_665
C14 H14 Br3 0.95 2.94 3.549(10) 123.1 .
C18 H18B Br1 0.98 2.98 3.942(9) 167.9 1_455
C27 H27C Br3 0.98 2.91 3.878(8) 169.2 1_445

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -2.5(14) . . . . ?
C1 C2 C3 C6 179.7(9) . . . . ?
C2 C1 N1 C5 -4.3(16) . . . . ?
C2 C1 N1 Zn1 -178.9(9) . . . . ?
C2 C3 C4 C5 -0.8(12) . . . . ?
C2 C3 C6 C7 -154.9(9) . . . . ?
C2 C3 C6 O1 26.6(10) . . . . ?
C3 C4 C5 N1 1.8(12) . . . . ?
C3 C6 C7 C8 -173.6(8) . . . . ?
C3 C6 O1 Cr1 -171.1(5) . . . . ?
C4 C3 C6 C7 27.4(11) . . . . ?
C4 C3 C6 O1 -151.1(7) . . . . ?
C4 C5 N1 C1 0.7(13) . . . . ?
C4 C5 N1 Zn1 175.3(6) . . . . ?
C6 C3 C4 C5 176.9(7) . . . . ?
C6 C7 C8 C9 171.8(10) . . . . ?
C6 C7 C8 O2 -5.5(14) . . . . ?
C7 C6 O1 Cr1 10.4(11) . . . . ?
C7 C8 O2 Cr1 -8.9(12) . . . . ?
C9 C8 O2 Cr1 173.7(8) . . . . ?
C10 C11 C12 C13 -0.4(13) . . . . ?
C10 C11 C12 C15 177.7(7) . . . . ?
C11 C10 N2 C14 -0.7(13) . . . . ?
C11 C10 N2 Zn2 172.7(6) . . . . ?
C11 C12 C13 C14 -0.4(16) . . . . ?
C11 C12 C15 C16 -144.1(8) . . . . ?
C11 C12 C15 O3 34.4(10) . . . . ?
C12 C13 C14 N2 0.7(18) . . . . ?
C12 C15 C16 C17 171.3(8) . . . . ?
C12 C15 O3 Cr1 176.0(4) . . . . ?
C13 C12 C15 C16 33.9(12) . . . . ?
C13 C12 C15 O3 -147.5(9) . . . . ?
C13 C14 N2 C10 -0.1(16) . . . . ?
C13 C14 N2 Zn2 -174.2(9) . . . . ?
C15 C12 C13 C14 -178.5(10) . . . . ?
C15 C16 C17 C18 -176.5(8) . . . . ?
C15 C16 C17 O4 4.1(14) . . . . ?
C16 C15 O3 Cr1 -5.6(11) . . . . ?
C16 C17 O4 Cr1 11.3(11) . . . . ?
C18 C17 O4 Cr1 -168.1(5) . . . . ?
C24 C25 C26 C27 -179.4(8) . . . . ?
C24 C25 C26 O6 0.7(13) . . . . ?
C24 C21 C20 C19 172.4(8) . . . . ?
C24 C21 C22 C23 -175.2(9) . . . . ?
C25 C24 O5 Cr1 -5.6(11) . . . . ?
C25 C24 C21 C20 28.4(12) . . . . ?
C25 C24 C21 C22 -152.5(8) . . . . ?
C25 C26 O6 Cr1 8.9(11) . . . . ?
C27 C26 O6 Cr1 -171.0(5) . . . . ?
N1 C1 C2 C3 5.3(18) . . . . ?
N2 C10 C11 C12 1.0(13) . . . . ?
O1 C6 C7 C8 4.7(13) . . . . ?
O5 C24 C25 C26 -2.5(13) . . . . ?
O5 C24 C21 C20 -149.5(8) . . . . ?
O5 C24 C21 C22 29.5(10) . . . . ?
O3 C15 C16 C17 -7.0(14) . . . . ?
C21 C24 C25 C26 179.8(7) . . . . ?
C21 C24 O5 Cr1 172.3(5) . . . . ?
C21 C20 C19 N3 3.6(16) . . . . ?
C21 C22 C23 N3 2.0(16) . . . . ?
C20 C21 C22 C23 4.0(14) . . . . ?
C20 C19 N3 Zn1 -172.2(8) . . . 5_765 ?
C20 C19 N3 C23 2.5(14) . . . . ?
C22 C21 C20 C19 -6.7(14) . . . . ?
C22 C23 N3 Zn1 169.5(8) . . . 5_765 ?
C22 C23 N3 C19 -5.3(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.958(16)
2 0.042(16)

####################################################################### 
# 
# 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_compound1_rev1
_database_code_depnum_ccdc_archive 'CCDC 1520427'
_audit_update_record             
;
2017-05-01 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;
_audit_creation_date             2017-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H48 Cl6 Co3 Fe2 N6 O12'
_chemical_formula_sum            'C54 H48 Cl6 Co3 Fe2 N6 O12'
_chemical_formula_weight         1474.17
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -z'

_cell_length_a                   12.7708(5)
_cell_length_b                   12.7708(5)
_cell_length_c                   39.0709(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5518.5(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8535
_cell_measurement_theta_min      1.9440
_cell_measurement_theta_max      27.4430
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_min  0.54446
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_special_details   ?

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2235
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1233
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            21773
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         1.564

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Mitegen
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                6650
_reflns_number_total             8331
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)
;
_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
SUPERFLIP (Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790)
;
_refine_diff_density_max         1.445
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.293
_refine_ls_abs_structure_details 
;
 Flack x determined using 1873 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         8331
_refine_ls_number_restraints     337
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1644P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2322
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C4(H4), C14(H14), C10(H10), C16(H16), C2(H2), C5(H5), C7(H7),
 C22(H22), C23(H23), C1(H1), C25(H25), C19(H19), C11(H11), C20(H20)
4.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Co1 Co 0.65818(13) 1.16451(11) 0.51616(3) 0.0391(4) Uani 1 1 d . U . . .
Co2 Co 1.36889(13) 1.0000 0.6667 0.0334(4) Uani 1 2 d S TU P . .
Fe1 Fe 0.57707(11) 0.51911(11) 0.62583(3) 0.0267(3) Uani 1 1 d . U . . .
Cl2 Cl 0.7614(4) 1.1616(3) 0.47046(7) 0.0688(10) Uani 1 1 d . U . . .
Cl1 Cl 0.4975(3) 1.1851(2) 0.50604(7) 0.0530(7) Uani 1 1 d . U . . .
Cl3 Cl 1.4841(2) 1.0543(2) 0.61969(6) 0.0510(6) Uani 1 1 d . U . . .
O5 O 0.5326(6) 0.5550(5) 0.67156(13) 0.0300(12) Uani 1 1 d . U . . .
O4 O 0.6182(6) 0.4831(5) 0.57888(13) 0.0325(12) Uani 1 1 d . U . . .
O3 O 0.7541(5) 0.6225(6) 0.63318(13) 0.0321(12) Uani 1 1 d . U . . .
O1 O 0.5707(5) 0.6595(5) 0.60606(13) 0.0296(12) Uani 1 1 d . U . . .
O2 O 0.4059(5) 0.4156(5) 0.60997(14) 0.0319(12) Uani 1 1 d . U . . .
O6 O 0.5850(6) 0.3822(6) 0.64826(15) 0.0325(12) Uani 1 1 d . U . . .
N3 N 0.4938(7) 0.7135(6) 0.78300(17) 0.0324(15) Uani 1 1 d . U . . .
N1 N 0.6036(7) 1.0031(7) 0.53979(18) 0.0363(16) Uani 1 1 d . U . . .
N2 N 1.1997(7) 0.8795(7) 0.64884(19) 0.0368(16) Uani 1 1 d . U . . .
C8 C 0.3591(8) 0.4354(8) 0.5838(2) 0.0366(19) Uani 1 1 d . U . . .
C13 C 1.0587(10) 0.8244(10) 0.6029(2) 0.048(3) Uani 1 1 d . U . . .
H13 H 1.0445 0.8354 0.5796 0.058 Uiso 1 1 calc R . . . .
C12 C 0.9631(8) 0.7434(9) 0.6236(2) 0.0346(18) Uani 1 1 d . U . . .
C4 C 0.4481(8) 0.8019(8) 0.5538(2) 0.0326(16) Uani 1 1 d . U . . .
H4 H 0.3647 0.7424 0.5540 0.039 Uiso 1 1 calc R . . . .
C14 C 1.1732(9) 0.8880(10) 0.6163(2) 0.047(2) Uani 1 1 d . U . . .
H14 H 1.2371 0.9409 0.6015 0.056 Uiso 1 1 calc R . . . .
C15 C 0.8403(8) 0.6656(8) 0.6108(2) 0.0302(16) Uani 1 1 d . U . . .
C6 C 0.5012(8) 0.6557(8) 0.58146(19) 0.0282(15) Uani 1 1 d . U . . .
C10 C 1.1076(9) 0.8036(9) 0.6697(2) 0.0377(19) Uani 1 1 d . U . . .
H10 H 1.1246 0.7978 0.6930 0.045 Uiso 1 1 calc R . . . .
C16 C 0.8215(9) 0.6371(9) 0.5757(2) 0.0380(19) Uani 1 1 d . U . . .
H16 H 0.8871 0.6819 0.5605 0.046 Uiso 1 1 calc R . . . .
C26 C 0.5977(7) 0.3689(7) 0.6803(2) 0.0300(16) Uani 1 1 d . U . . .
C2 C 0.6552(9) 0.8644(9) 0.5658(3) 0.043(2) Uani 1 1 d . U . . .
H2 H 0.7156 0.8495 0.5748 0.051 Uiso 1 1 calc R . . . .
C5 C 0.4868(9) 0.9180(8) 0.5412(2) 0.0349(18) Uani 1 1 d . U . . .
H5 H 0.4280 0.9372 0.5333 0.042 Uiso 1 1 calc R . . . .
C3 C 0.5346(8) 0.7753(7) 0.5662(2) 0.0295(16) Uani 1 1 d . U . . .
C7 C 0.4016(8) 0.5513(8) 0.5690(2) 0.0329(17) Uani 1 1 d . U . . .
H7 H 0.3600 0.5579 0.5497 0.039 Uiso 1 1 calc R . . . .
C17 C 0.7125(9) 0.5472(8) 0.56173(19) 0.0335(17) Uani 1 1 d . U . . .
C18 C 0.7089(11) 0.5232(10) 0.5234(2) 0.046(2) Uani 1 1 d . U . . .
H18A H 0.6886 0.5775 0.5111 0.069 Uiso 1 1 calc GR . . . .
H18B H 0.6474 0.4391 0.5187 0.069 Uiso 1 1 calc GR . . . .
H18C H 0.7881 0.5375 0.5159 0.069 Uiso 1 1 calc GR . . . .
C22 C 0.5744(9) 0.5905(10) 0.7634(2) 0.037(2) Uani 1 1 d . U . . .
H22 H 0.6176 0.5498 0.7685 0.045 Uiso 1 1 calc R . . . .
C9 C 0.2512(13) 0.3284(11) 0.5682(4) 0.081(5) Uani 1 1 d . U . . .
H9A H 0.1826 0.2987 0.5840 0.122 Uiso 1 1 calc GR . . . .
H9B H 0.2703 0.2642 0.5638 0.122 Uiso 1 1 calc GR . . . .
H9C H 0.2303 0.3525 0.5466 0.122 Uiso 1 1 calc GR . . . .
C23 C 0.5598(10) 0.6595(10) 0.7875(2) 0.041(2) Uani 1 1 d . U . . .
H23 H 0.5990 0.6700 0.8089 0.049 Uiso 1 1 calc R . . . .
C1 C 0.6860(10) 0.9768(10) 0.5517(3) 0.050(3) Uani 1 1 d . U . . .
H1 H 0.7691 1.0370 0.5504 0.060 Uiso 1 1 calc R . . . .
C24 C 0.5474(7) 0.5205(8) 0.7008(2) 0.0292(16) Uani 1 1 d . U . . .
C25 C 0.5776(8) 0.4317(8) 0.7069(2) 0.0341(17) Uani 1 1 d . U . . .
H25 H 0.5851 0.4123 0.7299 0.041 Uiso 1 1 calc R . . . .
C19 C 0.4392(9) 0.6986(8) 0.7521(2) 0.0347(18) Uani 1 1 d . U . . .
H19 H 0.3898 0.7338 0.7485 0.042 Uiso 1 1 calc R . . . .
C11 C 0.9895(8) 0.7341(8) 0.6580(2) 0.0330(17) Uani 1 1 d . U . . .
H11 H 0.9273 0.6808 0.6731 0.040 Uiso 1 1 calc R . . . .
C20 C 0.4529(9) 0.6338(9) 0.7256(2) 0.0372(19) Uani 1 1 d . U . . .
H20 H 0.4141 0.6258 0.7042 0.045 Uiso 1 1 calc R . . . .
C21 C 0.5234(8) 0.5813(8) 0.73053(18) 0.0289(15) Uani 1 1 d . U . . .
C27 C 0.6379(9) 0.2783(9) 0.6893(2) 0.038(2) Uani 1 1 d . U . . .
H27A H 0.7256 0.3211 0.6928 0.057 Uiso 1 1 calc GR . . . .
H27B H 0.6165 0.2200 0.6706 0.057 Uiso 1 1 calc GR . . . .
H27C H 0.5973 0.2354 0.7104 0.057 Uiso 1 1 calc GR . . . .


