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

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#                                CCDC 
# 
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#  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.
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data_2

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C162 H124 Dy Ir6 N18 O18 P6, C F3 O3 S, 8(H2 O)'
_chemical_formula_sum            'C163 H140 Dy F3 Ir6 N18 O29 P6 S'
_chemical_formula_weight         4405.50

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'
F F 0.0171 0.0103 '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                   15.7360(17)
_cell_length_b                   16.7879(18)
_cell_length_c                   18.230(2)
_cell_angle_alpha                65.078(2)
_cell_angle_beta                 83.173(2)
_cell_angle_gamma                68.357(2)
_cell_volume                     4055.8(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3352
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      24.65

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_F_000             2137
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    5.508
_shelx_estimated_absorpt_T_min   0.289
_shelx_estimated_absorpt_T_max   0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_T_max  0.446
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32530
_diffrn_reflns_av_unetI/netI     0.1470
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.674
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             15786
_reflns_number_gt                9738
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0823P)²+28.3497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15786
_refine_ls_number_parameters     1069
_refine_ls_number_restraints     510
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.1917
_refine_ls_wR_factor_gt          0.1644
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001

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
Dy1 Dy 0.0000 1.0000 0.0000 0.01676(16) Uani 1 2 d S . P . .
Ir1 Ir 0.34397(3) 0.95321(3) 0.20843(2) 0.01998(10) Uani 1 1 d . . . . .
Ir2 Ir -0.19730(3) 0.97681(3) 0.33858(2) 0.02202(10) Uani 1 1 d . U . . .
Ir3 Ir 0.07861(4) 0.54543(3) 0.18659(3) 0.04004(14) Uani 1 1 d . U . . .
P1 P 0.22923(19) 0.9362(2) 0.08752(17) 0.0241(7) Uani 1 1 d . . . . .
P2 P -0.16875(19) 1.0258(2) 0.15117(17) 0.0268(7) Uani 1 1 d . U . . .
P3 P 0.0632(2) 0.7463(2) 0.0636(2) 0.0421(9) Uani 1 1 d . . . . .
S1 S 0.6600(3) 0.5126(3) 0.4240(4) 0.068(3) Uani 0.5 1 d D U P . .
C1 C 0.2592(7) 0.8320(7) 0.1798(7) 0.025(3) Uani 1 1 d . . . . .
C2 C 0.2348(8) 0.7583(8) 0.1947(8) 0.035(3) Uani 1 1 d . . . . .
H2 H 0.1955 0.7625 0.1565 0.042 Uiso 1 1 calc R U . . .
C3 C 0.2649(9) 0.6765(8) 0.2640(8) 0.039(3) Uani 1 1 d . . . . .
H3 H 0.2486 0.6242 0.2726 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3186(8) 0.6726(7) 0.3199(7) 0.033(3) Uani 1 1 d . . . . .
H4 H 0.3392 0.6174 0.3684 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3432(8) 0.7493(7) 0.3059(7) 0.031(3) Uani 1 1 d . . . . .
H5 H 0.3806 0.7464 0.3448 0.037 Uiso 1 1 calc R U . . .
C6 C 0.4987(8) 0.8411(8) 0.1363(7) 0.030(2) Uani 1 1 d . U . . .
H6 H 0.4707 0.7949 0.1577 0.036 Uiso 1 1 calc R U . . .
C7 C 0.5784(8) 0.8233(10) 0.0972(7) 0.042(3) Uani 1 1 d . U . . .
H7 H 0.6074 0.7649 0.0928 0.050 Uiso 1 1 calc R U . . .
C8 C 0.6152(9) 0.8932(10) 0.0643(7) 0.045(3) Uani 1 1 d . U . . .
H8 H 0.6704 0.8829 0.0364 0.054 Uiso 1 1 calc R U . . .
C9 C 0.5755(8) 0.9738(9) 0.0706(7) 0.039(3) Uani 1 1 d . U . . .
H9 H 0.6025 1.0207 0.0473 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4955(7) 0.9912(8) 0.1106(7) 0.031(2) Uani 1 1 d . U . . .
C11 C 0.4441(4) 1.0758(5) 0.1232(6) 0.033(2) Uani 1 1 d D U . . .
C12 C 0.4661(6) 1.1565(4) 0.0884(6) 0.040(3) Uani 1 1 d D U . . .
H12 H 0.5199 1.1559 0.0586 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4101(5) 1.2382(5) 0.0968(5) 0.040(3) Uani 1 1 d D U . . .
H13 H 0.4235 1.2944 0.0707 0.048 Uiso 1 1 calc R U . . .
C14 C 0.3344(5) 1.2359(5) 0.1441(6) 0.039(3) Uani 1 1 d D U . . .
H14 H 0.2956 1.2913 0.1504 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3142(6) 1.1542(4) 0.1826(6) 0.031(2) Uani 1 1 d D U . . .
H15 H 0.2644 1.1527 0.2175 0.037 Uiso 1 1 calc R U . . .
C16 C 0.3673(5) 1.0746(5) 0.1696(5) 0.026(2) Uani 1 1 d D U . . .
C17 C 0.1501(7) 1.0363(7) 0.2496(7) 0.028(3) Uani 1 1 d . . . . .
H17 H 0.1330 1.0432 0.1984 0.033 Uiso 1 1 calc R U . . .
C18 C 0.0832(8) 1.0709(8) 0.2973(8) 0.037(3) Uani 1 1 d . . . . .
H18 H 0.0204 1.0988 0.2801 0.045 Uiso 1 1 calc R U . . .
C19 C 0.1098(8) 1.0638(9) 0.3682(8) 0.043(3) Uani 1 1 d . . . . .
H19 H 0.0661 1.0928 0.3984 0.052 Uiso 1 1 calc R U . . .
C20 C 0.1989(9) 1.0156(9) 0.3975(8) 0.047(4) Uani 1 1 d . . . . .
H20 H 0.2161 1.0077 0.4490 0.056 Uiso 1 1 calc R U . . .
C21 C 0.2620(7) 0.9793(7) 0.3517(7) 0.029(3) Uani 1 1 d . . . . .
C22 C 0.3613(7) 0.9270(8) 0.3722(6) 0.028(3) Uani 1 1 d . . . . .
C23 C 0.3991(8) 0.9000(8) 0.4493(7) 0.033(3) Uani 1 1 d . . . . .
H23 H 0.3617 0.9178 0.4887 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4907(9) 0.8475(9) 0.4665(8) 0.043(3) Uani 1 1 d . . . . .
H24 H 0.5172 0.8267 0.5185 0.052 Uiso 1 1 calc R U . . .
C25 C 0.5442(7) 0.8254(8) 0.4061(7) 0.035(3) Uani 1 1 d . . . . .
H25 H 0.6074 0.7888 0.4176 0.042 Uiso 1 1 calc R U . . .
C26 C 0.5066(8) 0.8560(8) 0.3299(7) 0.033(3) Uani 1 1 d . . . . .
H26 H 0.5449 0.8430 0.2889 0.039 Uiso 1 1 calc R U . . .
C27 C 0.4130(7) 0.9056(7) 0.3125(6) 0.024(3) Uani 1 1 d . . . . .
C28 C -0.1898(7) 0.9169(5) 0.2010(3) 0.0303(16) Uani 1 1 d D U . . .
C29 C -0.1912(6) 0.8634(4) 0.1620(5) 0.0336(16) Uani 1 1 d D U . . .
