# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11_sq
_database_code_depnum_ccdc_archive 'CCDC 1956646'
loop_
_audit_author_name
_audit_author_address
'Kun Fan'
; School of Chemistry and Chemical Engineering , Nanjing University     
China
;
_audit_update_record             
;
2019-11-09 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C68 H54 Dy Ir2 N8 O13 [+ solvent]'
_chemical_formula_sum            'C68 H54 Dy Ir2 N8 O13'
_chemical_formula_weight         1738.09

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'
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'

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

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

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

_cell_length_a                   8.5565(13)
_cell_length_b                   18.372(3)
_cell_length_c                   23.831(4)
_cell_angle_alpha                70.642(3)
_cell_angle_beta                 80.107(3)
_cell_angle_gamma                77.874(3)
_cell_volume                     3434.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.44

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             1684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.008
_shelx_estimated_absorpt_T_min   0.367
_shelx_estimated_absorpt_T_max   0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_T_max  0.634
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20768
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.275
_diffrn_reflns_theta_max         25.442
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             12541
_reflns_number_gt                10610
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1120P)²+310.5587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12541
_refine_ls_number_parameters     829
_refine_ls_number_restraints     447
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.1049
_refine_ls_wR_factor_ref         0.2797
_refine_ls_wR_factor_gt          0.2704
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version = 211017)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.500 0.500 0.500 390 167 ' '
2 0.500 0.500 1.000 219 84 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_PLAT974_11_sq               
;
PROBLEM: Check Calcd Negative Resid. Density on Dy1 -2.04 eA-3
RESPONSE: The absorption correction has been carefully performed
 for the diffraction data. The large negative residual is considered to 
be due largely to the effects of the Dy or Ir metal itself and possibly 
contributed to by poor crystal quality or other effects.
;
# 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
Dy1 Dy 0.74874(13) 0.84290(6) 0.54198(5) 0.0324(3) Uani 1 1 d . . . . .
Ir1 Ir 1.20139(10) 0.42117(4) 0.74498(4) 0.0289(2) Uani 1 1 d . . . . .
Ir2 Ir -0.01669(8) 0.88326(4) 0.85642(3) 0.0202(2) Uani 1 1 d . . . . .
C1 C 0.912(3) 0.5546(12) 0.7478(9) 0.029(3) Uani 1 1 d . U . . .
H1 H 0.851611 0.514720 0.770730 0.035 Uiso 1 1 calc R U . . .
C2 C 0.844(3) 0.6308(13) 0.7319(10) 0.034(3) Uani 1 1 d . U . . .
H2 H 0.733226 0.642413 0.745939 0.041 Uiso 1 1 calc R U . . .
C3 C 0.914(3) 0.6900(13) 0.6991(10) 0.032(3) Uani 1 1 d . U . . .
C4 C 1.077(3) 0.6729(12) 0.6810(9) 0.030(3) Uani 1 1 d . U . . .
H4 H 1.135894 0.713371 0.657535 0.036 Uiso 1 1 calc R U . . .
C5 C 1.152(3) 0.5958(12) 0.6980(9) 0.030(3) Uani 1 1 d . U . . .
C6 C 1.331(3) 0.5722(12) 0.6824(10) 0.031(3) Uani 1 1 d . U . . .
C7 C 1.436(3) 0.6230(12) 0.6526(9) 0.031(3) Uani 1 1 d . U . . .
H7 H 1.398400 0.677742 0.640238 0.038 Uiso 1 1 calc R U . . .
C8 C 1.596(3) 0.5943(12) 0.6406(10) 0.034(4) Uani 1 1 d . U . . .
C9 C 1.645(3) 0.5142(13) 0.6594(11) 0.041(4) Uani 1 1 d . U . . .
H9 H 1.752970 0.492213 0.649464 0.049 Uiso 1 1 calc R U . . .
C10 C 1.538(3) 0.4673(13) 0.6923(11) 0.040(4) Uani 1 1 d . U . . .
H10 H 1.575511 0.413042 0.708758 0.047 Uiso 1 1 calc R U . . .
C11 C 0.826(3) 0.7729(12) 0.6829(11) 0.034(4) Uani 1 1 d . U . . .
C12 C 1.714(3) 0.6497(12) 0.6023(10) 0.035(4) Uani 1 1 d . U . . .
C13 C 1.013(2) 0.3670(12) 0.7862(10) 0.028(5) Uani 1 1 d . . . . .
C14 C 0.910(3) 0.3437(14) 0.7584(12) 0.045(6) Uani 1 1 d . . . . .
H14 H 0.930413 0.351127 0.716539 0.054 Uiso 1 1 calc R U . . .
C15 C 0.777(3) 0.3091(14) 0.7917(12) 0.045(6) Uani 1 1 d . . . . .
H15 H 0.707660 0.291434 0.773528 0.054 Uiso 1 1 calc R U . . .
C16 C 0.752(4) 0.3025(16) 0.8510(16) 0.061(8) Uani 1 1 d . . . . .
H16 H 0.657882 0.283465 0.873564 0.073 Uiso 1 1 calc R U . . .
C17 C 0.856(4) 0.3218(15) 0.8807(15) 0.059(8) Uani 1 1 d . . . . .
H17 H 0.837067 0.312159 0.922775 0.070 Uiso 1 1 calc R U . . .
C18 C 0.987(3) 0.3553(12) 0.8483(10) 0.033(5) Uani 1 1 d . . . . .
C19 C 1.096(3) 0.3795(12) 0.8728(10) 0.040(6) Uani 1 1 d . . . . .
C20 C 1.099(4) 0.3711(16) 0.9333(11) 0.055(7) Uani 1 1 d . . . . .
H20 H 1.018326 0.347882 0.962246 0.066 Uiso 1 1 calc R U . . .
C21 C 1.215(4) 0.3954(15) 0.9514(13) 0.055(7) Uani 1 1 d . . . . .
H21 H 1.213472 0.390864 0.992362 0.066 Uiso 1 1 calc R U . . .
C22 C 1.338(4) 0.4275(17) 0.9087(13) 0.064(9) Uani 1 1 d . . . . .
H22 H 1.426030 0.440942 0.920505 0.077 Uiso 1 1 calc R U . . .
C23 C 1.327(4) 0.4387(14) 0.8491(10) 0.051(7) Uani 1 1 d . . . . .
H23 H 1.402672 0.465647 0.819702 0.061 Uiso 1 1 calc R U . . .
C24 C 1.334(3) 0.3143(13) 0.7513(12) 0.038(4) Uani 1 1 d . U . . .
C25 C 1.405(3) 0.2615(13) 0.7993(13) 0.044(4) Uani 1 1 d . U . . .
H25 H 1.384869 0.274385 0.835603 0.053 Uiso 1 1 calc R U . . .
C26 C 1.504(3) 0.1907(14) 0.7998(14) 0.051(4) Uani 1 1 d . U . . .
H26 H 1.542639 0.154647 0.835491 0.061 Uiso 1 1 calc R U . . .
C27 C 1.540(3) 0.1766(14) 0.7481(13) 0.048(4) Uani 1 1 d . U . . .
H27 H 1.621676 0.133633 0.745043 0.058 Uiso 1 1 calc R U . . .
C28 C 1.459(3) 0.2256(13) 0.6938(13) 0.045(4) Uani 1 1 d . U . . .
H28 H 1.477453 0.211230 0.658175 0.054 Uiso 1 1 calc R U . . .
C29 C 1.354(3) 0.2943(13) 0.6984(12) 0.040(4) Uani 1 1 d . U . . .
C30 C 1.279(4) 0.3510(16) 0.6480(13) 0.054(4) Uani 1 1 d . U . . .
C31 C 1.276(4) 0.3432(18) 0.5920(13) 0.061(4) Uani 1 1 d . U . . .
H31 H 1.327566 0.296461 0.583264 0.073 Uiso 1 1 calc R U . . .
C32 C 1.199(4) 0.4022(18) 0.5505(14) 0.062(5) Uani 1 1 d . U . . .
H32 H 1.199739 0.397146 0.512096 0.074 Uiso 1 1 calc R U . . .
C33 C 1.123(4) 0.4672(17) 0.5617(13) 0.058(4) Uani 1 1 d . U . . .
H33 H 1.072199 0.508864 0.531203 0.070 Uiso 1 1 calc R U . . .
C34 C 1.118(4) 0.4742(16) 0.6187(12) 0.050(4) Uani 1 1 d . U . . .
H34 H 1.063281 0.520871 0.626786 0.060 Uiso 1 1 calc R U . . .
C35 C 0.270(2) 0.8574(12) 0.7635(9) 0.028(3) Uani 1 1 d . U . . .
H35 H 0.329085 0.842230 0.797051 0.034 Uiso 1 1 calc R U . . .
C36 C 0.356(2) 0.8542(12) 0.7093(9) 0.028(3) Uani 1 1 d . U . . .
H36 H 0.469159 0.838087 0.705342 0.033 Uiso 1 1 calc R U . . .
C37 C 0.268(3) 0.8759(13) 0.6610(9) 0.030(3) Uani 1 1 d . U . . .
C38 C 0.102(3) 0.9016(13) 0.6673(10) 0.033(3) Uani 1 1 d . U . . .
H38 H 0.041075 0.917762 0.634250 0.040 Uiso 1 1 calc R U . . .
C39 C 0.029(2) 0.9026(12) 0.7252(9) 0.028(3) Uani 1 1 d . U . . .
C40 C -0.145(2) 0.9321(11) 0.7372(9) 0.026(4) Uani 1 1 d . . . . .
C41 C -0.250(2) 0.9665(11) 0.6951(9) 0.023(4) Uani 1 1 d . . . . .
H41 H -0.212033 0.973745 0.654049 0.027 Uiso 1 1 calc R U . . .
C42 C -0.410(3) 0.9908(11) 0.7106(9) 0.030(5) Uani 1 1 d . . . . .
C43 C -0.466(2) 0.9781(11) 0.7713(9) 0.027(4) Uani 1 1 d . . . . .
H43 H -0.577306 0.990982 0.783530 0.032 Uiso 1 1 calc R U . . .
C44 C -0.359(3) 0.9471(12) 0.8126(10) 0.032(5) Uani 1 1 d . . . . .
H44 H -0.396930 0.939370 0.853617 0.038 Uiso 1 1 calc R U . . .
C45 C 0.354(4) 0.875(2) 0.6012(11) 0.057(5) Uani 1 1 d . U . . .
C46 C -0.527(3) 1.0338(13) 0.6625(12) 0.040(6) Uani 1 1 d . . . . .
C47 C 0.164(3) 0.8355(13) 0.9046(9) 0.030(3) Uani 1 1 d . U . . .
C48 C 0.271(3) 0.8787(14) 0.9195(10) 0.035(3) Uani 1 1 d . U . . .
H48 H 0.253307 0.934282 0.906539 0.041 Uiso 1 1 calc R U . . .
C49 C 0.398(3) 0.8369(15) 0.9526(10) 0.042(4) Uani 1 1 d . U . . .
H49 H 0.461896 0.864796 0.964359 0.050 Uiso 1 1 calc R U . . .
C50 C 0.434(3) 0.7574(15) 0.9687(11) 0.045(4) Uani 1 1 d . U . . .
H50 H 0.525782 0.730701 0.989195 0.054 Uiso 1 1 calc R U . . .
C51 C 0.335(3) 0.7151(15) 0.9549(10) 0.043(4) Uani 1 1 d . U . . .
H51 H 0.356751 0.659537 0.967826 0.052 Uiso 1 1 calc R U . . .
C52 C 0.206(3) 0.7543(13) 0.9223(9) 0.035(4) Uani 1 1 d . U . . .
C53 C 0.089(3) 0.7169(13) 0.9065(10) 0.036(4) Uani 1 1 d . U . . .
C54 C 0.101(3) 0.6353(14) 0.9195(11) 0.044(4) Uani 1 1 d . U . . .
H54 H 0.183750 0.600026 0.941406 0.052 Uiso 1 1 calc R U . . .
C55 C -0.008(3) 0.6089(14) 0.8998(11) 0.044(4) Uani 1 1 d . U . . .
H55 H 0.000832 0.554307 0.906800 0.053 Uiso 1 1 calc R U . . .
C56 C -0.132(3) 0.6593(13) 0.8699(10) 0.038(4) Uani 1 1 d . U . . .
H56 H -0.212673 0.640526 0.858002 0.045 Uiso 1 1 calc R U . . .
C57 C -0.134(3) 0.7382(12) 0.8581(9) 0.033(3) Uani 1 1 d . U . . .
H57 H -0.216814 0.773936 0.836683 0.039 Uiso 1 1 calc R U . . .
C58 C -0.150(2) 0.8934(13) 0.9353(9) 0.031(3) Uani 1 1 d . U . . .
C59 C -0.217(3) 0.8374(14) 0.9798(10) 0.035(4) Uani 1 1 d . U . . .
H59 H -0.208033 0.786687 0.976286 0.042 Uiso 1 1 calc R U . . .
C60 C -0.299(3) 0.8548(15) 1.0319(11) 0.042(4) Uani 1 1 d . U . . .
H60 H -0.349851 0.816678 1.063235 0.051 Uiso 1 1 calc R U . . .
C61 C -0.305(3) 0.9288(15) 1.0359(11) 0.041(4) Uani 1 1 d . U . . .
H61 H -0.358711 0.940244 1.071096 0.050 Uiso 1 1 calc R U . . .
C62 C -0.238(3) 0.9856(15) 0.9925(10) 0.038(4) Uani 1 1 d . U . . .
H62 H -0.249819 1.036494 0.995997 0.046 Uiso 1 1 calc R U . . .
C63 C -0.150(3) 0.9674(14) 0.9412(10) 0.033(3) Uani 1 1 d . U . . .
C64 C -0.077(3) 1.0239(13) 0.8942(11) 0.035(5) Uani 1 1 d . . . . .
C65 C -0.052(3) 1.0972(14) 0.8938(13) 0.047(7) Uani 1 1 d . . . . .
H65 H -0.096193 1.116063 0.926727 0.056 Uiso 1 1 calc R U . . .
C66 C 0.039(3) 1.1423(14) 0.8456(14) 0.047(7) Uani 1 1 d . . . . .
H66 H 0.055500 1.191983 0.845163 0.056 Uiso 1 1 calc R U . . .
C67 C 0.103(3) 1.1138(15) 0.7986(14) 0.053(7) Uani 1 1 d . . . . .
H67 H 0.160651 1.144975 0.764689 0.063 Uiso 1 1 calc R U . . .
C68 C 0.084(2) 1.0411(14) 0.8001(11) 0.037(5) Uani 1 1 d . . . . .
H68 H 0.132174 1.021788 0.767751 0.044 Uiso 1 1 calc R U . . .
N1 N 1.072(2) 0.5372(10) 0.7296(7) 0.025(3) Uani 1 1 d . U . . .
N2 N 1.384(2) 0.4933(10) 0.7024(8) 0.031(3) Uani 1 1 d . U . . .
N3 N 1.215(2) 0.4136(11) 0.8310(9) 0.039(5) Uani 1 1 d . . . . .
N4 N 1.190(3) 0.4162(13) 0.6617(10) 0.052(4) Uani 1 1 d . U . . .
N5 N 0.111(2) 0.8802(10) 0.7724(7) 0.026(3) Uani 1 1 d . U . . .
N6 N -0.1961(19) 0.9263(9) 0.7970(7) 0.024(4) Uani 1 1 d . . . . .
N7 N -0.026(2) 0.7676(10) 0.8748(8) 0.032(3) Uani 1 1 d . U . . .
N8 N -0.0015(19) 0.9963(9) 0.8466(7) 0.024(3) Uani 1 1 d . . . . .
O1 O 0.8499(18) 0.8166(8) 0.6302(7) 0.035(3) Uani 1 1 d . U . . .
O2 O 0.7304(19) 0.7921(9) 0.7223(7) 0.038(3) Uani 1 1 d . U . . .
O3 O 1.664(2) 0.7215(8) 0.5968(7) 0.036(3) Uani 1 1 d . U . . .
O4 O 1.851(2) 0.6202(9) 0.5837(7) 0.040(4) Uani 1 1 d . U . . .
O5 O 0.496(2) 0.8736(12) 0.5939(7) 0.050(4) Uani 1 1 d . U . . .
O6 O 0.271(3) 0.878(2) 0.5637(11) 0.105(7) Uani 1 1 d . U . . .
O7 O -0.670(2) 1.0441(12) 0.6777(9) 0.064(6) Uani 1 1 d . . . . .
