# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_L

_audit_creation_method           SHELXL-2013
_chemical_formula_moiety         'C30 H21 N3 O'
_chemical_formula_sum            'C30 H21 N3 O'
_chemical_formula_weight         439.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.6843(5)
_cell_length_b                   8.3034(3)
_cell_length_c                   16.3540(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.3099(16)
_cell_angle_gamma                90
_cell_volume                     2204.77(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.0(1)
_cell_measurement_reflns_used    3999
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      28.283

_exptl_crystal_description       block
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6075
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2008 (Sheldrick, 1996)'

_diffrn_ambient_temperature      123.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ scans + ω scans'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            9296
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.509
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3948
_reflns_number_gt                3122
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_molecular_graphics    
;
 Mercury CSD 3.3 (Macrae et al., 2008)
 &
 Persistence of Vision Pty. Ltd. (2004)
    Persistence of Vision Raytracer (Version 3.6)
    [Computer software].
      Retrieved from http://www.povray.org/download/
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+0.5708P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3948
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.29476(9) 0.68875(18) 0.25102(9) 0.0286(3) Uani 1 1 d . . . . .
H2 H 0.2452 0.7485 0.2335 0.034 Uiso 1 1 calc R U . . .
C3 C 0.35306(10) 0.70053(19) 0.20342(9) 0.0308(4) Uani 1 1 d . . . . .
H3 H 0.3443 0.7683 0.1554 0.037 Uiso 1 1 calc R U . . .
C4 C 0.42474(10) 0.61081(19) 0.22759(9) 0.0310(4) Uani 1 1 d . . . . .
H4 H 0.4657 0.6143 0.1957 0.037 Uiso 1 1 calc R U . . .
C5 C 0.43557(9) 0.51623(18) 0.29887(9) 0.0274(3) Uani 1 1 d . . . . .
H5 H 0.4840 0.4533 0.3165 0.033 Uiso 1 1 calc R U . . .
C6 C 0.37459(9) 0.51432(16) 0.34448(8) 0.0231(3) Uani 1 1 d . . . . .
C7 C 0.38478(9) 0.42278(16) 0.42433(8) 0.0234(3) Uani 1 1 d . . . . .
C9 C 0.46699(8) 0.25929(16) 0.52273(8) 0.0222(3) Uani 1 1 d . . . . .
C10 C 0.41103(9) 0.26370(17) 0.57347(9) 0.0237(3) Uani 1 1 d . . . . .
H10 H 0.4229 0.2088 0.6259 0.028 Uiso 1 1 calc R U . . .
C11 C 0.33735(9) 0.34850(16) 0.54785(9) 0.0236(3) Uani 1 1 d . . . . .
C12 C 0.32477(9) 0.42914(17) 0.47109(9) 0.0247(3) Uani 1 1 d . . . . .
H12 H 0.2754 0.4882 0.4508 0.030 Uiso 1 1 calc R U . . .
C13 C 0.54519(8) 0.16631(16) 0.54815(8) 0.0224(3) Uani 1 1 d . . . . .
C14 C 0.60416(9) 0.17237(18) 0.50054(9) 0.0257(3) Uani 1 1 d . . . . .
H14 H 0.5951 0.2358 0.4509 0.031 Uiso 1 1 calc R U . . .
C15 C 0.67576(9) 0.08559(19) 0.52597(9) 0.0299(3) Uani 1 1 d . . . . .
H15 H 0.7167 0.0884 0.4941 0.036 Uiso 1 1 calc R U . . .
C16 C 0.68746(9) -0.00564(18) 0.59828(9) 0.0295(4) Uani 1 1 d . . . . .
H16 H 0.7365 -0.0663 0.6174 0.035 Uiso 1 1 calc R U . . .
C17 C 0.62572(9) -0.00628(18) 0.64217(9) 0.0296(3) Uani 1 1 d . . . . .
H17 H 0.6336 -0.0696 0.6918 0.036 Uiso 1 1 calc R U . . .
C19 C 0.27559(8) 0.35248(17) 0.60049(9) 0.0235(3) Uani 1 1 d . . . . .
C20 C 0.21749(9) 0.47631(17) 0.59406(9) 0.0256(3) Uani 1 1 d . . . . .
H20 H 0.2164 0.5597 0.5540 0.031 Uiso 1 1 calc R U . . .
C21 C 0.16170(9) 0.47961(18) 0.64486(9) 0.0265(3) Uani 1 1 d . . . . .
H21 H 0.1228 0.5647 0.6392 0.032 Uiso 1 1 calc R U . . .
C22 C 0.16213(9) 0.35865(17) 0.70454(9) 0.0252(3) Uani 1 1 d . . . . .
C23 C 0.21938(9) 0.23420(17) 0.71065(9) 0.0270(3) Uani 1 1 d . . . . .
H23 H 0.2204 0.1506 0.7506 0.032 Uiso 1 1 calc R U . . .
C24 C 0.27441(9) 0.23110(18) 0.65948(9) 0.0272(3) Uani 1 1 d . . . . .
H24 H 0.3124 0.1445 0.6644 0.033 Uiso 1 1 calc R U . . .
C25 C 0.10679(9) 0.35917(18) 0.76005(9) 0.0285(3) Uani 1 1 d . . . . .
C26 C 0.06397(9) 0.35053(18) 0.80970(9) 0.0294(4) Uani 1 1 d . . . . .
C27 C 0.01412(9) 0.33913(18) 0.87014(9) 0.0280(3) Uani 1 1 d . . . . .
C28 C -0.06147(9) 0.41909(19) 0.85778(10) 0.0308(4) Uani 1 1 d . . . . .
H28 H -0.0806 0.4814 0.8084 0.037 Uiso 1 1 calc R U . . .
C29 C -0.10858(9) 0.40821(19) 0.91679(9) 0.0309(4) Uani 1 1 d . . . . .
H29 H -0.1599 0.4629 0.9077 0.037 Uiso 1 1 calc R U . . .
C30 C -0.08149(9) 0.31789(18) 0.98938(9) 0.0282(3) Uani 1 1 d . . . . .
C31 C -0.00652(9) 0.23844(19) 1.00302(10) 0.0315(4) Uani 1 1 d . . . . .
H31 H 0.0124 0.1766 1.0526 0.038 Uiso 1 1 calc R U . . .
C32 C 0.04057(10) 0.25007(19) 0.94358(9) 0.0326(4) Uani 1 1 d . . . . .
H32 H 0.0921 0.1960 0.9532 0.039 Uiso 1 1 calc R U . . .
C34 C -0.10859(11) 0.2271(2) 1.11960(10) 0.0422(4) Uani 1 1 d . . . . .
H34A H -0.0962 0.1153 1.1077 0.063 Uiso 1 1 calc R U . . .
H34B H -0.1530 0.2290 1.1497 0.063 Uiso 1 1 calc R U . . .
H34C H -0.0593 0.2775 1.1544 0.063 Uiso 1 1 calc R U . . .
N1 N 0.30388(7) 0.59854(14) 0.32007(7) 0.0261(3) Uani 1 1 d . . . . .
N8 N 0.45484(7) 0.33838(14) 0.44911(7) 0.0246(3) Uani 1 1 d . . . . .
N18 N 0.55542(7) 0.07727(14) 0.61880(7) 0.0262(3) Uani 1 1 d . . . . .
O33 O -0.13366(6) 0.31367(14) 1.04251(6) 0.0363(3) 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
C2 N1 1.3342(18) . ?
C2 C3 1.382(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(2) . ?
C5 H5 0.9500 . ?
C6 N1 1.3503(18) . ?
C6 C7 1.4865(19) . ?
C7 N8 1.3430(18) . ?
C7 C12 1.3937(19) . ?
C9 N8 1.3451(17) . ?
C9 C10 1.3850(19) . ?
C9 C13 1.4904(19) . ?
C10 C11 1.395(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(2) . ?
C11 C19 1.4875(19) . ?
C12 H12 0.9500 . ?
C13 N18 1.3490(18) . ?
C13 C14 1.3892(19) . ?
C14 C15 1.375(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(2) . ?
C16 H16 0.9500 . ?
C17 N18 1.3403(19) . ?
C17 H17 0.9500 . ?
C19 C24 1.398(2) . ?
C19 C20 1.400(2) . ?
C20 C21 1.383(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(2) . ?
C22 C25 1.436(2) . ?
C23 C24 1.378(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.201(2) . ?
C26 C27 1.434(2) . ?
C27 C32 1.393(2) . ?
C27 C28 1.398(2) . ?
C28 C29 1.381(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(2) . ?
C29 H29 0.9500 . ?
C30 O33 1.3648(17) . ?
C30 C31 1.386(2) . ?
C31 C32 1.387(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C34 O33 1.4278(19) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C2 C3 123.94(14) . . ?
N1 C2 H2 118.0 . . ?
C3 C2 H2 118.0 . . ?
C2 C3 C4 118.29(14) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 118.83(14) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 119.21(14) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C5 122.12(13) . . ?
N1 C6 C7 116.11(12) . . ?
C5 C6 C7 121.75(13) . . ?
N8 C7 C12 122.65(13) . . ?
N8 C7 C6 116.58(12) . . ?
C12 C7 C6 120.75(13) . . ?
N8 C9 C10 122.68(13) . . ?
N8 C9 C13 116.38(12) . . ?
C10 C9 C13 120.94(12) . . ?
C9 C10 C11 120.16(13) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 116.89(13) . . ?
C10 C11 C19 121.15(12) . . ?
C12 C11 C19 121.96(12) . . ?
C7 C12 C11 119.81(13) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N18 C13 C14 122.25(13) . . ?
N18 C13 C9 116.93(12) . . ?
C14 C13 C9 120.83(12) . . ?
C15 C14 C13 119.32(13) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 119.25(14) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 118.10(14) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
N18 C17 C16 123.83(14) . . ?
N18 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
C24 C19 C20 117.48(13) . . ?
C24 C19 C11 120.33(12) . . ?
C20 C19 C11 122.19(13) . . ?
C21 C20 C19 121.29(13) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.57(13) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 118.36(13) . . ?
C23 C22 C25 119.09(13) . . ?
C21 C22 C25 122.55(13) . . ?
C24 C23 C22 120.76(13) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C19 121.52(13) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C26 C25 C22 175.13(16) . . ?
C25 C26 C27 178.94(16) . . ?
C32 C27 C28 118.22(13) . . ?
C32 C27 C26 120.70(14) . . ?
C28 C27 C26 121.07(14) . . ?
C29 C28 C27 120.50(14) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.47(14) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
O33 C30 C31 124.72(13) . . ?
O33 C30 C29 115.36(13) . . ?
C31 C30 C29 119.92(13) . . ?
C30 C31 C32 119.34(14) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C27 121.55(14) . . ?
C31 C32 H32 119.2 . . ?
C27 C32 H32 119.2 . . ?
O33 C34 H34A 109.5 . . ?
O33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2 N1 C6 117.57(12) . . ?
C7 N8 C9 117.78(12) . . ?
C17 N18 C13 117.25(12) . . ?
C30 O33 C34 118.36(12) . . ?

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
N1 C2 C3 C4 1.4(2) . . . . ?
C2 C3 C4 C5 -1.3(2) . . . . ?
C3 C4 C5 C6 -0.3(2) . . . . ?
C4 C5 C6 N1 1.9(2) . . . . ?
C4 C5 C6 C7 -176.34(13) . . . . ?
N1 C6 C7 N8 179.89(12) . . . . ?
C5 C6 C7 N8 -1.77(19) . . . . ?
N1 C6 C7 C12 -1.61(19) . . . . ?
C5 C6 C7 C12 176.73(13) . . . . ?
N8 C9 C10 C11 2.0(2) . . . . ?
C13 C9 C10 C11 -178.62(12) . . . . ?
C9 C10 C11 C12 -1.4(2) . . . . ?
C9 C10 C11 C19 178.85(12) . . . . ?
N8 C7 C12 C11 1.5(2) . . . . ?
C6 C7 C12 C11 -176.95(12) . . . . ?
C10 C11 C12 C7 -0.3(2) . . . . ?
C19 C11 C12 C7 179.52(12) . . . . ?
N8 C9 C13 N18 -175.40(12) . . . . ?
C10 C9 C13 N18 5.19(19) . . . . ?
N8 C9 C13 C14 4.57(19) . . . . ?
C10 C9 C13 C14 -174.84(13) . . . . ?
N18 C13 C14 C15 -0.3(2) . . . . ?
C9 C13 C14 C15 179.75(13) . . . . ?
C13 C14 C15 C16 0.0(2) . . . . ?
C14 C15 C16 C17 0.3(2) . . . . ?
C15 C16 C17 N18 -0.4(2) . . . . ?
C10 C11 C19 C24 -22.8(2) . . . . ?
C12 C11 C19 C24 157.41(13) . . . . ?
C10 C11 C19 C20 156.59(14) . . . . ?
C12 C11 C19 C20 -23.2(2) . . . . ?
C24 C19 C20 C21 0.8(2) . . . . ?
C11 C19 C20 C21 -178.61(13) . . . . ?
C19 C20 C21 C22 0.2(2) . . . . ?
C20 C21 C22 C23 -0.8(2) . . . . ?
C20 C21 C22 C25 178.42(13) . . . . ?
C21 C22 C23 C24 0.4(2) . . . . ?
C25 C22 C23 C24 -178.87(13) . . . . ?
C22 C23 C24 C19 0.7(2) . . . . ?
C20 C19 C24 C23 -1.2(2) . . . . ?
C11 C19 C24 C23 178.18(13) . . . . ?
C32 C27 C28 C29 -0.6(2) . . . . ?
C26 C27 C28 C29 -179.46(14) . . . . ?
C27 C28 C29 C30 0.1(2) . . . . ?
C28 C29 C30 O33 -178.99(13) . . . . ?
C28 C29 C30 C31 0.2(2) . . . . ?
O33 C30 C31 C32 179.03(14) . . . . ?
C29 C30 C31 C32 -0.1(2) . . . . ?
C30 C31 C32 C27 -0.3(2) . . . . ?
C28 C27 C32 C31 0.7(2) . . . . ?
C26 C27 C32 C31 179.59(14) . . . . ?
C3 C2 N1 C6 0.1(2) . . . . ?
C5 C6 N1 C2 -1.8(2) . . . . ?
C7 C6 N1 C2 176.54(12) . . . . ?
C12 C7 N8 C9 -0.89(19) . . . . ?
C6 C7 N8 C9 177.58(11) . . . . ?
C10 C9 N8 C7 -0.85(19) . . . . ?
C13 C9 N8 C7 179.75(12) . . . . ?
C16 C17 N18 C13 0.1(2) . . . . ?
C14 C13 N18 C17 0.2(2) . . . . ?
C9 C13 N18 C17 -179.80(12) . . . . ?
C31 C30 O33 C34 2.7(2) . . . . ?
C29 C30 O33 C34 -178.11(14) . . . . ?

_refine_diff_density_max         0.167
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.035

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 941619'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-2013
_chemical_formula_moiety         'C60 H42 Fe N6 O2, 2(C F3 O3 S)'
_chemical_formula_sum            'C62 H42 F6 Fe N6 O8 S2'
_chemical_formula_weight         1232.98

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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2130(3)
_cell_length_b                   13.3540(4)
_cell_length_c                   19.9336(7)
_cell_angle_alpha                79.9930(16)
_cell_angle_beta                 87.9424(18)
_cell_angle_gamma                65.3545(16)
_cell_volume                     2669.42(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    123.0(1)
_cell_measurement_reflns_used    7279
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      27.878

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.448
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6008
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2008 (Sheldrick, 1996)'

_diffrn_ambient_temperature      123.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ scans + ω scans'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            21832
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.077
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9631
_reflns_number_gt                6737
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_molecular_graphics    
;
 Mercury CSD 3.3 (Macrae et al., 2008)
 &
 Persistence of Vision Pty. Ltd. (2004)
    Persistence of Vision Raytracer (Version 3.6)
    [Computer software].
      Retrieved from http://www.povray.org/download/
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+5.3387P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9631
_refine_ls_number_parameters     768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.1082
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.28241(5) 0.27333(4) 0.25167(3) 0.02145(14) Uani 1 1 d . . . . .
C2A C 0.3553(3) 0.0795(3) 0.17855(19) 0.0261(8) Uani 1 1 d . . . . .
H2A H 0.4272 0.0402 0.2107 0.031 Uiso 1 1 calc R U . . .
C3A C 0.3380(4) 0.0250(3) 0.1299(2) 0.0326(9) Uani 1 1 d . . . . .
H3A H 0.3973 -0.0501 0.1284 0.039 Uiso 1 1 calc R U . . .
C4A C 0.2334(4) 0.0807(3) 0.0829(2) 0.0316(9) Uani 1 1 d . . . . .
H4A H 0.2192 0.0440 0.0493 0.038 Uiso 1 1 calc R U . . .
C5A C 0.1499(3) 0.1906(3) 0.08579(19) 0.0285(9) Uani 1 1 d . . . . .
H5A H 0.0776 0.2304 0.0540 0.034 Uiso 1 1 calc R U . . .
C6A C 0.1725(3) 0.2422(3) 0.13541(18) 0.0221(8) Uani 1 1 d . . . . .
C7A C 0.0908(3) 0.3570(3) 0.14518(18) 0.0211(8) Uani 1 1 d . . . . .
C9A C 0.0738(3) 0.4851(3) 0.21598(17) 0.0223(8) Uani 1 1 d . . . . .
C10A C -0.0421(3) 0.5631(3) 0.18251(18) 0.0234(8) Uani 1 1 d . . . . .
H10A H -0.0873 0.6332 0.1969 0.028 Uiso 1 1 calc R U . . .
C11A C -0.0925(3) 0.5387(3) 0.12755(18) 0.0238(8) Uani 1 1 d . . . . .
C12A C -0.0232(3) 0.4333(3) 0.10840(18) 0.0234(8) Uani 1 1 d . . . . .
H12A H -0.0540 0.4146 0.0707 0.028 Uiso 1 1 calc R U . . .
C13A C 0.1433(3) 0.4967(3) 0.27346(18) 0.0231(8) Uani 1 1 d . . . . .
C14A C 0.1128(3) 0.5945(3) 0.2973(2) 0.0311(9) Uani 1 1 d . . . . .
H14A H 0.0393 0.6608 0.2784 0.037 Uiso 1 1 calc R U . . .
C15A C 0.1904(4) 0.5953(3) 0.3494(2) 0.0393(11) Uani 1 1 d . . . . .
H15A H 0.1706 0.6621 0.3669 0.047 Uiso 1 1 calc R U . . .
C16A C 0.2965(4) 0.4985(3) 0.3755(2) 0.0381(10) Uani 1 1 d . . . . .
H16A H 0.3518 0.4980 0.4107 0.046 Uiso 1 1 calc R U . . .
C17A C 0.3222(3) 0.4023(3) 0.35034(19) 0.0299(9) Uani 1 1 d . . . . .
H17A H 0.3953 0.3357 0.3691 0.036 Uiso 1 1 calc R U . . .
C19A C -0.2147(3) 0.6214(3) 0.08903(18) 0.0230(8) Uani 1 1 d . . . . .
C20A C -0.2921(3) 0.5862(3) 0.05483(19) 0.0274(9) Uani 1 1 d . . . . .
H20A H -0.2682 0.5084 0.0579 0.033 Uiso 1 1 calc R U . . .
C21A C -0.4032(3) 0.6622(3) 0.01641(19) 0.0295(9) Uani 1 1 d . . . . .
H21A H -0.4547 0.6361 -0.0063 0.035 Uiso 1 1 calc R U . . .
C22A C -0.4401(3) 0.7770(3) 0.01079(19) 0.0264(8) Uani 1 1 d . . . . .
C23A C -0.3645(3) 0.8126(3) 0.04657(19) 0.0287(9) Uani 1 1 d . . . . .
H23A H -0.3895 0.8904 0.0445 0.034 Uiso 1 1 calc R U . . .
C24A C -0.2538(3) 0.7358(3) 0.08493(19) 0.0290(9) Uani 1 1 d . . . . .
H24A H -0.2036 0.7616 0.1089 0.035 Uiso 1 1 calc R U . . .
C25A C -0.5518(3) 0.8536(3) -0.0323(2) 0.0294(9) Uani 1 1 d . . . . .
C26A C -0.6414(4) 0.9083(3) -0.0732(2) 0.0304(9) Uani 1 1 d . . . . .
C27A C -0.7500(3) 0.9678(3) -0.1227(2) 0.0303(9) Uani 1 1 d . . . . .
C28A C -0.8547(4) 0.9374(3) -0.1209(2) 0.0330(9) Uani 1 1 d . . . . .
H28A H -0.8569 0.8808 -0.0854 0.040 Uiso 1 1 calc R U . . .
C29A C -0.9557(4) 0.9883(3) -0.1703(2) 0.0330(9) Uani 1 1 d . . . . .
H29A H -1.0272 0.9674 -0.1683 0.040 Uiso 1 1 calc R U . . .
C30A C -0.9519(3) 1.0697(3) -0.2225(2) 0.0307(9) Uani 1 1 d . . . . .
C31A C -0.8480(3) 1.1015(3) -0.2249(2) 0.0311(9) Uani 1 1 d . . . . .
H31A H -0.8459 1.1581 -0.2605 0.037 Uiso 1 1 calc R U . . .
C32A C -0.7476(3) 1.0502(3) -0.1751(2) 0.0300(9) Uani 1 1 d . . . . .
H32A H -0.6765 1.0716 -0.1768 0.036 Uiso 1 1 calc R U . . .
C34A C -1.1567(4) 1.0976(4) -0.2720(2) 0.0517(13) Uani 1 1 d . . . . .
H34A H -1.1268 1.0170 -0.2705 0.078 Uiso 1 1 calc R U . . .
H34B H -1.2144 1.1387 -0.3126 0.078 Uiso 1 1 calc R U . . .
H34C H -1.2049 1.1187 -0.2310 0.078 Uiso 1 1 calc R U . . .
N1A N 0.2747(3) 0.1862(2) 0.18274(15) 0.0225(7) Uani 1 1 d . . . . .
N8A N 0.1383(3) 0.3836(2) 0.19760(14) 0.0196(6) Uani 1 1 d . . . . .
N18A N 0.2474(3) 0.3990(2) 0.30002(15) 0.0233(7) Uani 1 1 d . . . . .
O33A O -1.0453(3) 1.1246(2) -0.27481(14) 0.0425(7) Uani 1 1 d . . . . .
C2B C 0.0465(3) 0.2436(3) 0.31210(19) 0.0280(9) Uani 1 1 d . . . . .
H2B H -0.0063 0.3083 0.2806 0.034 Uiso 1 1 calc R U . . .
C3B C -0.0147(3) 0.1886(3) 0.3547(2) 0.0310(9) Uani 1 1 d . . . . .
H3B H -0.1074 0.2143 0.3519 0.037 Uiso 1 1 calc R U . . .
C4B C 0.0610(4) 0.0949(3) 0.4020(2) 0.0315(9) Uani 1 1 d . . . . .
H4B H 0.0210 0.0557 0.4322 0.038 Uiso 1 1 calc R U . . .
C5B C 0.1960(3) 0.0600(3) 0.4040(2) 0.0291(9) Uani 1 1 d . . . . .
H5B H 0.2499 -0.0037 0.4358 0.035 Uiso 1 1 calc R U . . .
C6B C 0.2518(3) 0.1180(3) 0.35969(18) 0.0221(8) Uani 1 1 d . . . . .
C7B C 0.3932(3) 0.0874(3) 0.35652(18) 0.0236(8) Uani 1 1 d . . . . .
C9B C 0.5458(3) 0.1421(3) 0.29638(18) 0.0225(8) Uani 1 1 d . . . . .
C10B C 0.6491(3) 0.0534(3) 0.33353(18) 0.0236(8) Uani 1 1 d . . . . .
H10B H 0.7369 0.0432 0.3248 0.028 Uiso 1 1 calc R U . . .
C11B C 0.6241(3) -0.0217(3) 0.38407(18) 0.0233(8) Uani 1 1 d . . . . .
C12B C 0.4927(3) -0.0024(3) 0.39582(18) 0.0242(8) Uani 1 1 d . . . . .
H12B H 0.4722 -0.0507 0.4305 0.029 Uiso 1 1 calc R U . . .
C13B C 0.5530(3) 0.2282(3) 0.24129(17) 0.0220(8) Uani 1 1 d . . . . .
C14B C 0.6657(3) 0.2404(3) 0.22175(19) 0.0295(9) Uani 1 1 d . . . . .
H14B H 0.7475 0.1912 0.2446 0.035 Uiso 1 1 calc R U . . .
C15B C 0.6595(4) 0.3242(3) 0.1690(2) 0.0302(9) Uani 1 1 d . . . . .
H15B H 0.7366 0.3333 0.1547 0.036 Uiso 1 1 calc R U . . .
C16B C 0.5391(3) 0.3946(3) 0.1374(2) 0.0302(9) Uani 1 1 d . . . . .
H16B H 0.5328 0.4525 0.1005 0.036 Uiso 1 1 calc R U . . .
C17B C 0.4284(4) 0.3809(3) 0.15924(19) 0.0276(9) Uani 1 1 d . . . . .
H17B H 0.3459 0.4312 0.1376 0.033 Uiso 1 1 calc R U . . .
C19B C 0.7332(3) -0.1191(3) 0.42526(18) 0.0252(8) Uani 1 1 d . . . . .
C20B C 0.7109(4) -0.2080(3) 0.4618(2) 0.0342(10) Uani 1 1 d . . . . .
H20B H 0.6256 -0.2065 0.4601 0.041 Uiso 1 1 calc R U . . .
C21B C 0.8101(4) -0.2985(3) 0.5005(2) 0.0358(10) Uani 1 1 d . . . . .
H21B H 0.7926 -0.3585 0.5245 0.043 Uiso 1 1 calc R U . . .
C22B C 0.9354(4) -0.3022(3) 0.5045(2) 0.0319(9) Uani 1 1 d . . . . .
C23B C 0.9591(4) -0.2146(3) 0.4674(2) 0.0343(10) Uani 1 1 d . . . . .
H23B H 1.0445 -0.2163 0.4693 0.041 Uiso 1 1 calc R U . . .
C24B C 0.8599(3) -0.1247(3) 0.4277(2) 0.0312(9) Uani 1 1 d . . . . .
H24B H 0.8786 -0.0663 0.4020 0.037 Uiso 1 1 calc R U . . .
C25B C 1.0357(4) -0.3915(3) 0.5497(2) 0.0358(10) Uani 1 1 d . . . . .
C26B C 1.1160(4) -0.4598(3) 0.5909(2) 0.0344(10) Uani 1 1 d . . . . .
C27B C 1.2148(4) -0.5359(3) 0.6420(2) 0.0345(10) Uani 1 1 d . . . . .
C28B C 1.2327(4) -0.6460(3) 0.6635(2) 0.0330(9) Uani 1 1 d . . . . .
H28B H 1.1770 -0.6728 0.6450 0.040 Uiso 1 1 calc R U . . .
C29B C 1.3308(4) -0.7171(3) 0.7114(2) 0.0335(10) Uani 1 1 d . . . . .
H29B H 1.3439 -0.7929 0.7246 0.040 Uiso 1 1 calc R U . . .
C30B C 1.4101(4) -0.6777(3) 0.7403(2) 0.0323(9) Uani 1 1 d . . . . .
C31B C 1.3924(4) -0.5679(3) 0.7202(2) 0.0429(11) Uani 1 1 d . . . . .
H31B H 1.4451 -0.5399 0.7403 0.051 Uiso 1 1 calc R U . . .
C32B C 1.2965(4) -0.4989(3) 0.6702(2) 0.0447(12) Uani 1 1 d . . . . .
H32B H 1.2868 -0.4244 0.6550 0.054 Uiso 1 1 calc R U . . .
C34B C 1.5733(4) -0.7102(4) 0.8244(2) 0.0473(12) Uani 1 1 d . . . . .
H34D H 1.6285 -0.6853 0.7928 0.071 Uiso 1 1 calc R U . . .
H34E H 1.6288 -0.7687 0.8610 0.071 Uiso 1 1 calc R U . . .
H34F H 1.5110 -0.6467 0.8440 0.071 Uiso 1 1 calc R U . . .
N1B N 0.1775(3) 0.2102(2) 0.31298(15) 0.0228(7) Uani 1 1 d . . . . .
N8B N 0.4204(3) 0.1582(2) 0.30783(14) 0.0207(6) Uani 1 1 d . . . . .
N18B N 0.4327(3) 0.2989(2) 0.21013(15) 0.0223(7) Uani 1 1 d . . . . .
O33B O 1.5023(2) -0.7539(2) 0.78833(14) 0.0388(7) Uani 1 1 d . . . . .
C1C C 0.6224(4) 0.3080(3) 0.5169(2) 0.0397(11) Uani 1 1 d . . . . .
F1C F 0.6458(3) 0.2541(2) 0.58170(13) 0.0668(9) Uani 1 1 d . . . . .
F2C F 0.4956(2) 0.3783(2) 0.51214(14) 0.0571(7) Uani 1 1 d . . . . .
F3C F 0.6920(3) 0.3687(2) 0.50730(16) 0.0676(8) Uani 1 1 d . . . . .
O1C O 0.6399(3) 0.2811(2) 0.39180(14) 0.0391(7) Uani 1 1 d . . . . .
O2C O 0.7982(2) 0.1385(2) 0.47595(15) 0.0441(8) Uani 1 1 d . . . . .
O3C O 0.5730(3) 0.1602(2) 0.47438(15) 0.0407(7) Uani 1 1 d . . . . .
S1C S 0.66320(9) 0.21099(8) 0.45781(5) 0.0299(2) Uani 1 1 d . . . . .
C1D C 0.1141(4) 0.7736(3) 0.0774(2) 0.0376(10) Uani 1 1 d . . . . .
F1D F -0.0148(2) 0.8195(2) 0.06179(14) 0.0546(7) Uani 1 1 d . . . . .
F2D F 0.1571(2) 0.85351(19) 0.05968(13) 0.0474(6) Uani 1 1 d . . . . .
F3D F 0.1278(2) 0.7446(2) 0.14567(13) 0.0546(7) Uani 1 1 d . . . . .
O1D O 0.1643(3) 0.6986(2) -0.03427(14) 0.0375(7) Uani 1 1 d . . . . .
O2D O 0.3365(2) 0.6221(2) 0.05395(15) 0.0443(8) Uani 1 1 d . . . . .
O3D O 0.1498(3) 0.5747(2) 0.06647(15) 0.0444(7) Uani 1 1 d . . . . .
S1D S 0.20157(9) 0.65352(8) 0.03663(5) 0.0302(2) 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
Fe1 N8A 1.879(2) . ?
Fe1 N8B 1.885(2) . ?
Fe1 N18A 1.971(3) . ?
Fe1 N1A 1.974(3) . ?
Fe1 N18B 1.981(3) . ?
Fe1 N1B 1.988(3) . ?
C2A N1A 1.348(4) . ?
C2A C3A 1.373(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.383(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.383(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.384(5) . ?
C5A H5A 0.9500 . ?
C6A N1A 1.371(4) . ?
C6A C7A 1.465(5) . ?
C7A N8A 1.353(4) . ?
C7A C12A 1.390(4) . ?
C9A N8A 1.352(4) . ?
C9A C10A 1.383(4) . ?
C9A C13A 1.473(5) . ?
C10A C11A 1.396(5) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.409(5) . ?
C11A C19A 1.485(4) . ?
C12A H12A 0.9500 . ?
C13A N18A 1.371(4) . ?
C13A C14A 1.372(5) . ?
C14A C15A 1.383(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.373(5) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.375(5) . ?
C16A H16A 0.9500 . ?
C17A N18A 1.348(4) . ?
C17A H17A 0.9500 . ?
C19A C24A 1.390(5) . ?
C19A C20A 1.390(5) . ?
C20A C21A 1.383(5) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.396(5) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.396(5) . ?
C22A C25A 1.434(4) . ?
C23A C24A 1.383(4) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.203(5) . ?
C26A C27A 1.448(5) . ?
C27A C32A 1.387(5) . ?
C27A C28A 1.391(5) . ?
C28A C29A 1.385(5) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.381(5) . ?
C29A H29A 0.9500 . ?
C30A O33A 1.377(4) . ?
C30A C31A 1.393(5) . ?
C31A C32A 1.387(5) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C34A O33A 1.433(5) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C2B N1B 1.346(4) . ?
C2B C3B 1.376(5) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.392(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.386(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.378(5) . ?
C5B H5B 0.9500 . ?
C6B N1B 1.371(4) . ?
C6B C7B 1.466(5) . ?
C7B N8B 1.352(4) . ?
C7B C12B 1.384(4) . ?
C9B N8B 1.349(4) . ?
C9B C10B 1.381(4) . ?
C9B C13B 1.471(5) . ?
C10B C11B 1.400(5) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.404(5) . ?
C11B C19B 1.496(4) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.375(5) . ?
C13B N18B 1.375(4) . ?
C14B C15B 1.376(5) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.378(5) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.374(5) . ?
C16B H16B 0.9500 . ?
C17B N18B 1.343(4) . ?
C17B H17B 0.9500 . ?
C19B C20B 1.392(5) . ?
C19B C24B 1.394(5) . ?
C20B C21B 1.382(5) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.390(5) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.389(5) . ?
C22B C25B 1.442(5) . ?
C23B C24B 1.387(5) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.194(5) . ?
C26B C27B 1.443(5) . ?
C27B C32B 1.382(6) . ?
C27B C28B 1.387(5) . ?
C28B C29B 1.383(5) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.390(5) . ?
C29B H29B 0.9500 . ?
C30B O33B 1.369(4) . ?
C30B C31B 1.382(5) . ?
C31B C32B 1.389(5) . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
C34B O33B 1.438(5) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C1C F3C 1.329(5) . ?
C1C F2C 1.333(4) . ?
C1C F1C 1.342(5) . ?
C1C S1C 1.809(4) . ?
O1C S1C 1.438(3) . ?
O2C S1C 1.433(3) . ?
O3C S1C 1.436(3) . ?
C1D F2D 1.335(5) . ?
C1D F1D 1.337(4) . ?
C1D F3D 1.345(5) . ?
C1D S1D 1.810(4) . ?
O1D S1D 1.439(3) . ?
O2D S1D 1.429(3) . ?
O3D S1D 1.437(3) . ?