H29 H -0.1745 0.8797 0.1072 0.040 Uiso 1 1 calc R U . . .
C30 C -0.2164(6) 0.7867(5) 0.2012(4) 0.0358(17) Uani 1 1 d D U . . .
H30 H -0.2187 0.7505 0.1736 0.043 Uiso 1 1 calc R U . . .
C31 C -0.2384(7) 0.7625(5) 0.2807(3) 0.0354(16) Uani 1 1 d D U . . .
H31 H -0.2552 0.7087 0.3091 0.042 Uiso 1 1 calc R U . . .
C32 C -0.2358(6) 0.8164(4) 0.3188(5) 0.0326(16) Uani 1 1 d D U . . .
H32 H -0.2521 0.7999 0.3737 0.039 Uiso 1 1 calc R U . . .
C33 C 0.0049(7) 0.8853(8) 0.3279(7) 0.035(3) Uani 1 1 d . . . . .
H33 H -0.0037 0.9328 0.2743 0.042 Uiso 1 1 calc R U . . .
C34 C 0.0907(8) 0.8204(7) 0.3540(8) 0.034(3) Uani 1 1 d . . . . .
H34 H 0.1411 0.8234 0.3199 0.041 Uiso 1 1 calc R U . . .
C35 C 0.1018(8) 0.7524(7) 0.4290(8) 0.037(3) Uani 1 1 d . . . . .
H35 H 0.1608 0.7062 0.4482 0.045 Uiso 1 1 calc R U . . .
C36 C 0.0301(8) 0.7487(8) 0.4781(8) 0.037(3) Uani 1 1 d . . . . .
H36 H 0.0390 0.7003 0.5312 0.045 Uiso 1 1 calc R U . . .
C37 C -0.0583(8) 0.8175(7) 0.4497(7) 0.032(3) Uani 1 1 d . . . . .
C38 C -0.1410(7) 0.8249(7) 0.4944(6) 0.025(3) Uani 1 1 d . . . . .
C39 C -0.1456(10) 0.7661(8) 0.5760(8) 0.044(4) Uani 1 1 d . . . . .
H39 H -0.0915 0.7186 0.6059 0.053 Uiso 1 1 calc R U . . .
C40 C -0.2286(9) 0.7774(8) 0.6125(7) 0.043(4) Uani 1 1 d . . . . .
H40 H -0.2325 0.7370 0.6671 0.052 Uiso 1 1 calc R U . . .
C41 C -0.3040(8) 0.8468(8) 0.5691(7) 0.036(3) Uani 1 1 d . . . . .
H41 H -0.3608 0.8555 0.5948 0.044 Uiso 1 1 calc R U . . .
C42 C -0.3023(8) 0.9056(8) 0.4894(8) 0.036(3) Uani 1 1 d . . . . .
H42 H -0.3577 0.9520 0.4608 0.044 Uiso 1 1 calc R U . . .
C43 C -0.2199(7) 0.8976(7) 0.4501(7) 0.026(3) Uani 1 1 d . . . . .
C44 C -0.3971(4) 1.0518(6) 0.2897(6) 0.026(3) Uani 1 1 d D . . . .
H44 H -0.3830 0.9977 0.2790 0.032 Uiso 1 1 calc R U . . .
C45 C -0.4850(5) 1.1121(4) 0.2795(5) 0.035(3) Uani 1 1 d D . . . .
H45 H -0.5319 1.0994 0.2630 0.042 Uiso 1 1 calc R U . . .
C46 C -0.5056(5) 1.1906(4) 0.2930(5) 0.036(3) Uani 1 1 d D . . . .
H46 H -0.5668 1.2335 0.2859 0.043 Uiso 1 1 calc R U . . .
C47 C -0.4371(4) 1.2074(6) 0.3170(6) 0.038(3) Uani 1 1 d D . . . .
H47 H -0.4502 1.2637 0.3238 0.045 Uiso 1 1 calc R U . . .
C48 C -0.3505(5) 1.1435(4) 0.3312(5) 0.024(2) Uani 1 1 d D U . . .
C49 C -0.2739(7) 1.1468(7) 0.3644(7) 0.024(2) Uani 1 1 d . U . . .
C50 C -0.2782(8) 1.2154(7) 0.3893(7) 0.030(2) Uani 1 1 d . U . . .
H50 H -0.3348 1.2658 0.3819 0.036 Uiso 1 1 calc R U . . .
C51 C -0.2040(8) 1.2143(8) 0.4245(8) 0.039(3) Uani 1 1 d . . . . .
H51 H -0.2084 1.2637 0.4393 0.047 Uiso 1 1 calc R U . . .
C52 C -0.1229(8) 1.1382(8) 0.4374(8) 0.039(3) Uani 1 1 d . . . . .
H52 H -0.0718 1.1342 0.4635 0.046 Uiso 1 1 calc R U . . .
C53 C -0.1149(8) 1.0670(8) 0.4127(7) 0.033(3) Uani 1 1 d . . . . .
H53 H -0.0581 1.0171 0.4199 0.040 Uiso 1 1 calc R U . . .
C54 C -0.1920(7) 1.0700(8) 0.3768(7) 0.031(3) Uani 1 1 d . . . . .
C55 C -0.0320(9) 0.7201(7) 0.0483(7) 0.037(3) Uani 1 1 d . . . . .
C56 C -0.1041(9) 0.7859(7) -0.0093(7) 0.038(3) Uani 1 1 d . . . . .
H56 H -0.1010 0.8460 -0.0431 0.046 Uiso 1 1 calc R U . . .
C57 C -0.1757(10) 0.7668(8) -0.0179(8) 0.046(4) Uani 1 1 d . . . . .
H57 H -0.2226 0.8114 -0.0582 0.056 Uiso 1 1 calc R U . . .
C58 C -0.1808(9) 0.6757(8) 0.0360(9) 0.048(4) Uani 1 1 d . . . . .
H58 H -0.2316 0.6590 0.0337 0.057 Uiso 1 1 calc R U . . .
C59 C -0.1069(8) 0.6142(8) 0.0912(8) 0.035(3) Uani 1 1 d . . . . .
H59 H -0.1072 0.5532 0.1255 0.042 Uiso 1 1 calc R U . . .
C60 C 0.1411(7) 0.5331(7) 0.0293(3) 0.0496(19) Uani 1 1 d D U . . .
H60 H 0.0786 0.5521 0.0145 0.060 Uiso 1 1 calc R U . . .
C61 C 0.2048(4) 0.5220(8) -0.0291(6) 0.052(2) Uani 1 1 d D U . . .
H61 H 0.1859 0.5344 -0.0816 0.063 Uiso 1 1 calc R U . . .
C62 C 0.2972(5) 0.4921(8) -0.0080(4) 0.058(2) Uani 1 1 d D U . . .
H62 H 0.3429 0.4830 -0.0457 0.069 Uiso 1 1 calc R U . . .
C63 C 0.3209(7) 0.4760(8) 0.0697(4) 0.059(2) Uani 1 1 d D U . . .
H63 H 0.3833 0.4580 0.0843 0.070 Uiso 1 1 calc R U . . .
C64 C 0.2544(4) 0.4860(8) 0.1263(6) 0.051(2) Uani 1 1 d D U . . .
C65 C 0.2705(10) 0.4645(9) 0.2114(10) 0.057(2) Uani 1 1 d . U . . .