O8 O -0.454(2) 1.0571(10) 0.6088(7) 0.047(5) Uani 1 1 d . . . . .
O1W O 0.941(2) 0.7474(10) 0.5132(9) 0.059(5) Uani 1 1 d . U . . .
O3W O 0.698(3) 0.9781(10) 0.5342(9) 0.063(6) Uani 1 1 d . . . . .
O2W O 0.566(2) 0.8245(10) 0.4848(7) 0.042(4) Uani 1 1 d . . . . .
O4W O 1.011(2) 0.8910(12) 0.5174(8) 0.059(5) Uani 1 1 d . . . . .
O5W O 0.814(2) 0.9084(13) 0.4323(10) 0.069(6) 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
Dy1 O1 2.277(15) . ?
Dy1 O1W 2.335(15) . ?
Dy1 O5 2.356(18) . ?
Dy1 O3 2.373(15) 1_455 ?
Dy1 O3W 2.379(17) . ?
Dy1 O2W 2.381(15) . ?
Dy1 O4W 2.49(2) . ?
Dy1 O5W 2.51(2) . ?
Ir1 C13 2.01(2) . ?
Ir1 C24 2.02(2) . ?
Ir1 N3 2.03(2) . ?
Ir1 N4 2.04(2) . ?
Ir1 N1 2.129(16) . ?
Ir1 N2 2.159(18) . ?
Ir2 C47 1.96(2) . ?
Ir2 N7 2.038(18) . ?
Ir2 N8 2.041(16) . ?
Ir2 C58 2.07(2) . ?
Ir2 N6 2.117(16) . ?
Ir2 N5 2.122(17) . ?
C1 C2 1.35(3) . ?
C1 N1 1.37(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.31(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.39(3) . ?
C3 C11 1.51(3) . ?
C4 C5 1.38(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.34(3) . ?
C5 C6 1.52(3) . ?
C6 C7 1.37(3) . ?
C6 N2 1.37(3) . ?
C7 C8 1.38(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.38(3) . ?
C8 C12 1.55(3) . ?
C9 C10 1.36(3) . ?
C9 H9 0.9500 . ?
C10 N2 1.31(3) . ?
C10 H10 0.9500 . ?
C11 O2 1.23(3) . ?
C11 O1 1.25(3) . ?
C12 O4 1.25(3) . ?
C12 O3 1.27(3) . ?
C13 C14 1.39(3) . ?
C13 C18 1.41(3) . ?
C14 C15 1.41(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.36(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.39(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.39(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.39(3) . ?
C19 N3 1.39(3) . ?
C19 C20 1.40(3) . ?
C20 C21 1.35(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.41(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.38(4) . ?
C22 H22 0.9500 . ?
C23 N3 1.33(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.37(3) . ?
C24 C29 1.40(4) . ?
C25 C26 1.39(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.32(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.50(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.41(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.45(4) . ?
C30 N4 1.38(4) . ?
C30 C31 1.40(4) . ?
C31 C32 1.34(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.32(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.40(4) . ?
C33 H33 0.9500 . ?
C34 N4 1.33(3) . ?
C34 H34 0.9500 . ?
C35 N5 1.34(3) . ?
C35 C36 1.38(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.39(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.39(3) . ?
C37 C45 1.49(3) . ?
C38 C39 1.42(3) . ?
C38 H38 0.9500 . ?
C39 N5 1.33(3) . ?
C39 C40 1.48(3) . ?
C40 C41 1.37(3) . ?
C40 N6 1.39(3) . ?
C41 C42 1.37(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.40(3) . ?
C42 C46 1.55(3) . ?
C43 C44 1.36(3) . ?
C43 H43 0.9500 . ?
C44 N6 1.38(3) . ?
C44 H44 0.9500 . ?
C45 O5 1.20(3) . ?
C45 O6 1.22(3) . ?
C46 O7 1.21(3) . ?
C46 O8 1.30(3) . ?
C47 C52 1.39(3) . ?
C47 C48 1.48(3) . ?
C48 C49 1.39(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.36(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.40(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.39(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.49(3) . ?
C53 N7 1.34(3) . ?
C53 C54 1.41(3) . ?
C54 C55 1.35(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.38(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.38(3) . ?
C56 H56 0.9500 . ?
C57 N7 1.34(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.35(3) . ?
C58 C63 1.41(3) . ?
C59 C60 1.42(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.39(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.35(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.42(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.41(3) . ?
C64 N8 1.40(3) . ?
C64 C65 1.41(3) . ?
C65 C66 1.39(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.37(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.37(4) . ?
C67 H67 0.9500 . ?
C68 N8 1.34(3) . ?
C68 H68 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O1W 93.0(7) . . ?
O1 Dy1 O5 85.9(6) . . ?
O1W Dy1 O5 147.6(7) . . ?
O1 Dy1 O3 79.0(5) . 1_455 ?
O1W Dy1 O3 74.1(6) . 1_455 ?
O5 Dy1 O3 73.9(6) . 1_455 ?
O1 Dy1 O3W 88.9(7) . . ?
O1W Dy1 O3W 142.0(7) . . ?
O5 Dy1 O3W 70.4(6) . . ?
O3 Dy1 O3W 143.0(6) 1_455 . ?
O1 Dy1 O2W 151.0(6) . . ?
O1W Dy1 O2W 89.1(7) . . ?
O5 Dy1 O2W 77.2(6) . . ?
O3 Dy1 O2W 73.8(5) 1_455 . ?
O3W Dy1 O2W 106.9(7) . . ?
O1 Dy1 O4W 73.1(6) . . ?
O1W Dy1 O4W 72.7(7) . . ?
O5 Dy1 O4W 136.6(6) . . ?
O3 Dy1 O4W 134.8(6) 1_455 . ?
O3W Dy1 O4W 71.6(7) . . ?
O2W Dy1 O4W 134.5(6) . . ?
O1 Dy1 O5W 139.9(6) . . ?
O1W Dy1 O5W 77.7(7) . . ?
O5 Dy1 O5W 122.2(7) . . ?
O3 Dy1 O5W 132.8(6) 1_455 . ?
O3W Dy1 O5W 76.8(7) . . ?
O2W Dy1 O5W 68.6(6) . . ?
O4W Dy1 O5W 66.9(6) . . ?
C13 Ir1 C24 87.8(8) . . ?
C13 Ir1 N3 79.9(8) . . ?
C24 Ir1 N3 94.2(9) . . ?
C13 Ir1 N4 96.9(9) . . ?
C24 Ir1 N4 80.5(10) . . ?
N3 Ir1 N4 173.9(8) . . ?
C13 Ir1 N1 96.1(7) . . ?
C24 Ir1 N1 174.5(9) . . ?
N3 Ir1 N1 90.3(7) . . ?
N4 Ir1 N1 95.1(8) . . ?
C13 Ir1 N2 172.4(7) . . ?
C24 Ir1 N2 99.7(8) . . ?
N3 Ir1 N2 98.1(7) . . ?
N4 Ir1 N2 85.8(8) . . ?
N1 Ir1 N2 76.5(7) . . ?
C47 Ir2 N7 79.4(8) . . ?
C47 Ir2 N8 95.9(8) . . ?
N7 Ir2 N8 174.1(7) . . ?
C47 Ir2 C58 85.7(8) . . ?
N7 Ir2 C58 95.3(8) . . ?
N8 Ir2 C58 80.8(8) . . ?
C47 Ir2 N6 172.6(7) . . ?
N7 Ir2 N6 96.6(7) . . ?
N8 Ir2 N6 88.4(6) . . ?
C58 Ir2 N6 100.9(7) . . ?
C47 Ir2 N5 97.5(7) . . ?
N7 Ir2 N5 87.6(7) . . ?
N8 Ir2 N5 96.6(6) . . ?
C58 Ir2 N5 176.1(7) . . ?
N6 Ir2 N5 76.0(6) . . ?
C2 C1 N1 118(2) . . ?
C2 C1 H1 121.2 . . ?
N1 C1 H1 121.2 . . ?
C3 C2 C1 126(2) . . ?
C3 C2 H2 116.9 . . ?
C1 C2 H2 116.9 . . ?
C2 C3 C4 117(2) . . ?
C2 C3 C11 122(2) . . ?
C4 C3 C11 121(2) . . ?
C5 C4 C3 119(2) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 122(2) . . ?
N1 C5 C6 115.7(18) . . ?
C4 C5 C6 122(2) . . ?
C7 C6 N2 121(2) . . ?
C7 C6 C5 125.1(19) . . ?
N2 C6 C5 114.0(19) . . ?
C6 C7 C8 120(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 118(2) . . ?
C7 C8 C12 120.8(19) . . ?
C9 C8 C12 121(2) . . ?
C10 C9 C8 119(2) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N2 C10 C9 123(2) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
O2 C11 O1 125(2) . . ?
O2 C11 C3 117(2) . . ?
O1 C11 C3 118(2) . . ?
O4 C12 O3 127(2) . . ?
O4 C12 C8 118.6(18) . . ?
O3 C12 C8 114(2) . . ?
C14 C13 C18 121(2) . . ?
C14 C13 Ir1 125.6(18) . . ?
C18 C13 Ir1 113.6(16) . . ?
C13 C14 C15 121(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 117(3) . . ?
C16 C15 H15 121.7 . . ?
C14 C15 H15 121.7 . . ?
C15 C16 C17 124(3) . . ?
C15 C16 H16 118.0 . . ?
C17 C16 H16 118.0 . . ?
C18 C17 C16 119(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 124(2) . . ?
C17 C18 C13 118(2) . . ?
C19 C18 C13 117(2) . . ?
N3 C19 C18 114(2) . . ?
N3 C19 C20 119(2) . . ?
C18 C19 C20 128(3) . . ?
C21 C20 C19 121(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 119(3) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 118(3) . . ?
C23 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
N3 C23 C22 123(3) . . ?
N3 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C25 C24 C29 118(2) . . ?
C25 C24 Ir1 129(2) . . ?
C29 C24 Ir1 113.5(17) . . ?
C24 C25 C26 126(3) . . ?
C24 C25 H25 116.9 . . ?
C26 C25 H25 116.9 . . ?
C27 C26 C25 116(3) . . ?
C27 C26 H26 122.0 . . ?
C25 C26 H26 122.0 . . ?
C26 C27 C28 123(2) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C29 C28 C27 117(3) . . ?
C29 C28 H28 121.7 . . ?
C27 C28 H28 121.7 . . ?
C24 C29 C28 120(2) . . ?
C24 C29 C30 117(2) . . ?
C28 C29 C30 123(3) . . ?
N4 C30 C31 119(3) . . ?
N4 C30 C29 113(2) . . ?
C31 C30 C29 128(3) . . ?
C32 C31 C30 119(3) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 C31 122(3) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 119(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
N4 C34 C33 121(3) . . ?
N4 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
N5 C35 C36 125.2(19) . . ?
N5 C35 H35 117.4 . . ?
C36 C35 H35 117.4 . . ?
C35 C36 C37 116.5(19) . . ?
C35 C36 H36 121.8 . . ?
C37 C36 H36 121.8 . . ?
C36 C37 C38 121(2) . . ?
C36 C37 C45 119(2) . . ?
C38 C37 C45 120(2) . . ?
C37 C38 C39 117.1(19) . . ?
C37 C38 H38 121.5 . . ?
C39 C38 H38 121.5 . . ?
N5 C39 C38 123.0(19) . . ?
N5 C39 C40 114.7(19) . . ?
C38 C39 C40 122.3(18) . . ?
C41 C40 N6 119.9(19) . . ?
C41 C40 C39 126(2) . . ?
N6 C40 C39 114.2(16) . . ?
C40 C41 C42 121.7(19) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C41 C42 C43 118.6(18) . . ?
C41 C42 C46 121(2) . . ?
C43 C42 C46 120(2) . . ?
C44 C43 C42 119(2) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C43 C44 N6 123(2) . . ?
C43 C44 H44 118.7 . . ?
N6 C44 H44 118.7 . . ?
O5 C45 O6 126(3) . . ?
O5 C45 C37 118(2) . . ?
O6 C45 C37 116(3) . . ?
O7 C46 O8 127(2) . . ?
O7 C46 C42 119(2) . . ?
O8 C46 C42 113(2) . . ?
C52 C47 C48 116.1(19) . . ?
C52 C47 Ir2 118.1(16) . . ?
C48 C47 Ir2 125.6(16) . . ?
C49 C48 C47 119(2) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C50 C49 C48 122(2) . . ?
C50 C49 H49 118.9 . . ?
C48 C49 H49 118.9 . . ?
C49 C50 C51 120(2) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C52 C51 C50 120(2) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C47 122(2) . . ?
C51 C52 C53 126(2) . . ?
C47 C52 C53 111.6(19) . . ?
N7 C53 C54 122(2) . . ?
N7 C53 C52 114.3(19) . . ?
C54 C53 C52 124(2) . . ?
C55 C54 C53 118(2) . . ?
C55 C54 H54 121.0 . . ?
C53 C54 H54 121.0 . . ?
C54 C55 C56 122(2) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 H55 119.1 . . ?
C55 C56 C57 117(2) . . ?
C55 C56 H56 121.7 . . ?
C57 C56 H56 121.7 . . ?
N7 C57 C56 124(2) . . ?
N7 C57 H57 117.9 . . ?
C56 C57 H57 117.9 . . ?
C59 C58 C63 121(2) . . ?
C59 C58 Ir2 127.8(17) . . ?
C63 C58 Ir2 110.5(16) . . ?
C58 C59 C60 120(2) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C61 C60 C59 118(2) . . ?
C61 C60 H60 120.9 . . ?
C59 C60 H60 120.9 . . ?
C62 C61 C60 123(2) . . ?
C62 C61 H61 118.3 . . ?
C60 C61 H61 118.3 . . ?
C61 C62 C63 118(2) . . ?
C61 C62 H62 120.8 . . ?
C63 C62 H62 120.8 . . ?
C64 C63 C58 120(2) . . ?
C64 C63 C62 121(2) . . ?
C58 C63 C62 118(2) . . ?
N8 C64 C65 118(2) . . ?
N8 C64 C63 113.1(19) . . ?
C65 C64 C63 128(2) . . ?
C66 C65 C64 120(3) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C67 C66 C65 119(2) . . ?
C67 C66 H66 120.6 . . ?
C65 C66 H66 120.6 . . ?
C68 C67 C66 121(3) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
N8 C68 C67 121(3) . . ?
N8 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
C5 N1 C1 118.7(18) . . ?
C5 N1 Ir1 117.3(14) . . ?
C1 N1 Ir1 123.9(14) . . ?
C10 N2 C6 118(2) . . ?
C10 N2 Ir1 125.4(15) . . ?
C6 N2 Ir1 116.1(15) . . ?
C23 N3 C19 119(2) . . ?
C23 N3 Ir1 125.1(16) . . ?
C19 N3 Ir1 115.5(16) . . ?
C34 N4 C30 119(2) . . ?
C34 N4 Ir1 124.7(18) . . ?
C30 N4 Ir1 115.9(18) . . ?
C39 N5 C35 117.4(18) . . ?
C39 N5 Ir2 118.5(14) . . ?
C35 N5 Ir2 124.0(13) . . ?
C44 N6 C40 117.7(17) . . ?
C44 N6 Ir2 125.9(13) . . ?
C40 N6 Ir2 116.4(12) . . ?
C57 N7 C53 117.7(19) . . ?
C57 N7 Ir2 126.1(15) . . ?
C53 N7 Ir2 116.2(15) . . ?
C68 N8 C64 120.6(19) . . ?
C68 N8 Ir2 123.7(15) . . ?
C64 N8 Ir2 115.5(14) . . ?
C11 O1 Dy1 136.6(14) . . ?
C12 O3 Dy1 137.2(16) . 1_655 ?
C45 O5 Dy1 149.4(17) . . ?