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
N8A Fe1 N8B 176.51(13) . . ?
N8A Fe1 N18A 80.87(11) . . ?
N8B Fe1 N18A 100.36(11) . . ?
N8A Fe1 N1A 80.90(11) . . ?
N8B Fe1 N1A 97.99(11) . . ?
N18A Fe1 N1A 161.60(11) . . ?
N8A Fe1 N18B 102.66(12) . . ?
N8B Fe1 N18B 80.68(12) . . ?
N18A Fe1 N18B 88.22(12) . . ?
N1A Fe1 N18B 93.37(12) . . ?
N8A Fe1 N1B 95.66(12) . . ?
N8B Fe1 N1B 81.01(12) . . ?
N18A Fe1 N1B 94.42(12) . . ?
N1A Fe1 N1B 89.81(12) . . ?
N18B Fe1 N1B 161.68(10) . . ?
N1A C2A C3A 122.8(3) . . ?
N1A C2A H2A 118.6 . . ?
C3A C2A H2A 118.6 . . ?
C2A C3A C4A 119.3(3) . . ?
C2A C3A H3A 120.3 . . ?
C4A C3A H3A 120.3 . . ?
C3A C4A C5A 119.0(4) . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A H4A 120.5 . . ?
C4A C5A C6A 119.5(3) . . ?
C4A C5A H5A 120.3 . . ?
C6A C5A H5A 120.3 . . ?
N1A C6A C5A 121.6(3) . . ?
N1A C6A C7A 113.1(3) . . ?
C5A C6A C7A 125.3(3) . . ?
N8A C7A C12A 121.0(3) . . ?
N8A C7A C6A 111.5(3) . . ?
C12A C7A C6A 127.5(3) . . ?
N8A C9A C10A 121.2(3) . . ?
N8A C9A C13A 111.2(3) . . ?
C10A C9A C13A 127.6(3) . . ?
C9A C10A C11A 119.9(3) . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A H10A 120.1 . . ?
C10A C11A C12A 118.2(3) . . ?
C10A C11A C19A 121.6(3) . . ?
C12A C11A C19A 120.2(3) . . ?
C7A C12A C11A 119.3(3) . . ?
C7A C12A H12A 120.3 . . ?
C11A C12A H12A 120.3 . . ?
N18A C13A C14A 122.3(3) . . ?
N18A C13A C9A 112.8(3) . . ?
C14A C13A C9A 124.9(3) . . ?
C13A C14A C15A 119.1(3) . . ?
C13A C14A H14A 120.5 . . ?
C15A C14A H14A 120.5 . . ?
C16A C15A C14A 119.2(4) . . ?
C16A C15A H15A 120.4 . . ?
C14A C15A H15A 120.4 . . ?
C15A C16A C17A 119.5(3) . . ?
C15A C16A H16A 120.2 . . ?
C17A C16A H16A 120.2 . . ?
N18A C17A C16A 122.5(3) . . ?
N18A C17A H17A 118.8 . . ?
C16A C17A H17A 118.8 . . ?
C24A C19A C20A 118.1(3) . . ?
C24A C19A C11A 121.3(3) . . ?
C20A C19A C11A 120.6(3) . . ?
C21A C20A C19A 121.3(3) . . ?
C21A C20A H20A 119.3 . . ?
C19A C20A H20A 119.3 . . ?
C20A C21A C22A 120.4(3) . . ?
C20A C21A H21A 119.8 . . ?
C22A C21A H21A 119.8 . . ?
C23A C22A C21A 118.3(3) . . ?
C23A C22A C25A 122.5(3) . . ?
C21A C22A C25A 119.1(3) . . ?
C24A C23A C22A 120.7(3) . . ?
C24A C23A H23A 119.7 . . ?
C22A C23A H23A 119.7 . . ?
C23A C24A C19A 121.1(3) . . ?
C23A C24A H24A 119.4 . . ?
C19A C24A H24A 119.4 . . ?
C26A C25A C22A 172.3(4) . . ?
C25A C26A C27A 176.4(4) . . ?
C32A C27A C28A 119.0(3) . . ?
C32A C27A C26A 121.0(3) . . ?
C28A C27A C26A 119.9(3) . . ?
C29A C28A C27A 120.9(4) . . ?
C29A C28A H28A 119.5 . . ?
C27A C28A H28A 119.5 . . ?
C30A C29A C28A 119.6(4) . . ?
C30A C29A H29A 120.2 . . ?
C28A C29A H29A 120.2 . . ?
O33A C30A C29A 124.7(3) . . ?
O33A C30A C31A 115.1(3) . . ?
C29A C30A C31A 120.2(3) . . ?
C32A C31A C30A 119.7(4) . . ?
C32A C31A H31A 120.1 . . ?
C30A C31A H31A 120.1 . . ?
C27A C32A C31A 120.5(4) . . ?
C27A C32A H32A 119.7 . . ?
C31A C32A H32A 119.7 . . ?
O33A C34A H34A 109.5 . . ?
O33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
O33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C2A N1A C6A 117.8(3) . . ?
C2A N1A Fe1 127.5(2) . . ?
C6A N1A Fe1 114.6(2) . . ?
C9A N8A C7A 120.3(3) . . ?
C9A N8A Fe1 119.7(2) . . ?
C7A N8A Fe1 119.6(2) . . ?
C17A N18A C13A 117.4(3) . . ?
C17A N18A Fe1 127.2(2) . . ?
C13A N18A Fe1 114.9(2) . . ?
C30A O33A C34A 116.5(3) . . ?
N1B C2B C3B 123.1(3) . . ?
N1B C2B H2B 118.4 . . ?
C3B C2B H2B 118.4 . . ?
C2B C3B C4B 119.2(3) . . ?
C2B C3B H3B 120.4 . . ?
C4B C3B H3B 120.4 . . ?
C5B C4B C3B 118.4(4) . . ?
C5B C4B H4B 120.8 . . ?
C3B C4B H4B 120.8 . . ?
C6B C5B C4B 119.8(3) . . ?
C6B C5B H5B 120.1 . . ?
C4B C5B H5B 120.1 . . ?
N1B C6B C5B 122.0(3) . . ?
N1B C6B C7B 113.7(3) . . ?
C5B C6B C7B 124.4(3) . . ?
N8B C7B C12B 121.1(3) . . ?
N8B C7B C6B 111.7(3) . . ?
C12B C7B C6B 127.1(3) . . ?
N8B C9B C10B 121.1(3) . . ?
N8B C9B C13B 111.4(3) . . ?
C10B C9B C13B 127.5(3) . . ?
C9B C10B C11B 119.8(3) . . ?
C9B C10B H10B 120.1 . . ?
C11B C10B H10B 120.1 . . ?
C10B C11B C12B 118.1(3) . . ?
C10B C11B C19B 121.4(3) . . ?
C12B C11B C19B 120.4(3) . . ?
C7B C12B C11B 119.5(3) . . ?
C7B C12B H12B 120.3 . . ?
C11B C12B H12B 120.3 . . ?
C14B C13B N18B 121.7(3) . . ?
C14B C13B C9B 125.3(3) . . ?
N18B C13B C9B 113.0(3) . . ?
C13B C14B C15B 119.7(3) . . ?
C13B C14B H14B 120.2 . . ?
C15B C14B H14B 120.2 . . ?
C14B C15B C16B 118.7(3) . . ?
C14B C15B H15B 120.7 . . ?
C16B C15B H15B 120.7 . . ?
C17B C16B C15B 119.9(3) . . ?
C17B C16B H16B 120.1 . . ?
C15B C16B H16B 120.1 . . ?
N18B C17B C16B 122.3(3) . . ?
N18B C17B H17B 118.9 . . ?
C16B C17B H17B 118.9 . . ?
C20B C19B C24B 118.0(3) . . ?
C20B C19B C11B 120.5(3) . . ?
C24B C19B C11B 121.5(3) . . ?
C21B C20B C19B 121.4(4) . . ?
C21B C20B H20B 119.3 . . ?
C19B C20B H20B 119.3 . . ?
C20B C21B C22B 120.5(4) . . ?
C20B C21B H21B 119.8 . . ?
C22B C21B H21B 119.8 . . ?
C23B C22B C21B 118.6(3) . . ?
C23B C22B C25B 120.9(3) . . ?
C21B C22B C25B 120.4(4) . . ?
C24B C23B C22B 120.9(3) . . ?
C24B C23B H23B 119.5 . . ?
C22B C23B H23B 119.5 . . ?
C23B C24B C19B 120.6(4) . . ?
C23B C24B H24B 119.7 . . ?
C19B C24B H24B 119.7 . . ?
C26B C25B C22B 174.8(4) . . ?
C25B C26B C27B 175.8(4) . . ?
C32B C27B C28B 118.4(3) . . ?
C32B C27B C26B 119.1(3) . . ?
C28B C27B C26B 122.5(4) . . ?
C29B C28B C27B 120.7(4) . . ?
C29B C28B H28B 119.6 . . ?
C27B C28B H28B 119.6 . . ?
C28B C29B C30B 120.1(3) . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
O33B C30B C31B 124.5(3) . . ?
O33B C30B C29B 115.6(3) . . ?
C31B C30B C29B 119.9(3) . . ?
C30B C31B C32B 119.1(4) . . ?
C30B C31B H31B 120.5 . . ?
C32B C31B H31B 120.5 . . ?
C27B C32B C31B 121.7(4) . . ?
C27B C32B H32B 119.1 . . ?
C31B C32B H32B 119.1 . . ?
O33B C34B H34D 109.5 . . ?
O33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
O33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C2B N1B C6B 117.5(3) . . ?
C2B N1B Fe1 128.4(2) . . ?
C6B N1B Fe1 114.0(2) . . ?
C9B N8B C7B 120.4(3) . . ?
C9B N8B Fe1 120.0(2) . . ?
C7B N8B Fe1 119.5(2) . . ?
C17B N18B C13B 117.8(3) . . ?
C17B N18B Fe1 127.4(2) . . ?
C13B N18B Fe1 114.6(2) . . ?
C30B O33B C34B 115.7(3) . . ?
F3C C1C F2C 107.9(3) . . ?
F3C C1C F1C 107.3(3) . . ?
F2C C1C F1C 105.8(4) . . ?
F3C C1C S1C 111.8(3) . . ?
F2C C1C S1C 112.4(3) . . ?
F1C C1C S1C 111.3(3) . . ?
O2C S1C O3C 114.96(17) . . ?
O2C S1C O1C 115.13(18) . . ?
O3C S1C O1C 114.99(16) . . ?
O2C S1C C1C 102.87(18) . . ?
O3C S1C C1C 102.4(2) . . ?
O1C S1C C1C 104.03(18) . . ?
F2D C1D F1D 107.5(3) . . ?
F2D C1D F3D 107.2(3) . . ?
F1D C1D F3D 106.7(3) . . ?
F2D C1D S1D 112.3(3) . . ?
F1D C1D S1D 111.8(3) . . ?
F3D C1D S1D 111.1(3) . . ?
O2D S1D O3D 115.24(17) . . ?
O2D S1D O1D 114.81(18) . . ?
O3D S1D O1D 114.31(17) . . ?
O2D S1D C1D 103.97(18) . . ?
O3D S1D C1D 103.64(19) . . ?
O1D S1D C1D 102.63(17) . . ?

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
N1A C2A C3A C4A -0.4(6) . . . . ?
C2A C3A C4A C5A 0.9(6) . . . . ?
C3A C4A C5A C6A -0.2(6) . . . . ?
C4A C5A C6A N1A -1.1(6) . . . . ?
C4A C5A C6A C7A -178.7(4) . . . . ?
N1A C6A C7A N8A 2.5(4) . . . . ?
C5A C6A C7A N8A -179.7(3) . . . . ?
N1A C6A C7A C12A -176.5(3) . . . . ?
C5A C6A C7A C12A 1.3(6) . . . . ?
N8A C9A C10A C11A -1.7(5) . . . . ?
C13A C9A C10A C11A 178.4(4) . . . . ?
C9A C10A C11A C12A 0.7(5) . . . . ?
C9A C10A C11A C19A -178.3(3) . . . . ?
N8A C7A C12A C11A -2.1(5) . . . . ?
C6A C7A C12A C11A 176.8(3) . . . . ?
C10A C11A C12A C7A 1.1(5) . . . . ?
C19A C11A C12A C7A -179.9(3) . . . . ?
N8A C9A C13A N18A -7.2(4) . . . . ?
C10A C9A C13A N18A 172.8(4) . . . . ?
N8A C9A C13A C14A 170.5(4) . . . . ?
C10A C9A C13A C14A -9.6(6) . . . . ?
N18A C13A C14A C15A 0.9(6) . . . . ?
C9A C13A C14A C15A -176.5(4) . . . . ?
C13A C14A C15A C16A 0.4(6) . . . . ?
C14A C15A C16A C17A -1.2(7) . . . . ?
C15A C16A C17A N18A 0.6(7) . . . . ?
C10A C11A C19A C24A 27.3(6) . . . . ?
C12A C11A C19A C24A -151.7(4) . . . . ?
C10A C11A C19A C20A -153.9(4) . . . . ?
C12A C11A C19A C20A 27.1(5) . . . . ?
C24A C19A C20A C21A 1.5(6) . . . . ?
C11A C19A C20A C21A -177.3(4) . . . . ?
C19A C20A C21A C22A 0.3(6) . . . . ?
C20A C21A C22A C23A -2.0(6) . . . . ?
C20A C21A C22A C25A 176.7(4) . . . . ?
C21A C22A C23A C24A 1.9(6) . . . . ?
C25A C22A C23A C24A -176.8(4) . . . . ?
C22A C23A C24A C19A -0.1(6) . . . . ?
C20A C19A C24A C23A -1.6(6) . . . . ?
C11A C19A C24A C23A 177.2(4) . . . . ?
C32A C27A C28A C29A -0.3(6) . . . . ?
C26A C27A C28A C29A -176.0(4) . . . . ?
C27A C28A C29A C30A 0.7(6) . . . . ?
C28A C29A C30A O33A 178.8(4) . . . . ?
C28A C29A C30A C31A -0.9(6) . . . . ?
O33A C30A C31A C32A -179.1(3) . . . . ?
C29A C30A C31A C32A 0.7(6) . . . . ?
C28A C27A C32A C31A 0.0(6) . . . . ?
C26A C27A C32A C31A 175.7(4) . . . . ?
C30A C31A C32A C27A -0.2(6) . . . . ?
C3A C2A N1A C6A -0.9(5) . . . . ?
C3A C2A N1A Fe1 177.3(3) . . . . ?
C5A C6A N1A C2A 1.6(5) . . . . ?
C7A C6A N1A C2A 179.5(3) . . . . ?
C5A C6A N1A Fe1 -176.8(3) . . . . ?
C7A C6A N1A Fe1 1.1(4) . . . . ?
C10A C9A N8A C7A 0.7(5) . . . . ?
C13A C9A N8A C7A -179.4(3) . . . . ?
C10A C9A N8A Fe1 -171.7(3) . . . . ?
C13A C9A N8A Fe1 8.2(4) . . . . ?
C12A C7A N8A C9A 1.2(5) . . . . ?
C6A C7A N8A C9A -177.8(3) . . . . ?
C12A C7A N8A Fe1 173.7(3) . . . . ?
C6A C7A N8A Fe1 -5.4(4) . . . . ?
N18A Fe1 N8A C9A -5.2(3) . . . . ?
N1A Fe1 N8A C9A 177.3(3) . . . . ?
N18B Fe1 N8A C9A -91.3(3) . . . . ?
N1B Fe1 N8A C9A 88.4(3) . . . . ?
N18A Fe1 N8A C7A -177.6(3) . . . . ?
N1A Fe1 N8A C7A 4.8(3) . . . . ?
N18B Fe1 N8A C7A 96.3(3) . . . . ?
N1B Fe1 N8A C7A -84.1(3) . . . . ?
C16A C17A N18A C13A 0.7(6) . . . . ?
C16A C17A N18A Fe1 172.5(3) . . . . ?
C14A C13A N18A C17A -1.4(5) . . . . ?
C9A C13A N18A C17A 176.3(3) . . . . ?
C14A C13A N18A Fe1 -174.3(3) . . . . ?
C9A C13A N18A Fe1 3.4(4) . . . . ?
C29A C30A O33A C34A 3.2(6) . . . . ?
C31A C30A O33A C34A -177.1(4) . . . . ?
N1B C2B C3B C4B 1.1(6) . . . . ?
C2B C3B C4B C5B -0.4(6) . . . . ?
C3B C4B C5B C6B -0.1(6) . . . . ?
C4B C5B C6B N1B 0.0(6) . . . . ?
C4B C5B C6B C7B -178.8(4) . . . . ?
N1B C6B C7B N8B 0.4(4) . . . . ?
C5B C6B C7B N8B 179.3(3) . . . . ?
N1B C6B C7B C12B -178.5(3) . . . . ?
C5B C6B C7B C12B 0.4(6) . . . . ?
N8B C9B C10B C11B 0.0(5) . . . . ?
C13B C9B C10B C11B -179.4(3) . . . . ?
C9B C10B C11B C12B -0.9(5) . . . . ?
C9B C10B C11B C19B 179.8(3) . . . . ?
N8B C7B C12B C11B -1.3(5) . . . . ?
C6B C7B C12B C11B 177.6(3) . . . . ?
C10B C11B C12B C7B 1.5(5) . . . . ?
C19B C11B C12B C7B -179.2(3) . . . . ?
N8B C9B C13B C14B 174.0(3) . . . . ?
C10B C9B C13B C14B -6.6(6) . . . . ?
N8B C9B C13B N18B -5.4(4) . . . . ?
C10B C9B C13B N18B 174.0(3) . . . . ?
N18B C13B C14B C15B -1.0(6) . . . . ?
C9B C13B C14B C15B 179.7(4) . . . . ?
C13B C14B C15B C16B 0.5(6) . . . . ?
C14B C15B C16B C17B 0.7(6) . . . . ?
C15B C16B C17B N18B -1.5(6) . . . . ?
C10B C11B C19B C20B -163.0(4) . . . . ?
C12B C11B C19B C20B 17.7(5) . . . . ?
C10B C11B C19B C24B 16.2(5) . . . . ?
C12B C11B C19B C24B -163.1(4) . . . . ?
C24B C19B C20B C21B 1.2(6) . . . . ?
C11B C19B C20B C21B -179.6(4) . . . . ?
C19B C20B C21B C22B 0.8(6) . . . . ?
C20B C21B C22B C23B -1.7(6) . . . . ?
C20B C21B C22B C25B 174.3(4) . . . . ?
C21B C22B C23B C24B 0.7(6) . . . . ?
C25B C22B C23B C24B -175.3(4) . . . . ?
C22B C23B C24B C19B 1.3(6) . . . . ?
C20B C19B C24B C23B -2.2(6) . . . . ?
C11B C19B C24B C23B 178.6(4) . . . . ?
C32B C27B C28B C29B -0.6(7) . . . . ?
C26B C27B C28B C29B 178.4(4) . . . . ?
C27B C28B C29B C30B 2.0(6) . . . . ?
C28B C29B C30B O33B 178.6(4) . . . . ?
C28B C29B C30B C31B -1.1(7) . . . . ?
O33B C30B C31B C32B 179.1(4) . . . . ?
C29B C30B C31B C32B -1.2(7) . . . . ?
C28B C27B C32B C31B -1.8(7) . . . . ?
C26B C27B C32B C31B 179.2(4) . . . . ?
C30B C31B C32B C27B 2.6(7) . . . . ?
C3B C2B N1B C6B -1.2(5) . . . . ?
C3B C2B N1B Fe1 175.7(3) . . . . ?
C5B C6B N1B C2B 0.6(5) . . . . ?
C7B C6B N1B C2B 179.6(3) . . . . ?
C5B C6B N1B Fe1 -176.7(3) . . . . ?
C7B C6B N1B Fe1 2.2(4) . . . . ?
C10B C9B N8B C7B 0.4(5) . . . . ?
C13B C9B N8B C7B 179.8(3) . . . . ?
C10B C9B N8B Fe1 -175.2(3) . . . . ?
C13B C9B N8B Fe1 4.3(4) . . . . ?
C12B C7B N8B C9B 0.3(5) . . . . ?
C6B C7B N8B C9B -178.7(3) . . . . ?
C12B C7B N8B Fe1 175.8(3) . . . . ?
C6B C7B N8B Fe1 -3.1(4) . . . . ?
N18A Fe1 N8B C9B -88.1(3) . . . . ?
N1A Fe1 N8B C9B 90.5(3) . . . . ?
N18B Fe1 N8B C9B -1.6(3) . . . . ?
N1B Fe1 N8B C9B 179.0(3) . . . . ?
N18A Fe1 N8B C7B 96.4(3) . . . . ?
N1A Fe1 N8B C7B -85.1(3) . . . . ?
N18B Fe1 N8B C7B -177.2(3) . . . . ?
N1B Fe1 N8B C7B 3.5(3) . . . . ?
C16B C17B N18B C13B 1.0(5) . . . . ?
C16B C17B N18B Fe1 175.7(3) . . . . ?
C14B C13B N18B C17B 0.3(5) . . . . ?
C9B C13B N18B C17B 179.7(3) . . . . ?
C14B C13B N18B Fe1 -175.1(3) . . . . ?
C9B C13B N18B Fe1 4.3(4) . . . . ?
C31B C30B O33B C34B 7.2(6) . . . . ?
C29B C30B O33B C34B -172.5(4) . . . . ?
F3C C1C S1C O2C 63.7(3) . . . . ?
F2C C1C S1C O2C -174.8(3) . . . . ?
F1C C1C S1C O2C -56.4(3) . . . . ?
F3C C1C S1C O3C -176.8(3) . . . . ?
F2C C1C S1C O3C -55.2(3) . . . . ?
F1C C1C S1C O3C 63.2(3) . . . . ?
F3C C1C S1C O1C -56.7(3) . . . . ?
F2C C1C S1C O1C 64.8(3) . . . . ?
F1C C1C S1C O1C -176.8(3) . . . . ?
F2D C1D S1D O2D 54.2(3) . . . . ?
F1D C1D S1D O2D 175.2(3) . . . . ?
F3D C1D S1D O2D -65.8(3) . . . . ?
F2D C1D S1D O3D 175.1(3) . . . . ?
F1D C1D S1D O3D -64.0(3) . . . . ?
F3D C1D S1D O3D 55.1(3) . . . . ?
F2D C1D S1D O1D -65.7(3) . . . . ?
F1D C1D S1D O1D 55.2(3) . . . . ?
F3D C1D S1D O1D 174.3(3) . . . . ?