C66 C 0.3612(11) 0.4351(9) 0.2459(11) 0.062(2) Uani 1 1 d . U . . .
H66 H 0.4132 0.4309 0.2134 0.075 Uiso 1 1 calc R U . . .
C67 C 0.3698(11) 0.4135(9) 0.3265(11) 0.063(2) Uani 1 1 d . U . . .
H67 H 0.4283 0.3930 0.3512 0.075 Uiso 1 1 calc R U . . .
C68 C 0.2926(10) 0.4219(9) 0.3715(11) 0.060(2) Uani 1 1 d . U . . .
H68 H 0.2987 0.4061 0.4277 0.072 Uiso 1 1 calc R U . . .
C69 C 0.2069(10) 0.4528(8) 0.3367(10) 0.057(2) Uani 1 1 d . U . . .
H69 H 0.1559 0.4561 0.3703 0.068 Uiso 1 1 calc R U . . .
C70 C 0.1915(10) 0.4798(8) 0.2536(10) 0.054(2) Uani 1 1 d . U . . .
C71 C 0.0053(8) 0.6249(5) 0.3085(4) 0.047(4) Uani 1 1 d D . . . .
H71 H 0.0397 0.6649 0.2836 0.057 Uiso 1 1 calc R U . . .
C72 C -0.0431(5) 0.6261(6) 0.3759(5) 0.063(5) Uani 1 1 d D . . . .
H72 H -0.0430 0.6693 0.3966 0.075 Uiso 1 1 calc R U . . .
C73 C -0.0916(6) 0.5682(4) 0.4147(6) 0.063(5) Uani 1 1 d D . . . .
H73 H -0.1228 0.5697 0.4622 0.076 Uiso 1 1 calc R U . . .
C74 C -0.0940(8) 0.5077(5) 0.3834(4) 0.059(5) Uani 1 1 d D . . . .
H74 H -0.1289 0.4681 0.4079 0.071 Uiso 1 1 calc R U . . .
C75 C -0.0457(5) 0.5051(6) 0.3164(5) 0.050(4) Uani 1 1 d D . . . .
C76 C -0.0333(10) 0.4379(8) 0.2795(8) 0.047(3) Uani 1 1 d . U . . .
C77 C -0.0816(10) 0.3776(8) 0.2996(9) 0.049(3) Uani 1 1 d . U . . .
H77 H -0.1275 0.3787 0.3383 0.059 Uiso 1 1 calc R U . . .
C78 C -0.0626(10) 0.3163(8) 0.2631(9) 0.051(3) Uani 1 1 d . U . . .
H78 H -0.0966 0.2760 0.2758 0.061 Uiso 1 1 calc R U . . .
C79 C 0.0069(9) 0.3131(8) 0.2073(9) 0.050(3) Uani 1 1 d . U . . .
H79 H 0.0207 0.2699 0.1829 0.061 Uiso 1 1 calc R U . . .
C80 C 0.0550(9) 0.3728(8) 0.1880(9) 0.049(3) Uani 1 1 d . U . . .
H80 H 0.1030 0.3680 0.1513 0.059 Uiso 1 1 calc R U . . .
C81 C 0.0369(9) 0.4404(8) 0.2197(9) 0.043(3) Uani 1 1 d . U . . .
C82 C 0.6287(4) 0.5490(3) 0.3191(4) 0.130(6) Uani 0.5 1 d D U P . .
F1 F 0.7003(5) 0.5587(6) 0.2767(5) 0.134(7) Uani 0.5 1 d D U P . .
F2 F 0.6062(6) 0.4829(4) 0.3158(5) 0.139(6) Uani 0.5 1 d D U P . .
F3 F 0.5600(5) 0.6287(5) 0.2977(6) 0.137(7) Uani 0.5 1 d D U P . .
N1 N 0.3135(6) 0.8287(5) 0.2361(5) 0.022(2) Uani 1 1 d . . . . .
N2 N 0.4590(6) 0.9211(6) 0.1455(5) 0.0232(19) Uani 1 1 d . U . . .
N3 N 0.2384(5) 0.9935(5) 0.2757(5) 0.021(2) Uani 1 1 d . . . . .
N4 N -0.2108(5) 0.8929(4) 0.2805(4) 0.0300(15) Uani 1 1 d D U . . .
N5 N -0.0662(6) 0.8847(6) 0.3738(6) 0.029(2) Uani 1 1 d . . . . .
N6 N -0.3287(4) 1.0670(4) 0.3147(4) 0.022(2) Uani 1 1 d D . . . .
N7 N -0.0377(7) 0.6351(6) 0.0987(7) 0.040(3) Uani 1 1 d . . . . .
N8 N 0.1610(4) 0.5189(6) 0.1071(4) 0.0458(15) Uani 1 1 d D U . . .
N9 N 0.0021(5) 0.5642(4) 0.2787(5) 0.043(3) Uani 1 1 d D . . . .
O1 O 0.1291(5) 0.9669(5) 0.0662(5) 0.031(2) Uani 1 1 d . . . . .
O2 O 0.2523(5) 1.0070(5) 0.1026(4) 0.0287(19) Uani 1 1 d . . . . .
O3 O 0.2942(5) 0.9043(6) 0.0272(5) 0.040(2) Uani 1 1 d . . . . .
H3A H 0.2634 0.9107 -0.0108 0.059 Uiso 1 1 calc R U . . .
O4 O -0.0832(5) 1.0058(5) 0.1061(5) 0.033(2) Uani 1 1 d . . . . .
O5 O -0.1572(5) 1.0536(5) 0.2179(4) 0.0269(15) Uani 1 1 d . U . . .
O6 O -0.2518(5) 1.0962(5) 0.0966(5) 0.035(2) Uani 1 1 d . . . . .
O7 O 0.0293(6) 0.8465(5) 0.0477(5) 0.038(2) Uani 1 1 d . . . . .
O8 O 0.1014(6) 0.6774(5) 0.1476(6) 0.051(3) Uani 1 1 d . . . . .
O9 O 0.1336(6) 0.7248(6) 0.0004(7) 0.057(3) Uani 1 1 d . . . . .
H9C H 0.1096 0.7595 -0.0471 0.085 Uiso 1 1 d R U . . .
O10 O 0.6839(5) 0.5877(4) 0.4248(4) 0.069(5) Uani 0.5 1 d D U P . .
O11 O 0.5781(5) 0.5043(6) 0.4673(5) 0.097(8) Uani 0.5 1 d D U P . .
O12 O 0.7349(5) 0.4245(5) 0.4446(6) 0.068(6) Uani 0.5 1 d D U P . .
O1W O 0.8868(8) 0.2095(7) 0.1505(7) 0.072(3) Uani 1 1 d . U . . .
H1WD H 0.8375 0.2473 0.1594 0.087 Uiso 1 1 d R U . . .
H1WC H 0.8875 0.1547 0.1819 0.109 Uiso 1 1 d R U . . .
O2W O 0.6740(9) 0.2867(11) 0.0370(11) 0.129(6) Uani 1 1 d . U . . .
H2WB H 0.7109 0.2896 0.0655 0.193 Uiso 1 1 d R U . . .
H2WC H 0.6689 0.2329 0.0593 0.193 Uiso 1 1 d R U . . .
O4W O 0.5338(15) 0.3564(13) 0.5013(14) 0.193(8) Uani 1 1 d . U . . .