_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
Co1 Cl2 2.231(3) . ?
Co1 Cl1 2.231(3) . ?
Co1 N3 2.053(7) 4_676 ?
Co1 N1 2.038(7) . ?
Co2 Cl3 2.235(3) 4_676 ?
Co2 Cl3 2.235(3) . ?
Co2 N2 2.048(8) . ?
Co2 N2 2.048(8) 4_676 ?
Fe1 O5 1.997(5) . ?
Fe1 O4 2.023(6) . ?
Fe1 O3 1.987(6) . ?
Fe1 O1 1.991(6) . ?
Fe1 O2 2.005(6) . ?
Fe1 O6 2.003(6) . ?
O5 C24 1.273(9) . ?
O4 C17 1.259(11) . ?
O3 C15 1.295(10) . ?
O1 C6 1.292(9) . ?
O2 C8 1.273(10) . ?
O6 C26 1.285(10) . ?
N3 Co1 2.053(7) 4_676 ?
N3 C23 1.340(13) . ?
N3 C19 1.361(11) . ?
N1 C5 1.337(12) . ?
N1 C1 1.338(14) . ?
N2 C14 1.335(12) . ?
N2 C10 1.358(12) . ?
C8 C7 1.419(12) . ?
C8 C9 1.500(14) . ?
C13 H13 0.9500 . ?
C13 C12 1.398(13) . ?
C13 C14 1.372(15) . ?
C12 C15 1.463(13) . ?
C12 C11 1.404(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(12) . ?
C4 C3 1.394(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(12) . ?
C6 C3 1.490(11) . ?
C6 C7 1.391(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(14) . ?
C26 C25 1.410(13) . ?
C26 C27 1.524(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(13) . ?
C2 C1 1.398(14) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C17 C18 1.523(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.365(13) . ?
C22 C21 1.417(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C23 H23 0.9500 . ?
C1 H1 0.9500 . ?
C24 C25 1.389(12) . ?
C24 C21 1.510(11) . ?
C25 H25 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.391(13) . ?
C11 H11 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.380(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
Cl2 Co1 Cl1 116.50(14) . . ?
N3 Co1 Cl2 107.6(2) 4_676 . ?
N3 Co1 Cl1 114.9(2) 4_676 . ?
N1 Co1 Cl2 104.6(2) . . ?
N1 Co1 Cl1 109.3(3) . . ?
N1 Co1 N3 102.7(3) . 4_676 ?
Cl3 Co2 Cl3 119.56(17) 4_676 . ?
N2 Co2 Cl3 116.5(2) . 4_676 ?
N2 Co2 Cl3 103.7(2) . . ?
N2 Co2 Cl3 103.7(2) 4_676 4_676 ?
N2 Co2 Cl3 116.5(2) 4_676 . ?
N2 Co2 N2 94.4(5) 4_676 . ?
O5 Fe1 O4 178.3(2) . . ?
O5 Fe1 O2 95.0(3) . . ?
O5 Fe1 O6 87.3(2) . . ?
O3 Fe1 O5 94.5(2) . . ?
O3 Fe1 O4 86.8(2) . . ?
O3 Fe1 O1 90.2(2) . . ?
O3 Fe1 O2 170.2(2) . . ?
O3 Fe1 O6 88.8(3) . . ?
O1 Fe1 O5 89.8(2) . . ?
O1 Fe1 O4 89.1(2) . . ?
O1 Fe1 O2 87.2(2) . . ?
O1 Fe1 O6 176.8(2) . . ?
O2 Fe1 O4 83.7(2) . . ?
O6 Fe1 O4 93.8(2) . . ?
O6 Fe1 O2 94.2(3) . . ?
C24 O5 Fe1 128.0(5) . . ?
C17 O4 Fe1 127.4(6) . . ?
C15 O3 Fe1 128.9(5) . . ?
C6 O1 Fe1 126.3(5) . . ?
C8 O2 Fe1 125.7(6) . . ?
C26 O6 Fe1 127.3(6) . . ?
C23 N3 Co1 123.0(6) . 4_676 ?
C23 N3 C19 117.1(7) . . ?
C19 N3 Co1 119.2(6) . 4_676 ?
C5 N1 Co1 121.3(6) . . ?
C5 N1 C1 118.7(8) . . ?
C1 N1 Co1 119.8(7) . . ?
C14 N2 Co2 118.6(7) . . ?
C14 N2 C10 117.7(8) . . ?
C10 N2 Co2 123.0(6) . . ?
O2 C8 C7 124.1(8) . . ?
O2 C8 C9 117.0(9) . . ?
C7 C8 C9 118.9(8) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.7(8) . . ?
C13 C12 C15 123.2(8) . . ?
C13 C12 C11 117.3(8) . . ?
C11 C12 C15 119.5(8) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(9) . . ?
N2 C14 C13 123.6(9) . . ?
N2 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
O3 C15 C12 116.8(7) . . ?
O3 C15 C16 123.4(8) . . ?
C16 C15 C12 119.8(8) . . ?
O1 C6 C3 114.8(7) . . ?
O1 C6 C7 125.3(7) . . ?
C7 C6 C3 120.0(7) . . ?
N2 C10 H10 118.8 . . ?
N2 C10 C11 122.4(8) . . ?
C11 C10 H10 118.8 . . ?
C15 C16 H16 117.9 . . ?
C17 C16 C15 124.3(8) . . ?
C17 C16 H16 117.9 . . ?
O6 C26 C25 124.8(7) . . ?
O6 C26 C27 116.0(8) . . ?
C25 C26 C27 119.2(7) . . ?
C3 C2 H2 120.8 . . ?
C3 C2 C1 118.4(9) . . ?
C1 C2 H2 120.8 . . ?
N1 C5 C4 122.3(9) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C4 C3 C6 122.2(8) . . ?
C2 C3 C4 119.1(8) . . ?
C2 C3 C6 118.6(8) . . ?
C8 C7 H7 118.4 . . ?
C6 C7 C8 123.2(7) . . ?
C6 C7 H7 118.4 . . ?
O4 C17 C16 124.2(7) . . ?
O4 C17 C18 118.0(8) . . ?
C16 C17 C18 117.8(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C22 H22 120.8 . . ?
C23 C22 C21 118.3(8) . . ?
C21 C22 H22 120.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C23 C22 124.4(8) . . ?
N3 C23 H23 117.8 . . ?
C22 C23 H23 117.8 . . ?
N1 C1 C2 122.8(9) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
O5 C24 C25 125.8(8) . . ?
O5 C24 C21 114.1(7) . . ?
C25 C24 C21 120.0(7) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 C26 122.9(8) . . ?
C24 C25 H25 118.6 . . ?
N3 C19 H19 118.8 . . ?
N3 C19 C20 122.4(8) . . ?
C20 C19 H19 118.8 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.3(8) . . ?
C10 C11 H11 120.3 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.5(8) . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C24 122.4(7) . . ?
C20 C21 C22 118.1(8) . . ?
C20 C21 C24 119.4(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N3 C23 C22 -171.0(8) 4_676 . . . ?
Co1 N3 C19 C20 168.8(7) 4_676 . . . ?
Co1 N1 C5 C4 172.7(6) . . . . ?
Co1 N1 C1 C2 -175.0(8) . . . . ?
Co2 N2 C14 C13 -170.2(9) . . . . ?
Co2 N2 C10 C11 171.1(7) . . . . ?
Fe1 O5 C24 C25 -12.8(13) . . . . ?
Fe1 O5 C24 C21 170.0(5) . . . . ?
Fe1 O4 C17 C16 19.9(13) . . . . ?
Fe1 O4 C17 C18 -161.7(6) . . . . ?
Fe1 O3 C15 C12 177.8(6) . . . . ?
Fe1 O3 C15 C16 -4.8(12) . . . . ?
Fe1 O1 C6 C3 -166.2(5) . . . . ?
Fe1 O1 C6 C7 13.9(12) . . . . ?
Fe1 O2 C8 C7 -24.6(13) . . . . ?
Fe1 O2 C8 C9 156.3(10) . . . . ?
Fe1 O6 C26 C25 17.2(12) . . . . ?
Fe1 O6 C26 C27 -162.6(6) . . . . ?
O5 C24 C25 C26 1.0(14) . . . . ?
O5 C24 C21 C22 -156.6(8) . . . . ?
O5 C24 C21 C20 21.0(12) . . . . ?
O3 C15 C16 C17 -9.6(15) . . . . ?
O1 C6 C3 C4 -146.2(8) . . . . ?
O1 C6 C3 C2 31.0(11) . . . . ?
O1 C6 C7 C8 4.5(15) . . . . ?
O2 C8 C7 C6 1.3(16) . . . . ?
O6 C26 C25 C24 -3.4(14) . . . . ?
N3 C19 C20 C21 0.6(14) . . . . ?
N2 C10 C11 C12 -1.0(15) . . . . ?
C13 C12 C15 O3 -160.0(10) . . . . ?
C13 C12 C15 C16 22.5(14) . . . . ?
C13 C12 C11 C10 -0.6(14) . . . . ?
C12 C13 C14 N2 -1.6(19) . . . . ?
C12 C15 C16 C17 167.7(9) . . . . ?
C14 N2 C10 C11 1.4(15) . . . . ?
C14 C13 C12 C15 -175.3(10) . . . . ?
C14 C13 C12 C11 1.9(16) . . . . ?
C15 C12 C11 C10 176.6(9) . . . . ?
C15 C16 C17 O4 1.5(16) . . . . ?
C15 C16 C17 C18 -176.9(9) . . . . ?
C10 N2 C14 C13 0.0(17) . . . . ?
C5 N1 C1 C2 -0.6(16) . . . . ?
C5 C4 C3 C6 177.5(8) . . . . ?
C5 C4 C3 C2 0.3(12) . . . . ?
C3 C4 C5 N1 1.8(13) . . . . ?
C3 C6 C7 C8 -175.4(8) . . . . ?
C3 C2 C1 N1 2.6(17) . . . . ?
C7 C6 C3 C4 33.7(12) . . . . ?
C7 C6 C3 C2 -149.1(9) . . . . ?
C9 C8 C7 C6 -179.6(11) . . . . ?
C23 N3 C19 C20 -2.0(13) . . . . ?
C23 C22 C21 C24 172.2(9) . . . . ?
C23 C22 C21 C20 -5.5(14) . . . . ?
C1 N1 C5 C4 -1.6(14) . . . . ?
C1 C2 C3 C4 -2.3(14) . . . . ?
C1 C2 C3 C6 -179.6(9) . . . . ?
C25 C24 C21 C22 26.0(13) . . . . ?
C25 C24 C21 C20 -156.4(9) . . . . ?
C19 N3 C23 C22 -0.6(15) . . . . ?
C19 C20 C21 C22 3.2(14) . . . . ?
C19 C20 C21 C24 -174.6(8) . . . . ?
C11 C12 C15 O3 22.9(12) . . . . ?
C11 C12 C15 C16 -154.6(9) . . . . ?
C21 C22 C23 N3 4.4(16) . . . . ?
C21 C24 C25 C26 178.1(8) . . . . ?
C27 C26 C25 C24 176.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_eb4197
_database_code_depnum_ccdc_archive 'CCDC 1520426'
_audit_update_record             
;
2017-05-01 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;
_audit_creation_date             2014-09-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C135 H126 Cr2 N6 O12 P6 Pd3, 6(C F3 O3 S), 17 C H4 O'
_chemical_formula_sum            'C158 H194 Cr2 F18 N6 O47 P6 Pd3 S6'
_chemical_formula_weight         4072.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H200 O20 N10 Cr6 Pd6 F3 S P'
_chemical_oxdiff_usercomment     '@ 120 K C-1908'
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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.4407(9)
_cell_length_b                   22.0037(9)
_cell_length_c                   27.1925(10)
_cell_angle_alpha                104.146(3)
_cell_angle_beta                 109.298(4)
_cell_angle_gamma                95.522(4)
_cell_volume                     9907.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15471
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      74.9620
_cell_measurement_theta_min      3.3340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.843
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             4188
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised from methanol by slow evaporation'
_exptl_crystal_size_max          0.5466
_exptl_crystal_size_mid          0.1073
_exptl_crystal_size_min          0.0443
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66752
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        39.973
_diffrn_reflns_theta_max         39.973
_diffrn_reflns_theta_min         3.153
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -80.00   35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   19.0000    0.0000 115

#__ type_ start__ end____ width___ exp.time_
  2 omega  -96.00   -2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  125.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   29.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   38.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
  4 omega  -80.00   35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   19.0000  120.0000 115

#__ type_ start__ end____ width___ exp.time_
  5 omega  -50.00   29.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   38.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686 -125.0000   30.0000 75

#__ type_ start__ end____ width___ exp.time_
  7 omega   23.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686 -125.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
  8 omega   30.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
  9 omega   80.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 98

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   83.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 12 omega   87.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 15 omega   87.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
 16 omega   30.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 79

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00  121.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  150.0000 82

#__ type_ start__ end____ width___ exp.time_
 18 omega   30.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -90.0000 79

#__ type_ start__ end____ width___ exp.time_
 19 omega   30.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
 20 omega   36.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -120.0000 55

#__ type_ start__ end____ width___ exp.time_
 21 omega   80.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 98

#__ type_ start__ end____ width___ exp.time_
 22 omega   39.00  121.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
 23 omega -113.00  -17.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000  -30.0000 96

#__ type_ start__ end____ width___ exp.time_
 24 omega -113.00  -17.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000 -120.0000 96

#__ type_ start__ end____ width___ exp.time_
 25 omega -113.00  -17.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000  150.0000 96

#__ type_ start__ end____ width___ exp.time_
 26 omega -117.00  -12.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -77.0000 -150.0000 105

#__ type_ start__ end____ width___ exp.time_
 27 omega -117.00  -12.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -77.0000  -30.0000 105

#__ type_ start__ end____ width___ exp.time_
 28 omega -113.00  -17.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000   60.0000 96

#__ type_ start__ end____ width___ exp.time_
 29 omega   66.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
 30 omega   87.00  128.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   90.0000 41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0386945000
_diffrn_orient_matrix_UB_12      -0.0119060000
_diffrn_orient_matrix_UB_13      -0.0620023000
_diffrn_orient_matrix_UB_21      0.0325558000
_diffrn_orient_matrix_UB_22      0.0699653000
_diffrn_orient_matrix_UB_23      0.0068446000
_diffrn_orient_matrix_UB_31      0.0747137000
_diffrn_orient_matrix_UB_32      -0.0194672000
_diffrn_orient_matrix_UB_33      -0.0072796000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8644
_reflns_number_total             12021
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     39.93
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         1.292
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1484
_refine_ls_number_reflns         12021
_refine_ls_number_restraints     697
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0806
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1305P)²+60.9034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2423
_refine_special_details          
;
This was a very challenging problem. The crystals decomposed immediately when 
removed from the mother liquour. They were stable in a drop of solution on a microscope slide but began to decompose when 
pushed into Paratone oil. Working quickly, a crystal was selected and mounted but still appeared to have decomposed in the 
rush between microscope and goniometer. The resolution of the data set was cut at 1.2 A during processing. Although the main 
cluster could be obtained easily by direct methods it did not refine well. One phosphine ligand (P5 and P6) was modelled 
as disorderd in two different conformations. All ring C atoms of thisl igand, and others in the structure, were first 
identified from a difference map but refined using an ideal hexagonal constraint. The disordered phosphine ligand was refined 
using an isotropic model. Many parts of the model were refined with a similarity restraint on the displacement ellipsoids. 
Only two triflate anions out of six could be identified from successive difference maps. The geometry of one containing S2) 
was restrained to be similar to that of another (S1). The remaining electron density coud not be modelled with discrete 
atoms and was handled with the SQUEEZE routine of PLATON. A total of 1167 electrons were handled this way. When the 
missing triflate anions had been accounted for, the remaining electron density was presumed to be made up of disordered 
solvent methanol. This assumption was made since only methanol was used in the synthesis and crystallization. A total of 
17 molecules of methanol and four triflate anions were thus added to the total chemical formula. This triggers several 
checkCIF alerts, which should be ignored.


#===============================================================================
The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
     Format: alert-number_ALERT_alert-type_alert-level text
 
023_ALERT_3_A Resolution (too) Low [sin(theta)/Lambda < 0.6]..      39.97 Degree
051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      15.25 %
201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .......         26 Report

See above on the subject of poor data and SQUEEZE.

#===============================================================================
342_ALERT_3_B Low Bond Precision on  C-C Bonds ...............     0.0291 Ang.
#===============================================================================
041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ     Please Check
068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...     Please Check

This is normal when SQUEEZe has been used.

088_ALERT_3_C Poor Data / Parameter Ratio ....................       8.10 Note
094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.31 Report
220_ALERT_2_C Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        4.2 Ratio
234_ALERT_4_C Large Hirshfeld Difference Cr1    --  O4      ..       0.17 Ang.
234_ALERT_4_C Large Hirshfeld Difference O8     --  C35     ..       0.22 Ang.
241_ALERT_2_C High      Ueq as Compared to Neighbors for .....        Pd3 Check
241_ALERT_2_C High      Ueq as Compared to Neighbors for .....        C23 Check
241_ALERT_2_C High      Ueq as Compared to Neighbors for .....        C46 Check
241_ALERT_2_C High      Ueq as Compared to Neighbors for .....        C62 Check
241_ALERT_2_C High      Ueq as Compared to Neighbors for .....        C68 Check
241_ALERT_2_C High      Ueq as Compared to Neighbors for .....        C72 Check
241_ALERT_2_C High      Ueq as Compared to Neighbors for .....       C107 Check
241_ALERT_2_C High      Ueq as Compared to Neighbors for .....       C111 Check
242_ALERT_2_C Low       Ueq as Compared to Neighbors for .....         N3 Check
242_ALERT_2_C Low       Ueq as Compared to Neighbors for .....         N6 Check
242_ALERT_2_C Low       Ueq as Compared to Neighbors for .....        C26 Check
242_ALERT_2_C Low       Ueq as Compared to Neighbors for .....        C35 Check
242_ALERT_2_C Low       Ueq as Compared to Neighbors for .....        C58 Check
242_ALERT_2_C Low       Ueq as Compared to Neighbors for .....        C61 Check
242_ALERT_2_C Low       Ueq as Compared to Neighbors for .....        C64 Check
244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          S1 Check
244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          S2 Check
250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        3.0 Note
250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        3.0 Note
369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C3     -   C6     ...       1.54 Ang.
369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C21    -   C24    ...       1.53 Ang.

Poor quality data cut at 1.2 A.  See above.


#===============================================================================





;


_vrf_CHEMW03_eb4197              
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: See _refine_special_details.
;