_refine_diff_density_max         0.423
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1008273'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-2013
_chemical_formula_moiety         
'C60 H42 N6 O2 Zn, 2(Cl O4), 1.83(C2 H3 N), 0.17(C H2 Cl2)'
_chemical_formula_sum            'C63.83 H47.83 Cl2.34 N7.83 O10 Zn'
_chemical_formula_weight         1232.65

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'
Cl Cl 0.3639 0.7018 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0650(3)
_cell_length_b                   13.7517(7)
_cell_length_c                   23.0439(9)
_cell_angle_alpha                84.220(4)
_cell_angle_beta                 79.057(3)
_cell_angle_gamma                87.837(4)
_cell_volume                     2805.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123.0(1)
_cell_measurement_reflns_used    6113
_cell_measurement_theta_min      3.6380
_cell_measurement_theta_max      73.4530

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             1270.7
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    2.212
_shelx_estimated_absorpt_T_min   0.504
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87809
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      123.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_reflns_number            15789
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.231
_diffrn_reflns_theta_max         67.746
_diffrn_reflns_theta_full        67.750
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             10005
_reflns_number_gt                7951
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_molecular_graphics    
;
 Mercury CSD 3.3 (Macrae et al., 2008)
 &
 Persistence of Vision Pty. Ltd. (2004)
    Persistence of Vision Raytracer (Version 3.6)
    [Computer software].
      Retrieved from http://www.povray.org/download/
;

_refine_special_details          
;
 Perchlorate anions were modelled as disordered over two positions each.Their
 geometries were restrained to be tetrahedral, with Cl...O 1,2- (DFIX) and
 O...Cl...O 1,3-distances (DANG) tied to a free variable which was allowed to
 refine freely and converged to 1.4288(19). Their occupancies were allowed to
 also refine freely, converging to 0.818(4) and 0.758(5) respectively for major
 disorder components.
 
 One of the acetonitrile molecules was partially substituted by a
 dichloromethane molecule. Its geometry was restrained to be the same (SAME) as
 that of a well-ordered acetonitrile molecule also present in the structure
 while its occupancy was allowed to refine freely and converged to 0.832(4).
 The C-Cl bond lengths of the dichloromethane component were made equal (SADI).
 
 ADP's of perchlorate anions and the disordered acetonitrile/dichloromethane
 were restrained (RIGU, SIMU).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1042P)²+2.0726P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10005
_refine_ls_number_parameters     891
_refine_ls_number_restraints     506
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1829
_refine_ls_wR_factor_gt          0.1667
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.46506(5) 0.50050(3) 0.24989(2) 0.03155(15) Uani 1 1 d . . . . .
C2A C 0.1446(4) 0.5592(3) 0.22153(16) 0.0372(8) Uani 1 1 d . . . . .
H2A H 0.1770 0.5259 0.1870 0.045 Uiso 1 1 calc R U . . .
C3A C 0.0003(4) 0.5997(3) 0.23147(17) 0.0403(8) Uani 1 1 d . . . . .
H3A H -0.0645 0.5948 0.2040 0.048 Uiso 1 1 calc R U . . .
C4A C -0.0476(4) 0.6473(3) 0.28216(16) 0.0402(8) Uani 1 1 d . . . . .
H4A H -0.1448 0.6770 0.2896 0.048 Uiso 1 1 calc R U . . .
C5A C 0.0491(4) 0.6510(3) 0.32185(15) 0.0363(7) Uani 1 1 d . . . . .
H5A H 0.0182 0.6818 0.3574 0.044 Uiso 1 1 calc R U . . .
C6A C 0.1910(4) 0.6093(2) 0.30882(14) 0.0324(7) Uani 1 1 d . . . . .
C7A C 0.3023(4) 0.6077(2) 0.34936(14) 0.0318(7) Uani 1 1 d . . . . .
C9A C 0.5361(4) 0.5470(2) 0.36507(14) 0.0318(7) Uani 1 1 d . . . . .
C10A C 0.5207(4) 0.5923(3) 0.41651(15) 0.0353(7) Uani 1 1 d . . . . .
H10A H 0.5986 0.5859 0.4391 0.042 Uiso 1 1 calc R U . . .
C11A C 0.3916(4) 0.6478(2) 0.43579(14) 0.0334(7) Uani 1 1 d . . . . .
C12A C 0.2793(4) 0.6539(3) 0.40143(15) 0.0348(7) Uani 1 1 d . . . . .
H12A H 0.1883 0.6891 0.4135 0.042 Uiso 1 1 calc R U . . .
C13A C 0.6677(4) 0.4850(2) 0.34134(14) 0.0322(7) Uani 1 1 d . . . . .
C14A C 0.7837(4) 0.4596(3) 0.37103(15) 0.0362(7) Uani 1 1 d . . . . .
H14A H 0.7840 0.4824 0.4086 0.043 Uiso 1 1 calc R U . . .
C15A C 0.9002(4) 0.4001(3) 0.34544(16) 0.0417(8) Uani 1 1 d . . . . .
H15A H 0.9803 0.3808 0.3656 0.050 Uiso 1 1 calc R U . . .
C16A C 0.8985(4) 0.3691(3) 0.29016(16) 0.0403(8) Uani 1 1 d . . . . .
H16A H 0.9771 0.3287 0.2716 0.048 Uiso 1 1 calc R U . . .
C17A C 0.7785(4) 0.3990(3) 0.26289(16) 0.0374(8) Uani 1 1 d . . . . .
H17A H 0.7773 0.3787 0.2248 0.045 Uiso 1 1 calc R U . . .
C19A C 0.3738(4) 0.6990(3) 0.49063(15) 0.0371(8) Uani 1 1 d . . . . .
C20A C 0.2559(5) 0.7650(3) 0.50658(17) 0.0449(9) Uani 1 1 d . . . . .
H20A H 0.1844 0.7786 0.4814 0.054 Uiso 1 1 calc R U . . .
C21A C 0.2404(5) 0.8111(3) 0.55797(18) 0.0487(9) Uani 1 1 d . . . . .
H21A H 0.1574 0.8545 0.5681 0.058 Uiso 1 1 calc R U . . .
C22A C 0.3447(5) 0.7948(3) 0.59491(16) 0.0429(8) Uani 1 1 d . . . . .
C23A C 0.4638(5) 0.7300(3) 0.57894(18) 0.0511(10) Uani 1 1 d . . . . .
H23A H 0.5370 0.7181 0.6035 0.061 Uiso 1 1 calc R U . . .
C24A C 0.4770(5) 0.6832(3) 0.52831(17) 0.0473(9) Uani 1 1 d . . . . .
H24A H 0.5588 0.6388 0.5188 0.057 Uiso 1 1 calc R U . . .
C25A C 0.3313(5) 0.8374(3) 0.65003(18) 0.0476(9) Uani 1 1 d . . . . .
C26A C 0.3284(5) 0.8670(3) 0.69777(18) 0.0489(9) Uani 1 1 d . . . . .
C27A C 0.3332(5) 0.8984(3) 0.75496(18) 0.0497(10) Uani 1 1 d . . . . .
C28A C 0.2549(6) 0.8534(3) 0.8069(2) 0.0603(12) Uani 1 1 d . . . . .
H28A H 0.1886 0.8020 0.8058 0.072 Uiso 1 1 calc R U . . .
C29A C 0.2725(7) 0.8832(4) 0.8620(2) 0.0683(14) Uani 1 1 d . . . . .
H29A H 0.2184 0.8519 0.8980 0.082 Uiso 1 1 calc R U . . .
C30A C 0.3674(7) 0.9571(4) 0.8633(2) 0.0664(13) Uani 1 1 d . . . . .
C31A C 0.4461(6) 1.0021(4) 0.8119(2) 0.0669(13) Uani 1 1 d . . . . .
H31A H 0.5124 1.0533 0.8133 0.080 Uiso 1 1 calc R U . . .
C32A C 0.4298(6) 0.9738(3) 0.7584(2) 0.0580(11) Uani 1 1 d . . . . .
H32A H 0.4850 1.0058 0.7229 0.070 Uiso 1 1 calc R U . . .
C34A C 0.3036(9) 0.9551(6) 0.9682(3) 0.107(2) Uani 1 1 d . . . . .
H34A H 0.1981 0.9695 0.9659 0.161 Uiso 1 1 calc R U . . .
H34B H 0.3296 0.9867 1.0011 0.161 Uiso 1 1 calc R U . . .
H34C H 0.3191 0.8843 0.9749 0.161 Uiso 1 1 calc R U . . .
N1A N 0.2398(3) 0.5653(2) 0.25888(12) 0.0331(6) Uani 1 1 d . . . . .
N8A N 0.4283(3) 0.5563(2) 0.33173(12) 0.0310(6) Uani 1 1 d . . . . .
N18A N 0.6650(3) 0.4546(2) 0.28735(12) 0.0326(6) Uani 1 1 d . . . . .
O33A O 0.3958(6) 0.9909(3) 0.91457(16) 0.0936(13) Uani 1 1 d . . . . .
C2B C 0.2837(4) 0.3147(3) 0.31440(15) 0.0365(7) Uani 1 1 d . . . . .
H2B H 0.2693 0.3493 0.3488 0.044 Uiso 1 1 calc R U . . .
C3B C 0.2215(4) 0.2241(3) 0.31867(16) 0.0419(8) Uani 1 1 d . . . . .
H3B H 0.1647 0.1968 0.3552 0.050 Uiso 1 1 calc R U . . .
C4B C 0.2430(5) 0.1738(3) 0.26896(18) 0.0486(9) Uani 1 1 d . . . . .
H4B H 0.2023 0.1107 0.2708 0.058 Uiso 1 1 calc R U . . .
C5B C 0.3247(5) 0.2164(3) 0.21626(16) 0.0448(9) Uani 1 1 d . . . . .
H5B H 0.3401 0.1829 0.1815 0.054 Uiso 1 1 calc R U . . .
C6B C 0.3832(4) 0.3074(3) 0.21464(15) 0.0339(7) Uani 1 1 d . . . . .
C7B C 0.4702(4) 0.3600(2) 0.16025(14) 0.0320(7) Uani 1 1 d . . . . .
C9B C 0.6054(4) 0.5003(2) 0.12152(14) 0.0325(7) Uani 1 1 d . . . . .
C10B C 0.6406(4) 0.4675(3) 0.06588(15) 0.0363(7) Uani 1 1 d . . . . .
H10B H 0.7001 0.5058 0.0340 0.044 Uiso 1 1 calc R U . . .
C11B C 0.5873(4) 0.3768(3) 0.05704(15) 0.0358(7) Uani 1 1 d . . . . .
C12B C 0.4999(4) 0.3234(3) 0.10547(14) 0.0349(7) Uani 1 1 d . . . . .
H12B H 0.4611 0.2621 0.1007 0.042 Uiso 1 1 calc R U . . .
C13B C 0.6553(4) 0.5945(3) 0.13713(15) 0.0348(7) Uani 1 1 d . . . . .
C14B C 0.7588(4) 0.6538(3) 0.09819(17) 0.0423(8) Uani 1 1 d . . . . .
H14B H 0.8029 0.6344 0.0602 0.051 Uiso 1 1 calc R U . . .
C15B C 0.7963(5) 0.7414(3) 0.1158(2) 0.0492(9) Uani 1 1 d . . . . .
H15B H 0.8662 0.7832 0.0899 0.059 Uiso 1 1 calc R U . . .
C16B C 0.7311(4) 0.7673(3) 0.17137(19) 0.0469(9) Uani 1 1 d . . . . .
H16B H 0.7545 0.8275 0.1842 0.056 Uiso 1 1 calc R U . . .
C17B C 0.6302(4) 0.7036(3) 0.20831(18) 0.0409(8) Uani 1 1 d . . . . .
H17B H 0.5865 0.7208 0.2468 0.049 Uiso 1 1 calc R U . . .
C19B C 0.6258(4) 0.3358(3) -0.00070(15) 0.0367(8) Uani 1 1 d . . . . .
C20B C 0.5222(4) 0.2784(3) -0.02001(16) 0.0415(8) Uani 1 1 d . . . . .
H20B H 0.4245 0.2694 0.0033 0.050 Uiso 1 1 calc R U . . .
C21B C 0.5616(4) 0.2355(3) -0.07238(16) 0.0412(8) Uani 1 1 d . . . . .
H21B H 0.4914 0.1961 -0.0846 0.049 Uiso 1 1 calc R U . . .
C22B C 0.7037(4) 0.2494(3) -0.10759(16) 0.0419(8) Uani 1 1 d . . . . .
C23B C 0.8050(5) 0.3071(3) -0.08893(16) 0.0476(9) Uani 1 1 d . . . . .
H23B H 0.9018 0.3174 -0.1128 0.057 Uiso 1 1 calc R U . . .
C24B C 0.7673(4) 0.3497(3) -0.03628(16) 0.0443(9) Uani 1 1 d . . . . .
H24B H 0.8381 0.3888 -0.0242 0.053 Uiso 1 1 calc R U . . .
C25B C 0.7451(5) 0.2061(3) -0.16247(17) 0.0457(9) Uani 1 1 d . . . . .
C26B C 0.7816(5) 0.1702(3) -0.20879(17) 0.0471(9) Uani 1 1 d . . . . .
C27B C 0.8255(5) 0.1246(3) -0.26304(17) 0.0454(9) Uani 1 1 d . . . . .
C28B C 0.7293(5) 0.1281(3) -0.30334(17) 0.0476(9) Uani 1 1 d . . . . .
H28B H 0.6361 0.1627 -0.2953 0.057 Uiso 1 1 calc R U . . .
C29B C 0.7666(5) 0.0819(3) -0.35523(17) 0.0497(10) Uani 1 1 d . . . . .
H29B H 0.6999 0.0850 -0.3826 0.060 Uiso 1 1 calc R U . . .
C30B C 0.9021(5) 0.0314(3) -0.36638(17) 0.0478(10) Uani 1 1 d . . . . .
C31B C 1.0016(5) 0.0290(3) -0.32709(19) 0.0514(10) Uani 1 1 d . . . . .
H31B H 1.0952 -0.0049 -0.3355 0.062 Uiso 1 1 calc R U . . .
C32B C 0.9646(5) 0.0758(3) -0.27618(18) 0.0489(9) Uani 1 1 d . . . . .
H32B H 1.0335 0.0750 -0.2498 0.059 Uiso 1 1 calc R U . . .
C34B C 0.8372(7) -0.0334(4) -0.4503(2) 0.0716(15) Uani 1 1 d . . . . .
H34D H 0.7436 -0.0567 -0.4248 0.107 Uiso 1 1 calc R U . . .
H34E H 0.8753 -0.0814 -0.4785 0.107 Uiso 1 1 calc R U . . .
H34F H 0.8178 0.0292 -0.4722 0.107 Uiso 1 1 calc R U . . .
N1B N 0.3640(3) 0.3563(2) 0.26357(12) 0.0320(6) Uani 1 1 d . . . . .
N8B N 0.5210(3) 0.4473(2) 0.16747(11) 0.0304(6) Uani 1 1 d . . . . .
N18B N 0.5927(3) 0.6191(2) 0.19137(13) 0.0350(6) Uani 1 1 d . . . . .
O33B O 0.9466(4) -0.0206(2) -0.41431(13) 0.0619(8) Uani 1 1 d . . . . .
O1C O -0.0341(4) 0.4013(3) 0.4820(2) 0.0539(10) Uani 0.818(4) 1 d D U P A 1
O2C O 0.2183(4) 0.4241(2) 0.44122(15) 0.0552(9) Uani 0.818(4) 1 d D U P A 1
O3C O 0.1483(5) 0.3549(4) 0.54026(15) 0.0589(11) Uani 0.818(4) 1 d D U P A 1
O4C O 0.1277(5) 0.2661(3) 0.46118(18) 0.0578(11) Uani 0.818(4) 1 d D U P A 1
Cl1C Cl 0.11466(14) 0.36244(10) 0.48172(5) 0.0406(4) Uani 0.818(4) 1 d D U P A
1
O5C O -0.0292(18) 0.3723(16) 0.4903(11) 0.081(5) Uani 0.182(4) 1 d D U P A 2
O6C O 0.053(2) 0.2331(11) 0.5432(6) 0.082(4) Uani 0.182(4) 1 d D U P A 2
O7C O 0.186(2) 0.2874(15) 0.4487(6) 0.079(4) Uani 0.182(4) 1 d D U P A 2
O8C O 0.188(2) 0.3768(16) 0.5293(9) 0.083(5) Uani 0.182(4) 1 d D U P A 2
Cl2C Cl 0.0998(10) 0.3164(8) 0.5028(4) 0.085(2) Uani 0.182(4) 1 d D U P A 2
O1D O 0.1731(7) 0.3821(5) 0.0524(3) 0.129(2) Uani 0.758(5) 1 d D U P B 1
O2D O -0.0138(6) 0.4688(3) 0.1127(2) 0.0823(15) Uani 0.758(5) 1 d D U P B 1
O3D O 0.0962(6) 0.3248(4) 0.15045(19) 0.0905(17) Uani 0.758(5) 1 d D U P B 1
O4D O -0.0699(7) 0.3184(5) 0.0875(4) 0.122(2) Uani 0.758(5) 1 d D U P B 1
Cl1D Cl 0.0488(3) 0.37456(18) 0.09949(12) 0.0478(5) Uani 0.758(5) 1 d D U P B 1
O5D O 0.0419(16) 0.4298(9) 0.0390(5) 0.077(3) Uani 0.242(5) 1 d D U P B 2
O6D O 0.1576(17) 0.2859(10) 0.0678(7) 0.101(4) Uani 0.242(5) 1 d D U P B 2
O7D O -0.0803(14) 0.3271(12) 0.1186(6) 0.082(4) Uani 0.242(5) 1 d D U P B 2
O8D O 0.1298(19) 0.4122(12) 0.1295(6) 0.108(4) Uani 0.242(5) 1 d D U P B 2
Cl2D Cl 0.0625(11) 0.3651(7) 0.0894(4) 0.074(3) Uani 0.242(5) 1 d D U P B 2
C2S C 0.6524(6) 0.8433(3) 0.3794(2) 0.0574(11) Uani 1 1 d D . . . .
C3S C 0.6763(8) 0.8792(4) 0.4344(2) 0.0798(17) Uani 1 1 d D . . . .
H3S1 H 0.5803 0.8818 0.4622 0.120 Uiso 1 1 calc R U . . .
H3S2 H 0.7182 0.9449 0.4257 0.120 Uiso 1 1 calc R U . . .
H3S3 H 0.7465 0.8351 0.4521 0.120 Uiso 1 1 calc R U . . .
N1S N 0.6334(5) 0.8147(3) 0.33815(19) 0.0690(11) Uani 1 1 d D . . . .
C2T C 0.0675(9) -0.0045(5) 0.1046(3) 0.0746(17) Uani 0.832(4) 1 d D U P C 1
C3T C 0.1593(12) 0.0668(6) 0.1226(5) 0.107(3) Uani 0.832(4) 1 d D U P C 1
H3T1 H 0.2513 0.0348 0.1321 0.160 Uiso 0.832(4) 1 calc R U P C 1
H3T2 H 0.1031 0.0954 0.1576 0.160 Uiso 0.832(4) 1 calc R U P C 1
H3T3 H 0.1856 0.1185 0.0901 0.160 Uiso 0.832(4) 1 calc R U P C 1
N1T N 0.0096(8) -0.0566(5) 0.0903(3) 0.0903(19) Uani 0.832(4) 1 d D U P C 1
C1T C 0.163(2) 0.112(3) 0.0777(10) 0.106(5) Uani 0.168(4) 1 d D U P C 2
H1T1 H 0.0883 0.0676 0.1032 0.127 Uiso 0.168(4) 1 calc R U P C 2
H1T2 H 0.1522 0.1736 0.0968 0.127 Uiso 0.168(4) 1 calc R U P C 2
Cl1T Cl 0.0938(15) 0.1373(9) 0.0233(5) 0.110(4) Uani 0.168(4) 1 d D U P C 2
Cl2T Cl 0.3106(17) 0.0697(10) 0.0916(7) 0.128(4) Uani 0.168(4) 1 d D U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N8B 2.070(3) . ?
Zn1 N8A 2.071(3) . ?
Zn1 N1A 2.178(3) . ?
Zn1 N1B 2.185(3) . ?
Zn1 N18A 2.197(3) . ?
Zn1 N18B 2.219(3) . ?
C2A N1A 1.340(4) . ?
C2A C3A 1.390(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.387(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.387(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.381(5) . ?
C5A H5A 0.9500 . ?
C6A N1A 1.347(4) . ?
C6A C7A 1.498(5) . ?
C7A N8A 1.338(4) . ?
C7A C12A 1.391(4) . ?
C9A N8A 1.349(4) . ?
C9A C10A 1.376(5) . ?
C9A C13A 1.489(5) . ?
C10A C11A 1.397(5) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.399(5) . ?
C11A C19A 1.488(5) . ?
C12A H12A 0.9500 . ?
C13A N18A 1.357(4) . ?
C13A C14A 1.376(5) . ?
C14A C15A 1.388(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.386(5) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.386(5) . ?
C16A H16A 0.9500 . ?
C17A N18A 1.329(4) . ?
C17A H17A 0.9500 . ?
C19A C24A 1.389(5) . ?
C19A C20A 1.395(5) . ?
C20A C21A 1.380(5) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.386(6) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.392(6) . ?
C22A C25A 1.435(5) . ?
C23A C24A 1.372(5) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.206(6) . ?
C26A C27A 1.436(5) . ?
C27A C28A 1.372(6) . ?
C27A C32A 1.399(6) . ?
C28A C29A 1.411(6) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.363(8) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.365(8) . ?
C30A O33A 1.382(5) . ?
C31A C32A 1.365(6) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C34A O33A 1.408(8) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C2B N1B 1.342(4) . ?
C2B C3B 1.373(5) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.376(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.383(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.371(5) . ?
C5B H5B 0.9500 . ?
C6B N1B 1.350(4) . ?
C6B C7B 1.484(5) . ?
C7B N8B 1.339(4) . ?
C7B C12B 1.381(4) . ?
C9B N8B 1.347(4) . ?
C9B C10B 1.378(5) . ?
C9B C13B 1.488(5) . ?
C10B C11B 1.401(5) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.398(5) . ?
C11B C19B 1.473(4) . ?
C12B H12B 0.9500 . ?
C13B N18B 1.342(4) . ?
C13B C14B 1.394(5) . ?
C14B C15B 1.382(5) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.380(6) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.394(6) . ?
C16B H16B 0.9500 . ?
C17B N18B 1.338(4) . ?
C17B H17B 0.9500 . ?
C19B C24B 1.393(5) . ?
C19B C20B 1.409(5) . ?
C20B C21B 1.377(5) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.395(6) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.390(5) . ?
C22B C25B 1.432(5) . ?
C23B C24B 1.380(5) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.205(5) . ?
C26B C27B 1.436(5) . ?
C27B C28B 1.386(6) . ?
C27B C32B 1.401(6) . ?
C28B C29B 1.390(5) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.381(6) . ?
C29B H29B 0.9500 . ?
C30B O33B 1.365(5) . ?
C30B C31B 1.391(6) . ?
C31B C32B 1.374(5) . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
C34B O33B 1.434(6) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
O1C Cl1C 1.431(3) . ?
O2C Cl1C 1.429(3) . ?
O3C Cl1C 1.431(3) . ?
O4C Cl1C 1.445(3) . ?
O5C Cl2C 1.434(5) . ?
O6C Cl2C 1.425(5) . ?
O7C Cl2C 1.427(5) . ?
O8C Cl2C 1.432(5) . ?
O1D Cl1D 1.407(4) . ?
O2D Cl1D 1.432(4) . ?
O3D Cl1D 1.428(4) . ?
O4D Cl1D 1.431(4) . ?
O5D Cl2D 1.427(5) . ?
O6D Cl2D 1.432(5) . ?
O7D Cl2D 1.433(5) . ?
O8D Cl2D 1.418(5) . ?
C2S N1S 1.109(6) . ?
C2S C3S 1.461(6) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C2T N1T 1.019(8) . ?
C2T C3T 1.450(9) . ?
C3T H3T1 0.9800 . ?
C3T H3T2 0.9800 . ?
C3T H3T3 0.9800 . ?
C1T Cl1T 1.513(13) . ?
C1T Cl2T 1.513(13) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8B Zn1 N8A 175.11(11) . . ?
N8B Zn1 N1A 108.59(10) . . ?
N8A Zn1 N1A 75.55(10) . . ?
N8B Zn1 N1B 76.04(10) . . ?
N8A Zn1 N1B 107.01(10) . . ?
N1A Zn1 N1B 88.55(10) . . ?
N8B Zn1 N18A 100.55(10) . . ?
N8A Zn1 N18A 75.49(10) . . ?
N1A Zn1 N18A 150.71(10) . . ?
N1B Zn1 N18A 95.78(10) . . ?
N8B Zn1 N18B 74.93(10) . . ?
N8A Zn1 N18B 102.05(10) . . ?
N1A Zn1 N18B 99.47(11) . . ?
N1B Zn1 N18B 150.94(10) . . ?
N18A Zn1 N18B 90.70(11) . . ?
N1A C2A C3A 122.4(3) . . ?
N1A C2A H2A 118.8 . . ?
C3A C2A H2A 118.8 . . ?
C4A C3A C2A 118.9(3) . . ?
C4A C3A H3A 120.6 . . ?
C2A C3A H3A 120.6 . . ?
C3A C4A C5A 118.8(3) . . ?
C3A C4A H4A 120.6 . . ?
C5A C4A H4A 120.6 . . ?
C6A C5A C4A 118.9(3) . . ?
C6A C5A H5A 120.5 . . ?
C4A C5A H5A 120.5 . . ?
N1A C6A C5A 122.6(3) . . ?
N1A C6A C7A 114.4(3) . . ?
C5A C6A C7A 122.9(3) . . ?
N8A C7A C12A 121.7(3) . . ?
N8A C7A C6A 114.1(3) . . ?
C12A C7A C6A 124.2(3) . . ?
N8A C9A C10A 120.8(3) . . ?
N8A C9A C13A 114.5(3) . . ?
C10A C9A C13A 124.7(3) . . ?
C9A C10A C11A 120.6(3) . . ?
C9A C10A H10A 119.7 . . ?
C11A C10A H10A 119.7 . . ?
C10A C11A C12A 117.6(3) . . ?
C10A C11A C19A 121.5(3) . . ?
C12A C11A C19A 120.9(3) . . ?
C7A C12A C11A 119.3(3) . . ?
C7A C12A H12A 120.4 . . ?
C11A C12A H12A 120.4 . . ?
N18A C13A C14A 121.8(3) . . ?
N18A C13A C9A 114.6(3) . . ?
C14A C13A C9A 123.6(3) . . ?
C13A C14A C15A 119.2(3) . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A H14A 120.4 . . ?
C16A C15A C14A 119.4(3) . . ?
C16A C15A H15A 120.3 . . ?
C14A C15A H15A 120.3 . . ?
C17A C16A C15A 117.9(3) . . ?
C17A C16A H16A 121.0 . . ?
C15A C16A H16A 121.0 . . ?
N18A C17A C16A 123.3(3) . . ?
N18A C17A H17A 118.3 . . ?
C16A C17A H17A 118.3 . . ?
C24A C19A C20A 116.9(3) . . ?
C24A C19A C11A 120.6(3) . . ?
C20A C19A C11A 122.5(3) . . ?
C21A C20A C19A 121.7(4) . . ?
C21A C20A H20A 119.1 . . ?
C19A C20A H20A 119.1 . . ?
C20A C21A C22A 120.6(4) . . ?
C20A C21A H21A 119.7 . . ?
C22A C21A H21A 119.7 . . ?
C21A C22A C23A 118.1(3) . . ?
C21A C22A C25A 123.1(4) . . ?
C23A C22A C25A 118.7(4) . . ?
C24A C23A C22A 121.0(4) . . ?
C24A C23A H23A 119.5 . . ?
C22A C23A H23A 119.5 . . ?
C23A C24A C19A 121.7(4) . . ?
C23A C24A H24A 119.1 . . ?
C19A C24A H24A 119.1 . . ?
C26A C25A C22A 174.4(5) . . ?
C25A C26A C27A 176.3(5) . . ?
C28A C27A C32A 118.2(4) . . ?
C28A C27A C26A 122.9(4) . . ?
C32A C27A C26A 118.8(4) . . ?
C27A C28A C29A 120.2(5) . . ?
C27A C28A H28A 119.9 . . ?
C29A C28A H28A 119.9 . . ?
C30A C29A C28A 119.6(5) . . ?
C30A C29A H29A 120.2 . . ?
C28A C29A H29A 120.2 . . ?
C29A C30A C31A 120.5(4) . . ?
C29A C30A O33A 124.7(5) . . ?
C31A C30A O33A 114.8(5) . . ?
C32A C31A C30A 120.2(5) . . ?
C32A C31A H31A 119.9 . . ?
C30A C31A H31A 119.9 . . ?
C31A C32A C27A 121.2(5) . . ?
C31A C32A H32A 119.4 . . ?
C27A C32A H32A 119.4 . . ?
O33A C34A H34A 109.5 . . ?
O33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
O33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C2A N1A C6A 118.3(3) . . ?
C2A N1A Zn1 125.8(2) . . ?
C6A N1A Zn1 115.7(2) . . ?
C7A N8A C9A 120.1(3) . . ?
C7A N8A Zn1 119.8(2) . . ?
C9A N8A Zn1 119.9(2) . . ?
C17A N18A C13A 118.5(3) . . ?
C17A N18A Zn1 126.3(2) . . ?
C13A N18A Zn1 115.2(2) . . ?
C30A O33A C34A 116.5(5) . . ?
N1B C2B C3B 122.6(3) . . ?
N1B C2B H2B 118.7 . . ?
C3B C2B H2B 118.7 . . ?
C2B C3B C4B 118.7(3) . . ?
C2B C3B H3B 120.6 . . ?
C4B C3B H3B 120.6 . . ?
C3B C4B C5B 119.1(4) . . ?
C3B C4B H4B 120.4 . . ?
C5B C4B H4B 120.4 . . ?
C6B C5B C4B 119.5(3) . . ?
C6B C5B H5B 120.2 . . ?
C4B C5B H5B 120.2 . . ?
N1B C6B C5B 121.5(3) . . ?
N1B C6B C7B 114.8(3) . . ?
C5B C6B C7B 123.7(3) . . ?
N8B C7B C12B 120.9(3) . . ?
N8B C7B C6B 115.3(3) . . ?
C12B C7B C6B 123.8(3) . . ?
N8B C9B C10B 121.6(3) . . ?
N8B C9B C13B 113.8(3) . . ?
C10B C9B C13B 124.6(3) . . ?
C9B C10B C11B 119.1(3) . . ?
C9B C10B H10B 120.5 . . ?
C11B C10B H10B 120.5 . . ?
C12B C11B C10B 118.1(3) . . ?
C12B C11B C19B 120.0(3) . . ?
C10B C11B C19B 121.8(3) . . ?
C7B C12B C11B 119.9(3) . . ?
C7B C12B H12B 120.1 . . ?
C11B C12B H12B 120.1 . . ?
N18B C13B C14B 122.0(3) . . ?
N18B C13B C9B 115.3(3) . . ?
C14B C13B C9B 122.7(3) . . ?
C15B C14B C13B 118.8(4) . . ?
C15B C14B H14B 120.6 . . ?
C13B C14B H14B 120.6 . . ?
C16B C15B C14B 119.3(4) . . ?
C16B C15B H15B 120.4 . . ?
C14B C15B H15B 120.4 . . ?
C15B C16B C17B 118.7(3) . . ?
C15B C16B H16B 120.6 . . ?
C17B C16B H16B 120.6 . . ?
N18B C17B C16B 122.3(4) . . ?
N18B C17B H17B 118.9 . . ?
C16B C17B H17B 118.9 . . ?
C24B C19B C20B 118.6(3) . . ?
C24B C19B C11B 120.7(3) . . ?
C20B C19B C11B 120.6(3) . . ?
C21B C20B C19B 120.5(3) . . ?
C21B C20B H20B 119.7 . . ?
C19B C20B H20B 119.7 . . ?
C20B C21B C22B 120.5(3) . . ?
C20B C21B H21B 119.8 . . ?
C22B C21B H21B 119.8 . . ?
C23B C22B C21B 119.0(3) . . ?
C23B C22B C25B 120.1(4) . . ?
C21B C22B C25B 120.9(3) . . ?
C24B C23B C22B 121.0(4) . . ?
C24B C23B H23B 119.5 . . ?
C22B C23B H23B 119.5 . . ?
C23B C24B C19B 120.4(3) . . ?
C23B C24B H24B 119.8 . . ?
C19B C24B H24B 119.8 . . ?
C26B C25B C22B 179.2(5) . . ?
C25B C26B C27B 178.3(5) . . ?
C28B C27B C32B 118.8(4) . . ?
C28B C27B C26B 120.0(4) . . ?
C32B C27B C26B 121.2(4) . . ?
C27B C28B C29B 121.2(4) . . ?
C27B C28B H28B 119.4 . . ?
C29B C28B H28B 119.4 . . ?
C30B C29B C28B 119.0(4) . . ?
C30B C29B H29B 120.5 . . ?
C28B C29B H29B 120.5 . . ?
O33B C30B C29B 123.9(4) . . ?
O33B C30B C31B 115.5(4) . . ?
C29B C30B C31B 120.6(4) . . ?
C32B C31B C30B 120.1(4) . . ?
C32B C31B H31B 119.9 . . ?
C30B C31B H31B 119.9 . . ?
C31B C32B C27B 120.2(4) . . ?
C31B C32B H32B 119.9 . . ?
C27B C32B H32B 119.9 . . ?
O33B C34B H34D 109.5 . . ?
O33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
O33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C2B N1B C6B 118.6(3) . . ?
C2B N1B Zn1 126.5(2) . . ?
C6B N1B Zn1 114.9(2) . . ?
C7B N8B C9B 120.4(3) . . ?
C7B N8B Zn1 119.0(2) . . ?
C9B N8B Zn1 120.6(2) . . ?
C17B N18B C13B 118.9(3) . . ?
C17B N18B Zn1 125.8(2) . . ?
C13B N18B Zn1 114.4(2) . . ?
C30B O33B C34B 117.0(4) . . ?
O2C Cl1C O1C 108.7(2) . . ?
O2C Cl1C O3C 111.3(2) . . ?
O1C Cl1C O3C 110.5(3) . . ?
O2C Cl1C O4C 107.9(2) . . ?
O1C Cl1C O4C 110.0(3) . . ?
O3C Cl1C O4C 108.4(3) . . ?
O6C Cl2C O7C 110.8(7) . . ?
O6C Cl2C O8C 109.3(7) . . ?
O7C Cl2C O8C 109.5(7) . . ?
O6C Cl2C O5C 109.7(7) . . ?
O7C Cl2C O5C 109.2(7) . . ?
O8C Cl2C O5C 108.3(7) . . ?
O1D Cl1D O3D 108.5(4) . . ?
O1D Cl1D O4D 113.0(5) . . ?
O3D Cl1D O4D 106.4(4) . . ?
O1D Cl1D O2D 111.5(4) . . ?
O3D Cl1D O2D 110.2(3) . . ?
O4D Cl1D O2D 107.1(4) . . ?
O8D Cl2D O5D 111.9(7) . . ?
O8D Cl2D O6D 109.7(7) . . ?
O5D Cl2D O6D 107.2(6) . . ?
O8D Cl2D O7D 110.2(7) . . ?
O5D Cl2D O7D 108.9(6) . . ?
O6D Cl2D O7D 108.8(7) . . ?
N1S C2S C3S 178.9(5) . . ?
C2S C3S H3S1 109.5 . . ?
C2S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C2S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
N1T C2T C3T 176.0(10) . . ?
C2T C3T H3T1 109.5 . . ?
C2T C3T H3T2 109.5 . . ?
H3T1 C3T H3T2 109.5 . . ?
C2T C3T H3T3 109.5 . . ?
H3T1 C3T H3T3 109.5 . . ?
H3T2 C3T H3T3 109.5 . . ?
Cl1T C1T Cl2T 137(2) . . ?
Cl1T C1T H1T1 102.8 . . ?
Cl2T C1T H1T1 102.8 . . ?
Cl1T C1T H1T2 102.8 . . ?
Cl2T C1T H1T2 102.8 . . ?
H1T1 C1T H1T2 105.0 . . ?