H4WD H 0.5805 0.3726 0.4879 0.232 Uiso 1 1 d R U . . .
H4WB H 0.5061 0.3751 0.5372 0.290 Uiso 1 1 d R U . . .
O3W O 0.7344(12) 0.3289(13) 0.1928(10) 0.090(6) Uani 0.7 1 d . U P A 1
H3WA H 0.7296 0.3052 0.2438 0.135 Uiso 0.7 1 d R U P A 1
H3WB H 0.7403 0.3817 0.1782 0.135 Uiso 0.7 1 d R U P A 1
O5W O 0.5623(16) 0.3947(16) 0.1275(17) 0.036(7) Uani 0.3 1 d . U P B 2
H5WA H 0.5404 0.3911 0.0890 0.053 Uiso 0.3 1 d R U P B 2
H5WB H 0.6192 0.3846 0.1217 0.053 Uiso 0.3 1 d R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O4 2.220(8) 2_575 ?
Dy1 O4 2.220(8) . ?
Dy1 O7 2.223(7) . ?
Dy1 O7 2.223(7) 2_575 ?
Dy1 O1 2.253(8) . ?
Dy1 O1 2.253(8) 2_575 ?
Ir1 C27 1.997(11) . ?
Ir1 C16 2.016(8) . ?
Ir1 N3 2.027(8) . ?
Ir1 N2 2.047(9) . ?
Ir1 N1 2.155(9) . ?
Ir1 O2 2.202(7) . ?
Ir2 C43 1.982(11) . ?
Ir2 C54 1.993(13) . ?
Ir2 N6 2.027(6) . ?
Ir2 N5 2.045(9) . ?
Ir2 N4 2.163(8) . ?
Ir2 O5 2.186(7) . ?
Ir3 N8 1.911(8) . ?
Ir3 C81 1.940(13) . ?
Ir3 C70 1.949(14) . ?
Ir3 N9 2.014(8) . ?
Ir3 O8 2.177(9) . ?
Ir3 N7 2.194(10) . ?
P1 O2 1.497(9) . ?
P1 O1 1.509(8) . ?
P1 O3 1.538(9) . ?
P1 C1 1.792(10) . ?
P2 O4 1.495(8) . ?
P2 O6 1.508(8) . ?
P2 O5 1.523(8) . ?
P2 C28 1.804(8) . ?
P3 O7 1.471(8) . ?
P3 O8 1.502(9) . ?
P3 O9 1.562(11) . ?
P3 C55 1.790(14) . ?
S1 O12 1.438(7) . ?
S1 O10 1.449(7) . ?
S1 O11 1.449(7) . ?
S1 C82 1.815(7) . ?
C1 C2 1.340(16) . ?
C1 N1 1.383(15) . ?
C2 C3 1.381(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.364(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(16) . ?
C4 H4 0.9500 . ?
C5 N1 1.366(13) . ?
C5 H5 0.9500 . ?
C6 N2 1.330(15) . ?
C6 C7 1.365(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.38(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.31(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(16) . ?
C9 H9 0.9500 . ?
C10 N2 1.379(14) . ?
C10 C11 1.452(15) . ?
C11 C12 1.387(7) . ?
C11 C16 1.392(7) . ?
C12 C13 1.391(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(7) . ?
C15 H15 0.9500 . ?
C17 N3 1.344(12) . ?
C17 C18 1.399(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.351(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.372(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.355(18) . ?
C20 H20 0.9500 . ?
C21 N3 1.376(15) . ?
C21 C22 1.485(15) . ?
C22 C27 1.372(16) . ?
C22 C23 1.413(16) . ?
C23 C24 1.375(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(16) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(15) . ?
C26 H26 0.9500 . ?
C28 N4 1.366(6) . ?
C28 C29 1.367(7) . ?
C29 C30 1.362(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.369(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.366(7) . ?
C31 H31 0.9500 . ?
C32 N4 1.358(7) . ?
C32 H32 0.9500 . ?
C33 N5 1.317(15) . ?
C33 C34 1.366(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.341(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.358(18) . ?
C35 H35 0.9500 . ?
C36 C37 1.421(16) . ?
C36 H36 0.9500 . ?
C37 N5 1.351(14) . ?
C37 C38 1.444(16) . ?
C38 C43 1.404(14) . ?
C38 C39 1.408(15) . ?
C39 C40 1.378(19) . ?
C39 H39 0.9500 . ?
C40 C41 1.348(16) . ?
C40 H40 0.9500 . ?
C41 C42 1.374(16) . ?
C41 H41 0.9500 . ?
C42 C43 1.394(16) . ?
C42 H42 0.9500 . ?
C44 C45 1.357(6) . ?
C44 N6 1.360(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.359(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.367(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.358(7) . ?
C47 H47 0.9500 . ?
C48 N6 1.354(7) . ?
C48 C49 1.439(14) . ?
C49 C50 1.384(17) . ?
C49 C54 1.404(15) . ?
C50 C51 1.390(17) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(16) . ?
C51 H51 0.9500 . ?
C52 C53 1.406(18) . ?
C52 H52 0.9500 . ?
C53 C54 1.420(17) . ?
C53 H53 0.9500 . ?
C55 N7 1.363(14) . ?
C55 C56 1.412(16) . ?
C56 C57 1.323(19) . ?
C56 H56 0.9500 . ?
C57 C58 1.455(17) . ?
C57 H57 0.9500 . ?
C58 C59 1.397(16) . ?
C58 H58 0.9500 . ?
C59 N7 1.298(16) . ?
C59 H59 0.9500 . ?
C60 N8 1.390(7) . ?
C60 C61 1.396(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.394(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.396(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.395(7) . ?
C63 H63 0.9500 . ?
C64 N8 1.396(7) . ?
C64 C65 1.47(2) . ?
C65 C70 1.38(2) . ?
C65 C66 1.45(2) . ?
C66 C67 1.37(2) . ?
C66 H66 0.9500 . ?
C67 C68 1.38(2) . ?
C67 H67 0.9500 . ?
C68 C69 1.38(2) . ?
C68 H68 0.9500 . ?
C69 C70 1.41(2) . ?
C69 H69 0.9500 . ?
C71 N9 1.359(7) . ?
C71 C72 1.369(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.367(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.370(8) . ?
C73 H73 0.9500 . ?
C74 C75 1.369(7) . ?
C74 H74 0.9500 . ?
C75 N9 1.370(7) . ?
C75 C76 1.485(18) . ?
C76 C77 1.387(19) . ?
C76 C81 1.46(2) . ?
C77 C78 1.38(2) . ?
C77 H77 0.9500 . ?
C78 C79 1.40(2) . ?
C78 H78 0.9500 . ?
C79 C80 1.378(19) . ?
C79 H79 0.9500 . ?
C80 C81 1.41(2) . ?
C80 H80 0.9500 . ?
C82 F3 1.306(7) . ?
C82 F2 1.307(8) . ?
C82 F1 1.309(8) . ?
O3 H3A 0.8400 . ?
O9 H9C 0.8500 . ?
O1W H1WD 0.8506 . ?
O1W H1WC 0.8500 . ?
O2W H2WB 0.8499 . ?
O2W H2WC 0.8500 . ?
O4W H4WD 0.8500 . ?
O4W H4WB 0.8499 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8501 . ?
O5W H5WA 0.8499 . ?
O5W H5WB 0.8500 . ?