_refine_diff_density_max         5.164
_refine_diff_density_min         -7.241
_refine_diff_density_rms         0.300




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1956648'
loop_
_audit_author_name
_audit_author_address
'Kun Fan'
; School of Chemistry and Chemical Engineering , Nanjing University     
China
;
_audit_update_record             
;
2019-11-11 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C68 H52 Ir2 N8 O12 Yb), 2(N0.50 O1.50), 2(N0.50 O1.50), 4(C H4 O), 2(H O0.50)'
_chemical_formula_sum            'C140 H122 Ir4 N18 O35 Yb2'
_chemical_formula_weight         3731.43

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'
Yb Yb -0.3850 5.5486 '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'

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

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

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

_cell_length_a                   8.5775(16)
_cell_length_b                   18.360(3)
_cell_length_c                   23.823(4)
_cell_angle_alpha                70.887(5)
_cell_angle_beta                 81.179(6)
_cell_angle_gamma                77.676(5)
_cell_volume                     3449.0(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.278
_cell_measurement_theta_max      26.423

_exptl_crystal_description       'rectangular block'
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.270
_shelx_estimated_absorpt_T_min   0.352
_shelx_estimated_absorpt_T_max   0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_T_max  0.621
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27966
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         26.437
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             14034
_reflns_number_gt                11742
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0482P)²+37.5590P] 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         14034
_refine_ls_number_parameters     970
_refine_ls_number_restraints     420
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1244
_refine_ls_wR_factor_gt          0.1178
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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
Yb1 Yb 0.71913(4) 0.84234(2) 0.55577(2) 0.02478(10) Uani 1 1 d . . . . .
Ir1 Ir 1.17980(4) 0.42385(2) 0.74815(2) 0.02292(9) Uani 1 1 d . . . . .
Ir2 Ir -0.01476(3) 0.88685(2) 0.85623(2) 0.01915(8) Uani 1 1 d . . . . .
C1 C 0.8943(10) 0.5567(5) 0.7508(3) 0.0274(18) Uani 1 1 d . . . . .
H1 H 0.8391 0.5148 0.7725 0.033 Uiso 1 1 calc R U . . .
C2 C 0.8104(9) 0.6320(5) 0.7398(3) 0.0239(16) Uani 1 1 d . . . . .
H2 H 0.7014 0.6416 0.7548 0.029 Uiso 1 1 calc R U . . .
C3 C 0.8884(10) 0.6938(5) 0.7062(3) 0.0243(17) Uani 1 1 d . . . . .
C4 C 1.0487(9) 0.6768(4) 0.6866(3) 0.0228(16) Uani 1 1 d . . . . .
H4 H 1.1044 0.7177 0.6631 0.027 Uiso 1 1 calc R U . . .
C5 C 1.1279(9) 0.5991(5) 0.7015(3) 0.0230(16) Uani 1 1 d . . . . .
C6 C 1.2998(9) 0.5750(5) 0.6872(3) 0.0221(16) Uani 1 1 d . . . . .
C7 C 1.4028(10) 0.6272(4) 0.6555(3) 0.0249(17) Uani 1 1 d . . . . .
H7 H 1.3631 0.6819 0.6423 0.030 Uiso 1 1 calc R U . . .
C8 C 1.5632(10) 0.5986(5) 0.6436(4) 0.0272(18) Uani 1 1 d . . . . .
C9 C 1.6171(10) 0.5185(5) 0.6653(4) 0.037(2) Uani 1 1 d . . . . .
H9 H 1.7271 0.4973 0.6589 0.044 Uiso 1 1 calc R U . . .
C10 C 1.5116(11) 0.4708(5) 0.6956(4) 0.037(2) Uani 1 1 d . . . . .
H10 H 1.5490 0.4159 0.7091 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7950(10) 0.7764(5) 0.6934(4) 0.0266(17) Uani 1 1 d . . . . .
C12 C 1.6769(9) 0.6529(5) 0.6082(4) 0.0252(17) Uani 1 1 d . . . . .
C13 C 0.9952(10) 0.3687(5) 0.7867(4) 0.0278(18) Uani 1 1 d . . . . .
C14 C 0.8932(11) 0.3438(5) 0.7593(4) 0.033(2) Uani 1 1 d . . . . .
H14 H 0.9125 0.3503 0.7178 0.040 Uiso 1 1 calc R U . . .
C15 C 0.7650(11) 0.3100(5) 0.7911(5) 0.040(2) Uani 1 1 d . . . . .
H15 H 0.6988 0.2926 0.7714 0.049 Uiso 1 1 calc R U . . .
C16 C 0.7314(12) 0.3010(6) 0.8518(5) 0.047(3) Uani 1 1 d . . . . .
H16 H 0.6404 0.2795 0.8731 0.056 Uiso 1 1 calc R U . . .
C17 C 0.8292(12) 0.3233(6) 0.8804(4) 0.043(2) Uani 1 1 d . . . . .
H17 H 0.8076 0.3164 0.9219 0.051 Uiso 1 1 calc R U . . .
C18 C 0.9644(10) 0.3569(5) 0.8483(4) 0.0279(18) Uani 1 1 d . . . . .
C19 C 1.0778(10) 0.3818(5) 0.8747(4) 0.0277(18) Uani 1 1 d . . . . .
C20 C 1.0783(12) 0.3714(6) 0.9349(4) 0.041(2) Uani 1 1 d . . . . .
H20 H 0.9973 0.3481 0.9626 0.050 Uiso 1 1 calc R U . . .
C21 C 1.1970(16) 0.3949(6) 0.9546(5) 0.055(3) Uani 1 1 d . . . . .
H21 H 1.1994 0.3878 0.9958 0.067 Uiso 1 1 calc R U . . .
C22 C 1.3115(14) 0.4289(6) 0.9132(5) 0.048(3) Uani 1 1 d . . . . .
H22 H 1.3949 0.4451 0.9257 0.057 Uiso 1 1 calc R U . . .
C23 C 1.3051(13) 0.4394(6) 0.8539(5) 0.042(2) Uani 1 1 d . . . . .
H23 H 1.3840 0.4638 0.8256 0.050 Uiso 1 1 calc R U . . .
C24 C 1.3171(10) 0.3184(5) 0.7552(4) 0.0301(17) Uani 1 1 d . U . . .
C25 C 1.3858(11) 0.2643(5) 0.8048(5) 0.039(2) Uani 1 1 d . U . . .
H25 H 1.3638 0.2748 0.8420 0.047 Uiso 1 1 calc R U . . .
C26 C 1.4862(12) 0.1948(6) 0.8017(5) 0.048(2) Uani 1 1 d . U . . .
H26 H 1.5298 0.1583 0.8366 0.058 Uiso 1 1 calc R U . . .
C27 C 1.5215(13) 0.1795(6) 0.7485(5) 0.049(2) Uani 1 1 d . U . . .
H27 H 1.5970 0.1344 0.7457 0.059 Uiso 1 1 calc R U . . .
C28 C 1.4485(13) 0.2289(6) 0.6990(5) 0.048(2) Uani 1 1 d . U . . .
H28 H 1.4689 0.2164 0.6625 0.058 Uiso 1 1 calc R U . . .
C29 C 1.3447(12) 0.2972(5) 0.7023(5) 0.0393(19) Uani 1 1 d . U . . .
C30 C 1.2598(14) 0.3524(7) 0.6528(5) 0.053(2) Uani 1 1 d . U . . .
C31 C 1.2574(18) 0.3430(8) 0.5977(6) 0.075(3) Uani 1 1 d . U . . .
H31 H 1.3150 0.2969 0.5893 0.090 Uiso 1 1 calc R U . . .
C32 C 1.172(2) 0.4001(9) 0.5554(6) 0.090(3) Uani 1 1 d . U . . .
H32 H 1.1738 0.3950 0.5169 0.107 Uiso 1 1 calc R U . . .
C33 C 1.0823(19) 0.4658(9) 0.5689(6) 0.081(3) Uani 1 1 d . U . . .
H33 H 1.0204 0.5054 0.5401 0.097 Uiso 1 1 calc R U . . .
C34 C 1.0844(15) 0.4726(7) 0.6239(5) 0.058(3) Uani 1 1 d . U . . .
H34 H 1.0240 0.5177 0.6330 0.069 Uiso 1 1 calc R U . . .
C35 C 0.2627(10) 0.8658(5) 0.7601(4) 0.0283(18) Uani 1 1 d . . . . .
H35 H 0.3272 0.8471 0.7927 0.034 Uiso 1 1 calc R U . . .
C36 C 0.3352(9) 0.8678(4) 0.7044(3) 0.0232(16) Uani 1 1 d . . . . .
H36 H 0.4477 0.8514 0.6986 0.028 Uiso 1 1 calc R U . . .
C37 C 0.2437(9) 0.8935(4) 0.6568(4) 0.0221(16) Uani 1 1 d . . . . .
C38 C 0.0799(9) 0.9182(4) 0.6669(3) 0.0196(15) Uani 1 1 d . . . . .
H38 H 0.0138 0.9366 0.6348 0.023 Uiso 1 1 calc R U . . .
C39 C 0.0137(9) 0.9156(4) 0.7245(3) 0.0194(15) Uani 1 1 d . . . . .
C40 C -0.1585(9) 0.9418(4) 0.7392(3) 0.0182(15) Uani 1 1 d . . . . .
C41 C -0.2685(9) 0.9758(4) 0.6977(3) 0.0188(15) Uani 1 1 d . . . . .
H41 H -0.2351 0.9849 0.6564 0.023 Uiso 1 1 calc R U . . .
C42 C -0.4274(9) 0.9966(4) 0.7161(3) 0.0193(15) Uani 1 1 d . . . . .
C43 C -0.4713(9) 0.9824(5) 0.7770(4) 0.0254(17) Uani 1 1 d . . . . .
H43 H -0.5800 0.9958 0.7911 0.030 Uiso 1 1 calc R U . . .
C44 C -0.3573(9) 0.9493(5) 0.8162(3) 0.0249(17) Uani 1 1 d . . . . .
H44 H -0.3888 0.9400 0.8576 0.030 Uiso 1 1 calc R U . . .
C45 C 0.3182(10) 0.8991(4) 0.5947(4) 0.0254(17) Uani 1 1 d . . . . .
C46 C -0.5518(9) 1.0386(4) 0.6714(3) 0.0208(16) Uani 1 1 d . . . . .
C47 C 0.1754(9) 0.8402(5) 0.9032(3) 0.0226(16) Uani 1 1 d . . . . .
C48 C 0.2757(10) 0.8793(5) 0.9190(3) 0.0289(18) Uani 1 1 d . . . . .
H48 H 0.2553 0.9349 0.9072 0.035 Uiso 1 1 calc R U . . .
C49 C 0.4050(10) 0.8385(6) 0.9518(4) 0.034(2) Uani 1 1 d . . . . .
H49 H 0.4690 0.8663 0.9637 0.041 Uiso 1 1 calc R U . . .
C50 C 0.4414(11) 0.7577(6) 0.9674(4) 0.042(2) Uani 1 1 d . . . . .
H50 H 0.5321 0.7301 0.9886 0.050 Uiso 1 1 calc R U . . .
C51 C 0.3437(12) 0.7170(6) 0.9516(4) 0.043(2) Uani 1 1 d . . . . .
H51 H 0.3665 0.6614 0.9628 0.052 Uiso 1 1 calc R U . . .
C52 C 0.2138(10) 0.7576(5) 0.9198(3) 0.0279(18) Uani 1 1 d . . . . .
C53 C 0.1022(11) 0.7196(5) 0.9040(4) 0.0302(17) Uani 1 1 d . U . . .
C54 C 0.1122(13) 0.6401(6) 0.9156(4) 0.043(2) Uani 1 1 d . U . . .
H54 H 0.1984 0.6048 0.9360 0.052 Uiso 1 1 calc R U . . .
C55 C -0.0032(14) 0.6110(6) 0.8976(5) 0.047(2) Uani 1 1 d . U . . .
H55 H 0.0033 0.5563 0.9054 0.056 Uiso 1 1 calc R U . . .
C56 C -0.1259(13) 0.6637(5) 0.8684(4) 0.040(2) Uani 1 1 d . U . . .
H56 H -0.2083 0.6459 0.8567 0.048 Uiso 1 1 calc R U . . .
C57 C -0.1289(12) 0.7428(5) 0.8561(4) 0.0341(18) Uani 1 1 d . U . . .
H57 H -0.2129 0.7788 0.8348 0.041 Uiso 1 1 calc R U . . .
C58 C -0.1381(9) 0.8945(5) 0.9332(3) 0.0210(14) Uani 1 1 d . U . . .
C59 C -0.2045(10) 0.8351(5) 0.9790(4) 0.0300(17) Uani 1 1 d . U . . .
H59 H -0.1936 0.7847 0.9746 0.036 Uiso 1 1 calc R U . . .
C60 C -0.2860(11) 0.8498(6) 1.0307(4) 0.0392(19) Uani 1 1 d . U . . .
H60 H -0.3275 0.8089 1.0615 0.047 Uiso 1 1 calc R U . . .
C61 C -0.3065(12) 0.9235(6) 1.0371(4) 0.042(2) Uani 1 1 d . U . . .
H61 H -0.3651 0.9336 1.0718 0.050 Uiso 1 1 calc R U . . .
C62 C -0.2422(11) 0.9823(6) 0.9934(4) 0.0373(19) Uani 1 1 d . U . . .
H62 H -0.2565 1.0329 0.9980 0.045 Uiso 1 1 calc R U . . .
C63 C -0.1562(9) 0.9677(5) 0.9425(3) 0.0246(15) Uani 1 1 d . U . . .
C64 C -0.0763(9) 1.0253(5) 0.8963(4) 0.0250(17) Uani 1 1 d . . . . .
C65 C -0.0619(11) 1.0984(5) 0.8977(4) 0.035(2) Uani 1 1 d . . . . .
H65 H -0.1138 1.1164 0.9302 0.042 Uiso 1 1 calc R U . . .
C66 C 0.0271(11) 1.1455(5) 0.8525(4) 0.036(2) Uani 1 1 d . . . . .
H66 H 0.0406 1.1947 0.8542 0.044 Uiso 1 1 calc R U . . .
C67 C 0.0961(10) 1.1193(5) 0.8047(4) 0.033(2) Uani 1 1 d . . . . .
H67 H 0.1546 1.1511 0.7722 0.039 Uiso 1 1 calc R U . . .
C68 C 0.0788(9) 1.0463(5) 0.8047(3) 0.0239(17) Uani 1 1 d . . . . .
H68 H 0.1271 1.0285 0.7719 0.029 Uiso 1 1 calc R U . . .
N1 N 1.0487(7) 0.5394(4) 0.7328(3) 0.0197(13) Uani 1 1 d . . . . .
N2 N 1.3550(8) 0.4982(4) 0.7073(3) 0.0286(15) Uani 1 1 d . . . . .
N3 N 1.1901(9) 0.4162(4) 0.8346(3) 0.0308(16) Uani 1 1 d . . . . .
N4 N 1.1686(10) 0.4177(5) 0.6652(3) 0.0386(17) Uani 1 1 d . U . . .
N5 N 0.1061(8) 0.8890(4) 0.7707(3) 0.0203(13) Uani 1 1 d . . . . .
N6 N -0.2012(8) 0.9292(4) 0.7986(3) 0.0195(13) Uani 1 1 d . . . . .
N7 N -0.0191(8) 0.7709(4) 0.8728(3) 0.0246(13) Uani 1 1 d . U . . .
N8 N -0.0037(7) 0.9996(4) 0.8495(3) 0.0199(13) Uani 1 1 d . . . . .
O1 O 0.8161(7) 0.8211(3) 0.6407(3) 0.0330(14) Uani 1 1 d . . . . .
O2 O 0.7042(7) 0.7928(4) 0.7341(3) 0.0350(14) Uani 1 1 d . . . . .
O3 O 1.6295(6) 0.7255(3) 0.6003(3) 0.0274(13) Uani 1 1 d . . . . .
O4 O 1.8095(7) 0.6224(3) 0.5893(3) 0.0360(15) Uani 1 1 d . . . . .
O5 O 0.4651(7) 0.8758(4) 0.5891(3) 0.0373(15) Uani 1 1 d . . . . .
O6 O 0.2308(7) 0.9277(4) 0.5534(3) 0.0409(16) Uani 1 1 d . . . . .
O7 O -0.6876(6) 1.0622(4) 0.6920(3) 0.0328(14) Uani 1 1 d . . . . .
O8 O -0.5060(7) 1.0480(4) 0.6175(2) 0.0330(14) Uani 1 1 d . . . . .
O1W O 0.9232(7) 0.7503(4) 0.5339(3) 0.0371(15) Uani 1 1 d . . . . .
H1WA H 0.8893 0.7076 0.5411 0.056 Uiso 1 1 d R U . . .
H1WB H 0.9991 0.7429 0.5553 0.056 Uiso 1 1 d R U . . .
O3W O 0.6940(9) 0.9707(3) 0.5516(3) 0.0422(17) Uani 1 1 d . . . . .
H3WA H 0.5984 0.9872 0.5634 0.063 Uiso 1 1 d R U . . .
H3WB H 0.7160 0.9979 0.5159 0.063 Uiso 1 1 d R U . . .
O2W O 0.6208(16) 0.8408(6) 0.4738(4) 0.124(5) Uani 1 1 d . U . . .
H2WA H 0.5328 0.8237 0.4839 0.186 Uiso 1 1 d R U . . .
H2WB H 0.6875 0.8110 0.4572 0.186 Uiso 1 1 d R U . . .
O4W O 0.8686(12) 0.9073(6) 0.4716(4) 0.032(3) Uani 0.602(14) 1 d . U P A 1
H4WA H 0.8178 0.9182 0.4412 0.048 Uiso 0.602(14) 1 d R U P A 1
H4WB H 0.9579 0.8781 0.4673 0.048 Uiso 0.602(14) 1 d R U P A 1
O4W' O 0.971(2) 0.8924(11) 0.5198(8) 0.049(5) Uani 0.398(14) 1 d . U P A 2
H5WA H 1.0237 0.8702 0.4948 0.074 Uiso 0.398(14) 1 d R U P A 2