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
N1A C2A C3A C4A -0.6(6) . . . . ?
C2A C3A C4A C5A -1.4(6) . . . . ?
C3A C4A C5A C6A 1.6(6) . . . . ?
C4A C5A C6A N1A 0.3(6) . . . . ?
C4A C5A C6A C7A -178.8(3) . . . . ?
N1A C6A C7A N8A -4.9(4) . . . . ?
C5A C6A C7A N8A 174.2(3) . . . . ?
N1A C6A C7A C12A 175.9(3) . . . . ?
C5A C6A C7A C12A -5.0(5) . . . . ?
N8A C9A C10A C11A 1.1(5) . . . . ?
C13A C9A C10A C11A -178.9(3) . . . . ?
C9A C10A C11A C12A 0.9(5) . . . . ?
C9A C10A C11A C19A -178.8(3) . . . . ?
N8A C7A C12A C11A 1.1(5) . . . . ?
C6A C7A C12A C11A -179.8(3) . . . . ?
C10A C11A C12A C7A -1.9(5) . . . . ?
C19A C11A C12A C7A 177.8(3) . . . . ?
N8A C9A C13A N18A 5.5(4) . . . . ?
C10A C9A C13A N18A -174.6(3) . . . . ?
N8A C9A C13A C14A -174.4(3) . . . . ?
C10A C9A C13A C14A 5.6(6) . . . . ?
N18A C13A C14A C15A -0.9(5) . . . . ?
C9A C13A C14A C15A 179.0(3) . . . . ?
C13A C14A C15A C16A 1.1(6) . . . . ?
C14A C15A C16A C17A -0.3(6) . . . . ?
C15A C16A C17A N18A -0.8(6) . . . . ?
C10A C11A C19A C24A -8.2(6) . . . . ?
C12A C11A C19A C24A 172.2(4) . . . . ?
C10A C11A C19A C20A 171.3(4) . . . . ?
C12A C11A C19A C20A -8.4(6) . . . . ?
C24A C19A C20A C21A -1.2(6) . . . . ?
C11A C19A C20A C21A 179.3(4) . . . . ?
C19A C20A C21A C22A 1.5(7) . . . . ?
C20A C21A C22A C23A -0.7(6) . . . . ?
C20A C21A C22A C25A -177.4(4) . . . . ?
C21A C22A C23A C24A -0.4(7) . . . . ?
C25A C22A C23A C24A 176.4(4) . . . . ?
C22A C23A C24A C19A 0.7(7) . . . . ?
C20A C19A C24A C23A 0.1(6) . . . . ?
C11A C19A C24A C23A 179.6(4) . . . . ?
C32A C27A C28A C29A 0.0(7) . . . . ?
C26A C27A C28A C29A 175.5(4) . . . . ?
C27A C28A C29A C30A 0.2(8) . . . . ?
C28A C29A C30A C31A -0.3(8) . . . . ?
C28A C29A C30A O33A -178.6(5) . . . . ?
C29A C30A C31A C32A 0.3(8) . . . . ?
O33A C30A C31A C32A 178.7(5) . . . . ?
C30A C31A C32A C27A -0.1(8) . . . . ?
C28A C27A C32A C31A 0.0(7) . . . . ?
C26A C27A C32A C31A -175.7(5) . . . . ?
C3A C2A N1A C6A 2.5(5) . . . . ?
C3A C2A N1A Zn1 177.7(3) . . . . ?
C5A C6A N1A C2A -2.3(5) . . . . ?
C7A C6A N1A C2A 176.8(3) . . . . ?
C5A C6A N1A Zn1 -177.9(3) . . . . ?
C7A C6A N1A Zn1 1.2(4) . . . . ?
C12A C7A N8A C9A 0.9(5) . . . . ?
C6A C7A N8A C9A -178.3(3) . . . . ?
C12A C7A N8A Zn1 -174.1(2) . . . . ?
C6A C7A N8A Zn1 6.7(4) . . . . ?
C10A C9A N8A C7A -2.0(5) . . . . ?
C13A C9A N8A C7A 177.9(3) . . . . ?
C10A C9A N8A Zn1 173.0(3) . . . . ?
C13A C9A N8A Zn1 -7.0(4) . . . . ?
C16A C17A N18A C13A 1.1(5) . . . . ?
C16A C17A N18A Zn1 -177.1(3) . . . . ?
C14A C13A N18A C17A -0.2(5) . . . . ?
C9A C13A N18A C17A 179.9(3) . . . . ?
C14A C13A N18A Zn1 178.1(3) . . . . ?
C9A C13A N18A Zn1 -1.7(4) . . . . ?
C29A C30A O33A C34A -9.3(8) . . . . ?
C31A C30A O33A C34A 172.4(5) . . . . ?
N1B C2B C3B C4B 0.4(6) . . . . ?
C2B C3B C4B C5B -0.8(6) . . . . ?
C3B C4B C5B C6B 0.4(6) . . . . ?
C4B C5B C6B N1B 0.6(6) . . . . ?
C4B C5B C6B C7B -179.0(4) . . . . ?
N1B C6B C7B N8B 1.7(4) . . . . ?
C5B C6B C7B N8B -178.7(3) . . . . ?
N1B C6B C7B C12B -178.8(3) . . . . ?
C5B C6B C7B C12B 0.8(6) . . . . ?
N8B C9B C10B C11B 0.0(5) . . . . ?
C13B C9B C10B C11B 179.5(3) . . . . ?
C9B C10B C11B C12B 0.1(5) . . . . ?
C9B C10B C11B C19B -177.6(3) . . . . ?
N8B C7B C12B C11B 1.6(5) . . . . ?
C6B C7B C12B C11B -177.9(3) . . . . ?
C10B C11B C12B C7B -0.9(5) . . . . ?
C19B C11B C12B C7B 176.9(3) . . . . ?
N8B C9B C13B N18B -9.0(4) . . . . ?
C10B C9B C13B N18B 171.4(3) . . . . ?
N8B C9B C13B C14B 171.5(3) . . . . ?
C10B C9B C13B C14B -8.1(5) . . . . ?
N18B C13B C14B C15B -1.0(6) . . . . ?
C9B C13B C14B C15B 178.5(3) . . . . ?
C13B C14B C15B C16B 0.4(6) . . . . ?
C14B C15B C16B C17B 0.6(6) . . . . ?
C15B C16B C17B N18B -1.1(6) . . . . ?
C12B C11B C19B C24B -141.7(4) . . . . ?
C10B C11B C19B C24B 36.0(5) . . . . ?
C12B C11B C19B C20B 35.8(5) . . . . ?
C10B C11B C19B C20B -146.5(4) . . . . ?
C24B C19B C20B C21B 1.4(6) . . . . ?
C11B C19B C20B C21B -176.2(4) . . . . ?
C19B C20B C21B C22B -1.1(6) . . . . ?
C20B C21B C22B C23B 0.1(6) . . . . ?
C20B C21B C22B C25B -179.2(4) . . . . ?
C21B C22B C23B C24B 0.5(6) . . . . ?
C25B C22B C23B C24B 179.8(4) . . . . ?
C22B C23B C24B C19B -0.2(7) . . . . ?
C20B C19B C24B C23B -0.7(6) . . . . ?
C11B C19B C24B C23B 176.8(4) . . . . ?
C32B C27B C28B C29B 1.9(6) . . . . ?
C26B C27B C28B C29B -177.8(4) . . . . ?
C27B C28B C29B C30B 0.2(6) . . . . ?
C28B C29B C30B O33B 176.6(4) . . . . ?
C28B C29B C30B C31B -1.7(6) . . . . ?
O33B C30B C31B C32B -177.4(4) . . . . ?
C29B C30B C31B C32B 1.1(6) . . . . ?
C30B C31B C32B C27B 1.1(6) . . . . ?
C28B C27B C32B C31B -2.5(6) . . . . ?
C26B C27B C32B C31B 177.1(4) . . . . ?
C3B C2B N1B C6B 0.6(5) . . . . ?
C3B C2B N1B Zn1 178.6(3) . . . . ?
C5B C6B N1B C2B -1.0(5) . . . . ?
C7B C6B N1B C2B 178.6(3) . . . . ?
C5B C6B N1B Zn1 -179.3(3) . . . . ?
C7B C6B N1B Zn1 0.3(4) . . . . ?
C12B C7B N8B C9B -1.5(5) . . . . ?
C6B C7B N8B C9B 178.0(3) . . . . ?
C12B C7B N8B Zn1 177.5(2) . . . . ?
C6B C7B N8B Zn1 -3.0(4) . . . . ?
C10B C9B N8B C7B 0.8(5) . . . . ?
C13B C9B N8B C7B -178.9(3) . . . . ?
C10B C9B N8B Zn1 -178.2(3) . . . . ?
C13B C9B N8B Zn1 2.1(4) . . . . ?
C16B C17B N18B C13B 0.5(5) . . . . ?
C16B C17B N18B Zn1 169.2(3) . . . . ?
C14B C13B N18B C17B 0.6(5) . . . . ?
C9B C13B N18B C17B -178.9(3) . . . . ?
C14B C13B N18B Zn1 -169.4(3) . . . . ?
C9B C13B N18B Zn1 11.1(4) . . . . ?
C29B C30B O33B C34B -8.5(6) . . . . ?
C31B C30B O33B C34B 169.9(4) . . . . ?

_refine_diff_density_max         0.727
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.082

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1008274'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-2013
_chemical_formula_moiety         'C60 H42 Cd N6 O2, 2(Cl O4), 0.75(C2 H3 N)'
_chemical_formula_sum            'C61.50 H44.25 Cd Cl2 N6.75 O10'
_chemical_formula_weight         1221.08

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'
Cd Cd -0.8075 1.2024 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9688(2)
_cell_length_b                   17.2312(2)
_cell_length_c                   25.2477(4)
_cell_angle_alpha                102.2197(7)
_cell_angle_beta                 99.7574(7)
_cell_angle_gamma                109.5050(8)
_cell_volume                     5405.00(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.0(1)
_cell_measurement_reflns_used    14564
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      27.878

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             2490
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.572
_shelx_estimated_absorpt_T_min   0.725
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5934
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2008 (Sheldrick, 1996)'

_diffrn_ambient_temperature      123.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ scans + ω scans'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            43577
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             19498
_reflns_number_gt                14365
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_molecular_graphics    
;
 Mercury CSD 3.3 (Macrae et al., 2008)
 &
 Persistence of Vision Pty. Ltd. (2004)
    Persistence of Vision Raytracer (Version 3.6)
    [Computer software].
      Retrieved from http://www.povray.org/download/
;

_refine_special_details          
;
 One of the perchlorate anions was modelled as disordered over two positions.
 Its geometry was restrained to be tetrahedral, with Cl...O 1,2- (DFIX) and
 O...Cl...O 1,3-distances (DANG) tied to a free variable which was allowed to
 refine freely and converged to 1.400(4). The occupancy was allowed to also
 refine freely, converging to 0.590(6) for major component.
 
 Both the acetonitrile molecules were found to be disordered. One of them was
 modelled with half-occupancy due to the disorder being around the inversion
 centre. The other one was modelled with the occupancy which was allowed to
 refine freely and converged to 0.639(9). Their geometries were fixed by
 restraining both 1,2- and 1,3-distances (DFIX, DANG) to the values obtained
 from CSD.
 
 ADP's of perchlorate anions and the disordered acetonitrile/dichloromethane
 were restrained (RIGU, SIMU).
 
 Reflections (0 1 1), (0 -1 2), (1 -1 1), (1 0 0), (-1 0 1), (1 0 1) were
 omitted because their intensities were affected by the beamstop.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+11.9736P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         19498
_refine_ls_number_parameters     1559
_refine_ls_number_restraints     344
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT910_3                   
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....         13 Why ? 
RESPONSE: Due to the large unit cell and small detector distance some
reflections ended up behind the beamstop.
;
# end Validation Reply Form