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
O4 Dy1 O4 180.0 2_575 . ?
O4 Dy1 O7 89.9(3) 2_575 . ?
O4 Dy1 O7 90.1(3) . . ?
O4 Dy1 O7 90.1(3) 2_575 2_575 ?
O4 Dy1 O7 89.9(3) . 2_575 ?
O7 Dy1 O7 180.0 . 2_575 ?
O4 Dy1 O1 88.1(3) 2_575 . ?
O4 Dy1 O1 91.9(3) . . ?
O7 Dy1 O1 88.2(3) . . ?
O7 Dy1 O1 91.8(3) 2_575 . ?
O4 Dy1 O1 91.9(3) 2_575 2_575 ?
O4 Dy1 O1 88.1(3) . 2_575 ?
O7 Dy1 O1 91.8(3) . 2_575 ?
O7 Dy1 O1 88.2(3) 2_575 2_575 ?
O1 Dy1 O1 180.0 . 2_575 ?
C27 Ir1 C16 90.1(4) . . ?
C27 Ir1 N3 80.7(4) . . ?
C16 Ir1 N3 93.0(3) . . ?
C27 Ir1 N2 94.4(4) . . ?
C16 Ir1 N2 81.1(3) . . ?
N3 Ir1 N2 172.4(4) . . ?
C27 Ir1 N1 96.3(4) . . ?
C16 Ir1 N1 173.5(3) . . ?
N3 Ir1 N1 89.3(3) . . ?
N2 Ir1 N1 97.1(3) . . ?
C27 Ir1 O2 172.8(4) . . ?
C16 Ir1 O2 92.3(3) . . ?
N3 Ir1 O2 92.4(3) . . ?
N2 Ir1 O2 92.7(3) . . ?
N1 Ir1 O2 81.5(3) . . ?
C43 Ir2 C54 90.0(5) . . ?
C43 Ir2 N6 94.1(4) . . ?
C54 Ir2 N6 79.6(4) . . ?
C43 Ir2 N5 81.4(4) . . ?
C54 Ir2 N5 97.2(4) . . ?
N6 Ir2 N5 174.5(3) . . ?
C43 Ir2 N4 97.2(4) . . ?
C54 Ir2 N4 171.6(3) . . ?
N6 Ir2 N4 95.5(3) . . ?
N5 Ir2 N4 88.2(3) . . ?
C43 Ir2 O5 173.8(4) . . ?
C54 Ir2 O5 91.3(4) . . ?
N6 Ir2 O5 92.1(3) . . ?
N5 Ir2 O5 92.5(3) . . ?
N4 Ir2 O5 82.0(3) . . ?
N8 Ir3 C81 97.8(5) . . ?
N8 Ir3 C70 81.8(5) . . ?
C81 Ir3 C70 98.1(5) . . ?
N8 Ir3 N9 174.2(3) . . ?
C81 Ir3 N9 81.7(5) . . ?
C70 Ir3 N9 92.6(6) . . ?
N8 Ir3 O8 88.4(4) . . ?
C81 Ir3 O8 170.5(4) . . ?
C70 Ir3 O8 89.9(4) . . ?
N9 Ir3 O8 92.9(3) . . ?
N8 Ir3 N7 93.4(4) . . ?
C81 Ir3 N7 90.4(5) . . ?
C70 Ir3 N7 170.8(5) . . ?
N9 Ir3 N7 92.3(4) . . ?
O8 Ir3 N7 82.1(3) . . ?
O2 P1 O1 113.3(4) . . ?
O2 P1 O3 110.8(5) . . ?
O1 P1 O3 114.0(5) . . ?
O2 P1 C1 106.1(5) . . ?
O1 P1 C1 109.0(5) . . ?
O3 P1 C1 102.8(5) . . ?
O4 P2 O6 113.2(5) . . ?
O4 P2 O5 112.2(5) . . ?
O6 P2 O5 111.6(5) . . ?
O4 P2 C28 106.4(4) . . ?
O6 P2 C28 106.6(5) . . ?
O5 P2 C28 106.4(3) . . ?
O7 P3 O8 116.9(6) . . ?
O7 P3 O9 111.5(5) . . ?
O8 P3 O9 109.6(5) . . ?
O7 P3 C55 107.2(5) . . ?
O8 P3 C55 105.5(5) . . ?
O9 P3 C55 105.3(6) . . ?
O12 S1 O10 114.5(5) . . ?
O12 S1 O11 113.6(5) . . ?
O10 S1 O11 112.9(5) . . ?
O12 S1 C82 104.9(5) . . ?
O10 S1 C82 105.1(4) . . ?
O11 S1 C82 104.6(5) . . ?
C2 C1 N1 119.9(10) . . ?
C2 C1 P1 123.8(9) . . ?
N1 C1 P1 116.3(8) . . ?
C1 C2 C3 122.0(12) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C4 C3 C2 118.4(12) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 120.2(10) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 120.0(11) . . ?
N1 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
N2 C6 C7 121.9(12) . . ?
N2 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C8 117.5(13) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 H7 121.3 . . ?
C9 C8 C7 121.4(13) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.9(13) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 N2 118.3(11) . . ?
C9 C10 C11 127.5(11) . . ?
N2 C10 C11 114.2(9) . . ?
C12 C11 C16 120.3(8) . . ?
C12 C11 C10 123.0(7) . . ?
C16 C11 C10 116.6(7) . . ?
C11 C12 C13 120.7(8) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 118.5(8) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 121.3(8) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 119.6(8) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C11 119.4(7) . . ?
C15 C16 Ir1 127.0(5) . . ?
C11 C16 Ir1 113.6(5) . . ?
N3 C17 C18 120.5(12) . . ?
N3 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 118.5(11) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C20 121.3(13) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 118.9(13) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 N3 120.9(10) . . ?
C20 C21 C22 126.7(12) . . ?
N3 C21 C22 112.3(10) . . ?
C27 C22 C23 122.6(10) . . ?
C27 C22 C21 115.9(10) . . ?
C23 C22 C21 121.5(11) . . ?
C24 C23 C22 119.1(12) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 118.8(12) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 121.1(10) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 120.8(11) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C22 C27 C26 117.4(10) . . ?
C22 C27 Ir1 115.0(8) . . ?
C26 C27 Ir1 127.6(9) . . ?
N4 C28 C29 120.7(7) . . ?
N4 C28 P2 115.7(5) . . ?
C29 C28 P2 123.5(5) . . ?
C30 C29 C28 120.6(8) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.3(8) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 119.2(8) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
N4 C32 C31 122.0(8) . . ?
N4 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
N5 C33 C34 122.7(11) . . ?
N5 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C35 C34 C33 118.2(11) . . ?
C35 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
C34 C35 C36 121.0(11) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C37 119.7(11) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
N5 C37 C36 117.3(11) . . ?
N5 C37 C38 116.0(9) . . ?
C36 C37 C38 126.8(10) . . ?
C43 C38 C39 120.6(10) . . ?
C43 C38 C37 114.8(9) . . ?
C39 C38 C37 124.6(10) . . ?
C40 C39 C38 120.1(11) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 118.7(11) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C40 C41 C42 123.0(11) . . ?
C40 C41 H41 118.5 . . ?
C42 C41 H41 118.5 . . ?
C41 C42 C43 120.4(10) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C38 117.1(10) . . ?
C42 C43 Ir2 128.7(8) . . ?