H5WB H 0.9507 0.9416 0.5031 0.074 Uiso 0.398(14) 1 d R U P A 2
O9 O 0.4542(16) 0.5912(5) 0.8045(5) 0.100(4) Uani 1 1 d D U . . .
H9A H 0.5002 0.5794 0.8358 0.149 Uiso 1 1 calc R U . . .
C69 C 0.3856(16) 0.6746(7) 0.7869(7) 0.073(4) Uani 1 1 d D U . . .
H69A H 0.2686 0.6812 0.7939 0.110 Uiso 1 1 calc R U . . .
H69B H 0.4163 0.6984 0.7445 0.110 Uiso 1 1 calc R U . . .
H69C H 0.4261 0.7002 0.8105 0.110 Uiso 1 1 calc R U . . .
O10 O 0.0571(15) 0.1201(8) 0.6300(5) 0.052(4) Uani 0.655(19) 1 d D U P B 1
H10C H 0.1010 0.0904 0.6612 0.079 Uiso 0.655(19) 1 d R U P B 1
C70 C -0.024(4) 0.1944(12) 0.6408(13) 0.091(7) Uani 0.655(19) 1 d D U P B 1
H70A H -0.1111 0.1842 0.6727 0.137 Uiso 0.655(19) 1 calc R U P B 1
H70B H -0.0683 0.2306 0.6042 0.137 Uiso 0.655(19) 1 calc R U P B 1
H70C H 0.0531 0.2176 0.6528 0.137 Uiso 0.655(19) 1 calc R U P B 1
O10' O 0.103(3) 0.170(2) 0.6235(11) 0.071(7) Uani 0.345(19) 1 d D U P B 2
H10E H 0.1032 0.2180 0.6065 0.106 Uiso 0.345(19) 1 d R U P B 2
C70' C -0.059(4) 0.157(3) 0.6517(19) 0.066(7) Uani 0.345(19) 1 d D U P B 2
H70D H -0.1239 0.1547 0.6221 0.099 Uiso 0.345(19) 1 calc R U P B 2
H70E H -0.1099 0.2003 0.6675 0.099 Uiso 0.345(19) 1 calc R U P B 2
H70F H -0.0507 0.1076 0.6844 0.099 Uiso 0.345(19) 1 calc R U P B 2
N9 N 0.6417(17) 0.5184(11) 0.9323(6) 0.067(4) Uani 0.5 1 d D U P C 1
O11 O 0.677(2) 0.5223(12) 0.8834(7) 0.091(5) Uani 0.5 1 d D U P C 1
O12 O 0.511(2) 0.5338(12) 0.9485(8) 0.097(5) Uani 0.5 1 d D U P C 1
O13 O 0.735(2) 0.4890(12) 0.9662(8) 0.097(5) Uani 0.5 1 d D U P C 1
N10 N 0.3151(16) 0.7054(8) 0.5135(10) 0.073(5) Uani 0.5 1 d D U P D 1
O14 O 0.2536(18) 0.7632(9) 0.5217(9) 0.078(4) Uani 0.5 1 d D U P D 1
O15 O 0.251(2) 0.6520(10) 0.5327(10) 0.096(5) Uani 0.5 1 d D U P D 1
O16 O 0.4506(17) 0.6952(10) 0.5001(9) 0.079(4) Uani 0.5 1 d D U P D 1
O6W O 0.509(5) 0.496(2) 0.5289(13) 0.168(13) Uani 0.5 1 d . U P E 1
H6WA H 0.5738 0.4815 0.5022 0.251 Uiso 0.5 1 d R U P E 1
H6WB H 0.5027 0.5451 0.5221 0.251 Uiso 0.5 1 d R U P E 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
Yb1 O1 2.189(6) . ?
Yb1 O5 2.230(6) . ?
Yb1 O2W 2.252(9) . ?
Yb1 O1W 2.286(6) . ?
Yb1 O3W 2.291(6) . ?
Yb1 O3 2.299(6) 1_455 ?
Yb1 O4W 2.320(9) . ?
Yb1 O4W' 2.454(17) . ?
Yb1 H1WA 2.6907 . ?
Yb1 H1WB 2.6894 . ?
Yb1 H3WA 2.6951 . ?
Yb1 H3WB 2.6947 . ?
Yb1 H2WA 2.6572 . ?
Yb1 H2WB 2.6581 . ?
Yb1 H4WA 2.7231 . ?
Yb1 H4WB 2.7219 . ?
Ir1 C13 2.001(8) . ?
Ir1 C24 2.009(8) . ?
Ir1 N3 2.032(7) . ?
Ir1 N4 2.033(7) . ?
Ir1 N1 2.121(6) . ?
Ir1 N2 2.151(7) . ?
Ir2 C47 1.996(8) . ?
Ir2 C58 2.003(7) . ?
Ir2 N7 2.042(7) . ?
Ir2 N8 2.045(6) . ?
Ir2 N6 2.119(6) . ?
Ir2 N5 2.133(6) . ?
C1 N1 1.332(10) . ?
C1 C2 1.375(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.394(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(11) . ?
C3 C11 1.512(11) . ?
C4 C5 1.397(11) . ?
C4 H4 0.9500 . ?
C5 N1 1.359(10) . ?
C5 C6 1.468(10) . ?
C6 N2 1.335(10) . ?
C6 C7 1.397(11) . ?
C7 C8 1.385(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(12) . ?
C8 C12 1.506(11) . ?
C9 C10 1.353(12) . ?
C9 H9 0.9500 . ?
C10 N2 1.350(11) . ?
C10 H10 0.9500 . ?
C11 O2 1.224(10) . ?
C11 O1 1.266(10) . ?
C12 O4 1.243(10) . ?
C12 O3 1.267(10) . ?
C13 C14 1.394(12) . ?
C13 C18 1.403(12) . ?
C14 C15 1.377(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.355(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.427(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.455(12) . ?
C19 N3 1.349(11) . ?
C19 C20 1.384(13) . ?
C20 C21 1.383(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.371(14) . ?
C22 H22 0.9500 . ?
C23 N3 1.347(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(13) . ?
C24 C29 1.411(13) . ?
C25 C26 1.396(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.362(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.455(15) . ?
C30 N4 1.378(12) . ?
C30 C31 1.382(16) . ?
C31 C32 1.362(18) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.359(15) . ?
C33 H33 0.9500 . ?
C34 N4 1.328(13) . ?
C34 H34 0.9500 . ?
C35 N5 1.331(10) . ?
C35 C36 1.370(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(10) . ?
C37 C45 1.500(11) . ?
C38 C39 1.392(10) . ?
C38 H38 0.9500 . ?
C39 N5 1.352(9) . ?
C39 C40 1.478(10) . ?
C40 N6 1.360(9) . ?
C40 C41 1.375(10) . ?
C41 C42 1.378(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.395(10) . ?
C42 C46 1.525(10) . ?
C43 C44 1.361(11) . ?
C43 H43 0.9500 . ?
C44 N6 1.351(10) . ?
C44 H44 0.9500 . ?
C45 O6 1.234(10) . ?
C45 O5 1.243(10) . ?
C46 O7 1.239(9) . ?
C46 O8 1.250(9) . ?
C47 C48 1.393(12) . ?
C47 C52 1.412(12) . ?
C48 C49 1.389(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.384(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.396(15) . ?
C50 H50 0.9500 . ?
C51 C52 1.381(12) . ?
C51 H51 0.9500 . ?
C52 C53 1.454(13) . ?
C53 N7 1.373(10) . ?
C53 C54 1.379(13) . ?
C54 C55 1.398(15) . ?
C54 H54 0.9500 . ?
C55 C56 1.370(14) . ?
C55 H55 0.9500 . ?
C56 C57 1.381(13) . ?
C56 H56 0.9500 . ?
C57 N7 1.328(11) . ?
C57 H57 0.9500 . ?
C58 C63 1.406(11) . ?
C58 C59 1.414(11) . ?
C59 C60 1.395(12) . ?
C59 H59 0.9500 . ?
C60 C61 1.383(15) . ?
C60 H60 0.9500 . ?
C61 C62 1.377(14) . ?
C61 H61 0.9500 . ?
C62 C63 1.393(12) . ?
C62 H62 0.9500 . ?
C63 C64 1.454(12) . ?
C64 N8 1.365(10) . ?
C64 C65 1.385(12) . ?
C65 C66 1.383(13) . ?
C65 H65 0.9500 . ?
C66 C67 1.382(13) . ?
C66 H66 0.9500 . ?
C67 C68 1.378(12) . ?
C67 H67 0.9500 . ?
C68 N8 1.343(10) . ?
C68 H68 0.9500 . ?
O3 Yb1 2.299(6) 1_655 ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8500 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8499 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8500 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8499 . ?
O4W' H5WA 0.8499 . ?
O4W' H5WB 0.8500 . ?
O9 C69 1.463(13) . ?
O9 H9A 0.8400 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
O10 C70 1.478(14) . ?
O10 H10C 0.8501 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O10' C70' 1.475(15) . ?
O10' H10E 0.8499 . ?
C70' H70D 0.9800 . ?
C70' H70E 0.9800 . ?
C70' H70F 0.9800 . ?
N9 O12 1.134(10) . ?
N9 O11 1.140(10) . ?
N9 O13 1.144(10) . ?
N10 O14 1.144(10) . ?
N10 O16 1.149(10) . ?
N10 O15 1.151(11) . ?
O6W O6W 1.37(5) 2_666 ?
O6W H6WA 0.8499 . ?
O6W H6WB 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
O1 Yb1 O5 95.0(2) . . ?
O1 Yb1 O2W 169.7(3) . . ?
O5 Yb1 O2W 86.3(4) . . ?
O1 Yb1 O1W 89.6(2) . . ?
O5 Yb1 O1W 149.8(2) . . ?
O2W Yb1 O1W 84.3(3) . . ?
O1 Yb1 O3W 82.8(2) . . ?
O5 Yb1 O3W 75.1(2) . . ?
O2W Yb1 O3W 107.4(3) . . ?
O1W Yb1 O3W 135.1(2) . . ?
O1 Yb1 O3 85.9(2) . 1_455 ?
O5 Yb1 O3 75.3(2) . 1_455 ?
O2W Yb1 O3 84.6(4) . 1_455 ?
O1W Yb1 O3 75.4(2) . 1_455 ?
O3W Yb1 O3 147.1(2) . 1_455 ?
O1 Yb1 O4W 115.2(3) . . ?
O5 Yb1 O4W 129.7(3) . . ?
O2W Yb1 O4W 70.9(5) . . ?
O1W Yb1 O4W 73.3(3) . . ?
O3W Yb1 O4W 70.4(3) . . ?
O3 Yb1 O4W 141.7(3) 1_455 . ?
O1 Yb1 O4W' 79.6(5) . . ?
O5 Yb1 O4W' 142.8(5) . . ?
O2W Yb1 O4W' 105.5(6) . . ?
O1W Yb1 O4W' 67.4(5) . . ?
O3W Yb1 O4W' 67.7(5) . . ?
O3 Yb1 O4W' 139.9(5) 1_455 . ?
O1 Yb1 H1WA 92.7 . . ?
O5 Yb1 H1WA 132.5 . . ?
O2W Yb1 H1WA 79.1 . . ?
O1W Yb1 H1WA 17.3 . . ?
O3W Yb1 H1WA 152.4 . . ?
O3 Yb1 H1WA 58.6 1_455 . ?
O4W Yb1 H1WA 87.4 . . ?
O4W' Yb1 H1WA 84.7 . . ?
O1 Yb1 H1WB 73.2 . . ?
O5 Yb1 H1WB 153.8 . . ?
O2W Yb1 H1WB 101.3 . . ?
O1W Yb1 H1WB 17.4 . . ?
O3W Yb1 H1WB 124.7 . . ?
O3 Yb1 H1WB 80.5 1_455 . ?
O4W Yb1 H1WB 76.2 . . ?
O4W' Yb1 H1WB 59.6 . . ?
H1WA Yb1 H1WB 29.9 . . ?
O1 Yb1 H3WA 85.5 . . ?
O5 Yb1 H3WA 57.8 . . ?
O2W Yb1 H3WA 103.8 . . ?
O1W Yb1 H3WA 152.4 . . ?
O3W Yb1 H3WA 17.3 . . ?
O3 Yb1 H3WA 131.1 1_455 . ?
O4W Yb1 H3WA 84.3 . . ?
O4W' Yb1 H3WA 85.0 . . ?
H1WA Yb1 H3WA 169.7 . . ?
H1WB Yb1 H3WA 140.9 . . ?
O1 Yb1 H3WB 96.5 . . ?
O5 Yb1 H3WB 84.3 . . ?
O2W Yb1 H3WB 93.8 . . ?
O1W Yb1 H3WB 124.8 . . ?
O3W Yb1 H3WB 17.3 . . ?
O3 Yb1 H3WB 159.6 1_455 . ?
O4W Yb1 H3WB 54.5 . . ?
O4W' Yb1 H3WB 60.1 . . ?
H1WA Yb1 H3WB 141.0 . . ?
H1WB Yb1 H3WB 119.7 . . ?
H3WA Yb1 H3WB 29.8 . . ?
O1 Yb1 H2WA 155.8 . . ?
O5 Yb1 H2WA 72.2 . . ?
O2W Yb1 H2WA 17.6 . . ?
O1W Yb1 H2WA 91.9 . . ?
O3W Yb1 H2WA 112.3 . . ?
O3 Yb1 H2WA 71.3 1_455 . ?
O4W Yb1 H2WA 88.3 . . ?
O4W' Yb1 H2WA 123.0 . . ?
H1WA Yb1 H2WA 82.1 . . ?
H1WB Yb1 H2WA 109.2 . . ?
H3WA Yb1 H2WA 103.6 . . ?
H3WB Yb1 H2WA 102.4 . . ?
O1 Yb1 H2WB 155.5 . . ?
O5 Yb1 H2WB 102.3 . . ?
O2W Yb1 H2WB 17.6 . . ?
O1W Yb1 H2WB 66.8 . . ?
O3W Yb1 H2WB 118.3 . . ?
O3 Yb1 H2WB 82.0 1_455 . ?
O4W Yb1 H2WB 65.8 . . ?
O4W' Yb1 H2WB 96.3 . . ?
H1WA Yb1 H2WB 62.8 . . ?
H1WB Yb1 H2WB 83.8 . . ?
H3WA Yb1 H2WB 118.5 . . ?
H3WB Yb1 H2WB 102.4 . . ?
H2WA Yb1 H2WB 30.3 . . ?
O1 Yb1 H4WA 132.1 . . ?
O5 Yb1 H4WA 118.2 . . ?
O2W Yb1 H4WA 54.6 . . ?
O1W Yb1 H4WA 78.5 . . ?
O3W Yb1 H4WA 74.6 . . ?
O3 Yb1 H4WA 133.2 1_455 . ?
O4W Yb1 H4WA 17.1 . . ?
H1WA Yb1 H4WA 89.0 . . ?
H1WB Yb1 H4WA 85.9 . . ?
H3WA Yb1 H4WA 84.8 . . ?
H3WB Yb1 H4WA 57.3 . . ?
H2WA Yb1 H4WA 71.6 . . ?
H2WB Yb1 H4WA 52.1 . . ?
O1 Yb1 H4WB 107.6 . . ?
O5 Yb1 H4WB 146.6 . . ?
O2W Yb1 H4WB 75.9 . . ?
O1W Yb1 H4WB 56.8 . . ?
O3W Yb1 H4WB 83.5 . . ?
O3 Yb1 H4WB 129.4 1_455 . ?
O4W Yb1 H4WB 17.1 . . ?
H1WA Yb1 H4WB 71.9 . . ?
H1WB Yb1 H4WB 59.1 . . ?
H3WA Yb1 H4WB 99.0 . . ?
H3WB Yb1 H4WB 69.2 . . ?
H2WA Yb1 H4WB 93.3 . . ?
H2WB Yb1 H4WB 65.8 . . ?
H4WA Yb1 H4WB 29.5 . . ?
C13 Ir1 C24 88.1(3) . . ?
C13 Ir1 N3 79.9(3) . . ?
C24 Ir1 N3 94.0(3) . . ?
C13 Ir1 N4 95.7(4) . . ?
C24 Ir1 N4 80.6(3) . . ?
N3 Ir1 N4 173.2(3) . . ?
C13 Ir1 N1 96.6(3) . . ?
C24 Ir1 N1 174.4(3) . . ?
N3 Ir1 N1 89.9(3) . . ?
N4 Ir1 N1 95.8(3) . . ?
C13 Ir1 N2 171.8(3) . . ?
C24 Ir1 N2 100.1(3) . . ?
N3 Ir1 N2 98.6(3) . . ?
N4 Ir1 N2 86.4(3) . . ?
N1 Ir1 N2 75.3(2) . . ?
C47 Ir2 C58 86.2(3) . . ?
C47 Ir2 N7 80.5(3) . . ?
C58 Ir2 N7 95.5(3) . . ?
C47 Ir2 N8 94.5(3) . . ?
C58 Ir2 N8 79.9(3) . . ?
N7 Ir2 N8 173.4(2) . . ?
C47 Ir2 N6 172.8(3) . . ?
C58 Ir2 N6 100.4(3) . . ?
N7 Ir2 N6 95.9(3) . . ?
N8 Ir2 N6 89.5(2) . . ?
C47 Ir2 N5 97.4(3) . . ?
C58 Ir2 N5 174.9(3) . . ?
N7 Ir2 N5 88.7(2) . . ?
N8 Ir2 N5 96.2(2) . . ?
N6 Ir2 N5 76.2(2) . . ?
N1 C1 C2 123.6(7) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 118.8(7) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 118.4(7) . . ?
C4 C3 C11 123.0(7) . . ?
C2 C3 C11 118.6(7) . . ?
C3 C4 C5 119.7(7) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.1(7) . . ?
N1 C5 C6 114.7(7) . . ?
C4 C5 C6 124.2(7) . . ?
N2 C6 C7 120.8(7) . . ?
N2 C6 C5 115.5(7) . . ?
C7 C6 C5 123.7(7) . . ?
C8 C7 C6 119.4(7) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 118.4(7) . . ?
C7 C8 C12 121.0(7) . . ?
C9 C8 C12 120.7(7) . . ?
C10 C9 C8 119.5(8) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 122.4(8) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
O2 C11 O1 126.5(8) . . ?
O2 C11 C3 117.3(7) . . ?
O1 C11 C3 116.1(7) . . ?
O4 C12 O3 125.7(7) . . ?
O4 C12 C8 117.0(7) . . ?
O3 C12 C8 117.3(7) . . ?
C14 C13 C18 117.6(8) . . ?
C14 C13 Ir1 127.7(7) . . ?
C18 C13 Ir1 114.6(6) . . ?
C15 C14 C13 121.5(9) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 120.7(9) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.7(9) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.3(9) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.2(8) . . ?
C13 C18 C19 115.1(7) . . ?
C17 C18 C19 124.7(8) . . ?
N3 C19 C20 120.9(9) . . ?
N3 C19 C18 113.6(7) . . ?
C20 C19 C18 125.5(9) . . ?
C21 C20 C19 119.8(10) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 118.5(10) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C23 C22 C21 119.9(10) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N3 C23 C22 121.7(10) . . ?