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
Cd1A Cd 0.37834(2) 0.29910(2) 0.10927(2) 0.03737(10) Uani 1 1 d . . . . .
Cd1B Cd 0.20463(2) 0.10857(2) 0.38465(2) 0.03528(9) Uani 1 1 d . . . . .
C2A C 0.3761(4) 0.1818(3) 0.1944(2) 0.0564(13) Uani 1 1 d . . . . .
H2A H 0.3053 0.1520 0.1726 0.068 Uiso 1 1 calc R U . . .
C3A C 0.4108(5) 0.1554(3) 0.2391(2) 0.0663(16) Uani 1 1 d . . . . .
H3A H 0.3647 0.1084 0.2481 0.080 Uiso 1 1 calc R U . . .
C4A C 0.5134(5) 0.1983(3) 0.2703(2) 0.0640(15) Uani 1 1 d . . . . .
H4A H 0.5392 0.1804 0.3009 0.077 Uiso 1 1 calc R U . . .
C5A C 0.5784(4) 0.2665(3) 0.2574(2) 0.0494(12) Uani 1 1 d . . . . .
H5A H 0.6491 0.2972 0.2793 0.059 Uiso 1 1 calc R U . . .
C6A C 0.5391(4) 0.2901(3) 0.21180(19) 0.0409(11) Uani 1 1 d . . . . .
C7A C 0.6035(3) 0.3644(3) 0.19580(17) 0.0349(10) Uani 1 1 d . . . . .
C9A C 0.6012(3) 0.4584(3) 0.14217(17) 0.0327(9) Uani 1 1 d . . . . .
C10A C 0.7086(3) 0.5053(3) 0.16417(17) 0.0347(10) Uani 1 1 d . . . . .
H10A H 0.7427 0.5547 0.1532 0.042 Uiso 1 1 calc R U . . .
C11A C 0.7662(3) 0.4792(3) 0.20254(17) 0.0339(9) Uani 1 1 d . . . . .
C12A C 0.7111(3) 0.4081(3) 0.21837(17) 0.0362(10) Uani 1 1 d . . . . .
H12A H 0.7476 0.3893 0.2450 0.043 Uiso 1 1 calc R U . . .
C13A C 0.5327(3) 0.4825(3) 0.10170(16) 0.0311(9) Uani 1 1 d . . . . .
C14A C 0.5632(3) 0.5625(3) 0.09261(17) 0.0344(9) Uani 1 1 d . . . . .
H14A H 0.6317 0.6048 0.1110 0.041 Uiso 1 1 calc R U . . .
C15A C 0.4921(3) 0.5799(3) 0.05614(19) 0.0406(10) Uani 1 1 d . . . . .
H15A H 0.5113 0.6346 0.0495 0.049 Uiso 1 1 calc R U . . .
C16A C 0.3934(3) 0.5171(3) 0.02967(18) 0.0399(10) Uani 1 1 d . . . . .
H16A H 0.3433 0.5281 0.0050 0.048 Uiso 1 1 calc R U . . .
C17A C 0.3693(3) 0.4387(3) 0.03977(18) 0.0403(11) Uani 1 1 d . . . . .
H17A H 0.3018 0.3951 0.0209 0.048 Uiso 1 1 calc R U . . .
C19A C 0.8821(3) 0.5251(3) 0.22559(18) 0.0381(10) Uani 1 1 d . . . . .
C20A C 0.9326(4) 0.5162(3) 0.2757(2) 0.0478(12) Uani 1 1 d . . . . .
H20A H 0.8931 0.4817 0.2953 0.057 Uiso 1 1 calc R U . . .
C21A C 1.0417(4) 0.5590(3) 0.2963(2) 0.0570(15) Uani 1 1 d . . . . .
H21A H 1.0754 0.5538 0.3306 0.068 Uiso 1 1 calc R U . . .
C22A C 1.1020(4) 0.6085(3) 0.2684(2) 0.0515(13) Uani 1 1 d . . . . .
C23A C 1.0508(4) 0.6170(3) 0.2193(2) 0.0537(13) Uani 1 1 d . . . . .
H23A H 1.0902 0.6515 0.1996 0.064 Uiso 1 1 calc R U . . .
C24A C 0.9428(3) 0.5756(3) 0.1986(2) 0.0470(12) Uani 1 1 d . . . . .
H24A H 0.9095 0.5823 0.1648 0.056 Uiso 1 1 calc R U . . .
C25A C 1.2140(4) 0.6483(3) 0.2914(2) 0.0629(16) Uani 1 1 d . . . . .
C26A C 1.3055(4) 0.6784(4) 0.3139(2) 0.0649(17) Uani 1 1 d . . . . .
C27A C 1.4164(4) 0.7125(3) 0.3427(2) 0.0521(14) Uani 1 1 d . . . . .
C28A C 1.4527(4) 0.6702(3) 0.3781(2) 0.0547(13) Uani 1 1 d . . . . .
H28A H 1.4044 0.6205 0.3835 0.066 Uiso 1 1 calc R U . . .
C29A C 1.5580(4) 0.7002(3) 0.4052(2) 0.0552(14) Uani 1 1 d . . . . .
H29A H 1.5822 0.6714 0.4293 0.066 Uiso 1 1 calc R U . . .
C30A C 1.6281(4) 0.7724(3) 0.3971(2) 0.0517(13) Uani 1 1 d . . . . .
C31A C 1.5938(4) 0.8152(3) 0.3635(2) 0.0549(13) Uani 1 1 d . . . . .
H31A H 1.6425 0.8652 0.3586 0.066 Uiso 1 1 calc R U . . .
C32A C 1.4874(4) 0.7856(4) 0.3365(2) 0.0582(14) Uani 1 1 d . . . . .
H32A H 1.4635 0.8160 0.3135 0.070 Uiso 1 1 calc R U . . .
C34A C 1.8069(4) 0.8581(4) 0.4103(3) 0.085(2) Uani 1 1 d . . . . .
H34A H 1.7937 0.8414 0.3693 0.127 Uiso 1 1 calc R U . . .
H34B H 1.8770 0.8610 0.4273 0.127 Uiso 1 1 calc R U . . .
H34C H 1.8032 0.9146 0.4233 0.127 Uiso 1 1 calc R U . . .
N1A N 0.4383(3) 0.2476(2) 0.18075(16) 0.0437(9) Uani 1 1 d . . . . .
N8A N 0.5506(2) 0.3894(2) 0.15732(14) 0.0341(8) Uani 1 1 d . . . . .
N18A N 0.4364(2) 0.4204(2) 0.07508(15) 0.0358(8) Uani 1 1 d . . . . .
O33A O 1.7308(3) 0.7970(3) 0.42601(17) 0.0714(12) Uani 1 1 d . . . . .
C2B C 0.4302(3) 0.1617(3) 0.0175(2) 0.0475(12) Uani 1 1 d . . . . .
H2B H 0.5004 0.1946 0.0395 0.057 Uiso 1 1 calc R U . . .
C3B C 0.4132(4) 0.0944(3) -0.0274(2) 0.0534(13) Uani 1 1 d . . . . .
H3B H 0.4702 0.0809 -0.0364 0.064 Uiso 1 1 calc R U . . .
C4B C 0.3120(4) 0.0463(3) -0.0592(2) 0.0532(13) Uani 1 1 d . . . . .
H4B H 0.2979 -0.0012 -0.0906 0.064 Uiso 1 1 calc R U . . .
C5B C 0.2304(3) 0.0678(3) -0.0452(2) 0.0441(11) Uani 1 1 d . . . . .
H5B H 0.1600 0.0352 -0.0669 0.053 Uiso 1 1 calc R U . . .
C6B C 0.2528(3) 0.1368(3) 0.00056(18) 0.0343(10) Uani 1 1 d . . . . .
C7B C 0.1692(3) 0.1639(3) 0.01840(18) 0.0329(9) Uani 1 1 d . . . . .
C9B C 0.1336(3) 0.2582(3) 0.08459(18) 0.0335(9) Uani 1 1 d . . . . .
C10B C 0.0287(3) 0.2246(3) 0.05596(18) 0.0366(10) Uani 1 1 d . . . . .
H10B H -0.0184 0.2475 0.0698 0.044 Uiso 1 1 calc R U . . .
C11B C -0.0080(3) 0.1566(3) 0.00645(18) 0.0356(10) Uani 1 1 d . . . . .
C12B C 0.0649(3) 0.1251(3) -0.01172(18) 0.0346(10) Uani 1 1 d . . . . .
H12B H 0.0429 0.0776 -0.0443 0.042 Uiso 1 1 calc R U . . .
C13B C 0.1775(3) 0.3293(3) 0.13819(18) 0.0360(10) Uani 1 1 d . . . . .
C14B C 0.1153(4) 0.3594(3) 0.1665(2) 0.0519(13) Uani 1 1 d . . . . .
H14B H 0.0408 0.3335 0.1532 0.062 Uiso 1 1 calc R U . . .
C15B C 0.1628(4) 0.4281(3) 0.2149(2) 0.0574(14) Uani 1 1 d . . . . .
H15B H 0.1209 0.4499 0.2349 0.069 Uiso 1 1 calc R U . . .
C16B C 0.2697(4) 0.4643(3) 0.2337(2) 0.0536(13) Uani 1 1 d . . . . .
H16B H 0.3037 0.5126 0.2660 0.064 Uiso 1 1 calc R U . . .
C17B C 0.3269(4) 0.4290(3) 0.2046(2) 0.0485(12) Uani 1 1 d . . . . .
H17B H 0.4013 0.4522 0.2185 0.058 Uiso 1 1 calc R U . . .
C19B C -0.1207(3) 0.1180(3) -0.02457(19) 0.0362(10) Uani 1 1 d . . . . .
C20B C -0.1523(3) 0.0804(3) -0.0823(2) 0.0450(11) Uani 1 1 d . . . . .
H20B H -0.1009 0.0824 -0.1028 0.054 Uiso 1 1 calc R U . . .
C21B C -0.2574(3) 0.0405(3) -0.1101(2) 0.0471(12) Uani 1 1 d . . . . .
H21B H -0.2776 0.0162 -0.1497 0.056 Uiso 1 1 calc R U . . .
C22B C -0.3348(3) 0.0351(3) -0.0809(2) 0.0438(11) Uani 1 1 d . . . . .
C23B C -0.3030(3) 0.0764(3) -0.0236(2) 0.0487(12) Uani 1 1 d . . . . .
H23B H -0.3544 0.0766 -0.0033 0.058 Uiso 1 1 calc R U . . .
C24B C -0.1969(3) 0.1173(3) 0.0043(2) 0.0449(11) Uani 1 1 d . . . . .
H24B H -0.1764 0.1452 0.0435 0.054 Uiso 1 1 calc R U . . .
C25B C -0.4437(3) -0.0159(3) -0.1082(2) 0.0468(12) Uani 1 1 d . . . . .
C26B C -0.5332(3) -0.0643(3) -0.1301(2) 0.0455(11) Uani 1 1 d . . . . .
C27B C -0.6396(3) -0.1245(3) -0.15677(19) 0.0413(11) Uani 1 1 d . . . . .
C28B C -0.6894(3) -0.1278(3) -0.2102(2) 0.0500(12) Uani 1 1 d . . . . .
H28B H -0.6537 -0.0890 -0.2287 0.060 Uiso 1 1 calc R U . . .
C29B C -0.7903(4) -0.1871(3) -0.2368(2) 0.0520(13) Uani 1 1 d . . . . .
H29B H -0.8237 -0.1884 -0.2732 0.062 Uiso 1 1 calc R U . . .
C30B C -0.8431(3) -0.2445(3) -0.21067(19) 0.0392(10) Uani 1 1 d . . . . .
C31B C -0.7941(3) -0.2422(3) -0.15748(19) 0.0420(11) Uani 1 1 d . . . . .
H31B H -0.8297 -0.2817 -0.1394 0.050 Uiso 1 1 calc R U . . .
C32B C -0.6936(3) -0.1828(3) -0.1308(2) 0.0439(11) Uani 1 1 d . . . . .
H32B H -0.6608 -0.1814 -0.0943 0.053 Uiso 1 1 calc R U . . .
C34B C -0.9988(4) -0.3034(4) -0.2859(2) 0.0619(15) Uani 1 1 d . . . . .
H34D H -1.0040 -0.2472 -0.2813 0.093 Uiso 1 1 calc R U . . .
H34E H -1.0696 -0.3485 -0.2973 0.093 Uiso 1 1 calc R U . . .
H34F H -0.9617 -0.3131 -0.3147 0.093 Uiso 1 1 calc R U . . .
N1B N 0.3526(3) 0.1841(2) 0.03216(16) 0.0404(9) Uani 1 1 d . . . . .
N8B N 0.2022(2) 0.2290(2) 0.06541(14) 0.0313(8) Uani 1 1 d . . . . .
N18B N 0.2824(3) 0.3634(2) 0.15747(15) 0.0387(9) Uani 1 1 d . . . . .
O33B O -0.9423(2) -0.3057(2) -0.23388(14) 0.0515(8) Uani 1 1 d . . . . .
C2C C 0.1047(3) -0.0309(3) 0.45163(19) 0.0432(11) Uani 1 1 d . . . . .
H2C H 0.0402 -0.0363 0.4285 0.052 Uiso 1 1 calc R U . . .
C3C C 0.1017(3) -0.0835(3) 0.48579(19) 0.0445(11) Uani 1 1 d . . . . .
H3C H 0.0367 -0.1243 0.4864 0.053 Uiso 1 1 calc R U . . .
C4C C 0.1952(3) -0.0756(3) 0.51906(19) 0.0439(11) Uani 1 1 d . . . . .
H4C H 0.1958 -0.1114 0.5430 0.053 Uiso 1 1 calc R U . . .
C5C C 0.2886(3) -0.0151(3) 0.51741(18) 0.0374(10) Uani 1 1 d . . . . .
H5C H 0.3538 -0.0090 0.5401 0.045 Uiso 1 1 calc R U . . .
C6C C 0.2859(3) 0.0359(3) 0.48261(17) 0.0332(9) Uani 1 1 d . . . . .
C7C C 0.3828(3) 0.1039(2) 0.47915(16) 0.0301(9) Uani 1 1 d . . . . .
C9C C 0.4505(3) 0.2114(3) 0.43835(17) 0.0320(9) Uani 1 1 d . . . . .
C10C C 0.5518(3) 0.2321(3) 0.47019(18) 0.0349(10) Uani 1 1 d . . . . .
H10C H 0.6089 0.2781 0.4667 0.042 Uiso 1 1 calc R U . . .
C11C C 0.5702(3) 0.1862(2) 0.50689(17) 0.0295(9) Uani 1 1 d . . . . .
C12C C 0.4830(3) 0.1208(3) 0.51122(17) 0.0322(9) Uani 1 1 d . . . . .
H12C H 0.4919 0.0879 0.5360 0.039 Uiso 1 1 calc R U . . .
C13C C 0.4245(3) 0.2568(3) 0.39718(18) 0.0363(10) Uani 1 1 d . . . . .
C14C C 0.4989(4) 0.3269(3) 0.3892(2) 0.0504(12) Uani 1 1 d . . . . .
H14C H 0.5703 0.3478 0.4100 0.060 Uiso 1 1 calc R U . . .
C15C C 0.4685(4) 0.3661(4) 0.3511(3) 0.0633(15) Uani 1 1 d . . . . .
H15C H 0.5188 0.4150 0.3460 0.076 Uiso 1 1 calc R U . . .
C16C C 0.3660(4) 0.3347(4) 0.3207(3) 0.0641(16) Uani 1 1 d . . . . .
H16C H 0.3441 0.3612 0.2942 0.077 Uiso 1 1 calc R U . . .
C17C C 0.2948(4) 0.2634(3) 0.3292(2) 0.0550(13) Uani 1 1 d . . . . .
H17C H 0.2236 0.2409 0.3079 0.066 Uiso 1 1 calc R U . . .
C19C C 0.6782(3) 0.2064(3) 0.54064(18) 0.0347(10) Uani 1 1 d . . . . .
C20C C 0.6965(3) 0.1677(3) 0.58281(18) 0.0371(10) Uani 1 1 d . . . . .
H20C H 0.6383 0.1277 0.5903 0.044 Uiso 1 1 calc R U . . .
C21C C 0.7965(3) 0.1860(3) 0.61364(19) 0.0408(11) Uani 1 1 d . . . . .
H21C H 0.8065 0.1582 0.6416 0.049 Uiso 1 1 calc R U . . .
C22C C 0.8835(3) 0.2453(3) 0.60410(19) 0.0393(10) Uani 1 1 d . . . . .
C23C C 0.8669(3) 0.2851(3) 0.5631(2) 0.0425(11) Uani 1 1 d . . . . .
H23C H 0.9252 0.3262 0.5565 0.051 Uiso 1 1 calc R U . . .
C24C C 0.7664(3) 0.2654(3) 0.53187(19) 0.0398(10) Uani 1 1 d . . . . .
H24C H 0.7568 0.2928 0.5036 0.048 Uiso 1 1 calc R U . . .
C25C C 0.9898(3) 0.2668(3) 0.63574(19) 0.0410(11) Uani 1 1 d . . . . .
C26C C 1.0791(3) 0.2892(3) 0.66121(19) 0.0413(11) Uani 1 1 d . . . . .
C27C C 1.1879(3) 0.3178(3) 0.69005(18) 0.0369(10) Uani 1 1 d . . . . .
C28C C 1.2207(3) 0.2818(3) 0.73042(19) 0.0431(11) Uani 1 1 d . . . . .
H28C H 1.1697 0.2397 0.7408 0.052 Uiso 1 1 calc R U . . .
C29C C 1.3271(3) 0.3063(3) 0.75594(19) 0.0446(11) Uani 1 1 d . . . . .
H29C H 1.3483 0.2810 0.7834 0.053 Uiso 1 1 calc R U . . .
C30C C 1.4007(3) 0.3673(3) 0.74110(19) 0.0389(10) Uani 1 1 d . . . . .
C31C C 1.3696(3) 0.4067(3) 0.7028(2) 0.0441(11) Uani 1 1 d . . . . .
H31C H 1.4210 0.4509 0.6941 0.053 Uiso 1 1 calc R U . . .
C32C C 1.2639(3) 0.3820(3) 0.6771(2) 0.0427(11) Uani 1 1 d . . . . .
H32C H 1.2432 0.4089 0.6506 0.051 Uiso 1 1 calc R U . . .
C34C C 1.5450(4) 0.3497(4) 0.7961(2) 0.0570(14) Uani 1 1 d . . . . .
H34G H 1.5223 0.3574 0.8308 0.085 Uiso 1 1 calc R U . . .
H34H H 1.6220 0.3722 0.8052 0.085 Uiso 1 1 calc R U . . .
H34I H 1.5166 0.2884 0.7756 0.085 Uiso 1 1 calc R U . . .
N1C N 0.1943(2) 0.0278(2) 0.44933(15) 0.0359(8) Uani 1 1 d . . . . .
N8C N 0.3682(2) 0.1481(2) 0.44334(14) 0.0304(8) Uani 1 1 d . . . . .
N18C N 0.3232(3) 0.2252(2) 0.36656(16) 0.0412(9) Uani 1 1 d . . . . .
O33C O 1.5071(2) 0.3949(2) 0.76210(15) 0.0543(9) Uani 1 1 d . . . . .
C2D C 0.2886(3) -0.0234(3) 0.30794(19) 0.0389(10) Uani 1 1 d . . . . .
H2D H 0.3539 0.0115 0.3346 0.047 Uiso 1 1 calc R U . . .
C3D C 0.2858(3) -0.0893(3) 0.2660(2) 0.0460(12) Uani 1 1 d . . . . .
H3D H 0.3479 -0.0994 0.2633 0.055 Uiso 1 1 calc R U . . .
C4D C 0.1914(4) -0.1407(3) 0.2277(2) 0.0532(13) Uani 1 1 d . . . . .
H4D H 0.1870 -0.1873 0.1982 0.064 Uiso 1 1 calc R U . . .
C5D C 0.1027(3) -0.1238(3) 0.2327(2) 0.0490(12) Uani 1 1 d . . . . .
H5D H 0.0365 -0.1591 0.2069 0.059 Uiso 1 1 calc R U . . .
C6D C 0.1114(3) -0.0550(3) 0.27565(18) 0.0357(10) Uani 1 1 d . . . . .
C7D C 0.0202(3) -0.0305(3) 0.28255(17) 0.0329(9) Uani 1 1 d . . . . .
C9D C -0.0376(3) 0.0664(3) 0.33290(17) 0.0304(9) Uani 1 1 d . . . . .
C10D C -0.1382(3) 0.0239(3) 0.29762(18) 0.0352(10) Uani 1 1 d . . . . .
H10D H -0.1922 0.0438 0.3040 0.042 Uiso 1 1 calc R U . . .
C11D C -0.1603(3) -0.0476(3) 0.25299(18) 0.0338(9) Uani 1 1 d . . . . .
C12D C -0.0791(3) -0.0759(3) 0.24592(18) 0.0343(9) Uani 1 1 d . . . . .
H12D H -0.0918 -0.1256 0.2164 0.041 Uiso 1 1 calc R U . . .
C13D C -0.0060(3) 0.1451(3) 0.38057(18) 0.0358(10) Uani 1 1 d . . . . .
C14D C -0.0738(3) 0.1867(3) 0.39166(19) 0.0376(10) Uani 1 1 d . . . . .
H14D H -0.1435 0.1648 0.3684 0.045 Uiso 1 1 calc R U . . .
C15D C -0.0397(4) 0.2596(3) 0.4363(2) 0.0442(11) Uani 1 1 d . . . . .
H15D H -0.0850 0.2890 0.4434 0.053 Uiso 1 1 calc R U . . .
C16D C 0.0614(4) 0.2897(3) 0.4706(2) 0.0515(13) Uani 1 1 d . . . . .
H16D H 0.0865 0.3393 0.5021 0.062 Uiso 1 1 calc R U . . .
C17D C 0.1244(4) 0.2455(3) 0.4578(2) 0.0518(13) Uani 1 1 d . . . . .
H17D H 0.1935 0.2655 0.4815 0.062 Uiso 1 1 calc R U . . .
C19D C -0.2661(3) -0.0946(3) 0.21284(18) 0.0355(10) Uani 1 1 d . . . . .
C20D C -0.2783(3) -0.1455(3) 0.16005(19) 0.0405(11) Uani 1 1 d . . . . .
H20D H -0.2182 -0.1509 0.1494 0.049 Uiso 1 1 calc R U . . .
C21D C -0.3761(3) -0.1889(3) 0.1223(2) 0.0434(11) Uani 1 1 d . . . . .
H21D H -0.3828 -0.2242 0.0863 0.052 Uiso 1 1 calc R U . . .
C22D C -0.4660(3) -0.1810(3) 0.1372(2) 0.0434(11) Uani 1 1 d . . . . .
C23D C -0.4535(3) -0.1290(3) 0.1896(2) 0.0443(11) Uani 1 1 d . . . . .
H23D H -0.5131 -0.1223 0.1999 0.053 Uiso 1 1 calc R U . . .
C24D C -0.3556(3) -0.0865(3) 0.2273(2) 0.0438(11) Uani 1 1 d . . . . .
H24D H -0.3488 -0.0514 0.2633 0.053 Uiso 1 1 calc R U . . .
C25D C -0.5679(3) -0.2255(3) 0.0976(2) 0.0464(12) Uani 1 1 d . . . . .
C26D C -0.6525(3) -0.2629(3) 0.0654(2) 0.0461(12) Uani 1 1 d . . . . .
C27D C -0.7549(3) -0.3106(3) 0.02705(19) 0.0406(11) Uani 1 1 d . . . . .
C28D C -0.7669(3) -0.3547(3) -0.0282(2) 0.0464(12) Uani 1 1 d . . . . .
H28D H -0.7063 -0.3506 -0.0415 0.056 Uiso 1 1 calc R U . . .
C29D C -0.8651(4) -0.4040(3) -0.0637(2) 0.0507(12) Uani 1 1 d . . . . .
H29D H -0.8719 -0.4330 -0.1015 0.061 Uiso 1 1 calc R U . . .
C30D C -0.9544(3) -0.4116(3) -0.04440(19) 0.0415(11) Uani 1 1 d . . . . .
C31D C -0.9450(3) -0.3674(3) 0.0101(2) 0.0425(11) Uani 1 1 d . . . . .
H31D H -1.0060 -0.3716 0.0231 0.051 Uiso 1 1 calc R U . . .
C32D C -0.8457(3) -0.3171(3) 0.0455(2) 0.0429(11) Uani 1 1 d . . . . .
H32D H -0.8391 -0.2867 0.0829 0.052 Uiso 1 1 calc R U . . .
C34D C -1.1421(3) -0.4753(3) -0.0641(2) 0.0550(14) Uani 1 1 d . . . . .
H34J H -1.1384 -0.4985 -0.0319 0.083 Uiso 1 1 calc R U . . .
H34K H -1.2031 -0.5155 -0.0948 0.083 Uiso 1 1 calc R U . . .
H34L H -1.1492 -0.4198 -0.0530 0.083 Uiso 1 1 calc R U . . .
N1D N 0.2036(2) -0.0053(2) 0.31349(14) 0.0350(8) Uani 1 1 d . . . . .
N8D N 0.0396(2) 0.0382(2) 0.32509(14) 0.0331(8) Uani 1 1 d . . . . .
N18D N 0.0932(3) 0.1759(2) 0.41373(16) 0.0416(9) Uani 1 1 d . . . . .
O33D O -1.0479(2) -0.4636(2) -0.08248(14) 0.0562(9) Uani 1 1 d . . . . .
O1E O 0.1102(6) 0.1164(6) 0.1399(4) 0.088(2) Uani 0.590(6) 1 d D U P A 1
O2E O -0.0093(5) 0.0005(4) 0.1537(2) 0.0577(17) Uani 0.590(6) 1 d D U P A 1
O3E O 0.0719(9) 0.1258(7) 0.2289(3) 0.118(3) Uani 0.590(6) 1 d D U P A 1
O4E O -0.0422(6) 0.1211(5) 0.1509(4) 0.100(3) Uani 0.590(6) 1 d D U P A 1
Cl1E Cl 0.0384(4) 0.0931(3) 0.1709(2) 0.0572(10) Uani 0.590(6) 1 d D U P A 1
O5E O 0.1334(8) 0.1733(7) 0.1773(6) 0.099(3) Uani 0.410(6) 1 d D U P A 2
O6E O 0.0032(11) 0.0358(10) 0.1350(5) 0.138(4) Uani 0.410(6) 1 d D U P A 2
O7E O 0.0169(10) 0.1160(9) 0.2228(5) 0.086(3) Uani 0.410(6) 1 d D U P A 2
O8E O 0.1428(6) 0.0634(5) 0.2077(4) 0.064(2) Uani 0.410(6) 1 d D U P A 2
Cl2E Cl 0.0717(5) 0.0945(5) 0.1831(3) 0.0636(16) Uani 0.410(6) 1 d D U P A 2
O1F O 0.8314(2) 0.6122(2) 0.07117(13) 0.0482(8) Uani 1 1 d . . . . .
O2F O 0.7907(3) 0.7310(2) 0.06295(14) 0.0589(9) Uani 1 1 d . . . . .
O3F O 0.8395(2) 0.7133(2) 0.15151(13) 0.0476(8) Uani 1 1 d . . . . .
O4F O 0.9655(3) 0.7496(2) 0.10102(16) 0.0702(11) Uani 1 1 d . . . . .
Cl1F Cl 0.85782(8) 0.70152(7) 0.09656(4) 0.0394(2) Uani 1 1 d . . . . .
O1G O 0.5239(2) 0.0204(3) 0.38902(15) 0.0646(11) Uani 1 1 d . . . . .
O2G O 0.6364(3) 0.1454(2) 0.37576(17) 0.0786(12) Uani 1 1 d . . . . .
O3G O 0.6737(2) 0.0227(3) 0.35859(14) 0.0595(10) Uani 1 1 d . . . . .
O4G O 0.5302(2) 0.0272(2) 0.29776(13) 0.0455(8) Uani 1 1 d . . . . .
Cl1G Cl 0.59007(8) 0.05369(8) 0.35522(5) 0.0427(3) Uani 1 1 d . . . . .
O1H O 0.7224(3) 0.4429(3) 0.3685(2) 0.0929(15) Uani 1 1 d . . . . .
O2H O 0.7736(3) 0.3842(3) 0.43787(16) 0.0739(11) Uani 1 1 d . . . . .
O3H O 0.8888(3) 0.5131(2) 0.43027(18) 0.0816(13) Uani 1 1 d . . . . .
O4H O 0.8435(4) 0.3842(3) 0.3608(2) 0.1013(16) Uani 1 1 d . . . . .
Cl1H Cl 0.80809(10) 0.43202(8) 0.40059(5) 0.0547(3) Uani 1 1 d . . . . .
C2S C 0.1928(7) 0.4849(8) 0.4051(4) 0.090(3) Uani 0.639(9) 1 d D U P B 1
C3S C 0.1080(9) 0.4847(10) 0.4314(6) 0.076(3) Uani 0.639(9) 1 d D U P B 1
H3S1 H 0.0851 0.5306 0.4250 0.114 Uiso 0.639(9) 1 calc R U P B 1
H3S2 H 0.1329 0.4943 0.4719 0.114 Uiso 0.639(9) 1 calc R U P B 1
H3S3 H 0.0488 0.4291 0.4151 0.114 Uiso 0.639(9) 1 calc R U P B 1
N1S N 0.2525(8) 0.4820(8) 0.3800(5) 0.129(4) Uani 0.639(9) 1 d D U P B 1
C5S C 0.2301(13) 0.4667(13) 0.4344(9) 0.114(5) Uani 0.361(9) 1 d D U P B 2
C6S C 0.1402(15) 0.4912(19) 0.4336(14) 0.098(6) Uani 0.361(9) 1 d D U P B 2
H6S1 H 0.1010 0.4670 0.4589 0.147 Uiso 0.361(9) 1 calc R U P B 2
H6S2 H 0.0942 0.4692 0.3953 0.147 Uiso 0.361(9) 1 calc R U P B 2
H6S3 H 0.1646 0.5541 0.4459 0.147 Uiso 0.361(9) 1 calc R U P B 2
N4S N 0.3022(13) 0.4492(14) 0.4390(10) 0.148(6) Uani 0.361(9) 1 d D U P B 2
C2T C 0.5882(12) 0.5374(9) 0.5062(8) 0.141(7) Uani 0.5 1 d D U P C -1
C3T C 0.5229(14) 0.4664(9) 0.5229(7) 0.142(7) Uani 0.5 1 d D U P C -1
H3T1 H 0.4491 0.4489 0.5028 0.213 Uiso 0.5 1 calc R U P C -1
H3T2 H 0.5308 0.4845 0.5634 0.213 Uiso 0.5 1 calc R U P C -1
H3T3 H 0.5446 0.4178 0.5136 0.213 Uiso 0.5 1 calc R U P C -1
N1T N 0.6451(12) 0.5896(10) 0.4930(7) 0.183(7) Uani 0.5 1 d D U P C -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1A N8B 2.295(3) . ?
Cd1A N8A 2.322(3) . ?
Cd1A N1A 2.325(4) . ?
Cd1A N18B 2.340(4) . ?
Cd1A N1B 2.345(4) . ?
Cd1A N18A 2.374(3) . ?
Cd1B N8D 2.288(3) . ?
Cd1B N8C 2.294(3) . ?
Cd1B N18C 2.326(4) . ?
Cd1B N1C 2.352(4) . ?
Cd1B N18D 2.354(4) . ?
Cd1B N1D 2.357(4) . ?
C2A N1A 1.330(6) . ?
C2A C3A 1.376(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.373(8) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.364(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.388(6) . ?
C5A H5A 0.9500 . ?
C6A N1A 1.352(5) . ?
C6A C7A 1.477(6) . ?
C7A N8A 1.350(5) . ?
C7A C12A 1.387(6) . ?
C9A N8A 1.336(5) . ?
C9A C10A 1.390(5) . ?
C9A C13A 1.498(5) . ?
C10A C11A 1.397(6) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.390(6) . ?
C11A C19A 1.488(5) . ?
C12A H12A 0.9500 . ?
C13A N18A 1.355(5) . ?
C13A C14A 1.381(6) . ?
C14A C15A 1.390(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.380(6) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.370(6) . ?
C16A H16A 0.9500 . ?
C17A N18A 1.344(5) . ?
C17A H17A 0.9500 . ?
C19A C24A 1.376(7) . ?
C19A C20A 1.405(6) . ?
C20A C21A 1.399(7) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.382(8) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.385(7) . ?
C22A C25A 1.436(6) . ?
C23A C24A 1.383(6) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.188(6) . ?
C26A C27A 1.450(6) . ?
C27A C32A 1.377(8) . ?
C27A C28A 1.398(7) . ?
C28A C29A 1.379(6) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.382(7) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.362(7) . ?
C30A O33A 1.370(5) . ?
C31A C32A 1.393(7) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C34A O33A 1.403(7) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C2B N1B 1.348(6) . ?
C2B C3B 1.361(7) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.372(7) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.386(6) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.376(6) . ?
C5B H5B 0.9500 . ?
C6B N1B 1.354(5) . ?
C6B C7B 1.496(6) . ?
C7B N8B 1.336(5) . ?
C7B C12B 1.381(5) . ?
C9B N8B 1.335(5) . ?
C9B C10B 1.379(5) . ?
C9B C13B 1.490(6) . ?
C10B C11B 1.400(6) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.403(6) . ?
C11B C19B 1.481(5) . ?
C12B H12B 0.9500 . ?
C13B N18B 1.339(5) . ?
C13B C14B 1.376(6) . ?
C14B C15B 1.387(7) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.363(7) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.371(7) . ?
C16B H16B 0.9500 . ?
C17B N18B 1.338(6) . ?
C17B H17B 0.9500 . ?
C19B C24B 1.387(6) . ?
C19B C20B 1.388(6) . ?
C20B C21B 1.376(6) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.397(7) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.391(7) . ?
C22B C25B 1.434(6) . ?
C23B C24B 1.388(6) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.199(6) . ?
C26B C27B 1.440(6) . ?
C27B C28B 1.390(6) . ?
C27B C32B 1.395(6) . ?
C28B C29B 1.381(6) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.383(6) . ?
C29B H29B 0.9500 . ?
C30B O33B 1.365(5) . ?
C30B C31B 1.386(6) . ?
C31B C32B 1.378(6) . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
C34B O33B 1.428(6) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C2C N1C 1.341(5) . ?
C2C C3C 1.373(6) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.376(6) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.385(6) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.372(6) . ?
C5C H5C 0.9500 . ?
C6C N1C 1.352(5) . ?
C6C C7C 1.496(5) . ?
C7C N8C 1.331(5) . ?
C7C C12C 1.394(5) . ?
C9C N8C 1.341(5) . ?
C9C C10C 1.391(5) . ?
C9C C13C 1.492(6) . ?
C10C C11C 1.384(6) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.395(5) . ?
C11C C19C 1.487(5) . ?
C12C H12C 0.9500 . ?
C13C N18C 1.354(5) . ?
C13C C14C 1.384(6) . ?
C14C C15C 1.375(7) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.367(7) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.383(7) . ?
C16C H16C 0.9500 . ?
C17C N18C 1.339(6) . ?
C17C H17C 0.9500 . ?
C19C C24C 1.397(6) . ?
C19C C20C 1.402(6) . ?
C20C C21C 1.375(6) . ?
C20C H20C 0.9500 . ?
C21C C22C 1.398(6) . ?
C21C H21C 0.9500 . ?
C22C C23C 1.386(6) . ?
C22C C25C 1.444(6) . ?
C23C C24C 1.380(6) . ?
C23C H23C 0.9500 . ?
C24C H24C 0.9500 . ?
C25C C26C 1.192(6) . ?
C26C C27C 1.434(6) . ?
C27C C28C 1.390(6) . ?
C27C C32C 1.395(6) . ?
C28C C29C 1.393(6) . ?
C28C H28C 0.9500 . ?
C29C C30C 1.371(6) . ?
C29C H29C 0.9500 . ?
C30C O33C 1.368(5) . ?
C30C C31C 1.384(6) . ?
C31C C32C 1.386(6) . ?
C31C H31C 0.9500 . ?
C32C H32C 0.9500 . ?
C34C O33C 1.424(6) . ?
C34C H34G 0.9800 . ?
C34C H34H 0.9800 . ?
C34C H34I 0.9800 . ?
C2D N1D 1.347(5) . ?
C2D C3D 1.363(6) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.373(6) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.383(6) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.382(6) . ?
C5D H5D 0.9500 . ?
C6D N1D 1.344(5) . ?
C6D C7D 1.495(6) . ?
C7D N8D 1.334(5) . ?
C7D C12D 1.388(5) . ?
C9D N8D 1.348(5) . ?
C9D C10D 1.385(5) . ?
C9D C13D 1.487(6) . ?
C10D C11D 1.387(6) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.399(6) . ?
C11D C19D 1.487(5) . ?
C12D H12D 0.9500 . ?
C13D N18D 1.352(5) . ?
C13D C14D 1.396(6) . ?
C14D C15D 1.375(6) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.386(6) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.378(7) . ?
C16D H16D 0.9500 . ?
C17D N18D 1.338(6) . ?
C17D H17D 0.9500 . ?
C19D C20D 1.380(6) . ?
C19D C24D 1.401(6) . ?
C20D C21D 1.382(6) . ?
C20D H20D 0.9500 . ?
C21D C22D 1.411(6) . ?
C21D H21D 0.9500 . ?
C22D C23D 1.378(7) . ?
C22D C25D 1.442(6) . ?
C23D C24D 1.381(6) . ?
C23D H23D 0.9500 . ?
C24D H24D 0.9500 . ?
C25D C26D 1.190(6) . ?
C26D C27D 1.438(6) . ?
C27D C28D 1.393(6) . ?
C27D C32D 1.401(6) . ?
C28D C29D 1.375(6) . ?
C28D H28D 0.9500 . ?
C29D C30D 1.392(6) . ?
C29D H29D 0.9500 . ?
C30D O33D 1.364(5) . ?
C30D C31D 1.384(6) . ?
C31D C32D 1.387(6) . ?
C31D H31D 0.9500 . ?
C32D H32D 0.9500 . ?
C34D O33D 1.435(6) . ?
C34D H34J 0.9800 . ?
C34D H34K 0.9800 . ?
C34D H34L 0.9800 . ?
O1E Cl1E 1.383(7) . ?
O2E Cl1E 1.441(6) . ?
O3E Cl1E 1.386(7) . ?
O4E Cl1E 1.424(7) . ?
O5E Cl2E 1.398(8) . ?
O6E Cl2E 1.363(9) . ?
O7E Cl2E 1.421(9) . ?
O8E Cl2E 1.395(8) . ?
O1F Cl1F 1.428(3) . ?
O2F Cl1F 1.444(3) . ?
O3F Cl1F 1.438(3) . ?
O4F Cl1F 1.425(3) . ?
O1G Cl1G 1.425(4) . ?
O2G Cl1G 1.430(4) . ?
O3G Cl1G 1.436(3) . ?
O4G Cl1G 1.438(3) . ?
O1H Cl1H 1.418(4) . ?
O2H Cl1H 1.419(4) . ?
O3H Cl1H 1.416(4) . ?
O4H Cl1H 1.423(5) . ?
C2S N1S 1.1382(10) . ?