C38 C43 Ir2 114.2(8) . . ?
C45 C44 N6 121.6(8) . . ?
C45 C44 H44 119.2 . . ?
N6 C44 H44 119.2 . . ?
C44 C45 C46 119.6(8) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C47 119.2(7) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C48 C47 C46 120.2(8) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
N6 C48 C47 120.8(8) . . ?
N6 C48 C49 112.8(6) . . ?
C47 C48 C49 126.4(8) . . ?
C50 C49 C54 119.6(11) . . ?
C50 C49 C48 124.5(9) . . ?
C54 C49 C48 115.7(10) . . ?
C49 C50 C51 123.3(10) . . ?
C49 C50 H50 118.4 . . ?
C51 C50 H50 118.4 . . ?
C52 C51 C50 117.3(12) . . ?
C52 C51 H51 121.3 . . ?
C50 C51 H51 121.3 . . ?
C51 C52 C53 121.5(12) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C52 C53 C54 119.9(10) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C49 C54 C53 118.4(12) . . ?
C49 C54 Ir2 114.6(9) . . ?
C53 C54 Ir2 126.9(9) . . ?
N7 C55 C56 119.1(12) . . ?
N7 C55 P3 118.0(8) . . ?
C56 C55 P3 122.8(9) . . ?
C57 C56 C55 122.2(11) . . ?
C57 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C56 C57 C58 118.2(11) . . ?
C56 C57 H57 120.9 . . ?
C58 C57 H57 120.9 . . ?
C59 C58 C57 116.3(12) . . ?
C59 C58 H58 121.8 . . ?
C57 C58 H58 121.8 . . ?
N7 C59 C58 124.1(11) . . ?
N7 C59 H59 118.0 . . ?
C58 C59 H59 118.0 . . ?
N8 C60 C61 125.9(9) . . ?
N8 C60 H60 117.1 . . ?
C61 C60 H60 117.1 . . ?
C62 C61 C60 117.9(9) . . ?
C62 C61 H61 121.0 . . ?
C60 C61 H61 121.0 . . ?
C61 C62 C63 118.5(8) . . ?
C61 C62 H62 120.8 . . ?
C63 C62 H62 120.8 . . ?
C64 C63 C62 121.1(9) . . ?
C64 C63 H63 119.4 . . ?
C62 C63 H63 119.5 . . ?
C63 C64 N8 122.4(9) . . ?
C63 C64 C65 126.6(8) . . ?
N8 C64 C65 111.0(8) . . ?
C70 C65 C66 123.7(16) . . ?
C70 C65 C64 113.8(12) . . ?
C66 C65 C64 122.4(14) . . ?
C67 C66 C65 118.2(16) . . ?
C67 C66 H66 120.9 . . ?
C65 C66 H66 120.9 . . ?
C66 C67 C68 119.3(16) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
C69 C68 C67 121.3(17) . . ?
C69 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C68 C69 C70 123.1(16) . . ?
C68 C69 H69 118.4 . . ?
C70 C69 H69 118.4 . . ?
C65 C70 C69 114.0(13) . . ?
C65 C70 Ir3 114.7(12) . . ?
C69 C70 Ir3 131.1(12) . . ?
N9 C71 C72 117.3(9) . . ?
N9 C71 H71 121.4 . . ?
C72 C71 H71 121.4 . . ?
C73 C72 C71 123.2(10) . . ?
C73 C72 H72 118.4 . . ?
C71 C72 H72 118.4 . . ?
C72 C73 C74 118.4(10) . . ?
C72 C73 H73 120.8 . . ?
C74 C73 H73 120.8 . . ?
C75 C74 C73 119.2(10) . . ?
C75 C74 H74 120.4 . . ?
C73 C74 H74 120.4 . . ?
C74 C75 N9 120.9(9) . . ?
C74 C75 C76 126.3(9) . . ?
N9 C75 C76 112.7(8) . . ?
C77 C76 C81 122.6(14) . . ?
C77 C76 C75 124.7(13) . . ?
C81 C76 C75 112.7(11) . . ?
C78 C77 C76 119.8(15) . . ?
C78 C77 H77 120.1 . . ?
C76 C77 H77 120.1 . . ?
C77 C78 C79 120.1(13) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C80 C79 C78 119.8(14) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C79 C80 C81 123.5(15) . . ?
C79 C80 H80 118.3 . . ?
C81 C80 H80 118.3 . . ?
C80 C81 C76 114.1(12) . . ?
C80 C81 Ir3 130.2(11) . . ?
C76 C81 Ir3 115.1(10) . . ?
F3 C82 F2 112.0(6) . . ?
F3 C82 F1 111.4(6) . . ?
F2 C82 F1 111.7(6) . . ?
F3 C82 S1 107.2(6) . . ?
F2 C82 S1 107.0(5) . . ?
F1 C82 S1 107.3(5) . . ?
C5 N1 C1 119.4(9) . . ?
C5 N1 Ir1 123.7(8) . . ?
C1 N1 Ir1 116.9(6) . . ?
C6 N2 C10 119.8(10) . . ?
C6 N2 Ir1 125.8(7) . . ?
C10 N2 Ir1 114.4(7) . . ?
C17 N3 C21 119.4(9) . . ?
C17 N3 Ir1 124.7(8) . . ?
C21 N3 Ir1 115.8(6) . . ?
C32 N4 C28 118.2(7) . . ?
C32 N4 Ir2 124.1(5) . . ?
C28 N4 Ir2 117.7(5) . . ?
C33 N5 C37 121.1(9) . . ?
C33 N5 Ir2 125.2(7) . . ?
C37 N5 Ir2 113.6(8) . . ?
C48 N6 C44 118.3(7) . . ?
C48 N6 Ir2 117.2(5) . . ?
C44 N6 Ir2 124.3(4) . . ?
C59 N7 C55 120.1(10) . . ?
C59 N7 Ir3 126.7(7) . . ?
C55 N7 Ir3 113.2(8) . . ?
C60 N8 C64 114.0(8) . . ?
C60 N8 Ir3 128.8(5) . . ?
C64 N8 Ir3 117.0(6) . . ?
C71 N9 C75 120.9(9) . . ?
C71 N9 Ir3 122.0(6) . . ?
C75 N9 Ir3 116.7(6) . . ?
P1 O1 Dy1 161.0(5) . . ?
P1 O2 Ir1 116.8(4) . . ?
P1 O3 H3A 109.5 . . ?
P2 O4 Dy1 156.5(5) . . ?
P2 O5 Ir2 116.7(4) . . ?
P3 O7 Dy1 166.7(6) . . ?
P3 O8 Ir3 113.5(5) . . ?
P3 O9 H9C 109.6 . . ?
H1WD O1W H1WC 105.8 . . ?
H2WB O2W H2WC 109.5 . . ?
H4WD O4W H4WB 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?
H5WA O5W H5WB 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
O2 P1 C1 C2 168.4(10) . . . . ?
O1 P1 C1 C2 46.1(12) . . . . ?
O3 P1 C1 C2 -75.2(11) . . . . ?
O2 P1 C1 N1 -14.0(9) . . . . ?
O1 P1 C1 N1 -136.3(8) . . . . ?
O3 P1 C1 N1 102.4(9) . . . . ?
N1 C1 C2 C3 -2.5(18) . . . . ?
P1 C1 C2 C3 175.1(10) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C2 C3 C4 C5 -1.1(19) . . . . ?