_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C110-C9' \\sim C110-C109
 with sigma of 0.02
 P5-C118 \\sim P6-C130
 with sigma of 0.02
 P6'-C24' \\sim P6-C124
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N4, C28, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C76, C77, C78, C79, C80, C81
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C70, C71, C72, C73, C74, C75
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C58, C59, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C1A, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, O1, C7, C8, O2, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, C11, C10, C12, C13, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, O3, C16, C17, O4, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3, C19, C20, C21, C22, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, C24, C25, C26, O6, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C103, C108, C107, C106, C105, C104
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C98, C99, C100, C101, C102, C97
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C137, S2, O23, O22, O24, F6, F5, F4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C45, C44, O10, C43, C42, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5, C41, C40, C39, C38, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N6, C46, C48, C47, C49, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C51, O11, C52, C53, C54, O12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C90, C89, C88, C87, C86
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C91, C92, C93, C94, C95, C96
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{S1, F2, F1, F3, O20, O21, O19, C136}
as
{S2, F6, F5, F4, O23, O22, O24, C137}
5. Others
 Sof(P5')=Sof(P6')=Sof(H11C)=Sof(H11D)=Sof(H11G)=Sof(H11H)=Sof(C9')=Sof(H9'A)=
 Sof(H9'B)=Sof(C12')=Sof(C17')=Sof(H17')=Sof(C16')=Sof(H16')=Sof(C15')=
 Sof(H15')=Sof(C14')=Sof(H14')=Sof(C13')=Sof(H13')=Sof(C18')=Sof(C19')=
 Sof(H19')=Sof(C20')=Sof(H20')=Sof(C21')=Sof(H21')=Sof(C22')=Sof(H22')=
 Sof(C23')=Sof(H23')=Sof(C24')=Sof(C25')=Sof(H25')=Sof(C26')=Sof(H26')=
 Sof(C27')=Sof(H27')=Sof(C28')=Sof(H28')=Sof(C29')=Sof(H29')=Sof(C30')=
 Sof(C35')=Sof(H35')=Sof(C34')=Sof(H34')=Sof(C33')=Sof(H33')=Sof(C32')=
 Sof(H32')=Sof(C31')=Sof(H31')=1-FVAR(1)
 Sof(P6)=Sof(P5)=Sof(H11A)=Sof(H11B)=Sof(H11E)=Sof(H11F)=Sof(C109)=Sof(H10A)=
 Sof(H10B)=Sof(C112)=Sof(C117)=Sof(H117)=Sof(C116)=Sof(H116)=Sof(C115)=
 Sof(H115)=Sof(C114)=Sof(H114)=Sof(C113)=Sof(H113)=Sof(C118)=Sof(C123)=
 Sof(H123)=Sof(C122)=Sof(H122)=Sof(C121)=Sof(H121)=Sof(C120)=Sof(H120)=
 Sof(C119)=Sof(H119)=Sof(C124)=Sof(C125)=Sof(H125)=Sof(C126)=Sof(H126)=
 Sof(C127)=Sof(H127)=Sof(C128)=Sof(H128)=Sof(C129)=Sof(H129)=Sof(C130)=
 Sof(C131)=Sof(H131)=Sof(C132)=Sof(H132)=Sof(C133)=Sof(H133)=Sof(C134)=
 Sof(H134)=Sof(C135)=Sof(H135)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C82(H82A,H82B), C83(H83A,
 H83B), C84(H84A,H84B), C110(H11A,H11B), C110(H11C,H11D), C111(H11E,H11F),
 C111(H11G,H11H), C109(H10A,H10B), C9'(H9'A,H9'B)
6.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2(H2), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C28(H28),
  C29(H29), C31(H31), C32(H32), C34(H34), C37(H37), C38(H38), C40(H40),
 C41(H41), C43(H43), C46(H46), C47(H47), C49(H49), C50(H50), C52(H52), C59(H59),
  C60(H60), C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67),
 C68(H68), C69(H69), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C77(H77),
  C78(H78), C79(H79), C80(H80), C81(H81), C86(H86), C87(H87), C88(H88),
 C89(H89), C90(H90), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C98(H98),
  C99(H99), C100(H100), C101(H101), C102(H102), C108(H108), C107(H107),
 C106(H106), C105(H105), C104(H104), C117(H117), C116(H116), C115(H115),
 C114(H114), C113(H113), C123(H123), C122(H122), C121(H121), C120(H120),
 C119(H119), C125(H125), C126(H126), C127(H127), C128(H128), C129(H129),
 C131(H131), C132(H132), C133(H133), C134(H134), C135(H135), C17'(H17'),
 C16'(H16'), C15'(H15'), C14'(H14'), C13'(H13'), C19'(H19'), C20'(H20'),
 C21'(H21'), C22'(H22'), C23'(H23'), C25'(H25'), C26'(H26'), C27'(H27'),
 C28'(H28'), C29'(H29'), C35'(H35'), C34'(H34'), C33'(H33'), C32'(H32'),
 C31'(H31')
6.c Fitted hexagon refined as free rotating group:
 C58(C59,C60,C61,C62,C63), C70(C71,C72,C73,C74,C75), C103(C108,C107,C106,C105,
 C104), C112(C117,C116,C115,C114,C113), C118(C123,C122,C121,C120,C119),
 C124(C125,C126,C127,C128,C129), C130(C131,C132,C133,C134,C135), C12'(C17',C16',
 C15',C14',C13'), C18'(C19',C20',C21',C22',C23'), C24'(C25',C26',C27',C28',
 C29'), C30'(C35',C34',C33',C32',C31')
6.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C36(H36A,H36B,
 H36C), C45(H45A,H45B,H45C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Pd1 Pd 0.08666(8) 0.79524(6) 0.52513(5) 0.0892(5) Uani 1 1 d . . . . .
Pd2 Pd 0.74136(8) 1.05822(6) 0.80338(5) 0.0924(5) Uani 1 1 d . . . . .
Pd3 Pd 0.56049(12) 0.53126(7) 0.82904(7) 0.1373(7) Uani 1 1 d . . . . .
Cr1 Cr 0.54444(19) 0.68170(16) 0.54943(10) 0.1135(12) Uani 1 1 d . . . . .
Cr2 Cr 0.35057(17) 0.87655(14) 0.87654(10) 0.0919(10) Uani 1 1 d . . . . .
P2 P 0.0521(3) 0.7875(2) 0.43535(18) 0.0900(16) Uani 1 1 d . . . . .
P3 P 0.7902(3) 1.1438(2) 0.87914(19) 0.1008(17) Uani 1 1 d . . . . .
P4 P 0.8469(3) 1.0844(3) 0.78278(19) 0.1018(17) Uani 1 1 d . . . . .
P1 P -0.0059(3) 0.8544(2) 0.53151(17) 0.0878(15) Uani 1 1 d . . . . .
P6_a P 0.5578(8) 0.4279(5) 0.7816(5) 0.113(4) Uani 0.583(6) 1 d . . P A 1
P5_a P 0.5144(9) 0.4970(6) 0.8821(5) 0.115(5) Uani 0.583(6) 1 d . . P A 1
P5'_b P 0.5596(9) 0.5059(6) 0.9139(6) 0.066(4) Uani 0.417(6) 1 d . . P A 2
P6'_b P 0.6180(9) 0.4377(6) 0.8196(5) 0.085(4) Uani 0.417(6) 1 d . . P A 2
O1 O 0.4427(8) 0.6996(6) 0.5457(5) 0.108(4) Uani 1 1 d . . . . .
O2 O 0.4966(9) 0.5957(7) 0.4969(5) 0.123(5) Uani 1 1 d . . . . .
O3 O 0.5902(7) 0.7652(6) 0.6018(4) 0.101(4) Uani 1 1 d . . . . .
O4 O 0.5368(8) 0.7173(7) 0.4892(4) 0.115(4) Uani 1 1 d . . . . .
O5 O 0.5524(6) 0.6460(5) 0.6099(4) 0.092(3) Uani 1 1 d . . . . .
O6 O 0.6503(7) 0.6685(6) 0.5558(4) 0.108(4) Uani 1 1 d . . . . .
O7 O 0.2896(9) 0.8432(6) 0.8002(5) 0.096(4) Uani 1 1 d . . . . .
O8 O 0.2684(9) 0.8387(7) 0.8962(6) 0.107(5) Uani 1 1 d . . . . .
O9 O 0.4334(6) 0.9191(5) 0.8602(4) 0.083(3) Uani 1 1 d . . . . .
O10 O 0.2998(6) 0.9502(5) 0.8755(4) 0.100(4) Uani 1 1 d . . . . .
O11 O 0.3970(7) 0.8008(5) 0.8725(4) 0.087(3) Uani 1 1 d . . . . .
O12 O 0.4149(7) 0.9100(5) 0.9541(4) 0.088(3) Uani 1 1 d . . . . .
N1 N 0.1817(9) 0.7481(7) 0.5260(5) 0.088(4) Uani 1 1 d . . . . .
N2 N 0.6925(8) 0.9769(6) 0.7321(5) 0.086(4) Uani 1 1 d . . . . .
N3 N 0.5785(10) 0.5640(6) 0.7663(6) 0.099(4) Uani 1 1 d . . . . .
N4 N 0.1249(9) 0.8017(7) 0.6092(6) 0.092(4) Uani 1 1 d . . . . .
N5 N 0.6397(7) 1.0310(6) 0.8190(5) 0.081(4) Uani 1 1 d . . . . .
N6 N 0.5364(9) 0.6227(6) 0.8556(5) 0.086(4) Uani 1 1 d . . . . .
C1A C 0.2488(11) 0.7833(9) 0.5340(7) 0.100(5) Uani 1 1 d . . . . .
H1A H 0.2528 0.8280 0.5398 0.120 Uiso 1 1 calc R . . . .
C2 C 0.3151(11) 0.7559(9) 0.5341(6) 0.100(5) Uani 1 1 d . . . . .
H2 H 0.3642 0.7816 0.5417 0.120 Uiso 1 1 calc R . . . .
C3 C 0.3058(12) 0.6902(9) 0.5227(6) 0.092(5) Uani 1 1 d . . . . .
C4 C 0.2348(12) 0.6531(10) 0.5115(7) 0.112(6) Uani 1 1 d . . . . .
H4 H 0.2280 0.6079 0.5016 0.135 Uiso 1 1 calc R . . . .
C5 C 0.1722(11) 0.6838(9) 0.5149(7) 0.108(5) Uani 1 1 d . . . . .
H5 H 0.1233 0.6593 0.5094 0.129 Uiso 1 1 calc R . . . .
C6 C 0.3762(12) 0.6607(10) 0.5178(7) 0.095(5) Uani 1 1 d . . . . .
C7 C 0.3637(12) 0.5992(9) 0.4850(7) 0.116(6) Uani 1 1 d . . . . .
H7 H 0.3119 0.5748 0.4679 0.139 Uiso 1 1 calc R . . . .
C8 C 0.4266(14) 0.5714(11) 0.4760(7) 0.118(6) Uani 1 1 d . . . . .
C9 C 0.4034(11) 0.5037(9) 0.4375(7) 0.142(7) Uani 1 1 d . . . . .
H9A H 0.3950 0.5052 0.4003 0.212 Uiso 1 1 calc GR . . . .
H9B H 0.3550 0.4821 0.4384 0.212 Uiso 1 1 calc GR . . . .
H9C H 0.4453 0.4801 0.4490 0.212 Uiso 1 1 calc GR . . . .
C10 C 0.7004(10) 0.9187(8) 0.7355(6) 0.085(5) Uani 1 1 d . . . . .
H10 H 0.7274 0.9130 0.7700 0.102 Uiso 1 1 calc R . . . .
C11 C 0.6702(9) 0.8669(8) 0.6904(6) 0.087(5) Uani 1 1 d . . . . .
H11 H 0.6768 0.8255 0.6932 0.104 Uiso 1 1 calc R . . . .
C12 C 0.6291(10) 0.8754(9) 0.6393(7) 0.090(5) Uani 1 1 d . . . . .
C13 C 0.6175(11) 0.9358(9) 0.6382(7) 0.106(5) Uani 1 1 d . . . . .
H13 H 0.5855 0.9429 0.6054 0.127 Uiso 1 1 calc R . . . .
C14 C 0.6528(11) 0.9859(9) 0.6848(7) 0.102(5) Uani 1 1 d . . . . .
H14 H 0.6487 1.0281 0.6833 0.122 Uiso 1 1 calc R . . . .
C15 C 0.5950(10) 0.8171(10) 0.5906(7) 0.088(5) Uani 1 1 d . . . . .
C16 C 0.5766(10) 0.8252(10) 0.5385(7) 0.112(5) Uani 1 1 d . . . . .
H16 H 0.5843 0.8673 0.5357 0.135 Uiso 1 1 calc R . . . .
C17 C 0.5470(11) 0.7735(11) 0.4897(8) 0.109(5) Uani 1 1 d . . . . .
C18 C 0.5340(11) 0.7902(10) 0.4374(6) 0.134(7) Uani 1 1 d . . . . .
H18A H 0.5535 0.7602 0.4141 0.200 Uiso 1 1 calc GR . . . .
H18B H 0.5620 0.8338 0.4456 0.200 Uiso 1 1 calc GR . . . .
H18C H 0.4778 0.7876 0.4185 0.200 Uiso 1 1 calc GR . . . .
C19 C 0.6484(13) 0.5912(9) 0.7736(8) 0.109(6) Uani 1 1 d . . . . .
H19 H 0.6901 0.5934 0.8063 0.130 Uiso 1 1 calc R . . . .
C20 C 0.6659(11) 0.6179(9) 0.7358(7) 0.107(5) Uani 1 1 d . . . . .
H20 H 0.7177 0.6373 0.7419 0.128 Uiso 1 1 calc R . . . .
C21 C 0.6027(12) 0.6142(8) 0.6888(7) 0.087(5) Uani 1 1 d . . . . .
C22 C 0.5316(12) 0.5882(8) 0.6817(8) 0.107(5) Uani 1 1 d . . . . .
H22 H 0.4887 0.5872 0.6502 0.128 Uiso 1 1 calc R . . . .
C23 C 0.5195(13) 0.5623(9) 0.7205(9) 0.120(6) Uani 1 1 d . . . . .
H23 H 0.4679 0.5427 0.7147 0.144 Uiso 1 1 calc R . . . .
C24 C 0.6159(12) 0.6404(8) 0.6447(7) 0.090(5) Uani 1 1 d . . . . .
C25 C 0.6861(11) 0.6507(9) 0.6409(7) 0.113(6) Uani 1 1 d . . . . .
H25 H 0.7291 0.6478 0.6708 0.135 Uiso 1 1 calc R . . . .
C26 C 0.7047(11) 0.6652(9) 0.5982(7) 0.109(6) Uani 1 1 d . . . . .
C27 C 0.7819(11) 0.6684(12) 0.5957(7) 0.156(9) Uani 1 1 d . . . . .
H27A H 0.7817 0.6316 0.5668 0.234 Uiso 1 1 calc GR . . . .
H27B H 0.8196 0.6679 0.6308 0.234 Uiso 1 1 calc GR . . . .
H27C H 0.7969 0.7080 0.5880 0.234 Uiso 1 1 calc GR . . . .
C28 C 0.0936(12) 0.7586(9) 0.6270(7) 0.108(5) Uani 1 1 d . . . . .
H28 H 0.0518 0.7251 0.6018 0.130 Uiso 1 1 calc R . . . .
C29 C 0.1214(11) 0.7622(10) 0.6823(7) 0.102(5) Uani 1 1 d . . . . .
H29 H 0.0994 0.7307 0.6945 0.122 Uiso 1 1 calc R . . . .
C30 C 0.1805(11) 0.8113(9) 0.7186(8) 0.091(5) Uani 1 1 d . . . . .
C31 C 0.2120(10) 0.8537(9) 0.6985(7) 0.096(5) Uani 1 1 d . . . . .
H31 H 0.2545 0.8870 0.7230 0.115 Uiso 1 1 calc R . . . .
C32 C 0.1843(11) 0.8500(9) 0.6442(7) 0.097(5) Uani 1 1 d . . . . .
H32 H 0.2065 0.8808 0.6314 0.117 Uiso 1 1 calc R . . . .
C33 C 0.2207(15) 0.8214(10) 0.7782(7) 0.091(6) Uani 1 1 d . . . . .
C34 C 0.1685(12) 0.8080(10) 0.8052(9) 0.120(7) Uani 1 1 d . . . . .
H34 H 0.1138 0.7943 0.7852 0.144 Uiso 1 1 calc R . . . .
C35 C 0.1999(17) 0.8156(11) 0.8634(10) 0.119(8) Uani 1 1 d . . . . .
C36 C 0.1388(13) 0.7991(12) 0.8893(8) 0.176(10) Uani 1 1 d . . . . .
H36A H 0.1457 0.7594 0.8990 0.264 Uiso 1 1 calc GR . . . .
H36B H 0.0857 0.7937 0.8629 0.264 Uiso 1 1 calc GR . . . .
H36C H 0.1470 0.8339 0.9221 0.264 Uiso 1 1 calc GR . . . .
C37 C 0.5734(11) 1.0514(9) 0.7976(7) 0.108(6) Uani 1 1 d . . . . .
H37 H 0.5739 1.0806 0.7771 0.130 Uiso 1 1 calc R . . . .
C38 C 0.5057(11) 1.0323(9) 0.8037(7) 0.112(6) Uani 1 1 d . . . . .
H38 H 0.4613 1.0502 0.7894 0.135 Uiso 1 1 calc R . . . .
C39 C 0.5003(10) 0.9879(8) 0.8301(6) 0.085(4) Uani 1 1 d . . . . .
C40 C 0.5679(10) 0.9642(8) 0.8509(6) 0.088(5) Uani 1 1 d . . . . .
H40 H 0.5670 0.9325 0.8690 0.105 Uiso 1 1 calc R . . . .
C41 C 0.6348(10) 0.9867(8) 0.8452(6) 0.084(5) Uani 1 1 d . . . . .
H41 H 0.6804 0.9705 0.8603 0.101 Uiso 1 1 calc R . . . .
C42 C 0.4290(10) 0.9657(7) 0.8397(5) 0.072(4) Uani 1 1 d . . . . .
C43 C 0.3660(9) 0.9966(7) 0.8294(5) 0.082(4) Uani 1 1 d . . . . .
H43 H 0.3641 1.0250 0.8079 0.098 Uiso 1 1 calc R . . . .
C44 C 0.3047(10) 0.9888(8) 0.8486(6) 0.084(5) Uani 1 1 d . . . . .
C45 C 0.2451(10) 1.0314(9) 0.8416(7) 0.110(6) Uani 1 1 d . . . . .
H45A H 0.1940 1.0074 0.8361 0.166 Uiso 1 1 calc GR . . . .
H45B H 0.2410 1.0464 0.8099 0.166 Uiso 1 1 calc GR . . . .
H45C H 0.2614 1.0682 0.8743 0.166 Uiso 1 1 calc GR . . . .
C46 C 0.4649(13) 0.6302(10) 0.8319(9) 0.147(8) Uani 1 1 d . . . . .
H46 H 0.4295 0.5956 0.8026 0.177 Uiso 1 1 calc R . . . .
C47 C 0.4378(12) 0.6864(9) 0.8473(8) 0.122(7) Uani 1 1 d . . . . .
H47 H 0.3852 0.6900 0.8298 0.147 Uiso 1 1 calc R . . . .
C48 C 0.4897(11) 0.7354(8) 0.8881(7) 0.082(5) Uani 1 1 d . . . . .
C49 C 0.5639(10) 0.7282(7) 0.9112(6) 0.077(4) Uani 1 1 d . . . . .
H49 H 0.6009 0.7625 0.9397 0.093 Uiso 1 1 calc R . . . .
C50 C 0.5861(11) 0.6724(8) 0.8940(7) 0.086(5) Uani 1 1 d . . . . .
H50 H 0.6391 0.6689 0.9101 0.104 Uiso 1 1 calc R . . . .
C51 C 0.4600(11) 0.7950(8) 0.9064(7) 0.079(4) Uani 1 1 d . . . . .
C52 C 0.5006(10) 0.8373(7) 0.9571(6) 0.083(4) Uani 1 1 d . . . . .
H52 H 0.5492 0.8293 0.9781 0.100 Uiso 1 1 calc R . . . .
C53 C 0.4744(11) 0.8924(8) 0.9802(6) 0.084(5) Uani 1 1 d . . . . .
C54 C 0.5195(11) 0.9317(8) 1.0382(6) 0.106(6) Uani 1 1 d . . . . .
H54A H 0.5550 0.9683 1.0388 0.160 Uiso 1 1 calc GR . . . .
H54B H 0.5500 0.9055 1.0582 0.160 Uiso 1 1 calc GR . . . .
H54C H 0.4829 0.9471 1.0553 0.160 Uiso 1 1 calc GR . . . .
C55 C 0.0297(10) 0.8599(8) 0.4170(7) 0.097(6) Uani 1 1 d . . . . .
H55A H 0.0774 0.8937 0.4352 0.116 Uiso 1 1 calc R . . . .
H55B H 0.0154 0.8511 0.3771 0.116 Uiso 1 1 calc R . . . .
C56 C -0.0376(10) 0.8848(8) 0.4328(7) 0.094(5) Uani 1 1 d . . . . .
H56A H -0.0538 0.9181 0.4150 0.113 Uiso 1 1 calc R . . . .
H56B H -0.0831 0.8493 0.4190 0.113 Uiso 1 1 calc R . . . .
C57 C -0.0138(10) 0.9129(8) 0.4947(7) 0.096(5) Uani 1 1 d . . . . .
H57A H -0.0528 0.9381 0.5018 0.115 Uiso 1 1 calc R . . . .
H57B H 0.0373 0.9426 0.5091 0.115 Uiso 1 1 calc R . . . .
C58 C 0.1321(6) 0.7702(6) 0.4119(5) 0.099(5) Uani 1 1 d . . . . .
C59 C 0.1940(8) 0.8183(5) 0.4212(4) 0.114(6) Uani 1 1 d G . . . .
H59 H 0.1944 0.8613 0.4390 0.137 Uiso 1 1 calc R . . . .
C60 C 0.2553(7) 0.8034(6) 0.4044(5) 0.121(6) Uani 1 1 d G . . . .
H60 H 0.2976 0.8363 0.4108 0.145 Uiso 1 1 calc R . . . .
C61 C 0.2547(7) 0.7405(6) 0.3783(5) 0.135(7) Uani 1 1 d G . . . .
H61 H 0.2966 0.7304 0.3668 0.162 Uiso 1 1 calc R . . . .