C2S C3S 1.4521(10) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C5S N4S 1.1378(10) . ?
C5S C6S 1.4518(10) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C2T N1T 1.1378(10) . ?
C2T C3T 1.4519(10) . ?
C3T H3T1 0.9800 . ?
C3T H3T2 0.9800 . ?
C3T H3T3 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
N8B Cd1A N8A 170.93(12) . . ?
N8B Cd1A N1A 114.53(12) . . ?
N8A Cd1A N1A 70.21(13) . . ?
N8B Cd1A N18B 70.33(12) . . ?
N8A Cd1A N18B 101.93(12) . . ?
N1A Cd1A N18B 96.05(13) . . ?
N8B Cd1A N1B 70.23(12) . . ?
N8A Cd1A N1B 117.49(12) . . ?
N1A Cd1A N1B 98.79(13) . . ?
N18B Cd1A N1B 140.54(12) . . ?
N8B Cd1A N18A 105.54(11) . . ?
N8A Cd1A N18A 68.87(11) . . ?
N1A Cd1A N18A 138.91(12) . . ?
N18B Cd1A N18A 88.83(12) . . ?
N1B Cd1A N18A 102.96(13) . . ?
N8D Cd1B N8C 166.98(12) . . ?
N8D Cd1B N18C 119.05(12) . . ?
N8C Cd1B N18C 70.71(12) . . ?
N8D Cd1B N1C 100.61(11) . . ?
N8C Cd1B N1C 70.03(11) . . ?
N18C Cd1B N1C 140.34(12) . . ?
N8D Cd1B N18D 70.58(12) . . ?
N8C Cd1B N18D 118.45(12) . . ?
N18C Cd1B N18D 97.42(13) . . ?
N1C Cd1B N18D 96.18(13) . . ?
N8D Cd1B N1D 70.44(11) . . ?
N8C Cd1B N1D 100.20(11) . . ?
N18C Cd1B N1D 100.20(13) . . ?
N1C Cd1B N1D 92.01(12) . . ?
N18D Cd1B N1D 141.00(11) . . ?
N1A C2A C3A 122.3(5) . . ?
N1A C2A H2A 118.9 . . ?
C3A C2A H2A 118.9 . . ?
C4A C3A C2A 118.7(5) . . ?
C4A C3A H3A 120.7 . . ?
C2A C3A H3A 120.7 . . ?
C5A C4A C3A 120.1(5) . . ?
C5A C4A H4A 119.9 . . ?
C3A C4A H4A 119.9 . . ?
C4A C5A C6A 118.7(5) . . ?
C4A C5A H5A 120.7 . . ?
C6A C5A H5A 120.7 . . ?
N1A C6A C5A 121.3(4) . . ?
N1A C6A C7A 116.5(4) . . ?
C5A C6A C7A 122.1(4) . . ?
N8A C7A C12A 120.4(4) . . ?
N8A C7A C6A 115.7(4) . . ?
C12A C7A C6A 123.9(4) . . ?
N8A C9A C10A 121.8(4) . . ?
N8A C9A C13A 114.9(3) . . ?
C10A C9A C13A 123.3(4) . . ?
C9A C10A C11A 119.5(4) . . ?
C9A C10A H10A 120.2 . . ?
C11A C10A H10A 120.2 . . ?
C12A C11A C10A 117.4(4) . . ?
C12A C11A C19A 121.1(4) . . ?
C10A C11A C19A 121.5(4) . . ?
C7A C12A C11A 120.8(4) . . ?
C7A C12A H12A 119.6 . . ?
C11A C12A H12A 119.6 . . ?
N18A C13A C14A 121.7(4) . . ?
N18A C13A C9A 115.0(4) . . ?
C14A C13A C9A 123.2(3) . . ?
C13A C14A C15A 118.9(4) . . ?
C13A C14A H14A 120.6 . . ?
C15A C14A H14A 120.6 . . ?
C16A C15A C14A 119.5(4) . . ?
C16A C15A H15A 120.3 . . ?
C14A C15A H15A 120.3 . . ?
C17A C16A C15A 118.4(4) . . ?
C17A C16A H16A 120.8 . . ?
C15A C16A H16A 120.8 . . ?
N18A C17A C16A 123.2(4) . . ?
N18A C17A H17A 118.4 . . ?
C16A C17A H17A 118.4 . . ?
C24A C19A C20A 118.2(4) . . ?
C24A C19A C11A 121.8(4) . . ?
C20A C19A C11A 119.9(4) . . ?
C21A C20A C19A 119.1(5) . . ?
C21A C20A H20A 120.4 . . ?
C19A C20A H20A 120.4 . . ?
C22A C21A C20A 122.1(5) . . ?
C22A C21A H21A 118.9 . . ?
C20A C21A H21A 118.9 . . ?
C21A C22A C23A 117.9(4) . . ?
C21A C22A C25A 118.9(5) . . ?
C23A C22A C25A 123.3(6) . . ?
C24A C23A C22A 120.6(5) . . ?
C24A C23A H23A 119.7 . . ?
C22A C23A H23A 119.7 . . ?
C19A C24A C23A 122.0(4) . . ?
C19A C24A H24A 119.0 . . ?
C23A C24A H24A 119.0 . . ?
C26A C25A C22A 174.7(7) . . ?
C25A C26A C27A 177.5(7) . . ?
C32A C27A C28A 118.7(4) . . ?
C32A C27A C26A 122.1(5) . . ?
C28A C27A C26A 119.2(5) . . ?
C29A C28A C27A 120.5(5) . . ?
C29A C28A H28A 119.8 . . ?
C27A C28A H28A 119.8 . . ?
C28A C29A C30A 119.7(5) . . ?
C28A C29A H29A 120.2 . . ?
C30A C29A H29A 120.2 . . ?
C31A C30A O33A 124.2(5) . . ?
C31A C30A C29A 120.6(4) . . ?
O33A C30A C29A 115.2(5) . . ?
C30A C31A C32A 119.9(5) . . ?
C30A C31A H31A 120.1 . . ?
C32A C31A H31A 120.1 . . ?
C27A C32A C31A 120.6(5) . . ?
C27A C32A H32A 119.7 . . ?
C31A C32A H32A 119.7 . . ?
O33A C34A H34A 109.5 . . ?
O33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
O33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C2A N1A C6A 118.9(4) . . ?
C2A N1A Cd1A 122.8(3) . . ?
C6A N1A Cd1A 118.2(3) . . ?
C9A N8A C7A 120.0(3) . . ?
C9A N8A Cd1A 120.9(2) . . ?
C7A N8A Cd1A 118.4(3) . . ?
C17A N18A C13A 118.2(4) . . ?
C17A N18A Cd1A 121.6(3) . . ?
C13A N18A Cd1A 118.3(3) . . ?
C30A O33A C34A 116.8(5) . . ?
N1B C2B C3B 123.4(4) . . ?
N1B C2B H2B 118.3 . . ?
C3B C2B H2B 118.3 . . ?
C2B C3B C4B 118.6(4) . . ?
C2B C3B H3B 120.7 . . ?
C4B C3B H3B 120.7 . . ?
C3B C4B C5B 119.4(5) . . ?
C3B C4B H4B 120.3 . . ?
C5B C4B H4B 120.3 . . ?
C6B C5B C4B 119.2(4) . . ?
C6B C5B H5B 120.4 . . ?
C4B C5B H5B 120.4 . . ?
N1B C6B C5B 121.5(4) . . ?
N1B C6B C7B 116.1(4) . . ?
C5B C6B C7B 122.4(4) . . ?
N8B C7B C12B 121.9(4) . . ?
N8B C7B C6B 115.5(3) . . ?
C12B C7B C6B 122.6(4) . . ?
N8B C9B C10B 121.5(4) . . ?
N8B C9B C13B 116.0(3) . . ?
C10B C9B C13B 122.5(4) . . ?
C9B C10B C11B 119.7(4) . . ?
C9B C10B H10B 120.2 . . ?
C11B C10B H10B 120.2 . . ?
C10B C11B C12B 117.6(4) . . ?
C10B C11B C19B 120.9(4) . . ?
C12B C11B C19B 121.4(4) . . ?
C7B C12B C11B 119.2(4) . . ?
C7B C12B H12B 120.4 . . ?
C11B C12B H12B 120.4 . . ?
N18B C13B C14B 121.1(4) . . ?
N18B C13B C9B 116.1(4) . . ?
C14B C13B C9B 122.8(4) . . ?
C13B C14B C15B 119.1(5) . . ?
C13B C14B H14B 120.4 . . ?
C15B C14B H14B 120.5 . . ?
C16B C15B C14B 119.7(5) . . ?
C16B C15B H15B 120.2 . . ?
C14B C15B H15B 120.2 . . ?
C15B C16B C17B 118.2(5) . . ?
C15B C16B H16B 120.9 . . ?
C17B C16B H16B 120.9 . . ?
N18B C17B C16B 122.8(5) . . ?
N18B C17B H17B 118.6 . . ?
C16B C17B H17B 118.6 . . ?
C24B C19B C20B 118.8(4) . . ?
C24B C19B C11B 119.9(4) . . ?
C20B C19B C11B 121.3(4) . . ?
C21B C20B C19B 120.7(4) . . ?
C21B C20B H20B 119.6 . . ?
C19B C20B H20B 119.6 . . ?
C20B C21B C22B 120.9(5) . . ?
C20B C21B H21B 119.5 . . ?
C22B C21B H21B 119.5 . . ?
C23B C22B C21B 118.2(4) . . ?
C23B C22B C25B 120.3(4) . . ?
C21B C22B C25B 121.3(4) . . ?
C24B C23B C22B 120.6(4) . . ?
C24B C23B H23B 119.7 . . ?
C22B C23B H23B 119.7 . . ?
C19B C24B C23B 120.6(4) . . ?
C19B C24B H24B 119.7 . . ?
C23B C24B H24B 119.7 . . ?
C26B C25B C22B 174.7(5) . . ?
C25B C26B C27B 178.2(5) . . ?
C28B C27B C32B 118.4(4) . . ?
C28B C27B C26B 120.3(4) . . ?
C32B C27B C26B 121.3(4) . . ?
C29B C28B C27B 120.7(5) . . ?
C29B C28B H28B 119.6 . . ?
C27B C28B H28B 119.6 . . ?
C28B C29B C30B 120.3(4) . . ?
C28B C29B H29B 119.8 . . ?
C30B C29B H29B 119.8 . . ?
O33B C30B C29B 124.4(4) . . ?
O33B C30B C31B 116.1(4) . . ?
C29B C30B C31B 119.6(4) . . ?
C32B C31B C30B 120.1(4) . . ?
C32B C31B H31B 119.9 . . ?
C30B C31B H31B 119.9 . . ?
C31B C32B C27B 120.9(4) . . ?
C31B C32B H32B 119.5 . . ?
C27B C32B H32B 119.5 . . ?
O33B C34B H34D 109.5 . . ?
O33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
O33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C2B N1B C6B 117.9(4) . . ?
C2B N1B Cd1A 124.5(3) . . ?
C6B N1B Cd1A 117.6(3) . . ?
C9B N8B C7B 120.1(3) . . ?
C9B N8B Cd1A 119.4(3) . . ?
C7B N8B Cd1A 120.3(3) . . ?
C17B N18B C13B 119.0(4) . . ?
C17B N18B Cd1A 123.2(3) . . ?
C13B N18B Cd1A 117.7(3) . . ?
C30B O33B C34B 117.1(4) . . ?
N1C C2C C3C 123.1(4) . . ?
N1C C2C H2C 118.5 . . ?
C3C C2C H2C 118.5 . . ?
C2C C3C C4C 118.3(4) . . ?
C2C C3C H3C 120.9 . . ?
C4C C3C H3C 120.9 . . ?
C3C C4C C5C 119.4(4) . . ?
C3C C4C H4C 120.3 . . ?
C5C C4C H4C 120.3 . . ?
C6C C5C C4C 119.3(4) . . ?
C6C C5C H5C 120.4 . . ?
C4C C5C H5C 120.4 . . ?
N1C C6C C5C 121.6(4) . . ?
N1C C6C C7C 115.7(4) . . ?
C5C C6C C7C 122.6(4) . . ?
N8C C7C C12C 121.3(4) . . ?
N8C C7C C6C 116.0(3) . . ?
C12C C7C C6C 122.7(4) . . ?
N8C C9C C10C 121.0(4) . . ?
N8C C9C C13C 115.3(3) . . ?
C10C C9C C13C 123.7(4) . . ?
C11C C10C C9C 120.5(4) . . ?
C11C C10C H10C 119.7 . . ?
C9C C10C H10C 119.7 . . ?
C10C C11C C12C 117.1(3) . . ?
C10C C11C C19C 121.4(4) . . ?
C12C C11C C19C 121.5(4) . . ?
C7C C12C C11C 120.0(4) . . ?
C7C C12C H12C 120.0 . . ?
C11C C12C H12C 120.0 . . ?
N18C C13C C14C 120.5(4) . . ?
N18C C13C C9C 116.6(4) . . ?
C14C C13C C9C 122.9(4) . . ?
C15C C14C C13C 119.5(4) . . ?
C15C C14C H14C 120.3 . . ?
C13C C14C H14C 120.3 . . ?
C16C C15C C14C 119.9(5) . . ?
C16C C15C H15C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C15C C16C C17C 118.6(5) . . ?
C15C C16C H16C 120.7 . . ?
C17C C16C H16C 120.7 . . ?
N18C C17C C16C 122.0(5) . . ?
N18C C17C H17C 119.0 . . ?
C16C C17C H17C 119.0 . . ?
C24C C19C C20C 116.9(4) . . ?
C24C C19C C11C 121.2(4) . . ?
C20C C19C C11C 121.9(4) . . ?
C21C C20C C19C 121.7(4) . . ?
C21C C20C H20C 119.2 . . ?
C19C C20C H20C 119.2 . . ?
C20C C21C C22C 120.4(4) . . ?
C20C C21C H21C 119.8 . . ?
C22C C21C H21C 119.8 . . ?
C23C C22C C21C 118.8(4) . . ?
C23C C22C C25C 119.1(4) . . ?
C21C C22C C25C 122.2(4) . . ?
C24C C23C C22C 120.4(4) . . ?
C24C C23C H23C 119.8 . . ?
C22C C23C H23C 119.8 . . ?
C23C C24C C19C 121.9(4) . . ?
C23C C24C H24C 119.1 . . ?
C19C C24C H24C 119.1 . . ?
C26C C25C C22C 176.0(5) . . ?
C25C C26C C27C 177.6(5) . . ?
C28C C27C C32C 118.4(4) . . ?
C28C C27C C26C 121.5(4) . . ?
C32C C27C C26C 120.0(4) . . ?
C27C C28C C29C 121.3(4) . . ?
C27C C28C H28C 119.4 . . ?
C29C C28C H28C 119.4 . . ?
C30C C29C C28C 119.4(4) . . ?
C30C C29C H29C 120.3 . . ?
C28C C29C H29C 120.3 . . ?
O33C C30C C29C 124.7(4) . . ?
O33C C30C C31C 115.0(4) . . ?
C29C C30C C31C 120.3(4) . . ?
C30C C31C C32C 120.3(4) . . ?
C30C C31C H31C 119.8 . . ?
C32C C31C H31C 119.8 . . ?
C31C C32C C27C 120.2(4) . . ?
C31C C32C H32C 119.9 . . ?
C27C C32C H32C 119.9 . . ?
O33C C34C H34G 109.5 . . ?
O33C C34C H34H 109.5 . . ?
H34G C34C H34H 109.5 . . ?
O33C C34C H34I 109.5 . . ?
H34G C34C H34I 109.5 . . ?
H34H C34C H34I 109.5 . . ?
C2C N1C C6C 118.3(4) . . ?
C2C N1C Cd1B 124.1(3) . . ?
C6C N1C Cd1B 117.4(3) . . ?
C7C N8C C9C 120.0(3) . . ?
C7C N8C Cd1B 120.1(2) . . ?
C9C N8C Cd1B 119.7(3) . . ?
C17C N18C C13C 119.5(4) . . ?
C17C N18C Cd1B 123.0(3) . . ?
C13C N18C Cd1B 117.4(3) . . ?
C30C O33C C34C 117.9(4) . . ?
N1D C2D C3D 123.4(4) . . ?
N1D C2D H2D 118.3 . . ?
C3D C2D H2D 118.3 . . ?
C2D C3D C4D 118.6(4) . . ?
C2D C3D H3D 120.7 . . ?
C4D C3D H3D 120.7 . . ?
C3D C4D C5D 119.1(5) . . ?
C3D C4D H4D 120.4 . . ?
C5D C4D H4D 120.4 . . ?
C6D C5D C4D 119.3(4) . . ?
C6D C5D H5D 120.3 . . ?
C4D C5D H5D 120.3 . . ?
N1D C6D C5D 121.5(4) . . ?
N1D C6D C7D 116.0(4) . . ?
C5D C6D C7D 122.5(4) . . ?
N8D C7D C12D 121.7(4) . . ?
N8D C7D C6D 116.5(3) . . ?
C12D C7D C6D 121.8(4) . . ?
N8D C9D C10D 120.8(4) . . ?
N8D C9D C13D 115.4(3) . . ?
C10D C9D C13D 123.8(4) . . ?
C9D C10D C11D 120.1(4) . . ?
C9D C10D H10D 119.9 . . ?
C11D C10D H10D 119.9 . . ?
C10D C11D C12D 118.1(4) . . ?
C10D C11D C19D 122.6(4) . . ?
C12D C11D C19D 119.3(4) . . ?
C7D C12D C11D 119.1(4) . . ?
C7D C12D H12D 120.4 . . ?
C11D C12D H12D 120.4 . . ?
N18D C13D C14D 120.2(4) . . ?
N18D C13D C9D 117.0(4) . . ?
C14D C13D C9D 122.8(4) . . ?
C15D C14D C13D 120.0(4) . . ?
C15D C14D H14D 120.0 . . ?
C13D C14D H14D 120.0 . . ?
C14D C15D C16D 119.3(4) . . ?
C14D C15D H15D 120.4 . . ?
C16D C15D H15D 120.4 . . ?
C17D C16D C15D 118.0(5) . . ?
C17D C16D H16D 121.0 . . ?
C15D C16D H16D 121.0 . . ?
N18D C17D C16D 123.3(4) . . ?
N18D C17D H17D 118.4 . . ?
C16D C17D H17D 118.4 . . ?
C20D C19D C24D 118.4(4) . . ?
C20D C19D C11D 120.9(4) . . ?
C24D C19D C11D 120.7(4) . . ?
C19D C20D C21D 121.4(4) . . ?
C19D C20D H20D 119.3 . . ?
C21D C20D H20D 119.3 . . ?
C20D C21D C22D 120.0(4) . . ?
C20D C21D H21D 120.0 . . ?
C22D C21D H21D 120.0 . . ?
C23D C22D C21D 118.5(4) . . ?
C23D C22D C25D 121.4(4) . . ?
C21D C22D C25D 120.1(4) . . ?
C22D C23D C24D 121.1(4) . . ?
C22D C23D H23D 119.5 . . ?
C24D C23D H23D 119.5 . . ?
C23D C24D C19D 120.6(4) . . ?
C23D C24D H24D 119.7 . . ?
C19D C24D H24D 119.7 . . ?
C26D C25D C22D 179.2(6) . . ?
C25D C26D C27D 178.0(5) . . ?
C28D C27D C32D 118.3(4) . . ?
C28D C27D C26D 121.3(4) . . ?
C32D C27D C26D 120.3(4) . . ?
C29D C28D C27D 121.0(4) . . ?
C29D C28D H28D 119.5 . . ?
C27D C28D H28D 119.5 . . ?
C28D C29D C30D 120.0(5) . . ?
C28D C29D H29D 120.0 . . ?
C30D C29D H29D 120.0 . . ?
O33D C30D C31D 124.3(4) . . ?
O33D C30D C29D 115.5(4) . . ?
C31D C30D C29D 120.2(4) . . ?
C30D C31D C32D 119.4(4) . . ?
C30D C31D H31D 120.3 . . ?
C32D C31D H31D 120.3 . . ?
C31D C32D C27D 121.0(4) . . ?
C31D C32D H32D 119.5 . . ?
C27D C32D H32D 119.5 . . ?
O33D C34D H34J 109.5 . . ?
O33D C34D H34K 109.5 . . ?
H34J C34D H34K 109.5 . . ?
O33D C34D H34L 109.5 . . ?
H34J C34D H34L 109.5 . . ?
H34K C34D H34L 109.5 . . ?
C6D N1D C2D 118.0(4) . . ?
C6D N1D Cd1B 117.3(3) . . ?
C2D N1D Cd1B 124.7(3) . . ?
C7D N8D C9D 120.2(3) . . ?
C7D N8D Cd1B 119.7(2) . . ?
C9D N8D Cd1B 120.1(3) . . ?
C17D N18D C13D 119.2(4) . . ?
C17D N18D Cd1B 124.1(3) . . ?
C13D N18D Cd1B 116.6(3) . . ?
C30D O33D C34D 117.6(4) . . ?
O1E Cl1E O3E 118.6(7) . . ?
O1E Cl1E O4E 104.5(5) . . ?
O3E Cl1E O4E 108.6(7) . . ?
O1E Cl1E O2E 107.0(6) . . ?
O3E Cl1E O2E 111.4(6) . . ?
O4E Cl1E O2E 105.8(5) . . ?
O6E Cl2E O8E 111.5(9) . . ?
O6E Cl2E O5E 115.6(10) . . ?
O8E Cl2E O5E 105.5(7) . . ?
O6E Cl2E O7E 110.7(9) . . ?
O8E Cl2E O7E 108.1(8) . . ?
O5E Cl2E O7E 104.8(9) . . ?
O4F Cl1F O1F 110.3(2) . . ?
O4F Cl1F O3F 109.6(2) . . ?
O1F Cl1F O3F 109.2(2) . . ?
O4F Cl1F O2F 110.2(2) . . ?
O1F Cl1F O2F 109.06(19) . . ?
O3F Cl1F O2F 108.4(2) . . ?
O1G Cl1G O2G 109.7(3) . . ?
O1G Cl1G O3G 109.7(2) . . ?
O2G Cl1G O3G 107.8(2) . . ?
O1G Cl1G O4G 110.1(2) . . ?
O2G Cl1G O4G 110.1(2) . . ?
O3G Cl1G O4G 109.4(2) . . ?
O3H Cl1H O1H 110.1(3) . . ?
O3H Cl1H O2H 111.0(3) . . ?
O1H Cl1H O2H 110.2(3) . . ?
O3H Cl1H O4H 110.7(3) . . ?
O1H Cl1H O4H 105.2(3) . . ?
O2H Cl1H O4H 109.5(3) . . ?
N1S C2S C3S 173.8(11) . . ?
C2S C3S H3S1 109.5 . . ?
C2S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C2S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
N4S C5S C6S 175(2) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
N1T C2T C3T 174.3(17) . . ?
C2T C3T H3T1 109.5 . . ?
C2T C3T H3T2 109.5 . . ?
H3T1 C3T H3T2 109.5 . . ?
C2T C3T H3T3 109.5 . . ?
H3T1 C3T H3T3 109.5 . . ?
H3T2 C3T H3T3 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
N1A C2A C3A C4A -0.4(9) . . . . ?
C2A C3A C4A C5A 1.0(9) . . . . ?
C3A C4A C5A C6A -1.2(8) . . . . ?
C4A C5A C6A N1A 0.8(7) . . . . ?
C4A C5A C6A C7A 178.6(5) . . . . ?
N1A C6A C7A N8A 9.3(6) . . . . ?
C5A C6A C7A N8A -168.5(4) . . . . ?
N1A C6A C7A C12A -171.6(4) . . . . ?
C5A C6A C7A C12A 10.6(7) . . . . ?
N8A C9A C10A C11A 1.0(6) . . . . ?
C13A C9A C10A C11A 178.8(4) . . . . ?
C9A C10A C11A C12A -2.3(6) . . . . ?
C9A C10A C11A C19A 177.6(4) . . . . ?
N8A C7A C12A C11A 1.0(6) . . . . ?
C6A C7A C12A C11A -178.1(4) . . . . ?
C10A C11A C12A C7A 1.3(6) . . . . ?
C19A C11A C12A C7A -178.5(4) . . . . ?
N8A C9A C13A N18A -16.4(5) . . . . ?
C10A C9A C13A N18A 165.7(4) . . . . ?
N8A C9A C13A C14A 162.2(4) . . . . ?
C10A C9A C13A C14A -15.7(6) . . . . ?
N18A C13A C14A C15A 1.5(6) . . . . ?
C9A C13A C14A C15A -177.0(4) . . . . ?
C13A C14A C15A C16A -0.4(6) . . . . ?
C14A C15A C16A C17A -0.9(7) . . . . ?
C15A C16A C17A N18A 1.3(7) . . . . ?
C12A C11A C19A C24A 158.5(4) . . . . ?
C10A C11A C19A C24A -21.3(6) . . . . ?
C12A C11A C19A C20A -20.3(6) . . . . ?
C10A C11A C19A C20A 159.9(4) . . . . ?
C24A C19A C20A C21A 0.2(7) . . . . ?
C11A C19A C20A C21A 179.1(4) . . . . ?
C19A C20A C21A C22A -1.3(7) . . . . ?
C20A C21A C22A C23A 1.8(7) . . . . ?
C20A C21A C22A C25A -178.2(4) . . . . ?
C21A C22A C23A C24A -1.2(7) . . . . ?
C25A C22A C23A C24A 178.7(5) . . . . ?
C20A C19A C24A C23A 0.3(7) . . . . ?
C11A C19A C24A C23A -178.6(4) . . . . ?
C22A C23A C24A C19A 0.2(8) . . . . ?
C32A C27A C28A C29A -1.4(7) . . . . ?
C26A C27A C28A C29A 178.8(5) . . . . ?
C27A C28A C29A C30A -0.2(8) . . . . ?
C28A C29A C30A C31A 1.3(8) . . . . ?
C28A C29A C30A O33A 179.9(4) . . . . ?
O33A C30A C31A C32A -179.2(5) . . . . ?
C29A C30A C31A C32A -0.8(8) . . . . ?
C28A C27A C32A C31A 2.0(7) . . . . ?
C26A C27A C32A C31A -178.2(5) . . . . ?
C30A C31A C32A C27A -1.0(8) . . . . ?
C3A C2A N1A C6A 0.0(8) . . . . ?
C3A C2A N1A Cd1A -175.8(4) . . . . ?
C5A C6A N1A C2A -0.2(7) . . . . ?
C7A C6A N1A C2A -178.1(4) . . . . ?
C5A C6A N1A Cd1A 175.8(3) . . . . ?
C7A C6A N1A Cd1A -2.1(5) . . . . ?
C10A C9A N8A C7A 1.3(6) . . . . ?
C13A C9A N8A C7A -176.6(4) . . . . ?
C10A C9A N8A Cd1A -169.5(3) . . . . ?
C13A C9A N8A Cd1A 12.6(5) . . . . ?
C12A C7A N8A C9A -2.3(6) . . . . ?
C6A C7A N8A C9A 176.9(4) . . . . ?
C12A C7A N8A Cd1A 168.7(3) . . . . ?
C6A C7A N8A Cd1A -12.1(5) . . . . ?
C16A C17A N18A C13A -0.3(7) . . . . ?
C16A C17A N18A Cd1A 163.9(3) . . . . ?
C14A C13A N18A C17A -1.2(6) . . . . ?
C9A C13A N18A C17A 177.5(4) . . . . ?
C14A C13A N18A Cd1A -165.9(3) . . . . ?
C9A C13A N18A Cd1A 12.7(5) . . . . ?
C31A C30A O33A C34A -14.4(7) . . . . ?
C29A C30A O33A C34A 167.1(5) . . . . ?
N1B C2B C3B C4B -0.4(8) . . . . ?
C2B C3B C4B C5B 0.4(8) . . . . ?
C3B C4B C5B C6B -0.2(8) . . . . ?
C4B C5B C6B N1B 0.0(7) . . . . ?
C4B C5B C6B C7B -179.9(4) . . . . ?
N1B C6B C7B N8B -3.5(5) . . . . ?
C5B C6B C7B N8B 176.4(4) . . . . ?
N1B C6B C7B C12B 175.9(4) . . . . ?
C5B C6B C7B C12B -4.2(6) . . . . ?
N8B C9B C10B C11B 1.8(6) . . . . ?
C13B C9B C10B C11B -178.6(4) . . . . ?
C9B C10B C11B C12B 0.4(6) . . . . ?
C9B C10B C11B C19B 178.7(4) . . . . ?
N8B C7B C12B C11B 2.1(6) . . . . ?
C6B C7B C12B C11B -177.3(4) . . . . ?
C10B C11B C12B C7B -2.3(6) . . . . ?
C19B C11B C12B C7B 179.4(4) . . . . ?
N8B C9B C13B N18B 8.3(6) . . . . ?
C10B C9B C13B N18B -171.3(4) . . . . ?
N8B C9B C13B C14B -172.3(4) . . . . ?
C10B C9B C13B C14B 8.1(7) . . . . ?
N18B C13B C14B C15B 2.1(7) . . . . ?
C9B C13B C14B C15B -177.3(4) . . . . ?
C13B C14B C15B C16B -0.4(8) . . . . ?
C14B C15B C16B C17B -2.1(8) . . . . ?
C15B C16B C17B N18B 3.0(8) . . . . ?
C10B C11B C19B C24B -30.0(6) . . . . ?
C12B C11B C19B C24B 148.2(4) . . . . ?
C10B C11B C19B C20B 151.4(4) . . . . ?
C12B C11B C19B C20B -30.4(6) . . . . ?
C24B C19B C20B C21B -2.4(7) . . . . ?
C11B C19B C20B C21B 176.2(4) . . . . ?
C19B C20B C21B C22B -1.3(7) . . . . ?
C20B C21B C22B C23B 4.4(7) . . . . ?
C20B C21B C22B C25B -171.7(5) . . . . ?
C21B C22B C23B C24B -3.7(7) . . . . ?
C25B C22B C23B C24B 172.3(4) . . . . ?
C20B C19B C24B C23B 3.0(7) . . . . ?
C11B C19B C24B C23B -175.7(4) . . . . ?
C22B C23B C24B C19B 0.1(7) . . . . ?
C32B C27B C28B C29B 0.4(7) . . . . ?
C26B C27B C28B C29B 178.1(5) . . . . ?
C27B C28B C29B C30B -0.5(8) . . . . ?
C28B C29B C30B O33B -179.3(4) . . . . ?
C28B C29B C30B C31B 0.1(7) . . . . ?
O33B C30B C31B C32B 179.8(4) . . . . ?
C29B C30B C31B C32B 0.3(7) . . . . ?
C30B C31B C32B C27B -0.3(7) . . . . ?
C28B C27B C32B C31B 0.0(7) . . . . ?
C26B C27B C32B C31B -177.7(4) . . . . ?
C3B C2B N1B C6B 0.2(7) . . . . ?
C3B C2B N1B Cd1A 179.7(4) . . . . ?
C5B C6B N1B C2B 0.0(6) . . . . ?
C7B C6B N1B C2B 179.9(4) . . . . ?
C5B C6B N1B Cd1A -179.5(3) . . . . ?
C7B C6B N1B Cd1A 0.4(5) . . . . ?
C10B C9B N8B C7B -2.1(6) . . . . ?
C13B C9B N8B C7B 178.3(4) . . . . ?
C10B C9B N8B Cd1A 172.4(3) . . . . ?
C13B C9B N8B Cd1A -7.2(5) . . . . ?
C12B C7B N8B C9B 0.1(6) . . . . ?
C6B C7B N8B C9B 179.6(4) . . . . ?
C12B C7B N8B Cd1A -174.3(3) . . . . ?
C6B C7B N8B Cd1A 5.1(5) . . . . ?
C16B C17B N18B C13B -1.4(7) . . . . ?
C16B C17B N18B Cd1A -177.6(4) . . . . ?
C14B C13B N18B C17B -1.2(7) . . . . ?
C9B C13B N18B C17B 178.2(4) . . . . ?
C14B C13B N18B Cd1A 175.2(4) . . . . ?
C9B C13B N18B Cd1A -5.4(5) . . . . ?
C29B C30B O33B C34B -7.2(7) . . . . ?
C31B C30B O33B C34B 173.3(4) . . . . ?
N1C C2C C3C C4C -0.2(7) . . . . ?
C2C C3C C4C C5C 0.4(7) . . . . ?
C3C C4C C5C C6C 0.1(7) . . . . ?
C4C C5C C6C N1C -0.8(7) . . . . ?
C4C C5C C6C C7C 178.8(4) . . . . ?
N1C C6C C7C N8C -0.7(5) . . . . ?
C5C C6C C7C N8C 179.7(4) . . . . ?
N1C C6C C7C C12C 179.3(4) . . . . ?
C5C C6C C7C C12C -0.4(6) . . . . ?
N8C C9C C10C C11C 1.5(6) . . . . ?
C13C C9C C10C C11C -178.9(4) . . . . ?
C9C C10C C11C C12C -1.6(6) . . . . ?
C9C C10C C11C C19C 179.0(4) . . . . ?
N8C C7C C12C C11C 1.1(6) . . . . ?
C6C C7C C12C C11C -178.8(4) . . . . ?
C10C C11C C12C C7C 0.3(6) . . . . ?
C19C C11C C12C C7C 179.7(4) . . . . ?
N8C C9C C13C N18C -4.9(6) . . . . ?
C10C C9C C13C N18C 175.5(4) . . . . ?
N8C C9C C13C C14C 176.0(4) . . . . ?
C10C C9C C13C C14C -3.6(7) . . . . ?
N18C C13C C14C C15C 2.0(8) . . . . ?
C9C C13C C14C C15C -179.0(5) . . . . ?
C13C C14C C15C C16C -1.3(9) . . . . ?
C14C C15C C16C C17C 0.0(9) . . . . ?
C15C C16C C17C N18C 0.7(9) . . . . ?
C10C C11C C19C C24C -7.6(6) . . . . ?
C12C C11C C19C C24C 173.1(4) . . . . ?
C10C C11C C19C C20C 172.1(4) . . . . ?
C12C C11C C19C C20C -7.3(6) . . . . ?
C24C C19C C20C C21C -0.8(6) . . . . ?
C11C C19C C20C C21C 179.5(4) . . . . ?
C19C C20C C21C C22C 0.8(7) . . . . ?
C20C C21C C22C C23C 0.1(7) . . . . ?
C20C C21C C22C C25C 179.7(4) . . . . ?
C21C C22C C23C C24C -0.9(7) . . . . ?
C25C C22C C23C C24C 179.5(4) . . . . ?
C22C C23C C24C C19C 0.9(7) . . . . ?
C20C C19C C24C C23C 0.0(6) . . . . ?
C11C C19C C24C C23C 179.6(4) . . . . ?
C32C C27C C28C C29C -2.6(7) . . . . ?
C26C C27C C28C C29C 176.2(4) . . . . ?
C27C C28C C29C C30C 0.3(7) . . . . ?
C28C C29C C30C O33C -178.2(4) . . . . ?
C28C C29C C30C C31C 2.6(7) . . . . ?
O33C C30C C31C C32C 177.6(4) . . . . ?
C29C C30C C31C C32C -3.0(7) . . . . ?
C30C C31C C32C C27C 0.6(7) . . . . ?
C28C C27C C32C C31C 2.1(7) . . . . ?
C26C C27C C32C C31C -176.7(4) . . . . ?
C3C C2C N1C C6C -0.6(7) . . . . ?
C3C C2C N1C Cd1B 173.1(4) . . . . ?
C5C C6C N1C C2C 1.1(6) . . . . ?
C7C C6C N1C C2C -178.6(4) . . . . ?
C5C C6C N1C Cd1B -173.1(3) . . . . ?
C7C C6C N1C Cd1B 7.3(5) . . . . ?
C12C C7C N8C C9C -1.3(6) . . . . ?
C6C C7C N8C C9C 178.7(4) . . . . ?
C12C C7C N8C Cd1B 173.4(3) . . . . ?
C6C C7C N8C Cd1B -6.6(5) . . . . ?
C10C C9C N8C C7C -0.1(6) . . . . ?
C13C C9C N8C C7C -179.7(4) . . . . ?
C10C C9C N8C Cd1B -174.8(3) . . . . ?
C13C C9C N8C Cd1B 5.6(5) . . . . ?
C16C C17C N18C C13C 0.0(8) . . . . ?
C16C C17C N18C Cd1B 177.5(4) . . . . ?
C14C C13C N18C C17C -1.4(7) . . . . ?
C9C C13C N18C C17C 179.5(4) . . . . ?
C14C C13C N18C Cd1B -178.9(4) . . . . ?
C9C C13C N18C Cd1B 1.9(5) . . . . ?
C29C C30C O33C C34C 8.6(7) . . . . ?
C31C C30C O33C C34C -172.2(4) . . . . ?
N1D C2D C3D C4D -0.9(7) . . . . ?
C2D C3D C4D C5D 0.4(8) . . . . ?
C3D C4D C5D C6D 0.8(8) . . . . ?
C4D C5D C6D N1D -1.6(7) . . . . ?
C4D C5D C6D C7D 177.6(4) . . . . ?
N1D C6D C7D N8D 0.5(6) . . . . ?
C5D C6D C7D N8D -178.7(4) . . . . ?
N1D C6D C7D C12D 179.2(4) . . . . ?
C5D C6D C7D C12D -0.1(7) . . . . ?
N8D C9D C10D C11D -1.2(6) . . . . ?
C13D C9D C10D C11D 178.0(4) . . . . ?
C9D C10D C11D C12D 1.5(6) . . . . ?
C9D C10D C11D C19D -178.4(4) . . . . ?
N8D C7D C12D C11D 1.5(6) . . . . ?
C6D C7D C12D C11D -177.1(4) . . . . ?
C10D C11D C12D C7D -1.6(6) . . . . ?
C19D C11D C12D C7D 178.2(4) . . . . ?
N8D C9D C13D N18D -5.3(5) . . . . ?
C10D C9D C13D N18D 175.5(4) . . . . ?
N8D C9D C13D C14D 174.6(4) . . . . ?
C10D C9D C13D C14D -4.6(6) . . . . ?
N18D C13D C14D C15D 0.3(6) . . . . ?
C9D C13D C14D C15D -179.6(4) . . . . ?
C13D C14D C15D C16D -1.5(7) . . . . ?
C14D C15D C16D C17D 1.1(7) . . . . ?
C15D C16D C17D N18D 0.7(8) . . . . ?
C10D C11D C19D C20D 158.5(4) . . . . ?
C12D C11D C19D C20D -21.4(6) . . . . ?
C10D C11D C19D C24D -20.1(6) . . . . ?
C12D C11D C19D C24D 160.1(4) . . . . ?
C24D C19D C20D C21D -1.0(7) . . . . ?
C11D C19D C20D C21D -179.6(4) . . . . ?
C19D C20D C21D C22D 0.7(7) . . . . ?
C20D C21D C22D C23D 0.3(7) . . . . ?
C20D C21D C22D C25D 179.4(4) . . . . ?
C21D C22D C23D C24D -1.0(7) . . . . ?
C25D C22D C23D C24D 180.0(5) . . . . ?
C22D C23D C24D C19D 0.6(7) . . . . ?
C20D C19D C24D C23D 0.3(7) . . . . ?
C11D C19D C24D C23D 178.9(4) . . . . ?
C32D C27D C28D C29D -0.5(7) . . . . ?
C26D C27D C28D C29D 176.3(5) . . . . ?
C27D C28D C29D C30D -1.0(8) . . . . ?
C28D C29D C30D O33D -178.5(4) . . . . ?
C28D C29D C30D C31D 1.9(7) . . . . ?
O33D C30D C31D C32D 179.2(4) . . . . ?
C29D C30D C31D C32D -1.3(7) . . . . ?
C30D C31D C32D C27D -0.2(7) . . . . ?
C28D C27D C32D C31D 1.1(7) . . . . ?
C26D C27D C32D C31D -175.8(4) . . . . ?
C5D C6D N1D C2D 1.1(6) . . . . ?
C7D C6D N1D C2D -178.1(4) . . . . ?
C5D C6D N1D Cd1B -179.3(4) . . . . ?
C7D C6D N1D Cd1B 1.4(5) . . . . ?
C3D C2D N1D C6D 0.1(7) . . . . ?
C3D C2D N1D Cd1B -179.4(3) . . . . ?
C12D C7D N8D C9D -1.2(6) . . . . ?
C6D C7D N8D C9D 177.5(4) . . . . ?
C12D C7D N8D Cd1B 179.0(3) . . . . ?
C6D C7D N8D Cd1B -2.3(5) . . . . ?
C10D C9D N8D C7D 1.0(6) . . . . ?
C13D C9D N8D C7D -178.3(4) . . . . ?
C10D C9D N8D Cd1B -179.2(3) . . . . ?
C13D C9D N8D Cd1B 1.6(5) . . . . ?
C16D C17D N18D C13D -2.0(8) . . . . ?
C16D C17D N18D Cd1B 172.7(4) . . . . ?
C14D C13D N18D C17D 1.5(6) . . . . ?
C9D C13D N18D C17D -178.6(4) . . . . ?
C14D C13D N18D Cd1B -173.5(3) . . . . ?
C9D C13D N18D Cd1B 6.4(5) . . . . ?
C31D C30D O33D C34D -2.1(7) . . . . ?
C29D C30D O33D C34D 178.3(4) . . . . ?