C3 C4 C5 N1 0.1(18) . . . . ?
N2 C6 C7 C8 -2.4(18) . . . . ?
C6 C7 C8 C9 0.4(19) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
C8 C9 C10 N2 1.5(18) . . . . ?
C8 C9 C10 C11 179.5(12) . . . . ?
C9 C10 C11 C12 6.5(18) . . . . ?
N2 C10 C11 C12 -175.5(9) . . . . ?
C9 C10 C11 C16 -176.6(11) . . . . ?
N2 C10 C11 C16 1.4(13) . . . . ?
C16 C11 C12 C13 -2.3(15) . . . . ?
C10 C11 C12 C13 174.4(10) . . . . ?
C11 C12 C13 C14 3.2(15) . . . . ?
C12 C13 C14 C15 0.0(15) . . . . ?
C13 C14 C15 C16 -4.0(15) . . . . ?
C14 C15 C16 C11 4.8(13) . . . . ?
C14 C15 C16 Ir1 -173.0(7) . . . . ?
C12 C11 C16 C15 -1.7(14) . . . . ?
C10 C11 C16 C15 -178.7(9) . . . . ?
C12 C11 C16 Ir1 176.4(7) . . . . ?
C10 C11 C16 Ir1 -0.6(11) . . . . ?
N3 C17 C18 C19 2.8(17) . . . . ?
C17 C18 C19 C20 -6.5(19) . . . . ?
C18 C19 C20 C21 4(2) . . . . ?
C19 C20 C21 N3 2.6(18) . . . . ?
C19 C20 C21 C22 178.6(11) . . . . ?
C20 C21 C22 C27 -173.6(11) . . . . ?
N3 C21 C22 C27 2.8(14) . . . . ?
C20 C21 C22 C23 7.6(18) . . . . ?
N3 C21 C22 C23 -176.1(10) . . . . ?
C27 C22 C23 C24 -2.1(17) . . . . ?
C21 C22 C23 C24 176.7(11) . . . . ?
C22 C23 C24 C25 2.2(18) . . . . ?
C23 C24 C25 C26 0.5(19) . . . . ?
C24 C25 C26 C27 -3.5(19) . . . . ?
C23 C22 C27 C26 -0.8(16) . . . . ?
C21 C22 C27 C26 -179.6(10) . . . . ?
C23 C22 C27 Ir1 -179.2(9) . . . . ?
C21 C22 C27 Ir1 2.0(13) . . . . ?
C25 C26 C27 C22 3.5(17) . . . . ?
C25 C26 C27 Ir1 -178.3(9) . . . . ?
O4 P2 C28 N4 133.4(7) . . . . ?
O6 P2 C28 N4 -105.5(8) . . . . ?
O5 P2 C28 N4 13.6(8) . . . . ?
O4 P2 C28 C29 -51.0(9) . . . . ?
O6 P2 C28 C29 70.1(9) . . . . ?
O5 P2 C28 C29 -170.7(8) . . . . ?
N4 C28 C29 C30 2.0(13) . . . . ?
P2 C28 C29 C30 -173.4(7) . . . . ?
C28 C29 C30 C31 -1.5(13) . . . . ?
C29 C30 C31 C32 1.0(13) . . . . ?
C30 C31 C32 N4 -1.0(13) . . . . ?
N5 C33 C34 C35 1(2) . . . . ?
C33 C34 C35 C36 -1(2) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
C35 C36 C37 N5 -0.3(19) . . . . ?
C35 C36 C37 C38 -178.7(12) . . . . ?
N5 C37 C38 C43 4.3(16) . . . . ?
C36 C37 C38 C43 -177.3(12) . . . . ?
N5 C37 C38 C39 -175.1(12) . . . . ?
C36 C37 C38 C39 3(2) . . . . ?
C43 C38 C39 C40 2(2) . . . . ?
C37 C38 C39 C40 -178.3(13) . . . . ?
C38 C39 C40 C41 -2(2) . . . . ?
C39 C40 C41 C42 2(2) . . . . ?
C40 C41 C42 C43 -2(2) . . . . ?
C41 C42 C43 C38 2.9(19) . . . . ?
C41 C42 C43 Ir2 -176.4(10) . . . . ?
C39 C38 C43 C42 -2.9(18) . . . . ?
C37 C38 C43 C42 177.6(11) . . . . ?
C39 C38 C43 Ir2 176.5(10) . . . . ?
C37 C38 C43 Ir2 -3.0(14) . . . . ?
N6 C44 C45 C46 1.3(13) . . . . ?
C44 C45 C46 C47 -0.3(13) . . . . ?
C45 C46 C47 C48 -3.4(13) . . . . ?
C46 C47 C48 N6 6.2(13) . . . . ?
C46 C47 C48 C49 -173.3(9) . . . . ?
N6 C48 C49 C50 -177.5(9) . . . . ?
C47 C48 C49 C50 2.1(16) . . . . ?
N6 C48 C49 C54 -2.4(12) . . . . ?
C47 C48 C49 C54 177.2(9) . . . . ?
C54 C49 C50 C51 2.0(17) . . . . ?
C48 C49 C50 C51 176.9(10) . . . . ?
C49 C50 C51 C52 -2.3(18) . . . . ?
C50 C51 C52 C53 2.7(18) . . . . ?
C51 C52 C53 C54 -2.8(18) . . . . ?
C50 C49 C54 C53 -1.9(16) . . . . ?
C48 C49 C54 C53 -177.3(9) . . . . ?
C50 C49 C54 Ir2 179.4(8) . . . . ?
C48 C49 C54 Ir2 4.0(12) . . . . ?
C52 C53 C54 C49 2.3(16) . . . . ?
C52 C53 C54 Ir2 -179.2(9) . . . . ?
O7 P3 C55 N7 -142.7(10) . . . . ?
O8 P3 C55 N7 -17.4(12) . . . . ?
O9 P3 C55 N7 98.5(11) . . . . ?
O7 P3 C55 C56 32.4(13) . . . . ?
O8 P3 C55 C56 157.7(11) . . . . ?
O9 P3 C55 C56 -86.4(12) . . . . ?
N7 C55 C56 C57 -2(2) . . . . ?
P3 C55 C56 C57 -177.4(11) . . . . ?
C55 C56 C57 C58 2(2) . . . . ?
C56 C57 C58 C59 -2(2) . . . . ?
C57 C58 C59 N7 3(2) . . . . ?
N8 C60 C61 C62 1.4(17) . . . . ?
C60 C61 C62 C63 -0.7(16) . . . . ?
C61 C62 C63 C64 2.4(17) . . . . ?
C62 C63 C64 N8 -4.8(18) . . . . ?
C62 C63 C64 C65 175.1(12) . . . . ?
C63 C64 C65 C70 -179.0(12) . . . . ?
N8 C64 C65 C70 0.9(16) . . . . ?
C63 C64 C65 C66 4(2) . . . . ?
N8 C64 C65 C66 -175.8(12) . . . . ?
C70 C65 C66 C67 6(2) . . . . ?
C64 C65 C66 C67 -177.8(13) . . . . ?
C65 C66 C67 C68 -1(2) . . . . ?
C66 C67 C68 C69 -1(2) . . . . ?
C67 C68 C69 C70 -2(2) . . . . ?
C66 C65 C70 C69 -7.9(19) . . . . ?
C64 C65 C70 C69 175.6(12) . . . . ?