N3 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C29 116.5(8) . . ?
C25 C24 Ir1 128.8(7) . . ?
C29 C24 Ir1 114.7(6) . . ?
C24 C25 C26 121.9(10) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C27 C26 C25 119.8(10) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.3(10) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 119.8(11) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C24 121.1(10) . . ?
C28 C29 C30 124.0(10) . . ?
C24 C29 C30 114.8(8) . . ?
N4 C30 C31 119.3(10) . . ?
N4 C30 C29 114.3(9) . . ?
C31 C30 C29 126.3(10) . . ?
C32 C31 C30 119.8(12) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 119.7(12) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 119.1(12) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
N4 C34 C33 121.7(11) . . ?
N4 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
N5 C35 C36 123.0(7) . . ?
N5 C35 H35 118.5 . . ?
C36 C35 H35 118.5 . . ?
C35 C36 C37 119.4(7) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C38 118.6(7) . . ?
C36 C37 C45 121.3(7) . . ?
C38 C37 C45 120.1(7) . . ?
C37 C38 C39 119.3(7) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
N5 C39 C38 121.0(7) . . ?
N5 C39 C40 115.9(6) . . ?
C38 C39 C40 123.1(7) . . ?
N6 C40 C41 121.8(7) . . ?
N6 C40 C39 114.0(6) . . ?
C41 C40 C39 124.2(6) . . ?
C40 C41 C42 119.8(7) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C43 118.3(7) . . ?
C41 C42 C46 121.5(6) . . ?
C43 C42 C46 120.1(7) . . ?
C44 C43 C42 119.6(7) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
N6 C44 C43 122.6(7) . . ?
N6 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
O6 C45 O5 125.5(8) . . ?
O6 C45 C37 118.1(7) . . ?
O5 C45 C37 116.5(7) . . ?
O7 C46 O8 126.3(7) . . ?
O7 C46 C42 116.6(7) . . ?
O8 C46 C42 117.1(6) . . ?
C48 C47 C52 117.5(7) . . ?
C48 C47 Ir2 127.7(6) . . ?
C52 C47 Ir2 114.8(6) . . ?
C49 C48 C47 121.2(8) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C50 C49 C48 120.4(9) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 119.5(8) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C52 C51 C50 119.8(9) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C47 121.5(9) . . ?
C51 C52 C53 123.3(9) . . ?
C47 C52 C53 115.2(7) . . ?
N7 C53 C54 119.8(9) . . ?
N7 C53 C52 113.8(7) . . ?
C54 C53 C52 126.4(8) . . ?
C53 C54 C55 120.7(9) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C56 C55 C54 118.0(9) . . ?
C56 C55 H55 121.0 . . ?
C54 C55 H55 121.0 . . ?
C55 C56 C57 119.4(9) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
N7 C57 C56 122.8(9) . . ?
N7 C57 H57 118.6 . . ?
C56 C57 H57 118.6 . . ?
C63 C58 C59 117.1(7) . . ?
C63 C58 Ir2 115.0(6) . . ?
C59 C58 Ir2 127.9(6) . . ?
C60 C59 C58 120.8(9) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C61 C60 C59 120.3(9) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C62 C61 C60 120.2(9) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 C63 120.1(9) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C58 121.5(8) . . ?
C62 C63 C64 123.2(8) . . ?
C58 C63 C64 115.3(7) . . ?
N8 C64 C65 119.9(8) . . ?
N8 C64 C63 113.4(7) . . ?
C65 C64 C63 126.6(8) . . ?
C66 C65 C64 120.8(8) . . ?
C66 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
C67 C66 C65 118.4(8) . . ?
C67 C66 H66 120.8 . . ?
C65 C66 H66 120.8 . . ?
C68 C67 C66 119.1(8) . . ?
C68 C67 H67 120.4 . . ?
C66 C67 H67 120.4 . . ?
N8 C68 C67 122.4(8) . . ?
N8 C68 H68 118.8 . . ?
C67 C68 H68 118.8 . . ?
C1 N1 C5 118.5(7) . . ?
C1 N1 Ir1 124.3(5) . . ?
C5 N1 Ir1 117.2(5) . . ?
C6 N2 C10 119.4(7) . . ?
C6 N2 Ir1 116.7(5) . . ?
C10 N2 Ir1 123.5(6) . . ?
C23 N3 C19 119.2(8) . . ?
C23 N3 Ir1 124.1(6) . . ?
C19 N3 Ir1 116.6(6) . . ?
C34 N4 C30 120.3(9) . . ?
C34 N4 Ir1 124.2(7) . . ?
C30 N4 Ir1 115.5(7) . . ?
C35 N5 C39 118.8(7) . . ?
C35 N5 Ir2 125.0(5) . . ?
C39 N5 Ir2 116.3(5) . . ?
C44 N6 C40 118.0(6) . . ?
C44 N6 Ir2 124.5(5) . . ?
C40 N6 Ir2 117.4(5) . . ?
C57 N7 C53 119.2(7) . . ?
C57 N7 Ir2 125.2(6) . . ?
C53 N7 Ir2 115.6(6) . . ?
C68 N8 C64 119.3(7) . . ?
C68 N8 Ir2 124.2(5) . . ?
C64 N8 Ir2 116.3(5) . . ?
C11 O1 Yb1 135.5(6) . . ?
C12 O3 Yb1 139.9(5) . 1_655 ?
C45 O5 Yb1 166.0(6) . . ?
Yb1 O1W H1WA 109.4 . . ?
Yb1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 109.5 . . ?
Yb1 O3W H3WA 109.4 . . ?
Yb1 O3W H3WB 109.4 . . ?
H3WA O3W H3WB 109.5 . . ?
Yb1 O2W H2WA 109.3 . . ?
Yb1 O2W H2WB 109.4 . . ?
H2WA O2W H2WB 109.5 . . ?
Yb1 O4W H4WA 109.4 . . ?
Yb1 O4W H4WB 109.3 . . ?
H4WA O4W H4WB 109.5 . . ?
Yb1 O4W' H5WA 109.2 . . ?
Yb1 O4W' H5WB 109.3 . . ?
H5WA O4W' H5WB 109.5 . . ?
C69 O9 H9A 109.5 . . ?
O9 C69 H69A 109.5 . . ?
O9 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
O9 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 O10 H10C 108.7 . . ?
O10 C70 H70A 109.5 . . ?
O10 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O10 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C70' O10' H10E 110.4 . . ?
O10' C70' H70D 109.5 . . ?
O10' C70' H70E 109.5 . . ?
H70D C70' H70E 109.5 . . ?
O10' C70' H70F 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
O12 N9 O11 119.9(8) . . ?
O12 N9 O13 119.8(8) . . ?
O11 N9 O13 119.4(8) . . ?
O14 N10 O16 119.8(9) . . ?
O14 N10 O15 118.7(9) . . ?
O16 N10 O15 118.7(9) . . ?
O6W O6W H6WA 48.9 2_666 . ?
O6W O6W H6WB 93.5 2_666 . ?
H6WA O6W H6WB 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
N1 C1 C2 C3 2.3(13) . . . . ?
C1 C2 C3 C4 -1.6(12) . . . . ?
C1 C2 C3 C11 179.0(7) . . . . ?
C2 C3 C4 C5 -0.9(12) . . . . ?
C11 C3 C4 C5 178.4(7) . . . . ?
C3 C4 C5 N1 3.0(12) . . . . ?
C3 C4 C5 C6 -175.1(7) . . . . ?
N1 C5 C6 N2 -0.8(10) . . . . ?
C4 C5 C6 N2 177.3(8) . . . . ?
N1 C5 C6 C7 -179.8(7) . . . . ?
C4 C5 C6 C7 -1.7(13) . . . . ?
N2 C6 C7 C8 1.7(12) . . . . ?
C5 C6 C7 C8 -179.3(8) . . . . ?
C6 C7 C8 C9 -1.9(12) . . . . ?
C6 C7 C8 C12 178.4(7) . . . . ?
C7 C8 C9 C10 2.0(14) . . . . ?
C12 C8 C9 C10 -178.2(9) . . . . ?
C8 C9 C10 N2 -2.0(15) . . . . ?
C4 C3 C11 O2 -137.9(8) . . . . ?
C2 C3 C11 O2 41.4(11) . . . . ?
C4 C3 C11 O1 43.8(11) . . . . ?
C2 C3 C11 O1 -136.9(8) . . . . ?
C7 C8 C12 O4 -166.1(8) . . . . ?
C9 C8 C12 O4 14.1(12) . . . . ?
C7 C8 C12 O3 13.9(12) . . . . ?
C9 C8 C12 O3 -165.8(8) . . . . ?
C18 C13 C14 C15 1.1(13) . . . . ?
Ir1 C13 C14 C15 -176.5(7) . . . . ?
C13 C14 C15 C16 1.3(14) . . . . ?
C14 C15 C16 C17 -2.4(15) . . . . ?
C15 C16 C17 C18 1.1(15) . . . . ?
C14 C13 C18 C17 -2.4(12) . . . . ?
Ir1 C13 C18 C17 175.6(7) . . . . ?
C14 C13 C18 C19 178.1(7) . . . . ?
Ir1 C13 C18 C19 -4.0(9) . . . . ?
C16 C17 C18 C13 1.3(14) . . . . ?
C16 C17 C18 C19 -179.2(9) . . . . ?
C13 C18 C19 N3 3.3(10) . . . . ?
C17 C18 C19 N3 -176.2(8) . . . . ?
C13 C18 C19 C20 -175.5(8) . . . . ?
C17 C18 C19 C20 5.0(14) . . . . ?
N3 C19 C20 C21 -1.3(14) . . . . ?
C18 C19 C20 C21 177.4(9) . . . . ?
C19 C20 C21 C22 0.5(15) . . . . ?
C20 C21 C22 C23 0.7(16) . . . . ?
C21 C22 C23 N3 -1.0(16) . . . . ?
C29 C24 C25 C26 4.4(13) . . . . ?
Ir1 C24 C25 C26 -176.4(7) . . . . ?
C24 C25 C26 C27 1.3(15) . . . . ?
C25 C26 C27 C28 -5.4(16) . . . . ?
C26 C27 C28 C29 3.6(16) . . . . ?
C27 C28 C29 C24 2.4(15) . . . . ?
C27 C28 C29 C30 -179.0(10) . . . . ?
C25 C24 C29 C28 -6.2(14) . . . . ?
Ir1 C24 C29 C28 174.5(8) . . . . ?
C25 C24 C29 C30 175.1(9) . . . . ?
Ir1 C24 C29 C30 -4.2(11) . . . . ?
C28 C29 C30 N4 -177.4(10) . . . . ?
C24 C29 C30 N4 1.4(14) . . . . ?
C28 C29 C30 C31 6(2) . . . . ?
C24 C29 C30 C31 -175.3(13) . . . . ?
N4 C30 C31 C32 3(2) . . . . ?
C29 C30 C31 C32 180.0(14) . . . . ?
C30 C31 C32 C33 -3(3) . . . . ?
C31 C32 C33 C34 1(3) . . . . ?
C32 C33 C34 N4 -1(2) . . . . ?
N5 C35 C36 C37 -1.0(13) . . . . ?
C35 C36 C37 C38 1.1(12) . . . . ?
C35 C36 C37 C45 178.0(7) . . . . ?
C36 C37 C38 C39 -0.4(11) . . . . ?
C45 C37 C38 C39 -177.4(7) . . . . ?
C37 C38 C39 N5 -0.4(11) . . . . ?
C37 C38 C39 C40 178.9(7) . . . . ?
N5 C39 C40 N6 -5.2(9) . . . . ?
C38 C39 C40 N6 175.5(7) . . . . ?
N5 C39 C40 C41 175.0(7) . . . . ?
C38 C39 C40 C41 -4.3(12) . . . . ?
N6 C40 C41 C42 -1.3(11) . . . . ?
C39 C40 C41 C42 178.4(7) . . . . ?
C40 C41 C42 C43 0.3(11) . . . . ?
C40 C41 C42 C46 176.4(7) . . . . ?
C41 C42 C43 C44 0.4(12) . . . . ?
C46 C42 C43 C44 -175.8(7) . . . . ?
C42 C43 C44 N6 0.0(13) . . . . ?
C36 C37 C45 O6 -175.2(8) . . . . ?
C38 C37 C45 O6 1.7(11) . . . . ?
C36 C37 C45 O5 3.3(11) . . . . ?
C38 C37 C45 O5 -179.8(7) . . . . ?
C41 C42 C46 O7 -172.6(7) . . . . ?
C43 C42 C46 O7 3.5(11) . . . . ?
C41 C42 C46 O8 5.5(11) . . . . ?
C43 C42 C46 O8 -178.4(7) . . . . ?
C52 C47 C48 C49 -2.4(12) . . . . ?
Ir2 C47 C48 C49 -179.6(6) . . . . ?
C47 C48 C49 C50 2.9(13) . . . . ?
C48 C49 C50 C51 -2.3(14) . . . . ?
C49 C50 C51 C52 1.3(15) . . . . ?
C50 C51 C52 C47 -0.9(14) . . . . ?
C50 C51 C52 C53 -177.2(9) . . . . ?
C48 C47 C52 C51 1.4(12) . . . . ?
Ir2 C47 C52 C51 179.0(7) . . . . ?
C48 C47 C52 C53 178.0(7) . . . . ?
Ir2 C47 C52 C53 -4.4(9) . . . . ?
C51 C52 C53 N7 179.4(8) . . . . ?
C47 C52 C53 N7 2.9(10) . . . . ?
C51 C52 C53 C54 -2.9(14) . . . . ?
C47 C52 C53 C54 -179.4(8) . . . . ?
N7 C53 C54 C55 -2.1(14) . . . . ?
C52 C53 C54 C55 -179.7(9) . . . . ?
C53 C54 C55 C56 -0.1(15) . . . . ?
C54 C55 C56 C57 2.1(15) . . . . ?
C55 C56 C57 N7 -1.8(15) . . . . ?
C63 C58 C59 C60 0.8(11) . . . . ?
Ir2 C58 C59 C60 179.2(6) . . . . ?
C58 C59 C60 C61 1.7(13) . . . . ?
C59 C60 C61 C62 -2.1(15) . . . . ?
C60 C61 C62 C63 0.0(14) . . . . ?
C61 C62 C63 C58 2.5(13) . . . . ?
C61 C62 C63 C64 -176.0(8) . . . . ?
C59 C58 C63 C62 -2.8(11) . . . . ?
Ir2 C58 C63 C62 178.5(6) . . . . ?
C59 C58 C63 C64 175.8(7) . . . . ?
Ir2 C58 C63 C64 -2.8(9) . . . . ?
C62 C63 C64 N8 -177.9(8) . . . . ?
C58 C63 C64 N8 3.5(10) . . . . ?
C62 C63 C64 C65 5.6(13) . . . . ?
C58 C63 C64 C65 -172.9(8) . . . . ?
N8 C64 C65 C66 -0.8(13) . . . . ?
C63 C64 C65 C66 175.4(8) . . . . ?
C64 C65 C66 C67 2.5(14) . . . . ?
C65 C66 C67 C68 -2.3(13) . . . . ?
C66 C67 C68 N8 0.4(12) . . . . ?
C2 C1 N1 C5 -0.4(12) . . . . ?
C2 C1 N1 Ir1 -179.1(6) . . . . ?
C4 C5 N1 C1 -2.3(11) . . . . ?
C6 C5 N1 C1 175.9(7) . . . . ?
C4 C5 N1 Ir1 176.5(6) . . . . ?
C6 C5 N1 Ir1 -5.3(9) . . . . ?
C7 C6 N2 C10 -1.6(12) . . . . ?
C5 C6 N2 C10 179.3(8) . . . . ?
C7 C6 N2 Ir1 -174.6(6) . . . . ?
C5 C6 N2 Ir1 6.4(9) . . . . ?
C9 C10 N2 C6 1.8(14) . . . . ?
C9 C10 N2 Ir1 174.2(8) . . . . ?
C22 C23 N3 C19 0.2(14) . . . . ?
C22 C23 N3 Ir1 -176.3(7) . . . . ?
C20 C19 N3 C23 1.0(12) . . . . ?
C18 C19 N3 C23 -177.8(8) . . . . ?
C20 C19 N3 Ir1 177.7(7) . . . . ?
C18 C19 N3 Ir1 -1.1(9) . . . . ?
C33 C34 N4 C30 1(2) . . . . ?
C33 C34 N4 Ir1 179.4(11) . . . . ?
C31 C30 N4 C34 -2.7(19) . . . . ?
C29 C30 N4 C34 -179.6(10) . . . . ?
C31 C30 N4 Ir1 179.0(10) . . . . ?
C29 C30 N4 Ir1 2.2(13) . . . . ?
C36 C35 N5 C39 0.1(12) . . . . ?
C36 C35 N5 Ir2 179.5(6) . . . . ?
C38 C39 N5 C35 0.5(11) . . . . ?
C40 C39 N5 C35 -178.8(7) . . . . ?
C38 C39 N5 Ir2 -178.9(5) . . . . ?
C40 C39 N5 Ir2 1.7(8) . . . . ?
C43 C44 N6 C40 -1.0(12) . . . . ?
C43 C44 N6 Ir2 174.3(6) . . . . ?
C41 C40 N6 C44 1.7(11) . . . . ?
C39 C40 N6 C44 -178.1(7) . . . . ?
C41 C40 N6 Ir2 -174.0(5) . . . . ?
C39 C40 N6 Ir2 6.2(8) . . . . ?
C56 C57 N7 C53 -0.5(13) . . . . ?
C56 C57 N7 Ir2 179.9(7) . . . . ?
C54 C53 N7 C57 2.4(12) . . . . ?
C52 C53 N7 C57 -179.7(7) . . . . ?
C54 C53 N7 Ir2 -177.9(7) . . . . ?
C52 C53 N7 Ir2 0.0(9) . . . . ?
C67 C68 N8 C64 1.3(11) . . . . ?
C67 C68 N8 Ir2 -173.6(6) . . . . ?
C65 C64 N8 C68 -1.1(11) . . . . ?
C63 C64 N8 C68 -177.8(6) . . . . ?
C65 C64 N8 Ir2 174.2(6) . . . . ?
C63 C64 N8 Ir2 -2.5(8) . . . . ?
O2 C11 O1 Yb1 -95.2(10) . . . . ?
C3 C11 O1 Yb1 82.9(9) . . . . ?
O4 C12 O3 Yb1 -0.8(14) . . . 1_655 ?
C8 C12 O3 Yb1 179.1(5) . . . 1_655 ?
O6 C45 O5 Yb1 -2(3) . . . . ?
C37 C45 O5 Yb1 180(100) . . . . ?