_refine_diff_density_max         0.822
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.077

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1008275'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5

_audit_creation_method           SHELXL-2013
_chemical_formula_moiety         'C33 H30 I N3 O Pt, C H2 Cl2'
_chemical_formula_sum            'C34 H32 Cl2 I N3 O Pt'
_chemical_formula_weight         891.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.96168(15)
_cell_length_b                   23.2974(4)
_cell_length_c                   25.7681(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.2317(15)
_cell_angle_gamma                90
_cell_volume                     6495.39(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    123.0(1)
_cell_measurement_reflns_used    12564
_cell_measurement_theta_min      3.9420
_cell_measurement_theta_max      74.1740

_exptl_crystal_description       lath
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    17.302
_shelx_estimated_absorpt_T_min   0.063
_shelx_estimated_absorpt_T_max   0.552
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model.
;

_diffrn_ambient_temperature      123.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_reflns_number            20527
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.475
_diffrn_reflns_theta_max         67.734
_diffrn_reflns_theta_full        67.750
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             11610
_reflns_number_gt                10364
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_molecular_graphics    
;
 Mercury CSD 3.3 (Macrae et al., 2008)
 &
 Persistence of Vision Pty. Ltd. (2004)
    Persistence of Vision Raytracer (Version 3.6)
    [Computer software].
      Retrieved from http://www.povray.org/download/
;