C66 C65 C70 Ir3 166.7(11) . . . . ?
C64 C65 C70 Ir3 -9.9(15) . . . . ?
C68 C69 C70 C65 5.7(19) . . . . ?
C68 C69 C70 Ir3 -167.8(11) . . . . ?
N9 C71 C72 C73 1.7(13) . . . . ?
C71 C72 C73 C74 -1.9(13) . . . . ?
C72 C73 C74 C75 2.2(12) . . . . ?
C73 C74 C75 N9 -2.4(12) . . . . ?
C73 C74 C75 C76 173.6(9) . . . . ?
C74 C75 C76 C77 11.3(18) . . . . ?
N9 C75 C76 C77 -172.4(11) . . . . ?
C74 C75 C76 C81 -167.8(10) . . . . ?
N9 C75 C76 C81 8.5(13) . . . . ?
C81 C76 C77 C78 0.9(19) . . . . ?
C75 C76 C77 C78 -178.1(11) . . . . ?
C76 C77 C78 C79 1.5(19) . . . . ?
C77 C78 C79 C80 -1.1(19) . . . . ?
C78 C79 C80 C81 -2(2) . . . . ?
C79 C80 C81 C76 4.1(18) . . . . ?
C79 C80 C81 Ir3 -166.9(10) . . . . ?
C77 C76 C81 C80 -3.6(18) . . . . ?
C75 C76 C81 C80 175.6(10) . . . . ?
C77 C76 C81 Ir3 168.8(10) . . . . ?
C75 C76 C81 Ir3 -12.0(13) . . . . ?
O12 S1 C82 F3 179.5(6) . . . . ?
O10 S1 C82 F3 -59.5(6) . . . . ?
O11 S1 C82 F3 59.6(6) . . . . ?
O12 S1 C82 F2 59.2(6) . . . . ?
O10 S1 C82 F2 -179.8(5) . . . . ?
O11 S1 C82 F2 -60.7(6) . . . . ?
O12 S1 C82 F1 -60.8(6) . . . . ?
O10 S1 C82 F1 60.2(6) . . . . ?
O11 S1 C82 F1 179.3(6) . . . . ?
C4 C5 N1 C1 -0.1(16) . . . . ?
C4 C5 N1 Ir1 178.4(8) . . . . ?
C2 C1 N1 C5 1.3(16) . . . . ?
P1 C1 N1 C5 -176.4(8) . . . . ?
C2 C1 N1 Ir1 -177.4(9) . . . . ?
P1 C1 N1 Ir1 4.9(10) . . . . ?
C7 C6 N2 C10 4.0(16) . . . . ?
C7 C6 N2 Ir1 -176.2(9) . . . . ?
C9 C10 N2 C6 -3.5(16) . . . . ?
C11 C10 N2 C6 178.3(9) . . . . ?
C9 C10 N2 Ir1 176.7(8) . . . . ?
C11 C10 N2 Ir1 -1.5(11) . . . . ?
C18 C17 N3 C21 3.5(15) . . . . ?
C18 C17 N3 Ir1 -172.8(8) . . . . ?
C20 C21 N3 C17 -6.2(15) . . . . ?
C22 C21 N3 C17 177.2(9) . . . . ?
C20 C21 N3 Ir1 170.4(9) . . . . ?
C22 C21 N3 Ir1 -6.2(11) . . . . ?
C31 C32 N4 C28 1.5(12) . . . . ?
C31 C32 N4 Ir2 -176.2(7) . . . . ?
C29 C28 N4 C32 -2.0(13) . . . . ?
P2 C28 N4 C32 173.8(6) . . . . ?
C29 C28 N4 Ir2 175.8(7) . . . . ?
P2 C28 N4 Ir2 -8.4(9) . . . . ?
C34 C33 N5 C37 -2(2) . . . . ?
C34 C33 N5 Ir2 -178.2(10) . . . . ?
C36 C37 N5 C33 1.0(18) . . . . ?
C38 C37 N5 C33 179.5(11) . . . . ?
C36 C37 N5 Ir2 178.0(9) . . . . ?
C38 C37 N5 Ir2 -3.5(14) . . . . ?
C47 C48 N6 C44 -5.1(12) . . . . ?
C49 C48 N6 C44 174.5(8) . . . . ?
C47 C48 N6 Ir2 -179.9(6) . . . . ?
C49 C48 N6 Ir2 -0.4(9) . . . . ?
C45 C44 N6 C48 1.4(12) . . . . ?
C45 C44 N6 Ir2 175.8(6) . . . . ?
C58 C59 N7 C55 -3(2) . . . . ?
C58 C59 N7 Ir3 177.4(11) . . . . ?
C56 C55 N7 C59 3(2) . . . . ?
P3 C55 N7 C59 178.1(11) . . . . ?
C56 C55 N7 Ir3 -177.8(10) . . . . ?
P3 C55 N7 Ir3 -2.4(13) . . . . ?
C61 C60 N8 C64 -3.4(15) . . . . ?
C61 C60 N8 Ir3 172.3(9) . . . . ?
C63 C64 N8 C60 5.0(16) . . . . ?
C65 C64 N8 C60 -174.9(10) . . . . ?
C63 C64 N8 Ir3 -171.2(10) . . . . ?
C65 C64 N8 Ir3 8.9(13) . . . . ?
C72 C71 N9 C75 -1.8(11) . . . . ?
C72 C71 N9 Ir3 -174.2(6) . . . . ?
C74 C75 N9 C71 2.3(12) . . . . ?
C76 C75 N9 C71 -174.3(8) . . . . ?
C74 C75 N9 Ir3 175.0(6) . . . . ?
C76 C75 N9 Ir3 -1.5(10) . . . . ?
O2 P1 O1 Dy1 128.3(14) . . . . ?
O3 P1 O1 Dy1 0.3(16) . . . . ?
C1 P1 O1 Dy1 -113.9(14) . . . . ?
O1 P1 O2 Ir1 136.0(4) . . . . ?
O3 P1 O2 Ir1 -94.4(5) . . . . ?
C1 P1 O2 Ir1 16.5(6) . . . . ?
O6 P2 O4 Dy1 -20.1(15) . . . . ?
O5 P2 O4 Dy1 -147.5(12) . . . . ?
C28 P2 O4 Dy1 96.6(13) . . . . ?
O4 P2 O5 Ir2 -128.5(4) . . . . ?
O6 P2 O5 Ir2 103.3(5) . . . . ?
C28 P2 O5 Ir2 -12.6(6) . . . . ?
O8 P3 O7 Dy1 126(2) . . . . ?
O9 P3 O7 Dy1 -1(3) . . . . ?
C55 P3 O7 Dy1 -115(3) . . . . ?
O7 P3 O8 Ir3 147.6(5) . . . . ?
O9 P3 O8 Ir3 -84.3(7) . . . . ?
C55 P3 O8 Ir3 28.5(7) . . . . ?

_refine_diff_density_max         5.308
_refine_diff_density_min         -4.111
_refine_diff_density_rms         0.269

# start Validation Reply Form
_vrf_PLAT420_2                   
;
PROBLEM: D-H Without Acceptor >O3W - >H3WA ... Please Check 
RESPONSE: This alert is generated because that the lattice water molecules 
O3W and O4W are disorder in this structure. The total occupancy of 
O3W and O4W is 1.0. 
;
# end Validation Reply Form

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 998020'