_refine_diff_density_max         2.218
_refine_diff_density_min         -1.974
_refine_diff_density_rms         0.183

_shelxl_version_number           2014-3



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1956647'
loop_
_audit_author_name
_audit_author_address
'Kun Fan'
; School of Chemistry and Chemical Engineering , Nanjing University     
China
;
_audit_update_record             
;
2019-11-11 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C68 H52 Er Ir2 N8 O12), 2(N0.50 O1.50), 2(N0.50 O1.50), 4(C H4 O), 2(H O0.50)'
_chemical_formula_sum            'C140 H122 Er2 Ir4 N18 O35'
_chemical_formula_weight         3719.87

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'
Er Er -0.2586 4.9576 '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'

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

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

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

_cell_length_a                   8.6129(14)
_cell_length_b                   18.343(3)
_cell_length_c                   23.903(4)
_cell_angle_alpha                70.841(4)
_cell_angle_beta                 80.828(4)
_cell_angle_gamma                77.440(3)
_cell_volume                     3465.9(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9601
_cell_measurement_theta_min      2.434
_cell_measurement_theta_max      26.372

_exptl_crystal_description       'rectangular block'
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_F_000             1812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.106
_shelx_estimated_absorpt_T_min   0.362
_shelx_estimated_absorpt_T_max   0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23113
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.282
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             14028
_reflns_number_gt                10763
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0782P)²+110.5590P] 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         14028
_refine_ls_number_parameters     970
_refine_ls_number_restraints     528
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.2019
_refine_ls_wR_factor_gt          0.1847
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT971_1                   
;
PROBLEM: Check Calcd Resid. Dens. 0.90A From Er1 4.67 eA-3
RESPONSE: The absorption correction has been carefully performed
 for the diffraction data. These large residual are considered to 
be due largely to the effects of the heavy Er or Ir metal itself and possibly 
contributed to by poor crystal quality or other effects.
;
_vrf_PLAT972_1                   
;
PROBLEM: Check Calcd Resid. Dens. 1.34A From Ir2 -6.46 eA-3
RESPONSE: The absorption correction has been carefully performed
 for the diffraction data. These large negative residual are considered to 
be due largely to the effects of the heavy Er or Ir metal itself and possibly 
contributed to by poor crystal quality or other effects.
;
# 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
Er1 Er 0.72144(7) 0.84251(4) 0.55455(3) 0.02683(17) Uani 1 1 d . . . . .
Ir1 Ir 1.18131(6) 0.42229(3) 0.74827(3) 0.02492(15) Uani 1 1 d . . . . .
Ir2 Ir -0.01808(6) 0.88565(3) 0.85641(2) 0.02056(14) Uani 1 1 d . . . . .
C1 C 0.8936(16) 0.5560(8) 0.7499(6) 0.026(2) Uani 1 1 d . U . . .
H1 H 0.8366 0.5142 0.7692 0.032 Uiso 1 1 calc R U . . .
C2 C 0.8108(15) 0.6315(7) 0.7407(6) 0.023(2) Uani 1 1 d . U . . .
H2 H 0.7034 0.6416 0.7571 0.027 Uiso 1 1 calc R U . . .
C3 C 0.8890(15) 0.6919(8) 0.7067(6) 0.024(2) Uani 1 1 d . U . . .
C4 C 1.0485(16) 0.6749(8) 0.6869(6) 0.026(2) Uani 1 1 d . U . . .
H4 H 1.1026 0.7162 0.6629 0.031 Uiso 1 1 calc R U . . .
C5 C 1.1301(16) 0.5983(8) 0.7016(6) 0.026(2) Uani 1 1 d . U . . .
C6 C 1.3017(16) 0.5742(8) 0.6872(7) 0.028(3) Uani 1 1 d . . . . .
C7 C 1.4046(17) 0.6260(8) 0.6566(7) 0.028(3) Uani 1 1 d . . . . .
H7 H 1.3654 0.6808 0.6439 0.034 Uiso 1 1 calc R U . . .
C8 C 1.5635(17) 0.5975(8) 0.6449(7) 0.029(3) Uani 1 1 d . . . . .
C9 C 1.6183(17) 0.5182(9) 0.6655(7) 0.034(4) Uani 1 1 d . . . . .
H9 H 1.7282 0.4973 0.6588 0.040 Uiso 1 1 calc R U . . .
C10 C 1.5119(18) 0.4697(9) 0.6959(8) 0.037(4) Uani 1 1 d . . . . .
H10 H 1.5500 0.4148 0.7094 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7942(16) 0.7759(8) 0.6934(7) 0.028(3) Uani 1 1 d . . . . .
C12 C 1.6782(15) 0.6516(8) 0.6085(6) 0.022(3) Uani 1 1 d . . . . .
C13 C 0.9949(16) 0.3682(8) 0.7868(6) 0.026(3) Uani 1 1 d . . . . .
C14 C 0.8951(18) 0.3410(9) 0.7596(7) 0.034(3) Uani 1 1 d . . . . .
H14 H 0.9177 0.3448 0.7187 0.040 Uiso 1 1 calc R U . . .
C15 C 0.764(2) 0.3088(10) 0.7918(9) 0.048(5) Uani 1 1 d . . . . .
H15 H 0.6968 0.2923 0.7723 0.058 Uiso 1 1 calc R U . . .
C16 C 0.7302(19) 0.3004(10) 0.8523(9) 0.047(5) Uani 1 1 d . . . . .
H16 H 0.6382 0.2799 0.8734 0.056 Uiso 1 1 calc R U . . .
C17 C 0.829(2) 0.3214(9) 0.8810(8) 0.044(4) Uani 1 1 d . . . . .
H17 H 0.8086 0.3136 0.9226 0.052 Uiso 1 1 calc R U . . .
C18 C 0.9643(16) 0.3557(8) 0.8481(6) 0.028(3) Uani 1 1 d . . . . .
C19 C 1.0777(18) 0.3807(8) 0.8749(7) 0.031(3) Uani 1 1 d . . . . .
C20 C 1.080(2) 0.3697(10) 0.9348(8) 0.044(4) Uani 1 1 d . . . . .
H20 H 1.0010 0.3455 0.9629 0.052 Uiso 1 1 calc R U . . .
C21 C 1.198(2) 0.3941(10) 0.9536(9) 0.053(5) Uani 1 1 d . . . . .
H21 H 1.1996 0.3872 0.9947 0.064 Uiso 1 1 calc R U . . .
C22 C 1.311(2) 0.4275(11) 0.9140(8) 0.050(5) Uani 1 1 d . . . . .
H22 H 1.3923 0.4444 0.9267 0.059 Uiso 1 1 calc R U . . .
C23 C 1.3070(19) 0.4373(9) 0.8538(8) 0.037(4) Uani 1 1 d . . . . .
H23 H 1.3873 0.4606 0.8258 0.045 Uiso 1 1 calc R U . . .
C24 C 1.3195(17) 0.3191(9) 0.7532(8) 0.036(3) Uani 1 1 d . U . . .
C25 C 1.3884(18) 0.2626(9) 0.8050(8) 0.040(3) Uani 1 1 d . U . . .
H25 H 1.3653 0.2726 0.8423 0.048 Uiso 1 1 calc R U . . .
C26 C 1.490(2) 0.1925(9) 0.8006(9) 0.047(3) Uani 1 1 d . U . . .
H26 H 1.5358 0.1563 0.8349 0.056 Uiso 1 1 calc R U . . .
C27 C 1.523(2) 0.1764(10) 0.7488(9) 0.049(3) Uani 1 1 d . U . . .
H27 H 1.5943 0.1299 0.7465 0.059 Uiso 1 1 calc R U . . .
C28 C 1.452(2) 0.2273(10) 0.6981(9) 0.047(3) Uani 1 1 d . U . . .
H28 H 1.4756 0.2158 0.6613 0.056 Uiso 1 1 calc R U . . .
C29 C 1.3463(19) 0.2958(9) 0.7022(8) 0.040(3) Uani 1 1 d . U . . .
C30 C 1.261(2) 0.3517(11) 0.6523(9) 0.053(4) Uani 1 1 d . U . . .
C31 C 1.260(3) 0.3428(14) 0.5968(10) 0.070(4) Uani 1 1 d . U . . .
H31 H 1.3168 0.2966 0.5881 0.084 Uiso 1 1 calc R U . . .
C32 C 1.176(3) 0.4003(14) 0.5554(10) 0.078(4) Uani 1 1 d . U . . .
H32 H 1.1803 0.3964 0.5164 0.093 Uiso 1 1 calc R U . . .
C33 C 1.085(3) 0.4641(14) 0.5695(9) 0.071(4) Uani 1 1 d . U . . .
H33 H 1.0201 0.5032 0.5415 0.086 Uiso 1 1 calc R U . . .
C34 C 1.088(2) 0.4704(12) 0.6232(8) 0.057(4) Uani 1 1 d . U . . .
H34 H 1.0285 0.5162 0.6317 0.068 Uiso 1 1 calc R U . . .
C35 C 0.2611(16) 0.8644(8) 0.7599(7) 0.031(3) Uani 1 1 d . U . . .
H35 H 0.3230 0.8462 0.7929 0.038 Uiso 1 1 calc R U . . .
C36 C 0.3346(16) 0.8652(8) 0.7060(7) 0.027(2) Uani 1 1 d . U . . .
H36 H 0.4468 0.8481 0.7010 0.033 Uiso 1 1 calc R U . . .
C37 C 0.2427(15) 0.8918(8) 0.6566(7) 0.024(2) Uani 1 1 d . U . . .
C38 C 0.0795(15) 0.9163(8) 0.6671(6) 0.022(2) Uani 1 1 d . U . . .
H38 H 0.0136 0.9343 0.6353 0.026 Uiso 1 1 calc R U . . .
C39 C 0.0116(15) 0.9144(7) 0.7256(6) 0.022(2) Uani 1 1 d . U . . .
C40 C -0.1601(15) 0.9403(7) 0.7399(6) 0.019(3) Uani 1 1 d . . . . .
C41 C -0.2711(15) 0.9742(8) 0.6983(6) 0.023(3) Uani 1 1 d . . . . .
H41 H -0.2375 0.9817 0.6573 0.027 Uiso 1 1 calc R U . . .
C42 C -0.4295(15) 0.9970(7) 0.7160(6) 0.021(3) Uani 1 1 d . . . . .
C43 C -0.4747(15) 0.9815(8) 0.7766(7) 0.026(3) Uani 1 1 d . . . . .
H43 H -0.5838 0.9932 0.7908 0.031 Uiso 1 1 calc R U . . .
C44 C -0.3606(16) 0.9492(8) 0.8154(7) 0.027(3) Uani 1 1 d . . . . .
H44 H -0.3920 0.9413 0.8566 0.032 Uiso 1 1 calc R U . . .
C45 C 0.3172(16) 0.8983(8) 0.5945(7) 0.031(3) Uani 1 1 d . . . . .
C46 C -0.5538(17) 1.0394(8) 0.6709(7) 0.026(3) Uani 1 1 d . . . . .
C47 C 0.1691(17) 0.8388(9) 0.9045(6) 0.027(3) Uani 1 1 d . . . . .
C48 C 0.2745(16) 0.8783(9) 0.9187(7) 0.030(3) Uani 1 1 d . . . . .
H48 H 0.2572 0.9340 0.9055 0.036 Uiso 1 1 calc R U . . .
C49 C 0.4014(17) 0.8374(9) 0.9512(7) 0.034(4) Uani 1 1 d . . . . .
H49 H 0.4650 0.8653 0.9629 0.041 Uiso 1 1 calc R U . . .
C50 C 0.4382(19) 0.7558(11) 0.9674(8) 0.048(5) Uani 1 1 d . . . . .
H50 H 0.5283 0.7284 0.9888 0.057 Uiso 1 1 calc R U . . .
C51 C 0.341(2) 0.7149(10) 0.9520(8) 0.045(4) Uani 1 1 d . . . . .
H51 H 0.3647 0.6592 0.9632 0.054 Uiso 1 1 calc R U . . .
C52 C 0.2100(18) 0.7556(9) 0.9200(6) 0.031(3) Uani 1 1 d . . . . .
C53 C 0.1012(19) 0.7182(8) 0.9037(7) 0.032(3) Uani 1 1 d . U . . .
C54 C 0.107(2) 0.6370(9) 0.9159(8) 0.041(3) Uani 1 1 d . U . . .
H54 H 0.1904 0.6009 0.9373 0.049 Uiso 1 1 calc R U . . .
C55 C -0.005(2) 0.6090(10) 0.8975(8) 0.046(3) Uani 1 1 d . U . . .
H55 H 0.0025 0.5545 0.9040 0.055 Uiso 1 1 calc R U . . .
C56 C -0.129(2) 0.6628(9) 0.8692(8) 0.041(3) Uani 1 1 d . U . . .
H56 H -0.2120 0.6450 0.8581 0.049 Uiso 1 1 calc R U . . .
C57 C -0.1340(19) 0.7418(9) 0.8571(7) 0.034(3) Uani 1 1 d . U . . .
H57 H -0.2204 0.7777 0.8375 0.041 Uiso 1 1 calc R U . . .
C58 C -0.1371(15) 0.8930(9) 0.9355(6) 0.027(2) Uani 1 1 d . U . . .
C59 C -0.2096(17) 0.8343(9) 0.9803(7) 0.032(3) Uani 1 1 d . U . . .
H59 H -0.2020 0.7843 0.9755 0.038 Uiso 1 1 calc R U . . .
C60 C -0.2902(18) 0.8497(10) 1.0304(7) 0.039(3) Uani 1 1 d . U . . .
H60 H -0.3332 0.8090 1.0608 0.047 Uiso 1 1 calc R U . . .
C61 C -0.3112(19) 0.9239(10) 1.0381(7) 0.041(3) Uani 1 1 d . U . . .
H61 H -0.3686 0.9339 1.0730 0.049 Uiso 1 1 calc R U . . .
C62 C -0.2452(18) 0.9831(10) 0.9929(7) 0.034(3) Uani 1 1 d . U . . .
H62 H -0.2585 1.0343 0.9963 0.041 Uiso 1 1 calc R U . . .
C63 C -0.1618(17) 0.9657(9) 0.9443(6) 0.029(3) Uani 1 1 d . U . . .
C64 C -0.0779(16) 1.0247(8) 0.8967(7) 0.028(3) Uani 1 1 d . . . . .
C65 C -0.0601(19) 1.0972(9) 0.8989(8) 0.038(4) Uani 1 1 d . . . . .
H65 H -0.1081 1.1142 0.9321 0.045 Uiso 1 1 calc R U . . .
C66 C 0.0258(19) 1.1442(9) 0.8537(8) 0.040(4) Uani 1 1 d . . . . .
H66 H 0.0372 1.1939 0.8550 0.049 Uiso 1 1 calc R U . . .
C67 C 0.0966(16) 1.1174(8) 0.8055(7) 0.033(4) Uani 1 1 d . . . . .
H67 H 0.1578 1.1485 0.7736 0.039 Uiso 1 1 calc R U . . .
C68 C 0.0760(15) 1.0460(7) 0.8053(6) 0.023(3) Uani 1 1 d . . . . .
H68 H 0.1217 1.0290 0.7718 0.027 Uiso 1 1 calc R U . . .
N1 N 1.0483(13) 0.5380(6) 0.7334(5) 0.025(2) Uani 1 1 d . U . . .
N2 N 1.3579(13) 0.4962(7) 0.7073(5) 0.027(3) Uani 1 1 d . . . . .
N3 N 1.1911(15) 0.4142(6) 0.8338(5) 0.029(3) Uani 1 1 d . . . . .
N4 N 1.1716(18) 0.4156(8) 0.6666(6) 0.044(3) Uani 1 1 d . U . . .
N5 N 0.1006(13) 0.8889(6) 0.7690(5) 0.021(2) Uani 1 1 d . U . . .
N6 N -0.2054(13) 0.9282(7) 0.7980(5) 0.021(2) Uani 1 1 d . . . . .
N7 N -0.0192(14) 0.7700(6) 0.8721(5) 0.027(2) Uani 1 1 d . U . . .
N8 N -0.0056(12) 0.9982(6) 0.8498(5) 0.020(2) Uani 1 1 d . . . . .
O1 O 0.8174(13) 0.8205(6) 0.6409(5) 0.035(2) Uani 1 1 d . . . . .
O2 O 0.7009(12) 0.7916(6) 0.7346(5) 0.034(2) Uani 1 1 d . . . . .
O3 O 1.6320(11) 0.7247(6) 0.6011(5) 0.031(2) Uani 1 1 d . . . . .
O4 O 1.8114(12) 0.6210(6) 0.5897(5) 0.036(3) Uani 1 1 d . . . . .
O5 O 0.4650(12) 0.8765(7) 0.5895(6) 0.044(3) Uani 1 1 d . . . . .
O6 O 0.2283(13) 0.9251(8) 0.5533(5) 0.051(3) Uani 1 1 d . . . . .
O7 O -0.6918(11) 1.0603(7) 0.6920(5) 0.039(3) Uani 1 1 d . . . . .
O8 O -0.5048(13) 1.0501(7) 0.6181(5) 0.038(3) Uani 1 1 d . . . . .
O1W O 0.9235(14) 0.7473(7) 0.5322(7) 0.061(4) Uani 1 1 d . . . . .
H1WA H 0.8895 0.7046 0.5394 0.092 Uiso 1 1 d R U . . .
H1WB H 0.9994 0.7400 0.5536 0.092 Uiso 1 1 d R U . . .
O3W O 0.6949(15) 0.9726(6) 0.5509(5) 0.047(3) Uani 1 1 d . . . . .
H3WA H 0.5992 0.9891 0.5627 0.071 Uiso 1 1 d R U . . .
H3WB H 0.7168 0.9998 0.5152 0.071 Uiso 1 1 d R U . . .
O2W O 0.611(3) 0.8364(12) 0.4759(8) 0.123(7) Uani 1 1 d . U . . .
H2WA H 0.5230 0.8193 0.4860 0.185 Uiso 1 1 d R U . . .
H2WB H 0.6777 0.8066 0.4593 0.185 Uiso 1 1 d R U . . .
O4W O 0.869(3) 0.9068(15) 0.4702(10) 0.047(6) Uani 0.48(2) 1 d . U P A 1
H4WA H 0.8185 0.9176 0.4398 0.070 Uiso 0.48(2) 1 d R U P A 1
H4WB H 0.9586 0.8775 0.4659 0.070 Uiso 0.48(2) 1 d R U P A 1
O4W' O 0.980(3) 0.8878(15) 0.5207(10) 0.045(6) Uani 0.52(2) 1 d . U P A 2
H5WA H 1.0324 0.8656 0.4956 0.068 Uiso 0.52(2) 1 d R U P A 2
H5WB H 0.9595 0.9369 0.5039 0.068 Uiso 0.52(2) 1 d R U P A 2
O9 O 0.453(3) 0.5899(11) 0.8051(9) 0.109(6) Uani 1 1 d D U . . .
H9A H 0.4811 0.5770 0.8396 0.163 Uiso 1 1 calc R U . . .
C69 C 0.383(3) 0.6747(14) 0.7862(13) 0.097(7) Uani 1 1 d D U . . .
H69A H 0.2682 0.6811 0.7835 0.146 Uiso 1 1 calc R U . . .
H69B H 0.4349 0.7004 0.7472 0.146 Uiso 1 1 calc R U . . .
H69C H 0.3995 0.6987 0.8154 0.146 Uiso 1 1 calc R U . . .
O10 O 1.049(3) 0.1194(16) 0.6312(11) 0.076(8) Uani 0.66(3) 1 d D U P B 1
H10C H 1.0934 0.0897 0.6624 0.114 Uiso 0.66(3) 1 d R U P B 1
C70 C 0.956(5) 0.193(2) 0.6422(19) 0.096(10) Uani 0.66(3) 1 d D U P B 1
H70A H 0.8421 0.1895 0.6496 0.144 Uiso 0.66(3) 1 calc R U P B 1
H70B H 0.9730 0.2378 0.6073 0.144 Uiso 0.66(3) 1 calc R U P B 1
H70C H 0.9913 0.1993 0.6770 0.144 Uiso 0.66(3) 1 calc R U P B 1
O10' O 1.100(5) 0.172(4) 0.623(2) 0.088(10) Uani 0.34(3) 1 d D U P B 2
H10E H 1.1002 0.2209 0.6063 0.132 Uiso 0.34(3) 1 d R U P B 2
C70' C 0.948(7) 0.151(5) 0.658(3) 0.088(11) Uani 0.34(3) 1 d D U P B 2
H70D H 0.8798 0.1431 0.6320 0.133 Uiso 0.34(3) 1 calc R U P B 2
H70E H 0.8918 0.1925 0.6748 0.133 Uiso 0.34(3) 1 calc R U P B 2
H70F H 0.9720 0.1018 0.6906 0.133 Uiso 0.34(3) 1 calc R U P B 2
N9 N 0.630(3) 0.518(2) 0.9370(11) 0.088(8) Uani 0.5 1 d D U P C 1
O11 O 0.657(4) 0.525(2) 0.8891(12) 0.093(7) Uani 0.5 1 d D U P C 1
O12 O 0.505(3) 0.522(2) 0.9563(14) 0.093(7) Uani 0.5 1 d D U P C 1
O13 O 0.726(4) 0.489(2) 0.9667(14) 0.100(8) Uani 0.5 1 d D U P C 1
N10 N 0.318(3) 0.7024(17) 0.5130(19) 0.118(9) Uani 0.5 1 d D U P D 1
O14 O 0.264(4) 0.7603(19) 0.5184(19) 0.116(9) Uani 0.5 1 d D U P D 1
O15 O 0.252(4) 0.653(2) 0.534(2) 0.126(9) Uani 0.5 1 d D U P D 1
O16 O 0.449(4) 0.688(2) 0.5036(19) 0.119(9) Uani 0.5 1 d D U P D 1
O6W O 0.509(10) 0.495(5) 0.529(3) 0.22(3) Uani 0.5 1 d . U P E 1
H6WA H 0.5738 0.4799 0.5027 0.332 Uiso 0.5 1 d R U P E 1
H6WB H 0.5027 0.5435 0.5225 0.332 Uiso 0.5 1 d R U P E 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
Er1 O1 2.227(11) . ?
Er1 O5 2.263(10) . ?
Er1 O2W 2.281(18) . ?
Er1 O4W 2.31(2) . ?
Er1 O1W 2.315(12) . ?
Er1 O3 2.317(10) 1_455 ?
Er1 O3W 2.321(11) . ?
Er1 O4W' 2.47(2) . ?
Ir1 C24 1.983(15) . ?
Ir1 C13 2.007(14) . ?
Ir1 N4 2.012(14) . ?
Ir1 N3 2.015(12) . ?
Ir1 N1 2.126(11) . ?
Ir1 N2 2.158(12) . ?
Ir2 C47 1.999(14) . ?
Ir2 N7 2.031(11) . ?
Ir2 C58 2.032(14) . ?
Ir2 N8 2.044(11) . ?
Ir2 N6 2.148(11) . ?
Ir2 N5 2.162(11) . ?
C1 N1 1.330(17) . ?
C1 C2 1.376(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(19) . ?
C3 C11 1.534(18) . ?
C4 C5 1.386(19) . ?
C4 H4 0.9500 . ?
C5 N1 1.383(18) . ?
C5 C6 1.467(19) . ?
C6 N2 1.354(17) . ?
C6 C7 1.39(2) . ?
C7 C8 1.37(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.37(2) . ?
C8 C12 1.518(18) . ?
C9 C10 1.37(2) . ?
C9 H9 0.9500 . ?
C10 N2 1.327(19) . ?
C10 H10 0.9500 . ?
C11 O2 1.238(18) . ?
C11 O1 1.266(18) . ?
C12 O4 1.248(16) . ?
C12 O3 1.273(16) . ?
C13 C18 1.40(2) . ?
C13 C14 1.41(2) . ?
C14 C15 1.39(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.39(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.36(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.44(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.47(2) . ?
C19 N3 1.362(19) . ?
C19 C20 1.38(2) . ?
C20 C21 1.38(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.34(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.40(2) . ?
C22 H22 0.9500 . ?
C23 N3 1.37(2) . ?
C23 H23 0.9500 . ?
C24 C29 1.39(2) . ?
C24 C25 1.44(2) . ?
C25 C26 1.41(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.34(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.40(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.41(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.47(2) . ?
C30 N4 1.37(2) . ?
C30 C31 1.39(3) . ?
C31 C32 1.35(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.37(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.33(3) . ?
C33 H33 0.9500 . ?
C34 N4 1.36(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.34(2) . ?
C35 N5 1.363(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.42(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(18) . ?
C37 C45 1.50(2) . ?
C38 C39 1.418(19) . ?
C38 H38 0.9500 . ?
C39 N5 1.290(16) . ?
C39 C40 1.473(18) . ?
C40 N6 1.339(16) . ?
C40 C41 1.389(17) . ?
C41 C42 1.378(18) . ?
C41 H41 0.9500 . ?
C42 C43 1.39(2) . ?
C42 C46 1.539(19) . ?
C43 C44 1.362(19) . ?
C43 H43 0.9500 . ?
C44 N6 1.346(17) . ?
C44 H44 0.9500 . ?
C45 O5 1.247(17) . ?
C45 O6 1.248(19) . ?
C46 O8 1.231(18) . ?
C46 O7 1.246(17) . ?
C47 C48 1.42(2) . ?
C47 C52 1.42(2) . ?
C48 C49 1.376(19) . ?
C48 H48 0.9500 . ?
C49 C50 1.39(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.40(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.398(19) . ?
C51 H51 0.9500 . ?
C52 C53 1.44(2) . ?
C53 N7 1.378(18) . ?
C53 C54 1.41(2) . ?
C54 C55 1.37(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.38(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.37(2) . ?
C56 H56 0.9500 . ?
C57 N7 1.354(19) . ?
C57 H57 0.9500 . ?
C58 C63 1.38(2) . ?
C58 C59 1.42(2) . ?
C59 C60 1.37(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.40(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.40(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.36(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.50(2) . ?
C64 N8 1.371(19) . ?
C64 C65 1.39(2) . ?
C65 C66 1.37(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.40(2) . ?
C66 H66 0.9500 . ?
C67 C68 1.36(2) . ?
C67 H67 0.9500 . ?
C68 N8 1.347(17) . ?
C68 H68 0.9500 . ?
O3 Er1 2.317(10) 1_655 ?
O1W H1WA 0.8505 . ?
O1W H1WB 0.8553 . ?
O3W H3WA 0.8503 . ?
O3W H3WB 0.8510 . ?
O2W H2WA 0.8525 . ?
O2W H2WB 0.8486 . ?
O4W H4WA 0.8549 . ?
O4W H4WB 0.8497 . ?
O4W' H5WA 0.8493 . ?
O4W' H5WB 0.8490 . ?
O9 C69 1.49(2) . ?
O9 H9A 0.8400 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
O10 C70 1.49(2) . ?
O10 H10C 0.8532 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O10' C70' 1.49(3) . ?
O10' H10E 0.8491 . ?
C70' H70D 0.9800 . ?
C70' H70E 0.9800 . ?
C70' H70F 0.9800 . ?
N9 O12 1.101(17) . ?
N9 O11 1.102(17) . ?
N9 O13 1.103(17) . ?
N10 O14 1.103(18) . ?
N10 O15 1.105(18) . ?
N10 O16 1.107(18) . ?
O6W O6W 1.38(12) 2_666 ?
O6W H6WA 0.8494 . ?
O6W H6WB 0.8488 . ?