C62 C 0.1928(8) 0.6924(5) 0.3690(6) 0.182(11) Uani 1 1 d G . . . .
H62 H 0.1924 0.6494 0.3511 0.218 Uiso 1 1 calc R . . . .
C63 C 0.1315(7) 0.7073(5) 0.3858(6) 0.146(8) Uani 1 1 d G . . . .
H63 H 0.0892 0.6744 0.3794 0.175 Uiso 1 1 calc R . . . .
C64 C -0.0312(13) 0.7251(11) 0.3929(12) 0.098(6) Uani 1 1 d . . . . .
C65 C -0.0402(18) 0.6719(18) 0.4115(10) 0.112(7) Uani 1 1 d . . . . .
H65 H -0.0047 0.6711 0.4457 0.135 Uiso 1 1 calc R . . . .
C66 C -0.100(3) 0.6216(19) 0.380(2) 0.156(10) Uani 1 1 d . . . . .
H66 H -0.1051 0.5854 0.3930 0.187 Uiso 1 1 calc R . . . .
C67 C -0.153(2) 0.6222(19) 0.3301(19) 0.181(13) Uani 1 1 d . . . . .
H67 H -0.1955 0.5874 0.3082 0.218 Uiso 1 1 calc R . . . .
C68 C -0.141(2) 0.677(2) 0.3138(13) 0.193(13) Uani 1 1 d . . . . .
H68 H -0.1766 0.6776 0.2796 0.231 Uiso 1 1 calc R . . . .
C69 C -0.082(2) 0.7287(15) 0.3427(14) 0.155(10) Uani 1 1 d . . . . .
H69 H -0.0758 0.7646 0.3299 0.186 Uiso 1 1 calc R . . . .
C70 C 0.0182(7) 0.9004(7) 0.6017(4) 0.117(6) Uani 1 1 d . . . . .
C71 C 0.0663(8) 0.9605(7) 0.6228(6) 0.133(6) Uani 1 1 d G . . . .
H71 H 0.0849 0.9786 0.5999 0.160 Uiso 1 1 calc R . . . .
C72 C 0.0871(7) 0.9941(6) 0.6775(6) 0.164(8) Uani 1 1 d G . . . .
H72 H 0.1199 1.0352 0.6919 0.197 Uiso 1 1 calc R . . . .
C73 C 0.0598(8) 0.9675(7) 0.7110(4) 0.157(8) Uani 1 1 d G . . . .
H73 H 0.0740 0.9905 0.7483 0.189 Uiso 1 1 calc R . . . .
C74 C 0.0117(8) 0.9074(7) 0.6899(5) 0.144(7) Uani 1 1 d G . . . .
H74 H -0.0069 0.8893 0.7128 0.173 Uiso 1 1 calc R . . . .
C75 C -0.0091(7) 0.8738(6) 0.6353(6) 0.124(6) Uani 1 1 d G . . . .
H75 H -0.0420 0.8328 0.6208 0.149 Uiso 1 1 calc R . . . .
C76 C -0.1038(10) 0.8081(9) 0.5086(6) 0.090(5) Uani 1 1 d . . . . .
C77 C -0.1176(12) 0.7434(9) 0.4994(7) 0.100(5) Uani 1 1 d . . . . .
H77 H -0.0750 0.7215 0.5033 0.121 Uiso 1 1 calc R . . . .
C78 C -0.1928(12) 0.7090(9) 0.4845(7) 0.107(5) Uani 1 1 d . . . . .
H78 H -0.2013 0.6641 0.4790 0.129 Uiso 1 1 calc R . . . .
C79 C -0.2560(12) 0.7413(10) 0.4777(8) 0.121(6) Uani 1 1 d . . . . .
H79 H -0.3077 0.7179 0.4663 0.145 Uiso 1 1 calc R . . . .
C80 C -0.2438(12) 0.8045(9) 0.4872(7) 0.105(6) Uani 1 1 d . . . . .
H80 H -0.2867 0.8260 0.4835 0.126 Uiso 1 1 calc R . . . .
C81 C -0.1705(11) 0.8383(9) 0.5020(7) 0.096(5) Uani 1 1 d . . . . .
H81 H -0.1632 0.8833 0.5082 0.115 Uiso 1 1 calc R . . . .
C82 C 0.8266(12) 1.2153(8) 0.8677(7) 0.111(6) Uani 1 1 d . . . . .
H82A H 0.7831 1.2266 0.8407 0.133 Uiso 1 1 calc R . . . .
H82B H 0.8442 1.2504 0.9022 0.133 Uiso 1 1 calc R . . . .
C83 C 0.8955(11) 1.2108(9) 0.8468(8) 0.120(6) Uani 1 1 d . . . . .
H83A H 0.9178 1.2541 0.8479 0.144 Uiso 1 1 calc R . . . .
H83B H 0.9371 1.1956 0.8719 0.144 Uiso 1 1 calc R . . . .
C84 C 0.8727(11) 1.1668(8) 0.7896(7) 0.106(6) Uani 1 1 d . . . . .
H84A H 0.9171 1.1727 0.7773 0.127 Uiso 1 1 calc R . . . .
H84B H 0.8278 1.1796 0.7651 0.127 Uiso 1 1 calc R . . . .
C85 C 0.7144(11) 1.1674(8) 0.9049(7) 0.105(6) Uani 1 1 d . . . . .
C86 C 0.6550(11) 1.1917(8) 0.8756(7) 0.108(6) Uani 1 1 d . . . . .
H86 H 0.6540 1.1966 0.8417 0.130 Uiso 1 1 calc R . . . .
C87 C 0.5952(11) 1.2098(8) 0.8941(7) 0.111(6) Uani 1 1 d . . . . .
H87 H 0.5558 1.2287 0.8742 0.133 Uiso 1 1 calc R . . . .
C88 C 0.5955(11) 1.1991(8) 0.9424(7) 0.100(5) Uani 1 1 d . . . . .
H88 H 0.5544 1.2093 0.9548 0.120 Uiso 1 1 calc R . . . .
C89 C 0.6534(11) 1.1745(9) 0.9724(7) 0.114(6) Uani 1 1 d . . . . .
H89 H 0.6528 1.1688 1.0058 0.137 Uiso 1 1 calc R . . . .
C90 C 0.7132(11) 1.1575(9) 0.9552(7) 0.116(6) Uani 1 1 d . . . . .
H90 H 0.7528 1.1397 0.9761 0.139 Uiso 1 1 calc R . . . .
C91 C 0.8647(12) 1.1277(11) 0.9337(8) 0.110(6) Uani 1 1 d . . . . .
C92 C 0.8648(12) 1.0671(10) 0.9374(7) 0.119(6) Uani 1 1 d . . . . .
H92 H 0.8267 1.0326 0.9098 0.142 Uiso 1 1 calc R . . . .
C93 C 0.9210(13) 1.0547(12) 0.9822(8) 0.134(7) Uani 1 1 d . . . . .
H93 H 0.9202 1.0124 0.9848 0.160 Uiso 1 1 calc R . . . .
C94 C 0.9765(14) 1.1042(12) 1.0216(9) 0.136(7) Uani 1 1 d . . . . .
H94 H 1.0143 1.0965 1.0518 0.163 Uiso 1 1 calc R . . . .
C95 C 0.9770(14) 1.1643(12) 1.0173(9) 0.145(7) Uani 1 1 d . . . . .
H95 H 1.0168 1.1984 1.0441 0.174 Uiso 1 1 calc R . . . .
C96 C 0.9197(13) 1.1773(11) 0.9738(8) 0.132(7) Uani 1 1 d . . . . .
H96 H 0.9193 1.2200 0.9724 0.158 Uiso 1 1 calc R . . . .
C97 C 0.8265(11) 1.0453(9) 0.7107(7) 0.108(6) Uani 1 1 d . . . . .
C98 C 0.8500(12) 0.9885(9) 0.6953(8) 0.124(6) Uani 1 1 d . . . . .
H98 H 0.8803 0.9706 0.7218 0.148 Uiso 1 1 calc R . . . .
C99 C 0.8278(12) 0.9579(10) 0.6395(8) 0.133(7) Uani 1 1 d . . . . .
H99 H 0.8419 0.9179 0.6283 0.159 Uiso 1 1 calc R . . . .
C100 C 0.7850(12) 0.9847(10) 0.5992(8) 0.126(6) Uani 1 1 d . . . . .
H100 H 0.7714 0.9632 0.5616 0.151 Uiso 1 1 calc R . . . .
C101 C 0.7641(13) 1.0409(10) 0.6147(8) 0.137(7) Uani 1 1 d . . . . .
H101 H 0.7352 1.0594 0.5882 0.164 Uiso 1 1 calc R . . . .
C102 C 0.7850(12) 1.0722(9) 0.6708(8) 0.127(7) Uani 1 1 d . . . . .
H102 H 0.7708 1.1123 0.6817 0.152 Uiso 1 1 calc R . . . .
C103 C 0.9313(7) 1.0577(7) 0.8205(5) 0.122(6) Uani 1 1 d . . . . .
C108 C 1.0065(9) 1.0932(6) 0.8381(6) 0.145(7) Uani 1 1 d G . . . .
H108 H 1.0143 1.1324 0.8299 0.174 Uiso 1 1 calc R . . . .
C107 C 1.0703(6) 1.0714(7) 0.8676(6) 0.171(8) Uani 1 1 d G . . . .
H107 H 1.1217 1.0956 0.8796 0.205 Uiso 1 1 calc R . . . .
C106 C 1.0589(7) 1.0141(8) 0.8795(5) 0.162(8) Uani 1 1 d G . . . .
H106 H 1.1025 0.9992 0.8997 0.194 Uiso 1 1 calc R . . . .
C105 C 0.9837(9) 0.9786(6) 0.8619(6) 0.157(8) Uani 1 1 d G . . . .
H105 H 0.9759 0.9394 0.8700 0.189 Uiso 1 1 calc R . . . .
C104 C 0.9199(6) 1.0004(7) 0.8324(5) 0.133(6) Uani 1 1 d G . . . .
H104 H 0.8685 0.9762 0.8203 0.159 Uiso 1 1 calc R . . . .
C110 C 0.5659(12) 0.3771(10) 0.8754(8) 0.135(7) Uiso 1 1 d . . . . .
H11A_a H 0.6019 0.3551 0.8975 0.163 Uiso 0.583(6) 1 calc R . P A 1
H11B_a H 0.5120 0.3524 0.8628 0.163 Uiso 0.583(6) 1 calc R . P A 1
H11C_b H 0.6161 0.3827 0.9059 0.163 Uiso 0.417(6) 1 calc R . P A 2
H11D_b H 0.5382 0.3329 0.8671 0.163 Uiso 0.417(6) 1 calc R . P A 2
C111 C 0.5870(14) 0.3791(12) 0.8268(9) 0.156(8) Uiso 1 1 d . . . . .
H11E_a H 0.5708 0.3346 0.8027 0.187 Uiso 0.583(6) 1 calc R . P A 1
H11F_a H 0.6450 0.3883 0.8408 0.187 Uiso 0.583(6) 1 calc R . P A 1
H11G_b H 0.6256 0.3510 0.8256 0.187 Uiso 0.417(6) 1 calc R . P A 2
H11H_b H 0.5393 0.3586 0.7941 0.187 Uiso 0.417(6) 1 calc R . P A 2
C109_a C 0.571(3) 0.4502(14) 0.9138(14) 0.145(14) Uiso 0.583(6) 1 d . . P A 1
H10A_a H 0.6266 0.4728 0.9290 0.174 Uiso 0.583(6) 1 calc R . P A 1
H10B_a H 0.5566 0.4462 0.9449 0.174 Uiso 0.583(6) 1 calc R . P A 1
C112_a C 0.5282(13) 0.5632(8) 0.9413(7) 0.076(9) Uiso 0.583(6) 1 d . . P A 1
C117_a C 0.5996(11) 0.5907(10) 0.9836(9) 0.128(12) Uiso 0.583(6) 1 d G . P A 1
H117_a H 0.6444 0.5724 0.9846 0.153 Uiso 0.583(6) 1 calc R . P A 1
C116_a C 0.6054(11) 0.6452(10) 1.0246(7) 0.119(11) Uiso 0.583(6) 1 d G . P A 1
H116_a H 0.6543 0.6640 1.0536 0.143 Uiso 0.583(6) 1 calc R . P A 1
C115_a C 0.5399(14) 0.6721(8) 1.0232(8) 0.093(9) Uiso 0.583(6) 1 d G . P A 1
H115_a H 0.5439 0.7093 1.0512 0.111 Uiso 0.583(6) 1 calc R . P A 1
C114_a C 0.4684(11) 0.6445(10) 0.9809(9) 0.12(2) Uani 0.583(6) 1 d G . P A 1
H114_a H 0.4236 0.6629 0.9799 0.149 Uiso 0.583(6) 1 calc R . P A 1
C113_a C 0.4626(10) 0.5901(9) 0.9399(7) 0.090(9) Uiso 0.583(6) 1 d G . P A 1
H113_a H 0.4138 0.5712 0.9109 0.108 Uiso 0.583(6) 1 calc R . P A 1
C118_a C 0.4133(11) 0.4553(12) 0.8540(10) 0.126(12) Uiso 0.583(6) 1 d . . P A 1
C123_a C 0.3933(15) 0.4052(13) 0.8727(9) 0.171(16) Uiso 0.583(6) 1 d G . P A 1
H123_a H 0.4331 0.3892 0.8955 0.205 Uiso 0.583(6) 1 calc R . P A 1
C122_a C 0.3150(18) 0.3786(10) 0.8582(11) 0.157(14) Uiso 0.583(6) 1 d G . P A 1
H122_a H 0.3013 0.3443 0.8710 0.188 Uiso 0.583(6) 1 calc R . P A 1
C121_a C 0.2567(11) 0.4020(13) 0.8249(11) 0.175(16) Uiso 0.583(6) 1 d G . P A 1
H121_a H 0.2032 0.3838 0.8149 0.210 Uiso 0.583(6) 1 calc R . P A 1
C120_a C 0.2767(14) 0.4521(14) 0.8061(10) 0.184(17) Uiso 0.583(6) 1 d G . P A 1
H120_a H 0.2369 0.4681 0.7834 0.221 Uiso 0.583(6) 1 calc R . P A 1
C119_a C 0.3550(17) 0.4788(10) 0.8207(10) 0.157(14) Uiso 0.583(6) 1 d G . P A 1
H119_a H 0.3687 0.5130 0.8079 0.188 Uiso 0.583(6) 1 calc R . P A 1
C124_a C 0.6128(14) 0.4227(12) 0.7359(9) 0.111(15) Uiso 0.583(6) 1 d . . P A 1
C125_a C 0.6899(14) 0.4555(12) 0.7574(7) 0.139(14) Uiso 0.583(6) 1 d G . P A 1
H125_a H 0.7144 0.4763 0.7954 0.167 Uiso 0.583(6) 1 calc R . P A 1
C126_a C 0.7313(11) 0.4578(11) 0.7233(11) 0.162(15) Uiso 0.583(6) 1 d G . P A 1
H126_a H 0.7840 0.4802 0.7380 0.194 Uiso 0.583(6) 1 calc R . P A 1
C127_a C 0.6956(15) 0.4274(12) 0.6676(10) 0.121(12) Uiso 0.583(6) 1 d G . P A 1
H127_a H 0.7239 0.4290 0.6443 0.146 Uiso 0.583(6) 1 calc R . P A 1
C128_a C 0.6185(15) 0.3946(11) 0.6462(7) 0.125(13) Uiso 0.583(6) 1 d G . P A 1
H128_a H 0.5941 0.3738 0.6081 0.151 Uiso 0.583(6) 1 calc R . P A 1
C129_a C 0.5771(11) 0.3922(11) 0.6803(10) 0.115(11) Uiso 0.583(6) 1 d G . P A 1
H129_a H 0.5244 0.3698 0.6656 0.138 Uiso 0.583(6) 1 calc R . P A 1
C130_a C 0.4629(9) 0.3762(11) 0.7394(7) 0.114(11) Uiso 0.583(6) 1 d . . P A 1
C131_a C 0.4503(11) 0.3105(12) 0.7312(9) 0.155(14) Uiso 0.583(6) 1 d G . P A 1
H131_a H 0.4903 0.2918 0.7507 0.186 Uiso 0.583(6) 1 calc R . P A 1
C132_a C 0.3791(14) 0.2724(8) 0.6947(9) 0.166(15) Uiso 0.583(6) 1 d G . P A 1
H132_a H 0.3705 0.2276 0.6891 0.199 Uiso 0.583(6) 1 calc R . P A 1
C133_a C 0.3206(10) 0.2999(9) 0.6662(7) 0.092(9) Uiso 0.583(6) 1 d G . P A 1
H133_a H 0.2719 0.2739 0.6412 0.110 Uiso 0.583(6) 1 calc R . P A 1
C134_a C 0.3332(10) 0.3655(10) 0.6744(7) 0.098(9) Uiso 0.583(6) 1 d G . P A 1
H134_a H 0.2932 0.3843 0.6549 0.118 Uiso 0.583(6) 1 calc R . P A 1
C135_a C 0.4043(13) 0.4036(7) 0.7109(8) 0.120(11) Uiso 0.583(6) 1 d G . P A 1
H135_a H 0.4130 0.4485 0.7165 0.144 Uiso 0.583(6) 1 calc R . P A 1
C9'_b C 0.514(2) 0.4247(15) 0.9008(14) 0.068(11) Uiso 0.417(6) 1 d . . P A 2
H9'A_b H 0.5124 0.4172 0.9350 0.082 Uiso 0.417(6) 1 calc R . P A 2
H9'B_b H 0.4591 0.4159 0.8744 0.082 Uiso 0.417(6) 1 calc R . P A 2
C12'_b C 0.4915(15) 0.5495(10) 0.9374(9) 0.045(9) Uiso 0.417(6) 1 d . . P A 2
C17'_b C 0.5248(12) 0.6097(11) 0.9747(9) 0.058(10) Uiso 0.417(6) 1 d G . P A 2
H17'_b H 0.5798 0.6244 0.9880 0.070 Uiso 0.417(6) 1 calc R . P A 2
C16'_b C 0.4776(16) 0.6482(9) 0.9925(11) 0.057(18) Uiso 0.417(6) 1 d G . P A 2
H16'_b H 0.5004 0.6893 1.0180 0.068 Uiso 0.417(6) 1 calc R . P A 2
C15'_b C 0.3971(15) 0.6266(13) 0.9731(12) 0.124(18) Uiso 0.417(6) 1 d G . P A 2
H15'_b H 0.3648 0.6530 0.9852 0.149 Uiso 0.417(6) 1 calc R . P A 2
C14'_b C 0.3638(12) 0.5665(13) 0.9358(11) 0.104(14) Uiso 0.417(6) 1 d G . P A 2
H14'_b H 0.3088 0.5517 0.9225 0.125 Uiso 0.417(6) 1 calc R . P A 2
C13'_b C 0.4110(15) 0.5279(10) 0.9180(9) 0.089(12) Uiso 0.417(6) 1 d G . P A 2
H13'_b H 0.3882 0.4868 0.8925 0.107 Uiso 0.417(6) 1 calc R . P A 2
C18'_b C 0.6495(12) 0.5240(12) 0.9717(8) 0.075(11) Uiso 0.417(6) 1 d . . P A 2
C19'_b C 0.7084(16) 0.5750(11) 0.9819(10) 0.103(14) Uiso 0.417(6) 1 d G . P A 2
H19'_b H 0.7015 0.6010 0.9581 0.124 Uiso 0.417(6) 1 calc R . P A 2
C20'_b C 0.7775(14) 0.5881(11) 1.0270(11) 0.122(16) Uiso 0.417(6) 1 d G . P A 2
H20'_b H 0.8177 0.6230 1.0340 0.146 Uiso 0.417(6) 1 calc R . P A 2
C21'_b C 0.7876(12) 0.5501(13) 1.0619(9) 0.103(14) Uiso 0.417(6) 1 d G . P A 2
H21'_b H 0.8348 0.5590 1.0927 0.124 Uiso 0.417(6) 1 calc R . P A 2
C22'_b C 0.7287(15) 0.4990(11) 1.0516(9) 0.080(11) Uiso 0.417(6) 1 d G . P A 2
H22'_b H 0.7356 0.4731 1.0754 0.096 Uiso 0.417(6) 1 calc R . P A 2
C23'_b C 0.6596(13) 0.4860(10) 1.0065(10) 0.087(12) Uiso 0.417(6) 1 d G . P A 2
H23'_b H 0.6194 0.4511 0.9995 0.105 Uiso 0.417(6) 1 calc R . P A 2
C24'_b C 0.6060(18) 0.4187(15) 0.7476(7) 0.089(17) Uiso 0.417(6) 1 d . . P A 2
C25'_b C 0.6697(13) 0.4238(14) 0.7313(10) 0.113(15) Uiso 0.417(6) 1 d G . P A 2
H25'_b H 0.7205 0.4434 0.7575 0.135 Uiso 0.417(6) 1 calc R . P A 2
C26'_b C 0.6590(14) 0.4004(14) 0.6766(11) 0.090(13) Uiso 0.417(6) 1 d G . P A 2
H26'_b H 0.7025 0.4039 0.6654 0.108 Uiso 0.417(6) 1 calc R . P A 2
C27'_b C 0.5847(17) 0.3718(14) 0.6381(7) 0.109(16) Uiso 0.417(6) 1 d G . P A 2
H27'_b H 0.5774 0.3558 0.6007 0.131 Uiso 0.417(6) 1 calc R . P A 2
C28'_b C 0.5210(13) 0.3667(13) 0.6545(9) 0.098(13) Uiso 0.417(6) 1 d G . P A 2
H28'_b H 0.4702 0.3472 0.6282 0.118 Uiso 0.417(6) 1 calc R . P A 2
C29'_b C 0.5316(15) 0.3902(14) 0.7092(11) 0.107(14) Uiso 0.417(6) 1 d G . P A 2
H29'_b H 0.4881 0.3867 0.7204 0.129 Uiso 0.417(6) 1 calc R . P A 2
C30'_b C 0.7118(14) 0.4449(17) 0.8589(12) 0.105(14) Uiso 0.417(6) 1 d . . P A 2
C35'_b C 0.7447(18) 0.3906(13) 0.8581(12) 0.17(2) Uiso 0.417(6) 1 d G . P A 2
H35'_b H 0.7136 0.3498 0.8363 0.204 Uiso 0.417(6) 1 calc R . P A 2
C34'_b C 0.8232(19) 0.3961(14) 0.8892(13) 0.100(13) Uiso 0.417(6) 1 d G . P A 2
H34'_b H 0.8458 0.3590 0.8887 0.120 Uiso 0.417(6) 1 calc R . P A 2
C33'_b C 0.8687(14) 0.4558(18) 0.9210(12) 0.17(2) Uiso 0.417(6) 1 d G . P A 2
H33'_b H 0.9224 0.4595 0.9423 0.206 Uiso 0.417(6) 1 calc R . P A 2
C32'_b C 0.836(2) 0.5101(13) 0.9218(12) 0.150(19) Uiso 0.417(6) 1 d G . P A 2
H32'_b H 0.8669 0.5509 0.9436 0.180 Uiso 0.417(6) 1 calc R . P A 2
C31'_b C 0.757(2) 0.5046(13) 0.8907(13) 0.140(18) Uiso 0.417(6) 1 d G . P A 2
H31'_b H 0.7347 0.5417 0.8912 0.168 Uiso 0.417(6) 1 calc R . P A 2
S2 S 0.3730(3) 0.8165(3) 0.2864(2) 0.1235(19) Uani 1 1 d . . . . .
F6 F 0.4875(8) 0.8222(8) 0.2513(5) 0.215(6) Uani 1 1 d . . . . .
F5 F 0.5169(10) 0.8087(12) 0.3292(7) 0.302(9) Uani 1 1 d . . . . .
F4 F 0.5002(11) 0.9018(11) 0.3199(8) 0.287(8) Uani 1 1 d . . . . .
O23 O 0.3402(7) 0.8574(6) 0.2562(4) 0.117(4) Uani 1 1 d . . . . .
O22 O 0.3739(8) 0.8315(7) 0.3416(5) 0.139(5) Uani 1 1 d . . . . .
O24 O 0.3484(13) 0.7508(8) 0.2539(8) 0.240(8) Uani 1 1 d . . . . .
C137 C 0.4791(13) 0.8347(14) 0.3005(9) 0.201(7) Uani 1 1 d . . . . .
S1 S 0.2224(3) -0.0177(3) 0.5440(2) 0.0983(15) Uani 1 1 d . . . . .
F2 F 0.2162(9) 0.0604(7) 0.6280(5) 0.191(6) Uani 1 1 d . . . . .
F1 F 0.3256(9) 0.0289(8) 0.6424(5) 0.197(7) Uani 1 1 d . . . . .
F3 F 0.3004(9) 0.0971(8) 0.5979(6) 0.198(6) Uani 1 1 d . . . . .
O20 O 0.1626(7) 0.0080(5) 0.5132(4) 0.111(4) Uani 1 1 d . . . . .
O21 O 0.1991(6) -0.0721(6) 0.5593(4) 0.103(4) Uani 1 1 d . . . . .
O19 O 0.2854(7) -0.0241(7) 0.5229(5) 0.145(5) Uani 1 1 d . . . . .
C136 C 0.2729(13) 0.0431(11) 0.6096(9) 0.138(8) Uani 1 1 d . . . . .