_refine_special_details          
;
 ADP restraints (RIGU, SIMU) were used on the solvent molecules.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²+65.1562P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11610
_refine_ls_number_parameters     765
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2A C 1.1544(8) 1.1639(4) 0.8120(3) 0.0381(19) Uani 1 1 d . . . . .
H2A H 1.2233 1.1604 0.7941 0.046 Uiso 1 1 calc R U . . .
C3A C 1.1632(8) 1.1997(4) 0.8539(3) 0.039(2) Uani 1 1 d . . . . .
H3A H 1.2370 1.2209 0.8646 0.047 Uiso 1 1 calc R U . . .
C4A C 1.0645(8) 1.2054(4) 0.8814(3) 0.0350(18) Uani 1 1 d . . . . .
H4A H 1.0699 1.2297 0.9112 0.042 Uiso 1 1 calc R U . . .
C5A C 0.9584(7) 1.1745(4) 0.8638(3) 0.0305(17) Uani 1 1 d . . . . .
H5A H 0.8890 1.1775 0.8815 0.037 Uiso 1 1 calc R U . . .
C6A C 0.9534(7) 1.1390(4) 0.8203(3) 0.0298(17) Uani 1 1 d . . . . .
C7A C 0.8404(7) 1.1073(4) 0.7976(3) 0.0307(17) Uani 1 1 d . . . . .
C9A C 0.7272(7) 1.0634(4) 0.7238(3) 0.0338(18) Uani 1 1 d . . . . .
C10A C 0.6302(8) 1.0536(4) 0.7514(3) 0.0356(18) Uani 1 1 d . . . . .
H10A H 0.5574 1.0352 0.7342 0.043 Uiso 1 1 calc R U . . .
C11A C 0.6376(7) 1.0700(4) 0.8033(3) 0.0321(17) Uani 1 1 d . . . . .
C12A C 0.7459(7) 1.0987(4) 0.8260(3) 0.0336(17) Uani 1 1 d . . . . .
H12A H 0.7539 1.1123 0.8612 0.040 Uiso 1 1 calc R U . . .
C13A C 0.7091(8) 1.0522(4) 0.6663(3) 0.0381(19) Uani 1 1 d . . . . .
C14A C 0.7359(9) 1.0946(5) 0.6318(4) 0.046(2) Uani 1 1 d . . . . .
H14A H 0.7702 1.1302 0.6450 0.055 Uiso 1 1 calc R U . . .
C15A C 0.7124(9) 1.0847(5) 0.5783(4) 0.052(3) Uani 1 1 d . . . . .
H15A H 0.7287 1.1132 0.5539 0.062 Uiso 1 1 calc R U . . .
C16A C 0.6640(9) 1.0315(6) 0.5613(4) 0.056(3) Uani 1 1 d . . . . .
H16A H 0.6473 1.0226 0.5249 0.068 Uiso 1 1 calc R U . . .
C17A C 0.6409(10) 0.9923(5) 0.5982(4) 0.055(3) Uani 1 1 d . . . . .
H17A H 0.6089 0.9559 0.5861 0.066 Uiso 1 1 calc R U . . .
C19A C 0.5343(7) 1.0622(4) 0.8333(3) 0.0314(17) Uani 1 1 d . . . . .
C20A C 0.5030(7) 1.1050(4) 0.8669(3) 0.0347(18) Uani 1 1 d . . . . .
H20A H 0.5525 1.1386 0.8726 0.042 Uiso 1 1 calc R U . . .
C21A C 0.4023(7) 1.0993(4) 0.8917(3) 0.0365(18) Uani 1 1 d . . . . .
H21A H 0.3822 1.1294 0.9138 0.044 Uiso 1 1 calc R U . . .
C22A C 0.3288(7) 1.0503(4) 0.8850(3) 0.0368(19) Uani 1 1 d . . . . .
C23A C 0.3630(8) 1.0062(4) 0.8538(4) 0.042(2) Uani 1 1 d . . . . .
H23A H 0.3167 0.9716 0.8501 0.050 Uiso 1 1 calc R U . . .
C24A C 0.4642(8) 1.0124(4) 0.8281(4) 0.041(2) Uani 1 1 d . . . . .
H24A H 0.4857 0.9821 0.8066 0.050 Uiso 1 1 calc R U . . .
C25A C 0.2164(8) 1.0458(4) 0.9071(3) 0.0369(19) Uani 1 1 d . . . . .
C26A C 0.1173(8) 1.0418(4) 0.9208(3) 0.0373(19) Uani 1 1 d . . . . .
C27A C -0.0038(7) 1.0383(4) 0.9353(3) 0.0354(18) Uani 1 1 d . . . . .
C28A C -0.0433(8) 1.0799(4) 0.9678(3) 0.0385(19) Uani 1 1 d . . . . .
H28A H 0.0110 1.1103 0.9805 0.046 Uiso 1 1 calc R U . . .
C29A C -0.1596(8) 1.0778(4) 0.9819(4) 0.040(2) Uani 1 1 d . . . . .
H29A H -0.1855 1.1068 1.0037 0.048 Uiso 1 1 calc R U . . .
C30A C -0.2382(7) 1.0328(4) 0.9639(3) 0.0353(19) Uani 1 1 d . . . . .
C31A C -0.2017(8) 0.9909(4) 0.9315(4) 0.040(2) Uani 1 1 d . . . . .
H31A H -0.2564 0.9606 0.9188 0.048 Uiso 1 1 calc R U . . .
C32A C -0.0847(8) 0.9937(4) 0.9177(4) 0.041(2) Uani 1 1 d . . . . .
H32A H -0.0592 0.9647 0.8959 0.049 Uiso 1 1 calc R U . . .
C34A C -0.3949(9) 1.0662(4) 1.0110(4) 0.047(2) Uani 1 1 d . . . . .
H34A H -0.3407 1.0644 1.0451 0.071 Uiso 1 1 calc R U . . .
H34B H -0.4798 1.0571 1.0156 0.071 Uiso 1 1 calc R U . . .
H34C H -0.3923 1.1049 0.9963 0.071 Uiso 1 1 calc R U . . .
C35A C 0.9929(9) 1.0201(5) 0.6656(4) 0.047(2) Uani 1 1 d . . . . .
H35A H 0.9682 1.0415 0.6329 0.071 Uiso 1 1 calc R U . . .
H35B H 0.9266 0.9936 0.6710 0.071 Uiso 1 1 calc R U . . .
H35C H 1.0684 0.9983 0.6634 0.071 Uiso 1 1 calc R U . . .
C36A C 1.2104(8) 1.0639(5) 0.7265(4) 0.053(3) Uani 1 1 d . . . . .
H36A H 1.2537 1.0583 0.7625 0.079 Uiso 1 1 calc R U . . .
H36B H 1.2445 1.0976 0.7111 0.079 Uiso 1 1 calc R U . . .
H36C H 1.2213 1.0299 0.7054 0.079 Uiso 1 1 calc R U . . .
C37A C 1.0322(8) 1.0040(4) 0.7745(4) 0.043(2) Uani 1 1 d . . . . .
H37A H 1.0865 0.9755 0.7621 0.065 Uiso 1 1 calc R U . . .
H37B H 0.9489 0.9880 0.7724 0.065 Uiso 1 1 calc R U . . .
H37C H 1.0643 1.0143 0.8110 0.065 Uiso 1 1 calc R U . . .
N1A N 1.0520(6) 1.1331(3) 0.7947(3) 0.0319(14) Uani 1 1 d . . . . .
N8A N 0.8336(6) 1.0885(3) 0.7468(3) 0.0321(15) Uani 1 1 d . . . . .
N18A N 0.6603(7) 1.0016(4) 0.6498(3) 0.0459(19) Uani 1 1 d . . . . .
O33A O -0.3546(5) 1.0261(3) 0.9763(3) 0.0445(15) Uani 1 1 d . . . . .
I1A I 1.02371(6) 1.17213(3) 0.66507(2) 0.04641(16) Uani 1 1 d . . . . .
Pt1A Pt 1.02547(3) 1.07655(2) 0.72784(2) 0.03365(11) Uani 1 1 d . . . . .
C2B C 1.4447(9) 0.7490(5) 0.7081(4) 0.051(3) Uani 1 1 d . . . . .
H2B H 1.5120 0.7540 0.6895 0.062 Uiso 1 1 calc R U . . .
C3B C 1.4587(9) 0.7120(5) 0.7494(4) 0.050(2) Uani 1 1 d . . . . .
H3B H 1.5341 0.6917 0.7591 0.060 Uiso 1 1 calc R U . . .
C4B C 1.3616(8) 0.7041(4) 0.7771(4) 0.045(2) Uani 1 1 d . . . . .
H4B H 1.3698 0.6789 0.8064 0.054 Uiso 1 1 calc R U . . .
C5B C 1.2516(8) 0.7340(4) 0.7613(4) 0.042(2) Uani 1 1 d . . . . .
H5B H 1.1832 0.7290 0.7793 0.050 Uiso 1 1 calc R U . . .
C6B C 1.2439(8) 0.7714(4) 0.7183(4) 0.040(2) Uani 1 1 d . . . . .
C7B C 1.1288(8) 0.8025(4) 0.6986(3) 0.038(2) Uani 1 1 d . . . . .
C9B C 1.0155(9) 0.8539(4) 0.6291(3) 0.041(2) Uani 1 1 d . . . . .
C10B C 0.9185(9) 0.8596(4) 0.6577(4) 0.041(2) Uani 1 1 d . . . . .
H10B H 0.8459 0.8796 0.6427 0.049 Uiso 1 1 calc R U . . .
C11B C 0.9258(8) 0.8366(4) 0.7078(3) 0.0372(19) Uani 1 1 d . . . . .
C12B C 1.0341(7) 0.8061(4) 0.7273(3) 0.0331(17) Uani 1 1 d . . . . .
H12B H 1.0418 0.7879 0.7606 0.040 Uiso 1 1 calc R U . . .
C13B C 0.9952(9) 0.8743(5) 0.5736(4) 0.050(3) Uani 1 1 d . . . . .
C14B C 1.0330(10) 0.8416(6) 0.5340(4) 0.059(3) Uani 1 1 d . . . . .
H14B H 1.0718 0.8053 0.5409 0.071 Uiso 1 1 calc R U . . .
C15B C 1.0106(12) 0.8650(8) 0.4836(4) 0.074(4) Uani 1 1 d . . . . .
H15B H 1.0371 0.8451 0.4552 0.089 Uiso 1 1 calc R U . . .
C16B C 0.9518(14) 0.9156(8) 0.4750(5) 0.082(4) Uani 1 1 d . . . . .
H16B H 0.9363 0.9315 0.4406 0.098 Uiso 1 1 calc R U . . .
C17B C 0.9147(12) 0.9438(6) 0.5162(5) 0.069(3) Uani 1 1 d . . . . .
H17B H 0.8722 0.9792 0.5092 0.082 Uiso 1 1 calc R U . . .
C19B C 0.8230(8) 0.8427(4) 0.7381(3) 0.0370(19) Uani 1 1 d . . . . .
C20B C 0.8043(9) 0.8004(4) 0.7751(4) 0.045(2) Uani 1 1 d . . . . .
H20B H 0.8602 0.7691 0.7817 0.054 Uiso 1 1 calc R U . . .
C21B C 0.7059(8) 0.8042(5) 0.8018(4) 0.048(2) Uani 1 1 d . . . . .
H21B H 0.6952 0.7755 0.8269 0.057 Uiso 1 1 calc R U . . .
C22B C 0.6217(8) 0.8489(4) 0.7931(4) 0.040(2) Uani 1 1 d . . . . .
C23B C 0.6437(9) 0.8913(4) 0.7569(4) 0.045(2) Uani 1 1 d . . . . .
H23B H 0.5884 0.9229 0.7504 0.055 Uiso 1 1 calc R U . . .
C24B C 0.7428(9) 0.8883(4) 0.7307(4) 0.043(2) Uani 1 1 d . . . . .
H24B H 0.7562 0.9181 0.7071 0.052 Uiso 1 1 calc R U . . .
C25B C 0.5140(8) 0.8491(4) 0.8171(4) 0.040(2) Uani 1 1 d . . . . .
C26B C 0.4187(8) 0.8454(4) 0.8355(4) 0.040(2) Uani 1 1 d . . . . .
C27B C 0.3058(8) 0.8404(4) 0.8559(3) 0.0364(18) Uani 1 1 d . . . . .
C28B C 0.2924(10) 0.8041(5) 0.8974(4) 0.052(2) Uani 1 1 d . . . . .
H28B H 0.3608 0.7821 0.9139 0.062 Uiso 1 1 calc R U . . .
C29B C 0.1781(12) 0.7999(5) 0.9152(4) 0.059(3) Uani 1 1 d . . . . .
H29B H 0.1688 0.7748 0.9434 0.070 Uiso 1 1 calc R U . . .
C30B C 0.0797(10) 0.8324(5) 0.8916(5) 0.054(3) Uani 1 1 d . . . . .
C31B C 0.0905(9) 0.8682(5) 0.8509(4) 0.049(2) Uani 1 1 d . . . . .
H31B H 0.0222 0.8907 0.8352 0.059 Uiso 1 1 calc R U . . .
C32B C 0.2007(9) 0.8713(4) 0.8327(4) 0.045(2) Uani 1 1 d . . . . .
H32B H 0.2067 0.8953 0.8034 0.055 Uiso 1 1 calc R U . . .
C34B C -0.0586(16) 0.7907(6) 0.9436(6) 0.096(5) Uani 1 1 d . . . . .
H34D H -0.0522 0.7525 0.9284 0.143 Uiso 1 1 calc R U . . .
H34E H -0.1421 0.7962 0.9518 0.143 Uiso 1 1 calc R U . . .
H34F H 0.0017 0.7942 0.9759 0.143 Uiso 1 1 calc R U . . .
C35B C 1.2842(12) 0.9022(6) 0.5733(4) 0.073(4) Uani 1 1 d . . . . .
H35D H 1.3564 0.9276 0.5768 0.109 Uiso 1 1 calc R U . . .
H35E H 1.2109 0.9246 0.5777 0.109 Uiso 1 1 calc R U . . .
H35F H 1.2715 0.8844 0.5384 0.109 Uiso 1 1 calc R U . . .
C36B C 1.4952(11) 0.8510(7) 0.6230(5) 0.074(4) Uani 1 1 d . . . . .
H36D H 1.5027 0.8561 0.5859 0.111 Uiso 1 1 calc R U . . .
H36E H 1.5427 0.8172 0.6370 0.111 Uiso 1 1 calc R U . . .
H36F H 1.5272 0.8851 0.6429 0.111 Uiso 1 1 calc R U . . .
C37B C 1.3278(9) 0.9104(6) 0.6830(4) 0.056(3) Uani 1 1 d . . . . .
H37D H 1.3623 0.8971 0.7184 0.084 Uiso 1 1 calc R U . . .
H37E H 1.2457 0.9269 0.6833 0.084 Uiso 1 1 calc R U . . .
H37F H 1.3822 0.9397 0.6717 0.084 Uiso 1 1 calc R U . . .
N1B N 1.3402(7) 0.7791(4) 0.6922(3) 0.0445(19) Uani 1 1 d . . . . .
N8B N 1.1220(7) 0.8268(3) 0.6497(3) 0.0414(18) Uani 1 1 d . . . . .
N18B N 0.9346(9) 0.9247(4) 0.5657(3) 0.057(2) Uani 1 1 d . . . . .
O33B O -0.0348(8) 0.8323(4) 0.9078(4) 0.070(2) Uani 1 1 d . . . . .
I1B I 1.30420(7) 0.74584(4) 0.56196(3) 0.0594(2) Uani 1 1 d . . . . .
Pt1B Pt 1.31308(4) 0.83968(2) 0.62968(2) 0.04824(13) Uani 1 1 d . . . . .
C1S C 1.3022(18) 1.1300(10) 0.5963(10) 0.142(5) Uani 1 1 d . U . . .
H1S1 H 1.2665 1.1377 0.5592 0.170 Uiso 1 1 calc R U . . .
H1S2 H 1.2351 1.1332 0.6177 0.170 Uiso 1 1 calc R U . . .
Cl1S Cl 1.3629(6) 1.0611(3) 0.6018(3) 0.166(3) Uani 1 1 d . U . . .
Cl2S Cl 1.4157(5) 1.1802(4) 0.6174(3) 0.162(3) Uani 1 1 d . U . . .
C1T C 0.595(2) 0.7643(14) 0.5110(11) 0.168(6) Uani 1 1 d . U . . .
H1T1 H 0.5438 0.7858 0.4823 0.201 Uiso 1 1 calc R U . . .
H1T2 H 0.5481 0.7610 0.5407 0.201 Uiso 1 1 calc R U . . .
Cl1T Cl 0.6293(6) 0.6938(4) 0.4883(3) 0.168(3) Uani 1 1 d . U . . .
Cl2T Cl 0.7264(4) 0.7989(3) 0.5303(2) 0.144(2) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2A N1A 1.346(11) . ?
C2A C3A 1.356(13) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.391(12) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.380(12) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.387(12) . ?
C5A H5A 0.9500 . ?
C6A N1A 1.360(10) . ?
C6A C7A 1.479(11) . ?
C7A N8A 1.370(11) . ?
C7A C12A 1.377(11) . ?
C9A N8A 1.353(11) . ?
C9A C10A 1.389(11) . ?
C9A C13A 1.487(12) . ?
C10A C11A 1.381(12) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.407(12) . ?
C11A C19A 1.481(11) . ?
C12A H12A 0.9500 . ?
C13A N18A 1.334(13) . ?
C13A C14A 1.392(13) . ?
C14A C15A 1.380(14) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.389(16) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.372(15) . ?
C16A H16A 0.9500 . ?
C17A N18A 1.331(12) . ?
C17A H17A 0.9500 . ?
C19A C24A 1.387(12) . ?
C19A C20A 1.399(12) . ?
C20A C21A 1.367(12) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.393(13) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.392(13) . ?
C22A C25A 1.441(11) . ?
C23A C24A 1.388(12) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.199(12) . ?
C26A C27A 1.437(11) . ?
C27A C28A 1.394(13) . ?
C27A C32A 1.394(13) . ?
C28A C29A 1.382(12) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.388(13) . ?
C29A H29A 0.9500 . ?
C30A O33A 1.374(9) . ?
C30A C31A 1.385(13) . ?
C31A C32A 1.386(12) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C34A O33A 1.412(12) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A Pt1A 2.060(9) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A Pt1A 2.054(9) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A Pt1A 2.068(10) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
N1A Pt1A 2.152(7) . ?
N8A Pt1A 2.252(6) . ?
I1A Pt1A 2.7504(7) . ?
C2B N1B 1.350(14) . ?
C2B C3B 1.358(16) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.386(14) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.394(14) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.400(14) . ?
C5B H5B 0.9500 . ?
C6B N1B 1.351(11) . ?
C6B C7B 1.474(13) . ?
C7B C12B 1.371(11) . ?
C7B N8B 1.371(12) . ?
C9B N8B 1.358(13) . ?
C9B C10B 1.396(13) . ?
C9B C13B 1.489(13) . ?
C10B C11B 1.386(13) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.406(13) . ?
C11B C19B 1.478(12) . ?
C12B H12B 0.9500 . ?
C13B N18B 1.346(15) . ?
C13B C14B 1.391(15) . ?
C14B C15B 1.393(17) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.35(2) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.37(2) . ?
C16B H16B 0.9500 . ?
C17B N18B 1.335(14) . ?
C17B H17B 0.9500 . ?
C19B C24B 1.373(13) . ?
C19B C20B 1.408(13) . ?
C20B C21B 1.372(13) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.385(14) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.407(14) . ?
C22B C25B 1.418(12) . ?
C23B C24B 1.370(13) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.218(13) . ?
C26B C27B 1.425(12) . ?
C27B C28B 1.391(14) . ?
C27B C32B 1.407(14) . ?
C28B C29B 1.405(16) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.377(17) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.360(16) . ?
C30B O33B 1.384(12) . ?
C31B C32B 1.365(14) . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
C34B O33B 1.393(17) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B Pt1B 2.046(12) . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B Pt1B 2.048(11) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B Pt1B 2.134(11) . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
N1B Pt1B 2.127(9) . ?
N8B Pt1B 2.256(8) . ?
I1B Pt1B 2.7891(8) . ?
C1S Cl2S 1.73(2) . ?
C1S Cl1S 1.73(2) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C1T Cl2T 1.66(2) . ?
C1T Cl1T 1.80(3) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A C2A C3A 122.7(8) . . ?
N1A C2A H2A 118.6 . . ?
C3A C2A H2A 118.6 . . ?
C2A C3A C4A 120.1(8) . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A C3A 117.8(8) . . ?
C5A C4A H4A 121.1 . . ?
C3A C4A H4A 121.1 . . ?
C4A C5A C6A 119.9(7) . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A H5A 120.1 . . ?
N1A C6A C5A 121.3(7) . . ?
N1A C6A C7A 116.0(7) . . ?
C5A C6A C7A 122.7(7) . . ?
N8A C7A C12A 122.1(7) . . ?
N8A C7A C6A 116.9(7) . . ?
C12A C7A C6A 121.0(7) . . ?
N8A C9A C10A 121.6(8) . . ?
N8A C9A C13A 118.7(7) . . ?
C10A C9A C13A 119.3(8) . . ?
C11A C10A C9A 121.3(8) . . ?
C11A C10A H10A 119.4 . . ?
C9A C10A H10A 119.4 . . ?
C10A C11A C12A 116.7(7) . . ?
C10A C11A C19A 122.8(8) . . ?
C12A C11A C19A 120.3(8) . . ?
C7A C12A C11A 120.3(8) . . ?
C7A C12A H12A 119.9 . . ?
C11A C12A H12A 119.9 . . ?
N18A C13A C14A 122.5(9) . . ?
N18A C13A C9A 117.1(8) . . ?
C14A C13A C9A 120.3(9) . . ?
C15A C14A C13A 119.6(10) . . ?
C15A C14A H14A 120.2 . . ?
C13A C14A H14A 120.2 . . ?
C14A C15A C16A 117.6(9) . . ?
C14A C15A H15A 121.2 . . ?
C16A C15A H15A 121.2 . . ?
C17A C16A C15A 118.7(9) . . ?
C17A C16A H16A 120.6 . . ?
C15A C16A H16A 120.6 . . ?
N18A C17A C16A 124.4(10) . . ?
N18A C17A H17A 117.8 . . ?
C16A C17A H17A 117.8 . . ?
C24A C19A C20A 118.0(7) . . ?
C24A C19A C11A 120.6(8) . . ?
C20A C19A C11A 121.3(8) . . ?
C21A C20A C19A 121.1(8) . . ?
C21A C20A H20A 119.4 . . ?
C19A C20A H20A 119.4 . . ?
C20A C21A C22A 121.1(9) . . ?
C20A C21A H21A 119.5 . . ?
C22A C21A H21A 119.5 . . ?
C23A C22A C21A 118.2(8) . . ?
C23A C22A C25A 120.0(8) . . ?
C21A C22A C25A 121.7(8) . . ?
C24A C23A C22A 120.7(9) . . ?
C24A C23A H23A 119.7 . . ?
C22A C23A H23A 119.7 . . ?
C19A C24A C23A 120.8(9) . . ?
C19A C24A H24A 119.6 . . ?
C23A C24A H24A 119.6 . . ?
C26A C25A C22A 174.1(10) . . ?
C25A C26A C27A 177.5(10) . . ?
C28A C27A C32A 118.0(8) . . ?
C28A C27A C26A 120.4(8) . . ?
C32A C27A C26A 121.6(8) . . ?
C29A C28A C27A 121.5(9) . . ?
C29A C28A H28A 119.2 . . ?
C27A C28A H28A 119.2 . . ?
C28A C29A C30A 119.2(9) . . ?
C28A C29A H29A 120.4 . . ?
C30A C29A H29A 120.4 . . ?
O33A C30A C31A 115.4(8) . . ?
O33A C30A C29A 123.9(8) . . ?
C31A C30A C29A 120.7(8) . . ?
C30A C31A C32A 119.3(9) . . ?
C30A C31A H31A 120.3 . . ?
C32A C31A H31A 120.3 . . ?
C31A C32A C27A 121.2(9) . . ?
C31A C32A H32A 119.4 . . ?
C27A C32A H32A 119.4 . . ?
O33A C34A H34A 109.5 . . ?
O33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
O33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
Pt1A C35A H35A 109.5 . . ?
Pt1A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
Pt1A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
Pt1A C36A H36A 109.5 . . ?
Pt1A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
Pt1A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
Pt1A C37A H37A 109.5 . . ?
Pt1A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
Pt1A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C2A N1A C6A 118.1(7) . . ?
C2A N1A Pt1A 126.1(6) . . ?
C6A N1A Pt1A 115.7(5) . . ?
C9A N8A C7A 117.9(7) . . ?
C9A N8A Pt1A 128.4(6) . . ?
C7A N8A Pt1A 109.7(5) . . ?
C17A N18A C13A 117.1(9) . . ?
C30A O33A C34A 117.9(8) . . ?
C36A Pt1A C35A 86.8(4) . . ?
C36A Pt1A C37A 87.1(4) . . ?
C35A Pt1A C37A 85.2(4) . . ?
C36A Pt1A N1A 95.4(4) . . ?
C35A Pt1A N1A 176.9(3) . . ?
C37A Pt1A N1A 92.7(3) . . ?
C36A Pt1A N8A 168.5(3) . . ?
C35A Pt1A N8A 101.3(3) . . ?
C37A Pt1A N8A 85.6(3) . . ?
N1A Pt1A N8A 76.2(2) . . ?
C36A Pt1A I1A 91.2(3) . . ?
C35A Pt1A I1A 94.3(3) . . ?
C37A Pt1A I1A 178.2(3) . . ?
N1A Pt1A I1A 87.87(19) . . ?
N8A Pt1A I1A 96.24(18) . . ?
N1B C2B C3B 123.5(9) . . ?
N1B C2B H2B 118.3 . . ?
C3B C2B H2B 118.3 . . ?
C2B C3B C4B 119.1(10) . . ?
C2B C3B H3B 120.4 . . ?
C4B C3B H3B 120.4 . . ?
C3B C4B C5B 118.9(10) . . ?
C3B C4B H4B 120.6 . . ?
C5B C4B H4B 120.6 . . ?
C4B C5B C6B 118.8(8) . . ?
C4B C5B H5B 120.6 . . ?
C6B C5B H5B 120.6 . . ?
N1B C6B C5B 121.6(9) . . ?
N1B C6B C7B 117.1(9) . . ?
C5B C6B C7B 121.3(8) . . ?
C12B C7B N8B 122.4(9) . . ?
C12B C7B C6B 121.6(8) . . ?
N8B C7B C6B 116.0(8) . . ?
N8B C9B C10B 121.1(9) . . ?
N8B C9B C13B 120.8(8) . . ?
C10B C9B C13B 117.9(9) . . ?
C11B C10B C9B 121.4(9) . . ?
C11B C10B H10B 119.3 . . ?
C9B C10B H10B 119.3 . . ?
C10B C11B C12B 116.6(8) . . ?
C10B C11B C19B 121.3(9) . . ?
C12B C11B C19B 122.1(8) . . ?
C7B C12B C11B 120.5(8) . . ?
C7B C12B H12B 119.8 . . ?
C11B C12B H12B 119.8 . . ?
N18B C13B C14B 124.4(10) . . ?
N18B C13B C9B 114.8(9) . . ?
C14B C13B C9B 120.8(11) . . ?
C13B C14B C15B 116.1(13) . . ?
C13B C14B H14B 121.9 . . ?
C15B C14B H14B 121.9 . . ?
C16B C15B C14B 120.4(12) . . ?
C16B C15B H15B 119.8 . . ?
C14B C15B H15B 119.8 . . ?
C15B C16B C17B 119.2(13) . . ?
C15B C16B H16B 120.4 . . ?
C17B C16B H16B 120.4 . . ?
N18B C17B C16B 123.9(14) . . ?
N18B C17B H17B 118.0 . . ?
C16B C17B H17B 118.0 . . ?
C24B C19B C20B 118.4(8) . . ?
C24B C19B C11B 121.7(8) . . ?
C20B C19B C11B 119.9(8) . . ?
C21B C20B C19B 120.4(9) . . ?
C21B C20B H20B 119.8 . . ?
C19B C20B H20B 119.8 . . ?
C20B C21B C22B 121.6(9) . . ?
C20B C21B H21B 119.2 . . ?
C22B C21B H21B 119.2 . . ?
C21B C22B C23B 117.1(8) . . ?
C21B C22B C25B 120.8(9) . . ?
C23B C22B C25B 122.0(9) . . ?
C24B C23B C22B 121.7(9) . . ?
C24B C23B H23B 119.2 . . ?
C22B C23B H23B 119.2 . . ?
C23B C24B C19B 120.7(9) . . ?
C23B C24B H24B 119.6 . . ?
C19B C24B H24B 119.6 . . ?
C26B C25B C22B 174.8(10) . . ?
C25B C26B C27B 178.6(10) . . ?
C28B C27B C32B 117.2(9) . . ?
C28B C27B C26B 122.6(9) . . ?
C32B C27B C26B 120.2(8) . . ?
C27B C28B C29B 120.2(10) . . ?
C27B C28B H28B 119.9 . . ?
C29B C28B H28B 119.9 . . ?
C30B C29B C28B 119.7(10) . . ?
C30B C29B H29B 120.2 . . ?
C28B C29B H29B 120.2 . . ?
C31B C30B C29B 121.2(10) . . ?
C31B C30B O33B 115.4(11) . . ?
C29B C30B O33B 123.4(11) . . ?
C30B C31B C32B 119.3(10) . . ?
C30B C31B H31B 120.4 . . ?
C32B C31B H31B 120.4 . . ?
C31B C32B C27B 122.4(10) . . ?
C31B C32B H32B 118.8 . . ?
C27B C32B H32B 118.8 . . ?
O33B C34B H34D 109.5 . . ?
O33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
O33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
Pt1B C35B H35D 109.5 . . ?
Pt1B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
Pt1B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
Pt1B C36B H36D 109.5 . . ?
Pt1B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
Pt1B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
Pt1B C37B H37D 109.5 . . ?
Pt1B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
Pt1B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C2B N1B C6B 118.2(9) . . ?
C2B N1B Pt1B 125.7(6) . . ?
C6B N1B Pt1B 116.1(7) . . ?
C9B N8B C7B 117.9(8) . . ?
C9B N8B Pt1B 128.3(6) . . ?
C7B N8B Pt1B 110.4(6) . . ?
C17B N18B C13B 115.9(11) . . ?
C30B O33B C34B 118.4(11) . . ?
C35B Pt1B C36B 83.7(6) . . ?
C35B Pt1B N1B 175.9(5) . . ?
C36B Pt1B N1B 97.4(5) . . ?
C35B Pt1B C37B 84.0(5) . . ?
C36B Pt1B C37B 88.9(5) . . ?
N1B Pt1B C37B 92.2(4) . . ?
C35B Pt1B N8B 102.3(4) . . ?
C36B Pt1B N8B 171.7(4) . . ?
N1B Pt1B N8B 76.1(3) . . ?
C37B Pt1B N8B 86.1(3) . . ?
C35B Pt1B I1B 97.3(4) . . ?
C36B Pt1B I1B 89.2(4) . . ?
N1B Pt1B I1B 86.6(2) . . ?
C37B Pt1B I1B 177.5(3) . . ?
N8B Pt1B I1B 95.65(19) . . ?
Cl2S C1S Cl1S 110.6(11) . . ?
Cl2S C1S H1S1 109.5 . . ?
Cl1S C1S H1S1 109.5 . . ?
Cl2S C1S H1S2 109.5 . . ?
Cl1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 108.1 . . ?
Cl2T C1T Cl1T 108.9(15) . . ?
Cl2T C1T H1T1 109.9 . . ?
Cl1T C1T H1T1 109.9 . . ?
Cl2T C1T H1T2 109.9 . . ?
Cl1T C1T H1T2 109.9 . . ?
H1T1 C1T H1T2 108.3 . . ?

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
N1A C2A C3A C4A 0.7(14) . . . . ?
C2A C3A C4A C5A -1.2(13) . . . . ?
C3A C4A C5A C6A 0.4(12) . . . . ?
C4A C5A C6A N1A 1.1(12) . . . . ?
C4A C5A C6A C7A -176.3(7) . . . . ?
N1A C6A C7A N8A -17.2(11) . . . . ?
C5A C6A C7A N8A 160.4(8) . . . . ?
N1A C6A C7A C12A 164.5(8) . . . . ?
C5A C6A C7A C12A -18.0(12) . . . . ?
N8A C9A C10A C11A 1.1(14) . . . . ?
C13A C9A C10A C11A -171.9(8) . . . . ?
C9A C10A C11A C12A 2.1(13) . . . . ?
C9A C10A C11A C19A 177.6(8) . . . . ?
N8A C7A C12A C11A -0.1(13) . . . . ?
C6A C7A C12A C11A 178.2(8) . . . . ?
C10A C11A C12A C7A -2.6(12) . . . . ?
C19A C11A C12A C7A -178.2(8) . . . . ?
N8A C9A C13A N18A 137.5(9) . . . . ?
C10A C9A C13A N18A -49.3(12) . . . . ?
N8A C9A C13A C14A -46.1(12) . . . . ?
C10A C9A C13A C14A 127.1(10) . . . . ?
N18A C13A C14A C15A -0.4(15) . . . . ?
C9A C13A C14A C15A -176.5(9) . . . . ?
C13A C14A C15A C16A -1.0(15) . . . . ?
C14A C15A C16A C17A 0.8(16) . . . . ?
C15A C16A C17A N18A 0.9(18) . . . . ?
C10A C11A C19A C24A 40.8(12) . . . . ?
C12A C11A C19A C24A -143.8(9) . . . . ?
C10A C11A C19A C20A -137.9(9) . . . . ?
C12A C11A C19A C20A 37.4(12) . . . . ?
C24A C19A C20A C21A -3.4(12) . . . . ?
C11A C19A C20A C21A 175.3(8) . . . . ?
C19A C20A C21A C22A 1.2(13) . . . . ?
C20A C21A C22A C23A 2.1(13) . . . . ?
C20A C21A C22A C25A -174.4(8) . . . . ?
C21A C22A C23A C24A -3.1(14) . . . . ?
C25A C22A C23A C24A 173.5(9) . . . . ?
C20A C19A C24A C23A 2.5(13) . . . . ?
C11A C19A C24A C23A -176.3(8) . . . . ?
C22A C23A C24A C19A 0.8(15) . . . . ?
C32A C27A C28A C29A -0.8(13) . . . . ?
C26A C27A C28A C29A 179.4(8) . . . . ?
C27A C28A C29A C30A 0.9(14) . . . . ?
C28A C29A C30A O33A 178.9(8) . . . . ?
C28A C29A C30A C31A -1.1(13) . . . . ?
O33A C30A C31A C32A -178.9(8) . . . . ?
C29A C30A C31A C32A 1.1(13) . . . . ?
C30A C31A C32A C27A -1.0(14) . . . . ?
C28A C27A C32A C31A 0.8(13) . . . . ?
C26A C27A C32A C31A -179.4(9) . . . . ?
C3A C2A N1A C6A 0.8(13) . . . . ?
C3A C2A N1A Pt1A 178.5(7) . . . . ?
C5A C6A N1A C2A -1.6(12) . . . . ?
C7A C6A N1A C2A 175.9(7) . . . . ?
C5A C6A N1A Pt1A -179.6(6) . . . . ?
C7A C6A N1A Pt1A -2.0(9) . . . . ?
C10A C9A N8A C7A -3.8(12) . . . . ?
C13A C9A N8A C7A 169.2(8) . . . . ?
C10A C9A N8A Pt1A 150.9(7) . . . . ?
C13A C9A N8A Pt1A -36.1(11) . . . . ?
C12A C7A N8A C9A 3.4(12) . . . . ?
C6A C7A N8A C9A -175.0(7) . . . . ?
C12A C7A N8A Pt1A -155.8(7) . . . . ?
C6A C7A N8A Pt1A 25.8(9) . . . . ?
C16A C17A N18A C13A -2.2(17) . . . . ?
C14A C13A N18A C17A 1.9(14) . . . . ?
C9A C13A N18A C17A 178.2(9) . . . . ?
C31A C30A O33A C34A 177.5(8) . . . . ?
C29A C30A O33A C34A -2.4(13) . . . . ?
N1B C2B C3B C4B -0.1(15) . . . . ?
C2B C3B C4B C5B 1.0(14) . . . . ?
C3B C4B C5B C6B -0.9(14) . . . . ?
C4B C5B C6B N1B -0.1(13) . . . . ?
C4B C5B C6B C7B 177.8(8) . . . . ?
N1B C6B C7B C12B -167.9(8) . . . . ?
C5B C6B C7B C12B 14.2(13) . . . . ?
N1B C6B C7B N8B 12.9(11) . . . . ?
C5B C6B C7B N8B -165.0(8) . . . . ?
N8B C9B C10B C11B -1.6(14) . . . . ?
C13B C9B C10B C11B 173.7(9) . . . . ?
C9B C10B C11B C12B -1.8(13) . . . . ?
C9B C10B C11B C19B -180.0(8) . . . . ?
N8B C7B C12B C11B -1.5(13) . . . . ?
C6B C7B C12B C11B 179.3(8) . . . . ?
C10B C11B C12B C7B 3.3(12) . . . . ?
C19B C11B C12B C7B -178.5(8) . . . . ?
N8B C9B C13B N18B -142.8(9) . . . . ?
C10B C9B C13B N18B 41.8(12) . . . . ?
N8B C9B C13B C14B 39.7(13) . . . . ?
C10B C9B C13B C14B -135.8(10) . . . . ?
N18B C13B C14B C15B 3.3(16) . . . . ?
C9B C13B C14B C15B -179.4(9) . . . . ?
C13B C14B C15B C16B -2.2(17) . . . . ?
C14B C15B C16B C17B 0(2) . . . . ?
C15B C16B C17B N18B 1(2) . . . . ?
C10B C11B C19B C24B -27.9(13) . . . . ?
C12B C11B C19B C24B 153.9(9) . . . . ?
C10B C11B C19B C20B 150.9(9) . . . . ?
C12B C11B C19B C20B -27.2(13) . . . . ?
C24B C19B C20B C21B 1.9(15) . . . . ?
C11B C19B C20B C21B -177.0(9) . . . . ?
C19B C20B C21B C22B 0.6(16) . . . . ?
C20B C21B C22B C23B -2.0(15) . . . . ?
C20B C21B C22B C25B 173.7(10) . . . . ?
C21B C22B C23B C24B 1.0(15) . . . . ?
C25B C22B C23B C24B -174.7(9) . . . . ?
C22B C23B C24B C19B 1.5(15) . . . . ?
C20B C19B C24B C23B -2.9(14) . . . . ?
C11B C19B C24B C23B 176.0(9) . . . . ?
C32B C27B C28B C29B -0.9(14) . . . . ?
C26B C27B C28B C29B -178.6(9) . . . . ?
C27B C28B C29B C30B -0.6(16) . . . . ?
C28B C29B C30B C31B 0.8(16) . . . . ?
C28B C29B C30B O33B -177.8(10) . . . . ?
C29B C30B C31B C32B 0.7(16) . . . . ?
O33B C30B C31B C32B 179.4(9) . . . . ?
C30B C31B C32B C27B -2.4(15) . . . . ?
C28B C27B C32B C31B 2.4(14) . . . . ?
C26B C27B C32B C31B -179.8(9) . . . . ?
C3B C2B N1B C6B -0.9(14) . . . . ?
C3B C2B N1B Pt1B 178.0(7) . . . . ?
C5B C6B N1B C2B 0.9(13) . . . . ?
C7B C6B N1B C2B -177.0(8) . . . . ?
C5B C6B N1B Pt1B -178.1(6) . . . . ?
C7B C6B N1B Pt1B 4.0(10) . . . . ?
C10B C9B N8B C7B 3.5(13) . . . . ?
C13B C9B N8B C7B -171.8(8) . . . . ?
C10B C9B N8B Pt1B -153.8(7) . . . . ?
C13B C9B N8B Pt1B 31.0(12) . . . . ?
C12B C7B N8B C9B -1.9(13) . . . . ?
C6B C7B N8B C9B 177.3(8) . . . . ?
C12B C7B N8B Pt1B 159.2(7) . . . . ?
C6B C7B N8B Pt1B -21.6(9) . . . . ?
C16B C17B N18B C13B 0.0(18) . . . . ?
C14B C13B N18B C17B -2.2(16) . . . . ?
C9B C13B N18B C17B -179.7(9) . . . . ?
C31B C30B O33B C34B 170.3(11) . . . . ?
C29B C30B O33B C34B -11.1(16) . . . . ?

_refine_diff_density_max         2.284
_refine_diff_density_min         -1.794
_refine_diff_density_rms         0.163

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1008276'