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
O1 Er1 O5 94.0(4) . . ?
O1 Er1 O2W 166.7(6) . . ?
O5 Er1 O2W 84.4(6) . . ?
O1 Er1 O4W 116.1(7) . . ?
O5 Er1 O4W 130.0(7) . . ?
O2W Er1 O4W 74.2(9) . . ?
O1 Er1 O1W 90.4(5) . . ?
O5 Er1 O1W 148.6(4) . . ?
O2W Er1 O1W 84.3(6) . . ?
O4W Er1 O1W 74.0(7) . . ?
O1 Er1 O3 84.5(4) . 1_455 ?
O5 Er1 O3 75.0(4) . 1_455 ?
O2W Er1 O3 82.3(7) . 1_455 ?
O4W Er1 O3 142.1(7) . 1_455 ?
O1W Er1 O3 74.6(4) . 1_455 ?
O1 Er1 O3W 82.7(4) . . ?
O5 Er1 O3W 74.8(4) . . ?
O2W Er1 O3W 109.4(6) . . ?
O4W Er1 O3W 71.0(7) . . ?
O1W Er1 O3W 136.6(4) . . ?
O3 Er1 O3W 146.1(4) 1_455 . ?
O1 Er1 O4W' 78.6(6) . . ?
O5 Er1 O4W' 144.2(6) . . ?
O2W Er1 O4W' 110.2(8) . . ?
O1W Er1 O4W' 67.0(7) . . ?
O3 Er1 O4W' 137.6(6) 1_455 . ?
O3W Er1 O4W' 69.6(6) . . ?
C24 Ir1 C13 89.8(6) . . ?
C24 Ir1 N4 79.3(6) . . ?
C13 Ir1 N4 95.7(6) . . ?
C24 Ir1 N3 94.9(6) . . ?
C13 Ir1 N3 79.9(5) . . ?
N4 Ir1 N3 172.8(5) . . ?
C24 Ir1 N1 173.4(6) . . ?
C13 Ir1 N1 95.5(5) . . ?
N4 Ir1 N1 96.2(5) . . ?
N3 Ir1 N1 90.0(5) . . ?
C24 Ir1 N2 98.6(5) . . ?
C13 Ir1 N2 171.5(5) . . ?
N4 Ir1 N2 86.5(6) . . ?
N3 Ir1 N2 98.7(5) . . ?
N1 Ir1 N2 76.1(4) . . ?
C47 Ir2 N7 80.3(5) . . ?
C47 Ir2 C58 83.5(5) . . ?
N7 Ir2 C58 96.4(5) . . ?
C47 Ir2 N8 93.9(5) . . ?
N7 Ir2 N8 173.3(4) . . ?
C58 Ir2 N8 79.6(5) . . ?
C47 Ir2 N6 173.3(5) . . ?
N7 Ir2 N6 95.9(4) . . ?
C58 Ir2 N6 102.4(4) . . ?
N8 Ir2 N6 90.2(4) . . ?
C47 Ir2 N5 99.5(5) . . ?
N7 Ir2 N5 88.3(4) . . ?
C58 Ir2 N5 174.9(5) . . ?
N8 Ir2 N5 96.0(4) . . ?
N6 Ir2 N5 74.9(4) . . ?
N1 C1 C2 124.1(13) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 117.8(12) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C2 C3 C4 119.2(12) . . ?
C2 C3 C11 117.9(12) . . ?
C4 C3 C11 122.8(13) . . ?
C3 C4 C5 120.6(13) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 119.4(13) . . ?
N1 C5 C6 115.4(12) . . ?
C4 C5 C6 125.2(13) . . ?
N2 C6 C7 120.5(13) . . ?
N2 C6 C5 115.5(12) . . ?
C7 C6 C5 124.0(12) . . ?
C8 C7 C6 119.6(12) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C7 119.1(13) . . ?
C9 C8 C12 119.6(13) . . ?
C7 C8 C12 121.3(12) . . ?
C10 C9 C8 118.9(14) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N2 C10 C9 122.7(14) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
O2 C11 O1 127.4(13) . . ?
O2 C11 C3 116.5(13) . . ?
O1 C11 C3 116.1(13) . . ?
O4 C12 O3 125.2(12) . . ?
O4 C12 C8 117.6(12) . . ?
O3 C12 C8 117.2(12) . . ?
C18 C13 C14 117.3(13) . . ?
C18 C13 Ir1 114.8(10) . . ?
C14 C13 Ir1 127.8(11) . . ?
C15 C14 C13 121.0(16) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 121.0(16) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 119.9(15) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.8(16) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 120.8(14) . . ?
C13 C18 C19 115.2(13) . . ?
C17 C18 C19 124.0(15) . . ?
N3 C19 C20 121.3(15) . . ?
N3 C19 C18 112.4(13) . . ?
C20 C19 C18 126.3(15) . . ?
C19 C20 C21 119.7(17) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.2(18) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.1(17) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
N3 C23 C22 122.1(16) . . ?
N3 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C29 C24 C25 115.6(14) . . ?
C29 C24 Ir1 117.0(12) . . ?
C25 C24 Ir1 127.3(13) . . ?
C26 C25 C24 120.4(18) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 121.1(18) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.6(16) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 119.0(18) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C24 C29 C28 122.8(17) . . ?
C24 C29 C30 113.8(14) . . ?
C28 C29 C30 123.3(17) . . ?
N4 C30 C31 120.7(17) . . ?
N4 C30 C29 112.3(16) . . ?
C31 C30 C29 126.8(17) . . ?
C32 C31 C30 119(2) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 120(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 119(2) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C33 C34 N4 124.2(19) . . ?
C33 C34 H34 117.9 . . ?
N4 C34 H34 117.9 . . ?
C36 C35 N5 122.3(14) . . ?
C36 C35 H35 118.8 . . ?
N5 C35 H35 118.8 . . ?
C35 C36 C37 119.1(13) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C38 C37 C36 117.4(13) . . ?
C38 C37 C45 120.2(13) . . ?
C36 C37 C45 122.3(12) . . ?
C37 C38 C39 119.7(12) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
N5 C39 C38 120.2(12) . . ?
N5 C39 C40 117.0(12) . . ?
C38 C39 C40 122.8(11) . . ?
N6 C40 C41 120.6(12) . . ?
N6 C40 C39 114.6(11) . . ?
C41 C40 C39 124.7(12) . . ?
C42 C41 C40 120.6(13) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 117.8(12) . . ?
C41 C42 C46 122.0(12) . . ?
C43 C42 C46 120.2(12) . . ?
C44 C43 C42 119.1(13) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
N6 C44 C43 123.0(14) . . ?
N6 C44 H44 118.5 . . ?
C43 C44 H44 118.5 . . ?
O5 C45 O6 126.5(16) . . ?
O5 C45 C37 115.4(14) . . ?
O6 C45 C37 118.1(13) . . ?
O8 C46 O7 127.5(13) . . ?
O8 C46 C42 116.3(13) . . ?
O7 C46 C42 116.2(13) . . ?
C48 C47 C52 116.9(13) . . ?
C48 C47 Ir2 128.0(11) . . ?
C52 C47 Ir2 114.6(10) . . ?
C49 C48 C47 121.2(14) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C48 C49 C50 121.2(14) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C49 C50 C51 119.3(14) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?
C50 C51 C52 120.1(16) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C47 121.0(15) . . ?
C51 C52 C53 123.9(15) . . ?
C47 C52 C53 115.0(12) . . ?
N7 C53 C54 118.8(14) . . ?
N7 C53 C52 113.8(12) . . ?
C54 C53 C52 127.4(14) . . ?
C55 C54 C53 121.4(15) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C56 117.9(15) . . ?
C54 C55 H55 121.1 . . ?
C56 C55 H55 121.1 . . ?
C57 C56 C55 120.4(16) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
N7 C57 C56 122.0(14) . . ?
N7 C57 H57 119.0 . . ?
C56 C57 H57 119.0 . . ?
C63 C58 C59 116.3(14) . . ?
C63 C58 Ir2 116.0(11) . . ?
C59 C58 Ir2 127.5(11) . . ?
C60 C59 C58 120.1(15) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C61 121.9(16) . . ?
C59 C60 H60 119.1 . . ?
C61 C60 H60 119.1 . . ?
C60 C61 C62 118.3(15) . . ?
C60 C61 H61 120.9 . . ?
C62 C61 H61 120.9 . . ?
C63 C62 C61 118.7(15) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C62 C63 C58 124.6(15) . . ?
C62 C63 C64 121.2(14) . . ?
C58 C63 C64 114.0(13) . . ?
N8 C64 C65 120.4(14) . . ?
N8 C64 C63 113.2(12) . . ?
C65 C64 C63 126.2(14) . . ?
C66 C65 C64 120.6(16) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C67 118.6(14) . . ?
C65 C66 H66 120.7 . . ?
C67 C66 H66 120.7 . . ?
C68 C67 C66 118.7(14) . . ?
C68 C67 H67 120.6 . . ?
C66 C67 H67 120.6 . . ?
N8 C68 C67 123.6(13) . . ?
N8 C68 H68 118.2 . . ?
C67 C68 H68 118.2 . . ?
C1 N1 C5 118.5(11) . . ?
C1 N1 Ir1 125.2(9) . . ?
C5 N1 Ir1 116.3(9) . . ?
C10 N2 C6 119.1(12) . . ?
C10 N2 Ir1 124.4(10) . . ?
C6 N2 Ir1 116.2(9) . . ?
C19 N3 C23 117.7(13) . . ?
C19 N3 Ir1 117.6(10) . . ?
C23 N3 Ir1 124.6(11) . . ?
C34 N4 C30 116.6(16) . . ?
C34 N4 Ir1 125.8(12) . . ?
C30 N4 Ir1 117.5(12) . . ?
C39 N5 C35 121.2(13) . . ?
C39 N5 Ir2 116.7(9) . . ?
C35 N5 Ir2 122.1(9) . . ?
C40 N6 C44 118.8(12) . . ?
C40 N6 Ir2 116.5(8) . . ?
C44 N6 Ir2 124.5(9) . . ?
C57 N7 C53 119.2(12) . . ?
C57 N7 Ir2 124.5(9) . . ?
C53 N7 Ir2 116.1(10) . . ?
C68 N8 C64 118.0(11) . . ?
C68 N8 Ir2 125.2(9) . . ?
C64 N8 Ir2 116.7(9) . . ?
C11 O1 Er1 135.3(9) . . ?
C12 O3 Er1 140.0(9) . 1_655 ?
C45 O5 Er1 164.5(12) . . ?
Er1 O1W H1WA 110.6 . . ?
Er1 O1W H1WB 108.1 . . ?
H1WA O1W H1WB 109.7 . . ?
Er1 O3W H3WA 109.5 . . ?
Er1 O3W H3WB 109.0 . . ?
H3WA O3W H3WB 109.4 . . ?
Er1 O2W H2WA 113.1 . . ?
Er1 O2W H2WB 108.1 . . ?
H2WA O2W H2WB 109.5 . . ?
Er1 O4W H4WA 109.8 . . ?
Er1 O4W H4WB 109.3 . . ?
H4WA O4W H4WB 109.6 . . ?
Er1 O4W' H5WA 109.8 . . ?
Er1 O4W' H5WB 107.1 . . ?
H5WA O4W' H5WB 109.3 . . ?
C69 O9 H9A 109.5 . . ?
O9 C69 H69A 109.5 . . ?
O9 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
O9 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 O10 H10C 109.9 . . ?
O10 C70 H70A 109.5 . . ?
O10 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O10 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C70' O10' H10E 117.0 . . ?
O10' C70' H70D 109.5 . . ?
O10' C70' H70E 109.5 . . ?
H70D C70' H70E 109.5 . . ?
O10' C70' H70F 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
O12 N9 O11 119.2(12) . . ?
O12 N9 O13 119.0(12) . . ?
O11 N9 O13 119.0(12) . . ?
O14 N10 O15 118.6(14) . . ?
O14 N10 O16 118.7(14) . . ?
O15 N10 O16 118.3(13) . . ?
O6W O6W H6WA 49.7 2_666 . ?
O6W O6W H6WB 91.2 2_666 . ?
H6WA O6W H6WB 109.3 . . ?

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
N1 C1 C2 C3 7(2) . . . . ?
C1 C2 C3 C4 -4(2) . . . . ?
C1 C2 C3 C11 176.6(13) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C11 C3 C4 C5 178.1(13) . . . . ?
C3 C4 C5 N1 4(2) . . . . ?
C3 C4 C5 C6 -174.7(14) . . . . ?
N1 C5 C6 N2 -0.4(19) . . . . ?
C4 C5 C6 N2 178.3(14) . . . . ?
N1 C5 C6 C7 -178.8(14) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
N2 C6 C7 C8 2(2) . . . . ?
C5 C6 C7 C8 -179.5(14) . . . . ?
C6 C7 C8 C9 -2(2) . . . . ?
C6 C7 C8 C12 176.5(14) . . . . ?
C7 C8 C9 C10 2(2) . . . . ?
C12 C8 C9 C10 -177.1(14) . . . . ?
C8 C9 C10 N2 -1(3) . . . . ?
C2 C3 C11 O2 39.8(18) . . . . ?
C4 C3 C11 O2 -139.3(14) . . . . ?
C2 C3 C11 O1 -138.3(14) . . . . ?
C4 C3 C11 O1 42.6(19) . . . . ?
C9 C8 C12 O4 13(2) . . . . ?
C7 C8 C12 O4 -166.1(14) . . . . ?
C9 C8 C12 O3 -165.7(14) . . . . ?
C7 C8 C12 O3 16(2) . . . . ?
C18 C13 C14 C15 5(2) . . . . ?
Ir1 C13 C14 C15 -176.0(12) . . . . ?
C13 C14 C15 C16 -2(3) . . . . ?
C14 C15 C16 C17 -2(3) . . . . ?
C15 C16 C17 C18 3(3) . . . . ?
C14 C13 C18 C17 -4(2) . . . . ?
Ir1 C13 C18 C17 176.6(11) . . . . ?
C14 C13 C18 C19 176.3(12) . . . . ?
Ir1 C13 C18 C19 -2.8(16) . . . . ?
C16 C17 C18 C13 1(2) . . . . ?
C16 C17 C18 C19 179.8(15) . . . . ?
C13 C18 C19 N3 1.9(18) . . . . ?
C17 C18 C19 N3 -177.4(13) . . . . ?
C13 C18 C19 C20 -175.1(14) . . . . ?
C17 C18 C19 C20 6(2) . . . . ?
N3 C19 C20 C21 1(2) . . . . ?
C18 C19 C20 C21 177.7(15) . . . . ?
C19 C20 C21 C22 -1(3) . . . . ?
C20 C21 C22 C23 0(3) . . . . ?
C21 C22 C23 N3 0(3) . . . . ?
C29 C24 C25 C26 6(2) . . . . ?
Ir1 C24 C25 C26 -177.6(12) . . . . ?
C24 C25 C26 C27 -1(3) . . . . ?
C25 C26 C27 C28 -2(3) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C25 C24 C29 C28 -9(2) . . . . ?
Ir1 C24 C29 C28 174.5(12) . . . . ?
C25 C24 C29 C30 174.4(15) . . . . ?
Ir1 C24 C29 C30 -2.0(19) . . . . ?
C27 C28 C29 C24 6(2) . . . . ?
C27 C28 C29 C30 -177.7(17) . . . . ?
C24 C29 C30 N4 0(2) . . . . ?
C28 C29 C30 N4 -176.9(16) . . . . ?
C24 C29 C30 C31 -177(2) . . . . ?
C28 C29 C30 C31 6(3) . . . . ?
N4 C30 C31 C32 4(4) . . . . ?
C29 C30 C31 C32 -180(2) . . . . ?
C30 C31 C32 C33 -5(4) . . . . ?
C31 C32 C33 C34 4(4) . . . . ?
C32 C33 C34 N4 -3(4) . . . . ?
N5 C35 C36 C37 0(2) . . . . ?
C35 C36 C37 C38 0.4(19) . . . . ?
C35 C36 C37 C45 176.8(13) . . . . ?
C36 C37 C38 C39 0.3(19) . . . . ?
C45 C37 C38 C39 -176.2(12) . . . . ?
C37 C38 C39 N5 -1(2) . . . . ?
C37 C38 C39 C40 179.3(12) . . . . ?
N5 C39 C40 N6 -5.1(17) . . . . ?
C38 C39 C40 N6 174.6(12) . . . . ?
N5 C39 C40 C41 175.5(12) . . . . ?
C38 C39 C40 C41 -5(2) . . . . ?
N6 C40 C41 C42 1.0(19) . . . . ?
C39 C40 C41 C42 -179.6(12) . . . . ?
C40 C41 C42 C43 -3.0(19) . . . . ?
C40 C41 C42 C46 176.0(12) . . . . ?
C41 C42 C43 C44 4(2) . . . . ?
C46 C42 C43 C44 -175.1(12) . . . . ?
C42 C43 C44 N6 -3(2) . . . . ?
C38 C37 C45 O5 178.4(12) . . . . ?
C36 C37 C45 O5 2.0(19) . . . . ?
C38 C37 C45 O6 -1(2) . . . . ?
C36 C37 C45 O6 -177.2(14) . . . . ?
C41 C42 C46 O8 1.8(19) . . . . ?
C43 C42 C46 O8 -179.1(13) . . . . ?
C41 C42 C46 O7 -176.8(13) . . . . ?
C43 C42 C46 O7 2.2(19) . . . . ?
C52 C47 C48 C49 -6(2) . . . . ?
Ir2 C47 C48 C49 -178.3(12) . . . . ?
C47 C48 C49 C50 5(2) . . . . ?
C48 C49 C50 C51 -2(3) . . . . ?
C49 C50 C51 C52 1(3) . . . . ?
C50 C51 C52 C47 -2(3) . . . . ?
C50 C51 C52 C53 -178.1(16) . . . . ?
C48 C47 C52 C51 5(2) . . . . ?
Ir2 C47 C52 C51 178.0(12) . . . . ?
C48 C47 C52 C53 -178.9(13) . . . . ?
Ir2 C47 C52 C53 -5.8(17) . . . . ?
C51 C52 C53 N7 -179.9(15) . . . . ?
C47 C52 C53 N7 4(2) . . . . ?
C51 C52 C53 C54 -1(3) . . . . ?
C47 C52 C53 C54 -176.7(15) . . . . ?
N7 C53 C54 C55 -1(3) . . . . ?
C52 C53 C54 C55 -179.8(17) . . . . ?
C53 C54 C55 C56 -3(3) . . . . ?
C54 C55 C56 C57 4(3) . . . . ?
C55 C56 C57 N7 0(3) . . . . ?
C63 C58 C59 C60 -4(2) . . . . ?
Ir2 C58 C59 C60 -177.8(11) . . . . ?
C58 C59 C60 C61 3(2) . . . . ?
C59 C60 C61 C62 -1(2) . . . . ?
C60 C61 C62 C63 -1(2) . . . . ?
C61 C62 C63 C58 0(2) . . . . ?
C61 C62 C63 C64 -175.4(13) . . . . ?
C59 C58 C63 C62 2(2) . . . . ?
Ir2 C58 C63 C62 176.8(11) . . . . ?
C59 C58 C63 C64 178.0(12) . . . . ?
Ir2 C58 C63 C64 -7.3(15) . . . . ?
C62 C63 C64 N8 -177.4(12) . . . . ?
C58 C63 C64 N8 6.5(17) . . . . ?
C62 C63 C64 C65 7(2) . . . . ?
C58 C63 C64 C65 -168.8(14) . . . . ?
N8 C64 C65 C66 2(2) . . . . ?
C63 C64 C65 C66 176.8(14) . . . . ?
C64 C65 C66 C67 -1(2) . . . . ?
C65 C66 C67 C68 1(2) . . . . ?
C66 C67 C68 N8 -2(2) . . . . ?
C2 C1 N1 C5 -4(2) . . . . ?
C2 C1 N1 Ir1 178.8(11) . . . . ?
C4 C5 N1 C1 -1(2) . . . . ?
C6 C5 N1 C1 177.4(13) . . . . ?
C4 C5 N1 Ir1 175.8(10) . . . . ?
C6 C5 N1 Ir1 -5.4(16) . . . . ?
C9 C10 N2 C6 1(2) . . . . ?
C9 C10 N2 Ir1 174.6(12) . . . . ?
C7 C6 N2 C10 -2(2) . . . . ?
C5 C6 N2 C10 179.8(14) . . . . ?
C7 C6 N2 Ir1 -175.6(11) . . . . ?
C5 C6 N2 Ir1 5.9(17) . . . . ?
C20 C19 N3 C23 0(2) . . . . ?
C18 C19 N3 C23 -177.7(12) . . . . ?
C20 C19 N3 Ir1 177.0(11) . . . . ?
C18 C19 N3 Ir1 -0.1(15) . . . . ?
C22 C23 N3 C19 0(2) . . . . ?
C22 C23 N3 Ir1 -177.5(12) . . . . ?
C33 C34 N4 C30 2(3) . . . . ?
C33 C34 N4 Ir1 179.9(19) . . . . ?
C31 C30 N4 C34 -3(3) . . . . ?
C29 C30 N4 C34 -179.7(17) . . . . ?
C31 C30 N4 Ir1 179.4(17) . . . . ?
C29 C30 N4 Ir1 3(2) . . . . ?
C38 C39 N5 C35 1.0(19) . . . . ?
C40 C39 N5 C35 -179.3(12) . . . . ?
C38 C39 N5 Ir2 -178.2(9) . . . . ?
C40 C39 N5 Ir2 1.4(15) . . . . ?
C36 C35 N5 C39 0(2) . . . . ?
C36 C35 N5 Ir2 178.9(11) . . . . ?
C41 C40 N6 C44 0.2(18) . . . . ?
C39 C40 N6 C44 -179.3(11) . . . . ?
C41 C40 N6 Ir2 -174.3(9) . . . . ?
C39 C40 N6 Ir2 6.2(14) . . . . ?
C43 C44 N6 C40 1(2) . . . . ?
C43 C44 N6 Ir2 174.9(10) . . . . ?
C56 C57 N7 C53 -4(2) . . . . ?
C56 C57 N7 Ir2 -179.5(12) . . . . ?
C54 C53 N7 C57 4(2) . . . . ?
C52 C53 N7 C57 -176.5(14) . . . . ?
C54 C53 N7 Ir2 -179.8(12) . . . . ?
C52 C53 N7 Ir2 -0.5(17) . . . . ?
C67 C68 N8 C64 3.1(19) . . . . ?
C67 C68 N8 Ir2 -172.4(10) . . . . ?
C65 C64 N8 C68 -3.0(19) . . . . ?
C63 C64 N8 C68 -178.6(11) . . . . ?
C65 C64 N8 Ir2 172.8(11) . . . . ?
C63 C64 N8 Ir2 -2.7(14) . . . . ?
O2 C11 O1 Er1 -94.2(18) . . . . ?
C3 C11 O1 Er1 83.7(15) . . . . ?
O4 C12 O3 Er1 2(2) . . . 1_655 ?
C8 C12 O3 Er1 -179.5(10) . . . 1_655 ?
O6 C45 O5 Er1 -7(5) . . . . ?
C37 C45 O5 Er1 173(3) . . . . ?