_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
Pd1 P2 2.268(4) . ?
Pd1 P1 2.269(4) . ?
Pd1 N1 2.117(12) . ?
Pd1 N4 2.121(13) . ?
Pd2 P3 2.270(5) . ?
Pd2 P4 2.257(5) . ?
Pd2 N2 2.147(13) . ?
Pd2 N5 2.117(12) . ?
Pd3 P6_a 2.312(9) . ?
Pd3 P5_a 2.144(12) . ?
Pd3 P5'_b 2.507(13) . ?
Pd3 P6'_b 2.401(13) . ?
Pd3 N3 2.114(15) . ?
Pd3 N6 2.107(12) . ?
Cr1 O1 1.930(12) . ?
Cr1 O2 1.980(14) . ?
Cr1 O3 1.935(12) . ?
Cr1 O4 1.952(12) . ?
Cr1 O5 1.957(10) . ?
Cr1 O6 1.959(10) . ?
Cr2 O7 1.914(13) . ?
Cr2 O8 1.946(14) . ?
Cr2 O9 1.944(10) . ?
Cr2 O10 1.949(10) . ?
Cr2 O11 1.941(10) . ?
Cr2 O12 1.954(10) . ?
P2 C55 1.826(15) . ?
P2 C58 1.827(9) . ?
P2 C64 1.80(2) . ?
P3 C82 1.788(17) . ?
P3 C85 1.824(17) . ?
P3 C91 1.79(2) . ?
P4 C84 1.778(17) . ?
P4 C97 1.831(17) . ?
P4 C103 1.798(10) . ?
P1 C57 1.804(16) . ?
P1 C70 1.810(10) . ?
P1 C76 1.810(18) . ?
P6_a C111 1.81(2) . ?
P6_a C124_a 1.835(17) . ?
P6_a C130_a 1.824(18) . ?
P5_a C109_a 1.72(4) . ?
P5_a C112_a 1.81(2) . ?
P5_a C118_a 1.81(2) . ?
P5'_b C9'_b 1.80(4) . ?
P5'_b C12'_b 1.84(2) . ?
P5'_b C18'_b 1.79(2) . ?
P6'_b C111 1.44(2) . ?
P6'_b C24'_b 1.831(18) . ?
P6'_b C30'_b 1.67(3) . ?
O1 C6 1.30(2) . ?
O2 C8 1.23(2) . ?
O3 C15 1.253(18) . ?
O4 C17 1.23(2) . ?
O5 C24 1.279(17) . ?
O6 C26 1.277(18) . ?
O7 C33 1.20(2) . ?
O8 C35 1.25(2) . ?
O9 C42 1.279(15) . ?
O10 C44 1.265(17) . ?
O11 C51 1.262(16) . ?
O12 C53 1.247(17) . ?
N1 C1A 1.32(2) . ?
N1 C5 1.36(2) . ?
N2 C10 1.325(17) . ?
N2 C14 1.325(18) . ?
N3 C19 1.30(2) . ?
N3 C23 1.34(2) . ?
N4 C28 1.33(2) . ?
N4 C32 1.35(2) . ?
N5 C37 1.340(18) . ?
N5 C41 1.355(17) . ?
N6 C46 1.31(2) . ?
N6 C50 1.320(19) . ?
C1A H1A 0.9500 . ?
C1A C2 1.41(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.38(2) . ?
C3 C4 1.37(2) . ?
C3 C6 1.54(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.41(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.38(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.42(2) . ?
C8 C9 1.52(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.36(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.41(2) . ?
C12 C13 1.37(2) . ?
C12 C15 1.50(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.37(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.40(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.42(3) . ?
C17 C18 1.50(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.41(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.39(2) . ?
C21 C22 1.31(2) . ?
C21 C24 1.53(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.38(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.33(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.41(2) . ?
C26 C27 1.44(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.40(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.37(2) . ?
C30 C31 1.36(2) . ?
C30 C33 1.49(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.37(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.44(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.45(3) . ?
C35 C36 1.57(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.36(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.36(2) . ?
C39 C40 1.40(2) . ?
C39 C42 1.48(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.36(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(19) . ?
C43 H43 0.9500 . ?
C43 C44 1.41(2) . ?
C44 C45 1.507(19) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.40(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.35(2) . ?
C48 C49 1.35(2) . ?
C48 C51 1.51(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.35(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.37(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.43(2) . ?
C53 C54 1.50(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.546(19) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.54(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.40(2) . ?
C64 C69 1.40(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.36(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.40(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.40(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.36(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 H75 0.9500 . ?
C76 C77 1.37(2) . ?
C76 C81 1.44(2) . ?
C77 H77 0.9500 . ?
C77 C78 1.39(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.41(2) . ?
C79 H79 0.9500 . ?
C79 C80 1.33(2) . ?
C80 H80 0.9500 . ?
C80 C81 1.36(2) . ?
C81 H81 0.9500 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.56(2) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.51(2) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.37(2) . ?
C85 C90 1.44(2) . ?
C86 H86 0.9500 . ?
C86 C87 1.41(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.39(2) . ?
C88 H88 0.9500 . ?
C88 C89 1.36(2) . ?
C89 H89 0.9500 . ?
C89 C90 1.38(2) . ?
C90 H90 0.9500 . ?
C91 C92 1.36(2) . ?
C91 C96 1.37(3) . ?
C92 H92 0.9500 . ?
C92 C93 1.42(2) . ?
C93 H93 0.9500 . ?
C93 C94 1.37(3) . ?
C94 H94 0.9500 . ?
C94 C95 1.36(3) . ?
C95 H95 0.9500 . ?
C95 C96 1.41(3) . ?
C96 H96 0.9500 . ?
C97 C98 1.38(2) . ?
C97 C102 1.40(2) . ?
C98 H98 0.9500 . ?
C98 C99 1.40(2) . ?
C99 H99 0.9500 . ?
C99 C100 1.42(2) . ?
C100 H100 0.9500 . ?
C100 C101 1.34(2) . ?
C101 H101 0.9500 . ?
C101 C102 1.41(2) . ?
C102 H102 0.9500 . ?
C103 C108 1.3900 . ?
C103 C104 1.3900 . ?
C108 H108 0.9500 . ?
C108 C107 1.3900 . ?
C107 H107 0.9500 . ?
C107 C106 1.3900 . ?
C106 H106 0.9500 . ?
C106 C105 1.3900 . ?
C105 H105 0.9500 . ?
C105 C104 1.3900 . ?
C104 H104 0.9500 . ?
C110 H11A_a 0.9900 . ?
C110 H11B_a 0.9900 . ?
C110 H11C_b 0.9900 . ?
C110 H11D_b 0.9900 . ?
C110 C111 1.51(3) . ?
C110 C109_a 1.66(3) . ?
C110 C9'_b 1.67(3) . ?
C111 H11E_a 0.9900 . ?
C111 H11F_a 0.9900 . ?
C111 H11G_b 0.9900 . ?
C111 H11H_b 0.9900 . ?
C109_a H10A_a 0.9900 . ?
C109_a H10B_a 0.9900 . ?
C112_a C117_a 1.3900 . ?
C112_a C113_a 1.3900 . ?
C117_a H117_a 0.9500 . ?
C117_a C116_a 1.3900 . ?
C116_a H116_a 0.9500 . ?
C116_a C115_a 1.3900 . ?
C115_a H115_a 0.9500 . ?
C115_a C114_a 1.3900 . ?
C114_a H114_a 0.9500 . ?
C114_a C113_a 1.3900 . ?
C113_a H113_a 0.9500 . ?
C118_a C123_a 1.3900 . ?
C118_a C119_a 1.3900 . ?
C123_a H123_a 0.9500 . ?
C123_a C122_a 1.3900 . ?
C122_a H122_a 0.9500 . ?
C122_a C121_a 1.3900 . ?
C121_a H121_a 0.9500 . ?
C121_a C120_a 1.3900 . ?
C120_a H120_a 0.9500 . ?
C120_a C119_a 1.3900 . ?
C119_a H119_a 0.9500 . ?
C124_a C125_a 1.3900 . ?
C124_a C129_a 1.3900 . ?
C125_a H125_a 0.9500 . ?
C125_a C126_a 1.3900 . ?
C126_a H126_a 0.9500 . ?
C126_a C127_a 1.3900 . ?
C127_a H127_a 0.9500 . ?
C127_a C128_a 1.3900 . ?
C128_a H128_a 0.9500 . ?
C128_a C129_a 1.3900 . ?
C129_a H129_a 0.9500 . ?
C130_a C131_a 1.3900 . ?
C130_a C135_a 1.3900 . ?
C131_a H131_a 0.9500 . ?
C131_a C132_a 1.3900 . ?
C132_a H132_a 0.9500 . ?
C132_a C133_a 1.3900 . ?
C133_a H133_a 0.9500 . ?
C133_a C134_a 1.3900 . ?
C134_a H134_a 0.9500 . ?
C134_a C135_a 1.3900 . ?
C135_a H135_a 0.9500 . ?
C9'_b H9'A_b 0.9900 . ?
C9'_b H9'B_b 0.9900 . ?
C12'_b C17'_b 1.3900 . ?
C12'_b C13'_b 1.3900 . ?
C17'_b H17'_b 0.9500 . ?
C17'_b C16'_b 1.3900 . ?
C16'_b H16'_b 0.9500 . ?
C16'_b C15'_b 1.3900 . ?
C15'_b H15'_b 0.9500 . ?
C15'_b C14'_b 1.3900 . ?
C14'_b H14'_b 0.9500 . ?
C14'_b C13'_b 1.3900 . ?
C13'_b H13'_b 0.9500 . ?
C18'_b C19'_b 1.3900 . ?
C18'_b C23'_b 1.3900 . ?
C19'_b H19'_b 0.9500 . ?
C19'_b C20'_b 1.3900 . ?
C20'_b H20'_b 0.9500 . ?
C20'_b C21'_b 1.3900 . ?
C21'_b H21'_b 0.9500 . ?
C21'_b C22'_b 1.3900 . ?
C22'_b H22'_b 0.9500 . ?
C22'_b C23'_b 1.3900 . ?
C23'_b H23'_b 0.9500 . ?
C24'_b C25'_b 1.3900 . ?
C24'_b C29'_b 1.3900 . ?
C25'_b H25'_b 0.9500 . ?
C25'_b C26'_b 1.3900 . ?
C26'_b H26'_b 0.9500 . ?
C26'_b C27'_b 1.3900 . ?
C27'_b H27'_b 0.9500 . ?
C27'_b C28'_b 1.3900 . ?
C28'_b H28'_b 0.9500 . ?
C28'_b C29'_b 1.3900 . ?
C29'_b H29'_b 0.9500 . ?
C30'_b C35'_b 1.3900 . ?
C30'_b C31'_b 1.3900 . ?
C35'_b H35'_b 0.9500 . ?
C35'_b C34'_b 1.3900 . ?
C34'_b H34'_b 0.9500 . ?
C34'_b C33'_b 1.3900 . ?
C33'_b H33'_b 0.9500 . ?
C33'_b C32'_b 1.3900 . ?
C32'_b H32'_b 0.9500 . ?
C32'_b C31'_b 1.3900 . ?
C31'_b H31'_b 0.9500 . ?
S2 O23 1.410(10) . ?
S2 O22 1.449(10) . ?
S2 O24 1.436(15) . ?
S2 C137 1.85(2) . ?
F6 C137 1.36(2) . ?
F5 C137 1.17(2) . ?
F4 C137 1.41(2) . ?
S1 O20 1.406(10) . ?
S1 O21 1.432(10) . ?
S1 O19 1.461(12) . ?
S1 C136 1.83(2) . ?
F2 C136 1.349(19) . ?
F1 C136 1.21(2) . ?
F3 C136 1.39(2) . ?

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
P2 Pd1 P1 90.71(15) . . ?
N1 Pd1 P2 92.7(3) . . ?
N1 Pd1 P1 173.9(4) . . ?
N1 Pd1 N4 84.5(4) . . ?
N4 Pd1 P2 177.0(4) . . ?
N4 Pd1 P1 92.0(3) . . ?
P4 Pd2 P3 89.00(19) . . ?
N2 Pd2 P3 178.6(3) . . ?
N2 Pd2 P4 92.4(3) . . ?
N5 Pd2 P3 93.5(3) . . ?
N5 Pd2 P4 177.4(4) . . ?
N5 Pd2 N2 85.1(5) . . ?
P5_a Pd3 P6_a 90.8(4) . . ?
P6'_b Pd3 P5'_b 81.3(4) . . ?
N3 Pd3 P6_a 89.8(4) . . ?
N3 Pd3 P5_a 166.8(6) . . ?
N3 Pd3 P5'_b 170.4(6) . . ?
N3 Pd3 P6'_b 100.0(4) . . ?
N6 Pd3 P6_a 165.5(6) . . ?
N6 Pd3 P5_a 91.6(5) . . ?
N6 Pd3 P5'_b 91.7(4) . . ?
N6 Pd3 P6'_b 165.2(6) . . ?
N6 Pd3 N3 84.7(5) . . ?
O1 Cr1 O2 91.1(6) . . ?
O1 Cr1 O3 88.2(5) . . ?
O1 Cr1 O4 89.3(5) . . ?
O1 Cr1 O5 90.8(5) . . ?
O1 Cr1 O6 176.8(6) . . ?
O3 Cr1 O2 178.7(6) . . ?
O3 Cr1 O4 91.0(5) . . ?
O3 Cr1 O5 89.0(5) . . ?
O3 Cr1 O6 88.6(5) . . ?
O4 Cr1 O2 90.1(6) . . ?
O4 Cr1 O5 179.8(5) . . ?
O4 Cr1 O6 90.3(5) . . ?
O5 Cr1 O2 89.9(5) . . ?
O5 Cr1 O6 89.5(4) . . ?
O6 Cr1 O2 92.1(5) . . ?
O7 Cr2 O8 92.4(6) . . ?
O7 Cr2 O9 90.0(5) . . ?
O7 Cr2 O10 87.0(5) . . ?
O7 Cr2 O11 89.3(5) . . ?
O7 Cr2 O12 178.7(5) . . ?
O8 Cr2 O10 87.7(5) . . ?
O8 Cr2 O12 88.5(5) . . ?
O9 Cr2 O8 176.6(5) . . ?
O9 Cr2 O10 90.0(4) . . ?
O9 Cr2 O12 89.2(4) . . ?
O10 Cr2 O12 94.0(4) . . ?
O11 Cr2 O8 92.3(5) . . ?
O11 Cr2 O9 90.2(4) . . ?
O11 Cr2 O10 176.3(5) . . ?
O11 Cr2 O12 89.8(4) . . ?
C55 P2 Pd1 115.6(6) . . ?
C55 P2 C58 103.5(7) . . ?
C58 P2 Pd1 111.0(4) . . ?
C64 P2 Pd1 112.7(10) . . ?
C64 P2 C55 106.4(12) . . ?
C64 P2 C58 106.9(7) . . ?
C82 P3 Pd2 114.1(6) . . ?
C82 P3 C85 102.3(8) . . ?
C82 P3 C91 109.5(10) . . ?
C85 P3 Pd2 111.7(7) . . ?
C91 P3 Pd2 112.0(7) . . ?
C91 P3 C85 106.7(8) . . ?
C84 P4 Pd2 114.9(6) . . ?
C84 P4 C97 103.4(8) . . ?
C84 P4 C103 109.4(9) . . ?
C97 P4 Pd2 109.9(7) . . ?
C103 P4 Pd2 112.4(5) . . ?
C103 P4 C97 106.1(7) . . ?
C57 P1 Pd1 114.3(5) . . ?
C57 P1 C70 104.7(8) . . ?
C57 P1 C76 106.0(8) . . ?
C70 P1 Pd1 110.0(4) . . ?
C76 P1 Pd1 114.5(6) . . ?
C76 P1 C70 106.7(7) . . ?
C111 P6_a Pd3 111.6(9) . . ?
C111 P6_a C124_a 111.7(12) . . ?
C111 P6_a C130_a 95.2(12) . . ?
C124_a P6_a Pd3 113.9(9) . . ?
C130_a P6_a Pd3 118.4(9) . . ?
C130_a P6_a C124_a 104.5(12) . . ?
C109_a P5_a Pd3 112.1(16) . . ?
C109_a P5_a C112_a 99.3(13) . . ?
C109_a P5_a C118_a 108.1(18) . . ?
C112_a P5_a Pd3 108.9(9) . . ?
C112_a P5_a C118_a 109.0(13) . . ?
C118_a P5_a Pd3 117.9(11) . . ?
C9'_b P5'_b Pd3 112.7(13) . . ?
C9'_b P5'_b C12'_b 100.8(14) . . ?
C12'_b P5'_b Pd3 107.7(9) . . ?
C18'_b P5'_b Pd3 119.3(11) . . ?
C18'_b P5'_b C9'_b 108.1(16) . . ?
C18'_b P5'_b C12'_b 106.4(13) . . ?
C111 P6'_b Pd3 123.6(12) . . ?
C111 P6'_b C24'_b 105.8(16) . . ?
C111 P6'_b C30'_b 98.1(17) . . ?
C24'_b P6'_b Pd3 100.2(12) . . ?
C30'_b P6'_b Pd3 117.9(14) . . ?
C30'_b P6'_b C24'_b 110.7(16) . . ?
C6 O1 Cr1 126.1(12) . . ?
C8 O2 Cr1 126.9(13) . . ?
C15 O3 Cr1 125.6(11) . . ?
C17 O4 Cr1 129.2(13) . . ?
C24 O5 Cr1 125.8(11) . . ?
C26 O6 Cr1 126.9(10) . . ?
C33 O7 Cr2 128.7(12) . . ?
C35 O8 Cr2 123.7(13) . . ?
C42 O9 Cr2 125.7(10) . . ?
C44 O10 Cr2 125.8(9) . . ?
C51 O11 Cr2 126.5(11) . . ?
C53 O12 Cr2 128.3(10) . . ?
C1A N1 Pd1 117.4(12) . . ?
C1A N1 C5 121.3(16) . . ?
C5 N1 Pd1 121.1(13) . . ?
C10 N2 Pd2 120.6(10) . . ?
C14 N2 Pd2 118.8(11) . . ?
C14 N2 C10 120.7(15) . . ?
C19 N3 Pd3 119.0(15) . . ?
C19 N3 C23 118.1(19) . . ?
C23 N3 Pd3 122.7(15) . . ?
C28 N4 Pd1 121.5(14) . . ?
C28 N4 C32 120.7(17) . . ?
C32 N4 Pd1 117.8(13) . . ?
C37 N5 Pd2 121.1(11) . . ?
C37 N5 C41 116.1(14) . . ?
C41 N5 Pd2 122.3(10) . . ?
C46 N6 Pd3 116.3(14) . . ?
C46 N6 C50 117.4(16) . . ?
C50 N6 Pd3 126.3(13) . . ?
N1 C1A H1A 119.2 . . ?
N1 C1A C2 121.5(18) . . ?
C2 C1A H1A 119.2 . . ?
C1A C2 H2 121.3 . . ?
C3 C2 C1A 117.4(18) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 C6 116.8(19) . . ?
C4 C3 C2 121.1(18) . . ?
C4 C3 C6 121.8(18) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.5(19) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 119.9(19) . . ?
N1 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
O1 C6 C3 113.1(17) . . ?
O1 C6 C7 127.4(17) . . ?
C7 C6 C3 119.5(19) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 122(2) . . ?
C8 C7 H7 119.2 . . ?
O2 C8 C7 127(2) . . ?
O2 C8 C9 117.6(18) . . ?
C7 C8 C9 116(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10 119.5 . . ?
N2 C10 C11 120.9(15) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.5(16) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C15 118.1(16) . . ?
C13 C12 C11 117.6(17) . . ?
C13 C12 C15 124.1(16) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(16) . . ?
C14 C13 H13 120.4 . . ?
N2 C14 C13 121.8(16) . . ?
N2 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
O3 C15 C12 114.7(15) . . ?
O3 C15 C16 126.8(18) . . ?
C16 C15 C12 118.3(18) . . ?
C15 C16 H16 118.4 . . ?
C15 C16 C17 123.3(19) . . ?
C17 C16 H16 118.4 . . ?
O4 C17 C16 123.1(19) . . ?
O4 C17 C18 120(2) . . ?
C16 C17 C18 117(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19 118.2 . . ?
N3 C19 C20 124(2) . . ?
C20 C19 H19 118.2 . . ?
C19 C20 H20 122.0 . . ?
C21 C20 C19 116.0(19) . . ?
C21 C20 H20 122.0 . . ?
C20 C21 C24 120.0(18) . . ?
C22 C21 C20 121(2) . . ?
C22 C21 C24 119.2(19) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 120(2) . . ?
C23 C22 H22 120.2 . . ?
N3 C23 C22 122(2) . . ?
N3 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
O5 C24 C21 113.1(16) . . ?
O5 C24 C25 124.2(17) . . ?
C25 C24 C21 122.5(17) . . ?
C24 C25 H25 115.8 . . ?
C24 C25 C26 128.4(17) . . ?
C26 C25 H25 115.8 . . ?
O6 C26 C25 120.1(17) . . ?
O6 C26 C27 115.9(16) . . ?
C25 C26 C27 123.5(17) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28 119.6 . . ?
N4 C28 C29 121(2) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119(2) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C33 127.4(19) . . ?
C31 C30 C29 117.9(19) . . ?
C31 C30 C33 114.4(19) . . ?
C30 C31 H31 118.8 . . ?
C30 C31 C32 122(2) . . ?
C32 C31 H31 118.8 . . ?
N4 C32 C31 118.8(19) . . ?
N4 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
O7 C33 C30 120.4(19) . . ?
O7 C33 C34 125.6(18) . . ?
C34 C33 C30 114(2) . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(19) . . ?
C35 C34 H34 120.2 . . ?
O8 C35 C34 128(2) . . ?
O8 C35 C36 115.7(19) . . ?
C34 C35 C36 116(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 H37 118.4 . . ?
N5 C37 C38 123.3(16) . . ?
C38 C37 H37 118.4 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.0(16) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C40 116.6(17) . . ?
C38 C39 C42 124.3(15) . . ?
C40 C39 C42 119.0(15) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.9(16) . . ?
C41 C40 H40 120.1 . . ?
N5 C41 C40 123.1(15) . . ?
N5 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
O9 C42 C39 114.4(14) . . ?
O9 C42 C43 124.7(15) . . ?
C43 C42 C39 120.8(15) . . ?
C42 C43 H43 117.8 . . ?
C42 C43 C44 124.4(14) . . ?
C44 C43 H43 117.8 . . ?
O10 C44 C43 122.9(14) . . ?
O10 C44 C45 117.0(14) . . ?
C43 C44 C45 119.9(15) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N6 C46 H46 118.3 . . ?
N6 C46 C47 123(2) . . ?
C47 C46 H46 118.3 . . ?
C46 C47 H47 121.4 . . ?
C48 C47 C46 117.2(19) . . ?
C48 C47 H47 121.4 . . ?
C47 C48 C51 117.4(17) . . ?
C49 C48 C47 119.1(17) . . ?
C49 C48 C51 123.5(17) . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.5(17) . . ?
C50 C49 H49 119.8 . . ?
N6 C50 C49 122.2(17) . . ?
N6 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
O11 C51 C48 115.1(15) . . ?
O11 C51 C52 125.3(15) . . ?
C52 C51 C48 119.6(15) . . ?
C51 C52 H52 117.9 . . ?
C51 C52 C53 124.2(15) . . ?
C53 C52 H52 117.9 . . ?
O12 C53 C52 122.7(15) . . ?
O12 C53 C54 117.6(14) . . ?
C52 C53 C54 119.7(15) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
P2 C55 H55A 108.8 . . ?
P2 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 P2 113.8(11) . . ?
C56 C55 H55A 108.8 . . ?
C56 C55 H55B 108.8 . . ?
C55 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
H56A C56 H56B 107.9 . . ?
C57 C56 C55 112.4(13) . . ?
C57 C56 H56A 109.1 . . ?
C57 C56 H56B 109.1 . . ?
P1 C57 H57A 108.6 . . ?
P1 C57 H57B 108.6 . . ?
C56 C57 P1 114.6(11) . . ?
C56 C57 H57A 108.6 . . ?
C56 C57 H57B 108.6 . . ?
H57A C57 H57B 107.6 . . ?
C59 C58 P2 121.2(8) . . ?
C59 C58 C63 120.0 . . ?
C63 C58 P2 118.7(8) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C58 C63 H63 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 P2 116(3) . . ?
C65 C64 C69 122(2) . . ?
C69 C64 P2 121(3) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 120(3) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 119.5 . . ?
C65 C66 C67 121(3) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 121.8 . . ?
C68 C67 C66 116(3) . . ?
C68 C67 H67 121.8 . . ?
C67 C68 H68 117.2 . . ?
C69 C68 C67 126(3) . . ?
C69 C68 H68 117.2 . . ?
C64 C69 H69 122.5 . . ?
C68 C69 C64 115(3) . . ?
C68 C69 H69 122.5 . . ?
C71 C70 P1 120.7(9) . . ?
C71 C70 C75 120.0 . . ?
C75 C70 P1 119.3(9) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C70 C75 H75 120.0 . . ?
C74 C75 C70 120.0 . . ?
C74 C75 H75 120.0 . . ?
C77 C76 P1 122.0(14) . . ?
C77 C76 C81 116.7(18) . . ?
C81 C76 P1 121.2(14) . . ?
C76 C77 H77 119.3 . . ?
C76 C77 C78 121.3(18) . . ?
C78 C77 H77 119.3 . . ?
C77 C78 H78 120.4 . . ?
C77 C78 C79 119.3(19) . . ?
C79 C78 H78 120.4 . . ?
C78 C79 H79 119.8 . . ?
C80 C79 C78 120(2) . . ?
C80 C79 H79 119.8 . . ?
C79 C80 H80 119.8 . . ?
C79 C80 C81 120(2) . . ?
C81 C80 H80 119.8 . . ?
C76 C81 H81 119.1 . . ?
C80 C81 C76 121.8(18) . . ?
C80 C81 H81 119.1 . . ?
P3 C82 H82A 108.6 . . ?
P3 C82 H82B 108.6 . . ?
H82A C82 H82B 107.6 . . ?
C83 C82 P3 114.5(12) . . ?
C83 C82 H82A 108.6 . . ?
C83 C82 H82B 108.6 . . ?
C82 C83 H83A 108.7 . . ?
C82 C83 H83B 108.7 . . ?
H83A C83 H83B 107.6 . . ?
C84 C83 C82 114.1(16) . . ?
C84 C83 H83A 108.7 . . ?
C84 C83 H83B 108.7 . . ?
P4 C84 H84A 108.6 . . ?
P4 C84 H84B 108.6 . . ?
C83 C84 P4 114.7(12) . . ?
C83 C84 H84A 108.6 . . ?
C83 C84 H84B 108.6 . . ?
H84A C84 H84B 107.6 . . ?
C86 C85 P3 120.7(13) . . ?
C86 C85 C90 118.3(15) . . ?
C90 C85 P3 120.9(13) . . ?
C85 C86 H86 119.0 . . ?
C85 C86 C87 122.1(16) . . ?
C87 C86 H86 119.0 . . ?
C86 C87 H87 121.0 . . ?
C88 C87 C86 117.9(16) . . ?
C88 C87 H87 121.0 . . ?
C87 C88 H88 119.3 . . ?
C89 C88 C87 121.4(16) . . ?
C89 C88 H88 119.3 . . ?
C88 C89 H89 119.4 . . ?
C88 C89 C90 121.2(16) . . ?
C90 C89 H89 119.4 . . ?
C85 C90 H90 120.5 . . ?
C89 C90 C85 118.9(16) . . ?
C89 C90 H90 120.5 . . ?
C92 C91 P3 120.7(19) . . ?
C92 C91 C96 119(2) . . ?
C96 C91 P3 119.8(18) . . ?
C91 C92 H92 119.6 . . ?
C91 C92 C93 121(2) . . ?
C93 C92 H92 119.6 . . ?
C92 C93 H93 120.2 . . ?
C94 C93 C92 120(2) . . ?
C94 C93 H93 120.2 . . ?
C93 C94 H94 120.2 . . ?
C95 C94 C93 120(2) . . ?
C95 C94 H94 120.2 . . ?
C94 C95 H95 119.4 . . ?
C94 C95 C96 121(3) . . ?
C96 C95 H95 119.4 . . ?
C91 C96 C95 119(2) . . ?
C91 C96 H96 120.3 . . ?
C95 C96 H96 120.3 . . ?
C98 C97 P4 120.0(13) . . ?
C98 C97 C102 119.8(16) . . ?
C102 C97 P4 120.2(13) . . ?
C97 C98 H98 121.0 . . ?
C97 C98 C99 118.0(17) . . ?
C99 C98 H98 121.0 . . ?
C98 C99 H99 118.9 . . ?
C98 C99 C100 122.2(17) . . ?
C100 C99 H99 118.9 . . ?
C99 C100 H100 120.4 . . ?
C101 C100 C99 119.1(19) . . ?
C101 C100 H100 120.4 . . ?
C100 C101 H101 120.2 . . ?
C100 C101 C102 119.7(18) . . ?
C102 C101 H101 120.2 . . ?
C97 C102 C101 121.2(17) . . ?
C97 C102 H102 119.4 . . ?
C101 C102 H102 119.4 . . ?
C108 C103 P4 121.6(9) . . ?
C108 C103 C104 120.0 . . ?
C104 C103 P4 118.4(9) . . ?
C103 C108 H108 120.0 . . ?
C103 C108 C107 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C107 H107 120.0 . . ?
C106 C107 C108 120.0 . . ?
C106 C107 H107 120.0 . . ?
C107 C106 H106 120.0 . . ?
C107 C106 C105 120.0 . . ?
C105 C106 H106 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
H11A_a C110 H11B_a 108.0 . . ?
H11C_b C110 H11D_b 106.3 . . ?
C111 C110 H11A_a 109.3 . . ?
C111 C110 H11B_a 109.3 . . ?
C111 C110 H11C_b 106.0 . . ?
C111 C110 H11D_b 106.0 . . ?
C111 C110 C109_a 111(2) . . ?
C111 C110 C9'_b 125(2) . . ?
C109_a C110 H11A_a 109.3 . . ?
C109_a C110 H11B_a 109.3 . . ?
C9'_b C110 H11C_b 106.0 . . ?
C9'_b C110 H11D_b 106.0 . . ?
P6_a C111 H11E_a 105.1 . . ?
P6_a C111 H11F_a 105.1 . . ?
P6'_b C111 C110 122.8(19) . . ?
P6'_b C111 H11G_b 106.6 . . ?
P6'_b C111 H11H_b 106.6 . . ?
C110 C111 P6_a 128.8(17) . . ?
C110 C111 H11E_a 105.1 . . ?
C110 C111 H11F_a 105.1 . . ?
C110 C111 H11G_b 106.6 . . ?
C110 C111 H11H_b 106.6 . . ?
H11E_a C111 H11F_a 105.9 . . ?
H11G_b C111 H11H_b 106.6 . . ?
P5_a C109_a H10A_a 108.2 . . ?
P5_a C109_a H10B_a 108.2 . . ?
C110 C109_a P5_a 116(2) . . ?
C110 C109_a H10A_a 108.2 . . ?
C110 C109_a H10B_a 108.2 . . ?
H10A_a C109_a H10B_a 107.3 . . ?
C117_a C112_a P5_a 124.5(14) . . ?
C117_a C112_a C113_a 120.0 . . ?
C113_a C112_a P5_a 115.3(14) . . ?
C112_a C117_a H117_a 120.0 . . ?
C116_a C117_a C112_a 120.0 . . ?
C116_a C117_a H117_a 120.0 . . ?
C117_a C116_a H116_a 120.0 . . ?
C115_a C116_a C117_a 120.0 . . ?
C115_a C116_a H116_a 120.0 . . ?
C116_a C115_a H115_a 120.0 . . ?
C116_a C115_a C114_a 120.0 . . ?
C114_a C115_a H115_a 120.0 . . ?
C115_a C114_a H114_a 120.0 . . ?
C113_a C114_a C115_a 120.0 . . ?
C113_a C114_a H114_a 120.0 . . ?
C112_a C113_a H113_a 120.0 . . ?
C114_a C113_a C112_a 120.0 . . ?
C114_a C113_a H113_a 120.0 . . ?
C123_a C118_a P5_a 118.6(19) . . ?
C123_a C118_a C119_a 120.0 . . ?
C119_a C118_a P5_a 120.7(19) . . ?
C118_a C123_a H123_a 120.0 . . ?
C122_a C123_a C118_a 120.0 . . ?
C122_a C123_a H123_a 120.0 . . ?
C123_a C122_a H122_a 120.0 . . ?
C121_a C122_a C123_a 120.0 . . ?
C121_a C122_a H122_a 120.0 . . ?
C122_a C121_a H121_a 120.0 . . ?
C122_a C121_a C120_a 120.0 . . ?
C120_a C121_a H121_a 120.0 . . ?
C121_a C120_a H120_a 120.0 . . ?
C119_a C120_a C121_a 120.0 . . ?
C119_a C120_a H120_a 120.0 . . ?
C118_a C119_a H119_a 120.0 . . ?
C120_a C119_a C118_a 120.0 . . ?
C120_a C119_a H119_a 120.0 . . ?
C125_a C124_a P6_a 118.1(16) . . ?
C125_a C124_a C129_a 120.0 . . ?
C129_a C124_a P6_a 121.6(16) . . ?
C124_a C125_a H125_a 120.0 . . ?
C126_a C125_a C124_a 120.0 . . ?
C126_a C125_a H125_a 120.0 . . ?
C125_a C126_a H126_a 120.0 . . ?
C127_a C126_a C125_a 120.0 . . ?
C127_a C126_a H126_a 120.0 . . ?
C126_a C127_a H127_a 120.0 . . ?
C126_a C127_a C128_a 120.0 . . ?
C128_a C127_a H127_a 120.0 . . ?
C127_a C128_a H128_a 120.0 . . ?
C129_a C128_a C127_a 120.0 . . ?
C129_a C128_a H128_a 120.0 . . ?
C124_a C129_a H129_a 120.0 . . ?
C128_a C129_a C124_a 120.0 . . ?
C128_a C129_a H129_a 120.0 . . ?
C131_a C130_a P6_a 122.2(15) . . ?
C131_a C130_a C135_a 120.0 . . ?
C135_a C130_a P6_a 117.5(15) . . ?
C130_a C131_a H131_a 120.0 . . ?
C130_a C131_a C132_a 120.0 . . ?
C132_a C131_a H131_a 120.0 . . ?
C131_a C132_a H132_a 120.0 . . ?
C131_a C132_a C133_a 120.0 . . ?
C133_a C132_a H132_a 120.0 . . ?
C132_a C133_a H133_a 120.0 . . ?
C134_a C133_a C132_a 120.0 . . ?
C134_a C133_a H133_a 120.0 . . ?
C133_a C134_a H134_a 120.0 . . ?
C133_a C134_a C135_a 120.0 . . ?
C135_a C134_a H134_a 120.0 . . ?
C130_a C135_a H135_a 120.0 . . ?
C134_a C135_a C130_a 120.0 . . ?
C134_a C135_a H135_a 120.0 . . ?
P5'_b C9'_b H9'A_b 110.2 . . ?
P5'_b C9'_b H9'B_b 110.2 . . ?
C110 C9'_b P5'_b 107.5(19) . . ?
C110 C9'_b H9'A_b 110.2 . . ?
C110 C9'_b H9'B_b 110.2 . . ?
H9'A_b C9'_b H9'B_b 108.5 . . ?
C17'_b C12'_b P5'_b 115.4(15) . . ?
C17'_b C12'_b C13'_b 120.0 . . ?
C13'_b C12'_b P5'_b 124.5(15) . . ?
C12'_b C17'_b H17'_b 120.0 . . ?
C16'_b C17'_b C12'_b 120.0 . . ?
C16'_b C17'_b H17'_b 120.0 . . ?
C17'_b C16'_b H16'_b 120.0 . . ?
C15'_b C16'_b C17'_b 120.0 . . ?
C15'_b C16'_b H16'_b 120.0 . . ?
C16'_b C15'_b H15'_b 120.0 . . ?
C16'_b C15'_b C14'_b 120.0 . . ?
C14'_b C15'_b H15'_b 120.0 . . ?
C15'_b C14'_b H14'_b 120.0 . . ?
C15'_b C14'_b C13'_b 120.0 . . ?
C13'_b C14'_b H14'_b 120.0 . . ?
C12'_b C13'_b H13'_b 120.0 . . ?
C14'_b C13'_b C12'_b 120.0 . . ?
C14'_b C13'_b H13'_b 120.0 . . ?
C19'_b C18'_b P5'_b 121.1(16) . . ?
C19'_b C18'_b C23'_b 120.0 . . ?
C23'_b C18'_b P5'_b 118.9(16) . . ?
C18'_b C19'_b H19'_b 120.0 . . ?
C18'_b C19'_b C20'_b 120.0 . . ?
C20'_b C19'_b H19'_b 120.0 . . ?
C19'_b C20'_b H20'_b 120.0 . . ?
C21'_b C20'_b C19'_b 120.0 . . ?
C21'_b C20'_b H20'_b 120.0 . . ?
C20'_b C21'_b H21'_b 120.0 . . ?
C20'_b C21'_b C22'_b 120.0 . . ?
C22'_b C21'_b H21'_b 120.0 . . ?
C21'_b C22'_b H22'_b 120.0 . . ?
C21'_b C22'_b C23'_b 120.0 . . ?
C23'_b C22'_b H22'_b 120.0 . . ?
C18'_b C23'_b H23'_b 120.0 . . ?
C22'_b C23'_b C18'_b 120.0 . . ?
C22'_b C23'_b H23'_b 120.0 . . ?
C25'_b C24'_b P6'_b 122.0(18) . . ?
C25'_b C24'_b C29'_b 120.0 . . ?
C29'_b C24'_b P6'_b 117.4(18) . . ?
C24'_b C25'_b H25'_b 120.0 . . ?
C26'_b C25'_b C24'_b 120.0 . . ?
C26'_b C25'_b H25'_b 120.0 . . ?
C25'_b C26'_b H26'_b 120.0 . . ?
C25'_b C26'_b C27'_b 120.0 . . ?
C27'_b C26'_b H26'_b 120.0 . . ?
C26'_b C27'_b H27'_b 120.0 . . ?
C28'_b C27'_b C26'_b 120.0 . . ?
C28'_b C27'_b H27'_b 120.0 . . ?
C27'_b C28'_b H28'_b 120.0 . . ?
C27'_b C28'_b C29'_b 120.0 . . ?
C29'_b C28'_b H28'_b 120.0 . . ?
C24'_b C29'_b H29'_b 120.0 . . ?
C28'_b C29'_b C24'_b 120.0 . . ?
C28'_b C29'_b H29'_b 120.0 . . ?
C35'_b C30'_b P6'_b 119(2) . . ?
C35'_b C30'_b C31'_b 120.0 . . ?
C31'_b C30'_b P6'_b 121(2) . . ?
C30'_b C35'_b H35'_b 120.0 . . ?
C30'_b C35'_b C34'_b 120.0 . . ?
C34'_b C35'_b H35'_b 120.0 . . ?
C35'_b C34'_b H34'_b 120.0 . . ?
C35'_b C34'_b C33'_b 120.0 . . ?
C33'_b C34'_b H34'_b 120.0 . . ?
C34'_b C33'_b H33'_b 120.0 . . ?
C32'_b C33'_b C34'_b 120.0 . . ?
C32'_b C33'_b H33'_b 120.0 . . ?
C33'_b C32'_b H32'_b 120.0 . . ?
C33'_b C32'_b C31'_b 120.0 . . ?
C31'_b C32'_b H32'_b 120.0 . . ?
C30'_b C31'_b H31'_b 120.0 . . ?
C32'_b C31'_b C30'_b 120.0 . . ?
C32'_b C31'_b H31'_b 120.0 . . ?
O23 S2 O22 115.6(7) . . ?
O23 S2 O24 111.5(10) . . ?
O23 S2 C137 105.1(10) . . ?
O22 S2 C137 100.2(9) . . ?
O24 S2 O22 117.6(10) . . ?
O24 S2 C137 104.5(11) . . ?
F6 C137 S2 106.8(15) . . ?
F6 C137 F4 102(2) . . ?
F5 C137 S2 115(2) . . ?
F5 C137 F6 113(2) . . ?
F5 C137 F4 114(2) . . ?
F4 C137 S2 105.1(17) . . ?
O20 S1 O21 117.4(7) . . ?
O20 S1 O19 112.8(7) . . ?
O20 S1 C136 106.6(10) . . ?
O21 S1 O19 113.5(7) . . ?
O21 S1 C136 102.9(9) . . ?
O19 S1 C136 101.4(9) . . ?
F2 C136 S1 105.6(14) . . ?
F2 C136 F3 103.8(19) . . ?
F1 C136 S1 116.3(17) . . ?
F1 C136 F2 114(2) . . ?
F1 C136 F3 110(2) . . ?
F3 C136 S1 106.1(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P2 C55 C56 -58.4(14) . . . . ?
Pd1 P2 C58 C59 -80.6(8) . . . . ?
Pd1 P2 C58 C63 97.4(7) . . . . ?
Pd1 P2 C64 C65 -31.0(14) . . . . ?
Pd1 P2 C64 C69 152.0(15) . . . . ?
Pd1 P1 C57 C56 62.1(13) . . . . ?
Pd1 P1 C70 C71 87.7(7) . . . . ?
Pd1 P1 C70 C75 -89.5(6) . . . . ?
Pd1 P1 C76 C77 13.2(15) . . . . ?
Pd1 P1 C76 C81 -170.2(11) . . . . ?
Pd1 N1 C1A C2 -178.7(11) . . . . ?
Pd1 N1 C5 C4 175.0(12) . . . . ?
Pd1 N4 C28 C29 177.6(11) . . . . ?
Pd1 N4 C32 C31 -177.5(10) . . . . ?
Pd2 P3 C82 C83 -61.1(15) . . . . ?
Pd2 P3 C85 C86 -66.9(17) . . . . ?
Pd2 P3 C85 C90 109.6(16) . . . . ?
Pd2 P3 C91 C92 -27.7(16) . . . . ?
Pd2 P3 C91 C96 156.1(14) . . . . ?
Pd2 P4 C84 C83 62.2(15) . . . . ?
Pd2 P4 C97 C98 -96.2(16) . . . . ?
Pd2 P4 C97 C102 81.9(17) . . . . ?
Pd2 P4 C103 C108 -144.8(6) . . . . ?
Pd2 P4 C103 C104 34.6(8) . . . . ?
Pd2 N2 C10 C11 -179.3(11) . . . . ?
Pd2 N2 C14 C13 -177.4(13) . . . . ?
Pd2 N5 C37 C38 176.0(15) . . . . ?
Pd2 N5 C41 C40 -173.5(12) . . . . ?
Pd3 P6_a C111 C110 41(3) . . . . ?
Pd3 P6_a C124_a C125_a 51.9(14) . . . . ?
Pd3 P6_a C124_a C129_a -121.9(13) . . . . ?
Pd3 P6_a C130_a C131_a -148.0(9) . . . . ?
Pd3 P6_a C130_a C135_a 38.0(13) . . . . ?
Pd3 P5_a C109_a C110 -74(3) . . . . ?
Pd3 P5_a C112_a C117_a -74.5(12) . . . . ?
Pd3 P5_a C112_a C113_a 99.6(12) . . . . ?
Pd3 P5_a C118_a C123_a 145.2(11) . . . . ?
Pd3 P5_a C118_a C119_a -44.4(17) . . . . ?
Pd3 P5'_b C9'_b C110 62(2) . . . . ?
Pd3 P5'_b C12'_b C17'_b -91.9(13) . . . . ?
Pd3 P5'_b C12'_b C13'_b 84.0(14) . . . . ?
Pd3 P5'_b C18'_b C19'_b 30.4(18) . . . . ?
Pd3 P5'_b C18'_b C23'_b -149.7(11) . . . . ?
Pd3 P6'_b C111 C110 -49(3) . . . . ?
Pd3 P6'_b C24'_b C25'_b 112.7(15) . . . . ?
Pd3 P6'_b C24'_b C29'_b -76.4(15) . . . . ?
Pd3 P6'_b C30'_b C35'_b 174.1(12) . . . . ?
Pd3 P6'_b C30'_b C31'_b -8(2) . . . . ?
Pd3 N3 C19 C20 -176.3(13) . . . . ?
Pd3 N3 C23 C22 175.1(12) . . . . ?
Pd3 N6 C46 C47 175.5(17) . . . . ?
Pd3 N6 C50 C49 -175.1(10) . . . . ?
Cr1 O1 C6 C3 -178.9(9) . . . . ?
Cr1 O1 C6 C7 -1(3) . . . . ?
Cr1 O2 C8 C7 -1(3) . . . . ?
Cr1 O2 C8 C9 -178.7(11) . . . . ?
Cr1 O3 C15 C12 176.6(9) . . . . ?
Cr1 O3 C15 C16 -8(2) . . . . ?
Cr1 O4 C17 C16 8(3) . . . . ?
Cr1 O4 C17 C18 -176.9(11) . . . . ?
Cr1 O5 C24 C21 176.7(9) . . . . ?
Cr1 O5 C24 C25 -9(2) . . . . ?
Cr1 O6 C26 C25 20(3) . . . . ?
Cr1 O6 C26 C27 -167.6(14) . . . . ?
Cr2 O7 C33 C30 166.3(11) . . . . ?
Cr2 O7 C33 C34 -8(3) . . . . ?
Cr2 O8 C35 C34 4(3) . . . . ?
Cr2 O8 C35 C36 -169.0(13) . . . . ?
Cr2 O9 C42 C39 -178.5(9) . . . . ?
Cr2 O9 C42 C43 5(2) . . . . ?
Cr2 O10 C44 C43 -21(2) . . . . ?
Cr2 O10 C44 C45 164.2(11) . . . . ?
Cr2 O11 C51 C48 -169.4(9) . . . . ?
Cr2 O11 C51 C52 12(2) . . . . ?
Cr2 O12 C53 C52 -8(2) . . . . ?
Cr2 O12 C53 C54 172.1(11) . . . . ?
P2 C55 C56 C57 70.6(17) . . . . ?
P2 C58 C59 C60 178.0(9) . . . . ?
P2 C58 C63 C62 -178.0(8) . . . . ?
P2 C64 C65 C66 -176.9(17) . . . . ?
P2 C64 C69 C68 177.3(19) . . . . ?
P3 C82 C83 C84 68.4(18) . . . . ?
P3 C85 C86 C87 179.4(15) . . . . ?
P3 C85 C90 C89 -178.2(15) . . . . ?
P3 C91 C92 C93 -176.4(14) . . . . ?
P3 C91 C96 C95 178.5(14) . . . . ?
P4 C97 C98 C99 175.1(16) . . . . ?
P4 C97 C102 C101 -175.7(16) . . . . ?
P4 C103 C108 C107 179.3(9) . . . . ?
P4 C103 C104 C105 -179.4(9) . . . . ?
P1 C70 C71 C72 -177.1(8) . . . . ?
P1 C70 C75 C74 177.2(8) . . . . ?
P1 C76 C77 C78 176.6(12) . . . . ?
P1 C76 C81 C80 -177.0(13) . . . . ?
P6_a C124_a C125_a C126_a -173.9(18) . . . . ?
P6_a C124_a C129_a C128_a 173.7(19) . . . . ?
P6_a C130_a C131_a C132_a -173.9(15) . . . . ?
P6_a C130_a C135_a C134_a 174.2(14) . . . . ?
P5_a C112_a C117_a C116_a 173.9(15) . . . . ?
P5_a C112_a C113_a C114_a -174.4(14) . . . . ?
P5_a C118_a C123_a C122_a 170.5(18) . . . . ?
P5_a C118_a C119_a C120_a -170.3(18) . . . . ?
P5'_b C12'_b C17'_b C16'_b 176.0(16) . . . . ?
P5'_b C12'_b C13'_b C14'_b -175.7(18) . . . . ?
P5'_b C18'_b C19'_b C20'_b 179.9(19) . . . . ?
P5'_b C18'_b C23'_b C22'_b -179.9(18) . . . . ?
P6'_b C24'_b C25'_b C26'_b 171(2) . . . . ?
P6'_b C24'_b C29'_b C28'_b -171(2) . . . . ?
P6'_b C30'_b C35'_b C34'_b 178(2) . . . . ?
P6'_b C30'_b C31'_b C32'_b -178(2) . . . . ?
O1 C6 C7 C8 -3(3) . . . . ?
O3 C15 C16 C17 2(3) . . . . ?
O5 C24 C25 C26 -4(3) . . . . ?
O7 C33 C34 C35 -6(3) . . . . ?
O9 C42 C43 C44 12(2) . . . . ?
O11 C51 C52 C53 4(3) . . . . ?
N1 C1A C2 C3 3(2) . . . . ?
N2 C10 C11 C12 -1(2) . . . . ?
N3 C19 C20 C21 1(3) . . . . ?
N4 C28 C29 C30 1(2) . . . . ?
N5 C37 C38 C39 -4(3) . . . . ?
N6 C46 C47 C48 2(3) . . . . ?
C1A N1 C5 C4 0(2) . . . . ?
C1A C2 C3 C4 0(2) . . . . ?
C1A C2 C3 C6 174.5(14) . . . . ?
C2 C3 C4 C5 -4(3) . . . . ?
C2 C3 C6 O1 27(2) . . . . ?
C2 C3 C6 C7 -151.7(16) . . . . ?
C3 C4 C5 N1 4(3) . . . . ?
C3 C6 C7 C8 175.4(15) . . . . ?
C4 C3 C6 O1 -159.1(17) . . . . ?
C4 C3 C6 C7 22(2) . . . . ?
C5 N1 C1A C2 -3(3) . . . . ?
C6 C3 C4 C5 -177.5(14) . . . . ?
C6 C7 C8 O2 3(3) . . . . ?
C6 C7 C8 C9 -178.4(16) . . . . ?
C10 N2 C14 C13 1(2) . . . . ?
C10 C11 C12 C13 -4(2) . . . . ?
C10 C11 C12 C15 -178.6(14) . . . . ?
C11 C12 C13 C14 7(2) . . . . ?
C11 C12 C15 O3 16(2) . . . . ?
C11 C12 C15 C16 -160.1(14) . . . . ?
C12 C13 C14 N2 -6(3) . . . . ?
C12 C15 C16 C17 177.5(15) . . . . ?
C13 C12 C15 O3 -158.5(16) . . . . ?
C13 C12 C15 C16 25(2) . . . . ?
C14 N2 C10 C11 2(2) . . . . ?
C15 C12 C13 C14 -178.7(16) . . . . ?
C15 C16 C17 O4 -2(3) . . . . ?
C15 C16 C17 C18 -177.1(15) . . . . ?
C19 N3 C23 C22 0(3) . . . . ?
C19 C20 C21 C22 1(2) . . . . ?
C19 C20 C21 C24 -178.6(14) . . . . ?
C20 C21 C22 C23 -2(3) . . . . ?
C20 C21 C24 O5 -166.3(14) . . . . ?
C20 C21 C24 C25 19(2) . . . . ?
C21 C22 C23 N3 1(3) . . . . ?
C21 C24 C25 C26 169.5(17) . . . . ?
C22 C21 C24 O5 14(2) . . . . ?
C22 C21 C24 C25 -160.6(18) . . . . ?
C23 N3 C19 C20 -1(3) . . . . ?
C24 C21 C22 C23 177.7(14) . . . . ?
C24 C25 C26 O6 -2(3) . . . . ?
C24 C25 C26 C27 -173(2) . . . . ?
C28 N4 C32 C31 0(2) . . . . ?
C28 C29 C30 C31 -2(2) . . . . ?
C28 C29 C30 C33 -176.5(15) . . . . ?
C29 C30 C31 C32 3(2) . . . . ?
C29 C30 C33 O7 143(2) . . . . ?
C29 C30 C33 C34 -42(2) . . . . ?
C30 C31 C32 N4 -1(2) . . . . ?
C30 C33 C34 C35 179.7(17) . . . . ?
C31 C30 C33 O7 -31(2) . . . . ?
C31 C30 C33 C34 144.2(16) . . . . ?
C32 N4 C28 C29 0(2) . . . . ?
C33 C30 C31 C32 177.5(14) . . . . ?
C33 C34 C35 O8 7(4) . . . . ?
C33 C34 C35 C36 -179.3(18) . . . . ?
C37 N5 C41 C40 -1(2) . . . . ?
C37 C38 C39 C40 1(3) . . . . ?
C37 C38 C39 C42 178.5(16) . . . . ?
C38 C39 C40 C41 1(2) . . . . ?
C38 C39 C42 O9 173.1(15) . . . . ?
C38 C39 C42 C43 -10(2) . . . . ?
C39 C40 C41 N5 -1(2) . . . . ?
C39 C42 C43 C44 -164.6(14) . . . . ?
C40 C39 C42 O9 -9(2) . . . . ?
C40 C39 C42 C43 167.3(14) . . . . ?
C41 N5 C37 C38 4(3) . . . . ?
C42 C39 C40 C41 -176.4(14) . . . . ?
C42 C43 C44 O10 -3(3) . . . . ?
C42 C43 C44 C45 171.6(15) . . . . ?
C46 N6 C50 C49 4(2) . . . . ?
C46 C47 C48 C49 1(3) . . . . ?
C46 C47 C48 C51 -177.6(17) . . . . ?
C47 C48 C49 C50 -1(2) . . . . ?
C47 C48 C51 O11 -19(2) . . . . ?
C47 C48 C51 C52 159.4(16) . . . . ?
C48 C49 C50 N6 -2(2) . . . . ?
C48 C51 C52 C53 -174.6(14) . . . . ?
C49 C48 C51 O11 162.2(14) . . . . ?
C49 C48 C51 C52 -19(2) . . . . ?
C50 N6 C46 C47 -4(3) . . . . ?
C51 C48 C49 C50 177.8(13) . . . . ?
C51 C52 C53 O12 -6(3) . . . . ?
C51 C52 C53 C54 173.8(15) . . . . ?
C55 P2 C58 C59 44.1(10) . . . . ?
C55 P2 C58 C63 -137.9(8) . . . . ?
C55 P2 C64 C65 -158.7(12) . . . . ?
C55 P2 C64 C69 24.4(17) . . . . ?
C55 C56 C57 P1 -73.4(17) . . . . ?
C57 P1 C70 C71 -35.5(9) . . . . ?
C57 P1 C70 C75 147.3(7) . . . . ?
C57 P1 C76 C77 140.1(13) . . . . ?
C57 P1 C76 C81 -43.3(14) . . . . ?
C58 P2 C55 C56 179.9(12) . . . . ?
C58 P2 C64 C65 91.2(13) . . . . ?
C58 P2 C64 C69 -85.8(17) . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C58 C63 C62 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C58 0.0 . . . . ?
C63 C58 C59 C60 0.0 . . . . ?
C64 P2 C55 C56 67.5(14) . . . . ?
C64 P2 C58 C59 156.2(13) . . . . ?
C64 P2 C58 C63 -25.8(14) . . . . ?
C64 C65 C66 C67 -1(4) . . . . ?
C65 C64 C69 C68 1(3) . . . . ?
C65 C66 C67 C68 1(4) . . . . ?
C66 C67 C68 C69 0(5) . . . . ?
C67 C68 C69 C64 0(5) . . . . ?
C69 C64 C65 C66 0(3) . . . . ?
C70 P1 C57 C56 -177.5(11) . . . . ?
C70 P1 C76 C77 -108.7(14) . . . . ?
C70 P1 C76 C81 67.9(14) . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C70 C75 C74 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C70 0.0 . . . . ?
C75 C70 C71 C72 0.0 . . . . ?
C76 P1 C57 C56 -64.9(13) . . . . ?
C76 P1 C70 C71 -147.6(8) . . . . ?
C76 P1 C70 C75 35.2(8) . . . . ?
C76 C77 C78 C79 1(3) . . . . ?
C77 C76 C81 C80 0(2) . . . . ?
C77 C78 C79 C80 -2(3) . . . . ?
C78 C79 C80 C81 2(3) . . . . ?
C79 C80 C81 C76 -1(3) . . . . ?
C81 C76 C77 C78 0(2) . . . . ?
C82 P3 C85 C86 55.5(18) . . . . ?
C82 P3 C85 C90 -128.0(16) . . . . ?
C82 P3 C91 C92 -155.2(14) . . . . ?
C82 P3 C91 C96 28.6(17) . . . . ?
C82 C83 C84 P4 -68.4(18) . . . . ?
C84 P4 C97 C98 140.6(17) . . . . ?
C84 P4 C97 C102 -41.3(18) . . . . ?
C84 P4 C103 C108 -15.9(10) . . . . ?
C84 P4 C103 C104 163.5(8) . . . . ?
C85 P3 C82 C83 178.1(13) . . . . ?
C85 P3 C91 C92 94.8(16) . . . . ?
C85 P3 C91 C96 -81.4(17) . . . . ?
C85 C86 C87 C88 -3(3) . . . . ?
C86 C85 C90 C89 -2(3) . . . . ?
C86 C87 C88 C89 3(3) . . . . ?
C87 C88 C89 C90 -2(3) . . . . ?
C88 C89 C90 C85 1(3) . . . . ?
C90 C85 C86 C87 3(3) . . . . ?
C91 P3 C82 C83 65.2(15) . . . . ?
C91 P3 C85 C86 170.4(17) . . . . ?
C91 P3 C85 C90 -13.1(19) . . . . ?
C91 C92 C93 C94 -1(3) . . . . ?
C92 C91 C96 C95 2(3) . . . . ?
C92 C93 C94 C95 0(3) . . . . ?
C93 C94 C95 C96 2(3) . . . . ?
C94 C95 C96 C91 -3(3) . . . . ?
C96 C91 C92 C93 0(3) . . . . ?
C97 P4 C84 C83 -178.0(13) . . . . ?
C97 P4 C103 C108 95.1(9) . . . . ?
C97 P4 C103 C104 -85.6(9) . . . . ?
C97 C98 C99 C100 2(3) . . . . ?
C98 C97 C102 C101 2(3) . . . . ?
C98 C99 C100 C101 -1(3) . . . . ?
C99 C100 C101 C102 0(3) . . . . ?
C100 C101 C102 C97 -1(3) . . . . ?
C102 C97 C98 C99 -3(3) . . . . ?
C103 P4 C84 C83 -65.3(14) . . . . ?
C103 P4 C97 C98 25.6(19) . . . . ?
C103 P4 C97 C102 -156.3(16) . . . . ?
C103 C108 C107 C106 0.0 . . . . ?
C108 C103 C104 C105 0.0 . . . . ?
C108 C107 C106 C105 0.0 . . . . ?
C107 C106 C105 C104 0.0 . . . . ?
C106 C105 C104 C103 0.0 . . . . ?
C104 C103 C108 C107 0.0 . . . . ?
C111 P6_a C124_a C125_a -75.6(16) . . . . ?
C111 P6_a C124_a C129_a 110.6(17) . . . . ?
C111 P6_a C130_a C131_a -30.0(14) . . . . ?
C111 P6_a C130_a C135_a 155.9(12) . . . . ?
C111 P6'_b C24'_b C25'_b -117.8(19) . . . . ?
C111 P6'_b C24'_b C29'_b 53(2) . . . . ?
C111 P6'_b C30'_b C35'_b 39.0(19) . . . . ?
C111 P6'_b C30'_b C31'_b -143.0(18) . . . . ?
C111 C110 C109_a P5_a 58(3) . . . . ?
C111 C110 C9'_b P5'_b -54(3) . . . . ?
C109_a P5_a C112_a C117_a 43(2) . . . . ?
C109_a P5_a C112_a C113_a -143.1(18) . . . . ?
C109_a P5_a C118_a C123_a 16.9(19) . . . . ?
C109_a P5_a C118_a C119_a -172.7(16) . . . . ?
C109_a C110 C111 P6_a -43(3) . . . . ?
C112_a P5_a C109_a C110 171(2) . . . . ?
C112_a P5_a C118_a C123_a -90.1(15) . . . . ?
C112_a P5_a C118_a C119_a 80.3(16) . . . . ?
C112_a C117_a C116_a C115_a 0.0 . . . . ?
C117_a C112_a C113_a C114_a 0.0 . . . . ?
C117_a C116_a C115_a C114_a 0.0 . . . . ?
C116_a C115_a C114_a C113_a 0.0 . . . . ?
C115_a C114_a C113_a C112_a 0.0 . . . . ?
C113_a C112_a C117_a C116_a 0.0 . . . . ?
C118_a P5_a C109_a C110 58(3) . . . . ?
C118_a P5_a C112_a C117_a 155.7(14) . . . . ?
C118_a P5_a C112_a C113_a -30.1(16) . . . . ?
C118_a C123_a C122_a C121_a 0.0 . . . . ?
C123_a C118_a C119_a C120_a 0.0 . . . . ?
C123_a C122_a C121_a C120_a 0.0 . . . . ?
C122_a C121_a C120_a C119_a 0.0 . . . . ?
C121_a C120_a C119_a C118_a 0.0 . . . . ?
C119_a C118_a C123_a C122_a 0.0 . . . . ?
C124_a P6_a C111 C110 170(2) . . . . ?
C124_a P6_a C130_a C131_a 84.0(14) . . . . ?
C124_a P6_a C130_a C135_a -90.1(14) . . . . ?
C124_a C125_a C126_a C127_a 0.0 . . . . ?
C125_a C124_a C129_a C128_a 0.0 . . . . ?
C125_a C126_a C127_a C128_a 0.0 . . . . ?
C126_a C127_a C128_a C129_a 0.0 . . . . ?
C127_a C128_a C129_a C124_a 0.0 . . . . ?
C129_a C124_a C125_a C126_a 0.0 . . . . ?
C130_a P6_a C111 C110 -82(2) . . . . ?
C130_a P6_a C124_a C125_a -177.3(13) . . . . ?
C130_a P6_a C124_a C129_a 8.9(18) . . . . ?
C130_a C131_a C132_a C133_a 0.0 . . . . ?
C131_a C130_a C135_a C134_a 0.0 . . . . ?
C131_a C132_a C133_a C134_a 0.0 . . . . ?
C132_a C133_a C134_a C135_a 0.0 . . . . ?
C133_a C134_a C135_a C130_a 0.0 . . . . ?
C135_a C130_a C131_a C132_a 0.0 . . . . ?
C9'_b P5'_b C12'_b C17'_b 149.8(17) . . . . ?
C9'_b P5'_b C12'_b C13'_b -34.3(19) . . . . ?
C9'_b P5'_b C18'_b C19'_b 160.9(15) . . . . ?
C9'_b P5'_b C18'_b C23'_b -19.2(18) . . . . ?
C9'_b C110 C111 P6'_b 47(3) . . . . ?
C12'_b P5'_b C9'_b C110 177.0(18) . . . . ?
C12'_b P5'_b C18'_b C19'_b -91.5(16) . . . . ?
C12'_b P5'_b C18'_b C23'_b 88.3(16) . . . . ?
C12'_b C17'_b C16'_b C15'_b 0.0 . . . . ?
C17'_b C12'_b C13'_b C14'_b 0.0 . . . . ?
C17'_b C16'_b C15'_b C14'_b 0.0 . . . . ?
C16'_b C15'_b C14'_b C13'_b 0.0 . . . . ?
C15'_b C14'_b C13'_b C12'_b 0.0 . . . . ?
C13'_b C12'_b C17'_b C16'_b 0.0 . . . . ?
C18'_b P5'_b C9'_b C110 -72(2) . . . . ?
C18'_b P5'_b C12'_b C17'_b 37.1(17) . . . . ?
C18'_b P5'_b C12'_b C13'_b -147.0(15) . . . . ?
C18'_b C19'_b C20'_b C21'_b 0.0 . . . . ?
C19'_b C18'_b C23'_b C22'_b 0.0 . . . . ?
C19'_b C20'_b C21'_b C22'_b 0.0 . . . . ?
C20'_b C21'_b C22'_b C23'_b 0.0 . . . . ?
C21'_b C22'_b C23'_b C18'_b 0.0 . . . . ?
C23'_b C18'_b C19'_b C20'_b 0.0 . . . . ?
C24'_b P6'_b C111 C110 -163(2) . . . . ?
C24'_b P6'_b C30'_b C35'_b -71(2) . . . . ?
C24'_b P6'_b C30'_b C31'_b 107(2) . . . . ?
C24'_b C25'_b C26'_b C27'_b 0.0 . . . . ?
C25'_b C24'_b C29'_b C28'_b 0.0 . . . . ?
C25'_b C26'_b C27'_b C28'_b 0.0 . . . . ?
C26'_b C27'_b C28'_b C29'_b 0.0 . . . . ?
C27'_b C28'_b C29'_b C24'_b 0.0 . . . . ?
C29'_b C24'_b C25'_b C26'_b 0.0 . . . . ?
C30'_b P6'_b C111 C110 82(2) . . . . ?
C30'_b P6'_b C24'_b C25'_b -13(2) . . . . ?
C30'_b P6'_b C24'_b C29'_b 158.4(18) . . . . ?
C30'_b C35'_b C34'_b C33'_b 0.0 . . . . ?
C35'_b C30'_b C31'_b C32'_b 0.0 . . . . ?
C35'_b C34'_b C33'_b C32'_b 0.0 . . . . ?
C34'_b C33'_b C32'_b C31'_b 0.0 . . . . ?
C33'_b C32'_b C31'_b C30'_b 0.0 . . . . ?
C31'_b C30'_b C35'_b C34'_b 0.0 . . . . ?
O23 S2 C137 F6 -60.1(19) . . . . ?
O23 S2 C137 F5 174(2) . . . . ?
O23 S2 C137 F4 48.0(17) . . . . ?
O22 S2 C137 F6 179.7(16) . . . . ?
O22 S2 C137 F5 54(2) . . . . ?
O22 S2 C137 F4 -72.3(17) . . . . ?
O24 S2 C137 F6 57(2) . . . . ?
O24 S2 C137 F5 -69(2) . . . . ?
O24 S2 C137 F4 165.5(16) . . . . ?
O20 S1 C136 F2 51.3(18) . . . . ?
O20 S1 C136 F1 178.4(18) . . . . ?
O20 S1 C136 F3 -58.4(16) . . . . ?
O21 S1 C136 F2 -72.8(17) . . . . ?
O21 S1 C136 F1 54(2) . . . . ?
O21 S1 C136 F3 177.4(13) . . . . ?
O19 S1 C136 F2 169.5(15) . . . . ?
O19 S1 C136 F1 -63(2) . . . . ?
O19 S1 C136 F3 59.8(16) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -14 0 0.0513 0.1689 -13.5391 -0.3439 0.1760 -0.9441 0.2787
0 13 0 0.0421 0.4997 13.4613 -0.0181 -0.1785 0.9580 -0.2246
12 -4 -7 0.2497 11.5047 -4.4366 -7.2084 0.0546 0.0148 0.9984
0 -6 17 0.0049 0.0077 -5.6904 16.5486 -0.9586 -0.2846 -0.0091
-11 5 4 0.2492 -11.4499 5.4602 4.1333 0.1218 0.0376 -0.9918
0 6 -17 0.0393 -0.0077 5.6904 -16.5486 0.9586 0.2846 0.0091

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id C-1908
_olex2_submission_special_instructions 'No special instructions were received'