_refine_diff_density_max         4.863
_refine_diff_density_min         -6.940
_refine_diff_density_rms         0.278

_shelxl_version_number           2014-3



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1956649'
loop_
_audit_author_name
_audit_author_address
'Kun Fan'
; School of Chemistry and Chemical Engineering , Nanjing University     
China
;
_audit_update_record             
;
2019-11-09 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C136 H97 Ir4 N16 O21 Yb2), 2(N0.50 O1.50), 2(N0.50 O1.50), 8(C H4 O), 2(H2 O), 2(H O0.50), 2(H O0.50), 2(H O0.50)'
_chemical_formula_sum            'C280 H236 Ir8 N34 O61 Yb4'
_chemical_formula_weight         7282.77

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'
Yb Yb -0.3850 5.5486 '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'

_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                   36.569(3)
_cell_length_b                   8.6347(5)
_cell_length_c                   43.991(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.317(2)
_cell_angle_gamma                90
_cell_volume                     12850.4(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9799
_cell_measurement_theta_min      2.439
_cell_measurement_theta_max      26.324

_exptl_crystal_description       'rectangular block'
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_F_000             7076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.653
_shelx_estimated_absorpt_T_min   0.369
_shelx_estimated_absorpt_T_max   0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94087
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.127
_diffrn_reflns_theta_max         25.452
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23778
_reflns_number_gt                20222
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0867P)²+730.0000P] 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         23778
_refine_ls_number_parameters     1798
_refine_ls_number_restraints     898
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0844
_refine_ls_wR_factor_ref         0.2036
_refine_ls_wR_factor_gt          0.1952
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.063
_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
Yb1 Yb 0.80571(2) 0.18077(7) 0.76378(2) 0.01923(16) Uani 1 1 d . . . . .
Yb2 Yb 0.67876(2) -0.79900(7) 0.74468(2) 0.01978(16) Uani 1 1 d . . . . .
Ir1 Ir 1.02372(2) 0.50666(6) 0.85734(2) 0.01545(14) Uani 1 1 d . . . . .
Ir2 Ir 0.70314(2) 0.65555(6) 0.58101(2) 0.01570(14) Uani 1 1 d . . . . .
Ir3 Ir 0.80422(2) -0.40277(7) 0.92762(2) 0.01892(15) Uani 1 1 d . . . . .
Ir4 Ir 0.46690(2) -0.45295(7) 0.63061(2) 0.02033(15) Uani 1 1 d . . . . .
C1 C 0.9619(4) 0.2899(16) 0.8657(3) 0.018(3) Uani 1 1 d . . . . .
H1 H 0.984289 0.226743 0.876874 0.021 Uiso 1 1 calc R U . . .
C2 C 0.9261(5) 0.2387(19) 0.8636(4) 0.025(4) Uani 1 1 d . . . . .
H2 H 0.923976 0.144811 0.874048 0.030 Uiso 1 1 calc R U . . .
C3 C 0.8921(4) 0.3243(17) 0.8458(4) 0.017(3) Uani 1 1 d . . . . .
C4 C 0.8978(4) 0.4646(15) 0.8325(3) 0.015(3) Uani 1 1 d . . . . .
H4 H 0.875734 0.525979 0.819926 0.018 Uiso 1 1 calc R U . . .
C5 C 0.9354(4) 0.5140(17) 0.8377(3) 0.016(3) Uani 1 1 d . . . . .
C6 C 0.9449(4) 0.6699(18) 0.8270(4) 0.019(3) Uani 1 1 d . U . . .
C7 C 0.9165(5) 0.7804(17) 0.8106(3) 0.019(3) Uani 1 1 d . U . . .
H7 H 0.889036 0.758742 0.803594 0.023 Uiso 1 1 calc R U . . .
C8 C 0.9301(5) 0.9242(18) 0.8050(4) 0.022(3) Uani 1 1 d . U . . .
C9 C 0.9693(5) 0.9554(17) 0.8147(4) 0.020(3) Uani 1 1 d . U . . .
H9 H 0.978261 1.054416 0.811084 0.024 Uiso 1 1 calc R U . . .
C10 C 0.9962(5) 0.8376(17) 0.8303(3) 0.018(3) Uani 1 1 d . U . . .
H10 H 1.023734 0.857431 0.837116 0.022 Uiso 1 1 calc R U . . .
C11 C 0.8522(4) 0.2646(17) 0.8423(4) 0.019(3) Uani 1 1 d . . . . .
C12 C 0.9008(5) 1.0513(18) 0.7870(4) 0.024(4) Uani 1 1 d . . . . .
C13 C 0.9881(5) 0.3545(18) 0.7908(4) 0.026(4) Uani 1 1 d . . . . .
H13 H 0.965759 0.337230 0.796356 0.032 Uiso 1 1 calc R U . . .
C14 C 0.9879(7) 0.290(2) 0.7615(4) 0.042(5) Uani 1 1 d . . . . .
H14 H 0.965782 0.234121 0.746926 0.050 Uiso 1 1 calc R U . . .
C15 C 1.0211(8) 0.312(2) 0.7550(5) 0.052(6) Uani 1 1 d . . . . .
H15 H 1.023310 0.263555 0.736420 0.062 Uiso 1 1 calc R U . . .
C16 C 1.0513(7) 0.404(2) 0.7748(5) 0.044(5) Uani 1 1 d . . . . .
H16 H 1.073108 0.424393 0.768651 0.053 Uiso 1 1 calc R U . . .
C17 C 1.0510(5) 0.4685(19) 0.8036(4) 0.028(4) Uani 1 1 d . . . . .
C18 C 1.0802(5) 0.5608(16) 0.8272(4) 0.022(2) Uani 1 1 d . U . . .
C19 C 1.1138(5) 0.6177(19) 0.8224(5) 0.034(3) Uani 1 1 d . U . . .
H19 H 1.117409 0.596164 0.802560 0.041 Uiso 1 1 calc R U . . .
C20 C 1.1415(5) 0.7047(18) 0.8467(5) 0.033(3) Uani 1 1 d . U . . .
H20 H 1.163308 0.748117 0.843002 0.040 Uiso 1 1 calc R U . . .
C21 C 1.1375(5) 0.7287(19) 0.8762(5) 0.035(3) Uani 1 1 d . U . . .
H21 H 1.157298 0.784860 0.893074 0.041 Uiso 1 1 calc R U . . .
C22 C 1.1048(5) 0.6718(18) 0.8817(4) 0.027(3) Uani 1 1 d . U . . .
H22 H 1.102559 0.689223 0.902246 0.033 Uiso 1 1 calc R U . . .
C23 C 1.0750(5) 0.5884(18) 0.8569(4) 0.025(3) Uani 1 1 d . U . . .
C24 C 1.0253(5) 0.696(2) 0.9151(5) 0.034(4) Uani 1 1 d . . . . .
H24 H 1.012476 0.772807 0.899133 0.041 Uiso 1 1 calc R U . . .
C25 C 1.0326(6) 0.726(3) 0.9477(4) 0.041(5) Uani 1 1 d . . . . .
H25 H 1.025201 0.821639 0.954405 0.049 Uiso 1 1 calc R U . . .
C26 C 1.0513(6) 0.610(3) 0.9704(5) 0.051(6) Uani 1 1 d . . . . .
H26 H 1.056965 0.627218 0.993065 0.061 Uiso 1 1 calc R U . . .
C27 C 1.0614(5) 0.475(2) 0.9605(4) 0.030(4) Uani 1 1 d . . . . .
H27 H 1.073164 0.395282 0.976095 0.036 Uiso 1 1 calc R U . . .
C28 C 1.0546(4) 0.450(2) 0.9278(4) 0.025(4) Uani 1 1 d . . . . .
C29 C 1.0641(4) 0.3130(18) 0.9139(4) 0.020(3) Uani 1 1 d . . . . .
C30 C 1.0834(5) 0.183(2) 0.9324(4) 0.035(4) Uani 1 1 d . . . . .
H30 H 1.089897 0.181300 0.955487 0.042 Uiso 1 1 calc R U . . .
C31 C 1.0926(5) 0.060(2) 0.9170(5) 0.034(4) Uani 1 1 d . . . . .
H31 H 1.105691 -0.027844 0.929446 0.041 Uiso 1 1 calc R U . . .
C32 C 1.0829(6) 0.062(2) 0.8826(5) 0.042(5) Uani 1 1 d . . . . .
H32 H 1.089486 -0.023499 0.872160 0.050 Uiso 1 1 calc R U . . .
C33 C 1.0640(5) 0.187(2) 0.8646(4) 0.029(4) Uani 1 1 d . . . . .
H33 H 1.057716 0.187024 0.841572 0.034 Uiso 1 1 calc R U . . .
C34 C 1.0535(4) 0.3179(15) 0.8797(3) 0.016(3) Uani 1 1 d . . . . .
C35 C 0.7370(5) 0.3283(18) 0.6031(4) 0.022(3) Uani 1 1 d . . . . .
H35 H 0.733896 0.316059 0.580790 0.027 Uiso 1 1 calc R U . . .
C36 C 0.7546(4) 0.2082(17) 0.6250(3) 0.016(3) Uani 1 1 d . . . . .
H36 H 0.763567 0.116963 0.617917 0.019 Uiso 1 1 calc R U . . .
C37 C 0.7585(4) 0.2264(17) 0.6575(3) 0.016(3) Uani 1 1 d . . . . .
C38 C 0.7451(4) 0.3593(16) 0.6669(4) 0.017(3) Uani 1 1 d . . . . .
H38 H 0.747645 0.372508 0.689065 0.020 Uiso 1 1 calc R U . . .
C39 C 0.7277(4) 0.4747(17) 0.6438(3) 0.015(3) Uani 1 1 d . . . . .
C40 C 0.7135(4) 0.6261(17) 0.6515(3) 0.016(3) Uani 1 1 d . . . . .
C41 C 0.7072(5) 0.6485(17) 0.6798(4) 0.021(3) Uani 1 1 d . . . . .
H41 H 0.710180 0.566399 0.694929 0.025 Uiso 1 1 calc R U . . .
C42 C 0.6958(4) 0.8005(16) 0.6858(4) 0.016(3) Uani 1 1 d . U . . .
C43 C 0.6912(4) 0.9160(16) 0.6628(4) 0.015(3) Uani 1 1 d . . . . .
H43 H 0.685361 1.019303 0.666881 0.019 Uiso 1 1 calc R U . . .
C44 C 0.6954(5) 0.8772(18) 0.6339(4) 0.022(3) Uani 1 1 d . . . . .
H44 H 0.690914 0.955343 0.617622 0.026 Uiso 1 1 calc R U . . .
C45 C 0.7786(4) 0.1007(18) 0.6820(4) 0.019(3) Uani 1 1 d . . . . .
C46 C 0.6860(4) 0.8321(15) 0.7156(3) 0.016(2) Uani 1 1 d . U . . .
C47 C 0.7042(5) 0.5693(17) 0.5389(4) 0.021(3) Uani 1 1 d . U . . .
C48 C 0.6727(5) 0.5028(18) 0.5122(4) 0.024(3) Uani 1 1 d . U . . .
H48 H 0.647096 0.497312 0.512975 0.029 Uiso 1 1 calc R U . . .
C49 C 0.6787(5) 0.446(2) 0.4854(4) 0.032(3) Uani 1 1 d . U . . .
H49 H 0.656931 0.404694 0.467569 0.039 Uiso 1 1 calc R U . . .
C50 C 0.7148(5) 0.448(2) 0.4835(4) 0.032(3) Uani 1 1 d . U . . .
H50 H 0.718531 0.400696 0.465387 0.038 Uiso 1 1 calc R U . . .
C51 C 0.7459(5) 0.5176(19) 0.5080(4) 0.026(3) Uani 1 1 d . U . . .
H51 H 0.771064 0.522013 0.506313 0.031 Uiso 1 1 calc R U . . .
C52 C 0.7409(5) 0.5825(18) 0.5354(4) 0.023(3) Uani 1 1 d . U . . .
C53 C 0.7714(5) 0.6616(18) 0.5623(4) 0.022(3) Uani 1 1 d . . . . .
C54 C 0.8076(6) 0.701(2) 0.5622(4) 0.035(4) Uani 1 1 d . . . . .
H54 H 0.814664 0.673209 0.544201 0.042 Uiso 1 1 calc R U . . .
C55 C 0.8337(6) 0.781(2) 0.5886(5) 0.043(5) Uani 1 1 d . . . . .
H55 H 0.859032 0.809319 0.589071 0.052 Uiso 1 1 calc R U . . .
C56 C 0.8225(5) 0.8220(19) 0.6146(4) 0.031(4) Uani 1 1 d . . . . .
H56 H 0.840060 0.876488 0.633177 0.037 Uiso 1 1 calc R U . . .
C57 C 0.7855(5) 0.7808(16) 0.6126(4) 0.021(3) Uani 1 1 d . . . . .
H57 H 0.777873 0.806024 0.630346 0.026 Uiso 1 1 calc R U . . .
C58 C 0.6805(4) 0.8504(17) 0.5564(3) 0.018(2) Uani 1 1 d . U . . .
C59 C 0.6991(5) 0.9723(18) 0.5486(4) 0.023(3) Uani 1 1 d . U . . .
H59 H 0.727115 0.969998 0.555510 0.027 Uiso 1 1 calc R U . . .
C60 C 0.6784(5) 1.1013(19) 0.5306(4) 0.028(3) Uani 1 1 d . U . . .
H60 H 0.692099 1.184524 0.525572 0.034 Uiso 1 1 calc R U . . .
C61 C 0.6392(5) 1.1047(19) 0.5209(4) 0.031(3) Uani 1 1 d . U . . .
H61 H 0.625037 1.191025 0.508642 0.037 Uiso 1 1 calc R U . . .
C62 C 0.6184(5) 0.9862(18) 0.5282(4) 0.025(3) Uani 1 1 d . U . . .
H62 H 0.590576 0.993182 0.521700 0.030 Uiso 1 1 calc R U . . .
C63 C 0.6385(4) 0.8576(17) 0.5449(3) 0.018(3) Uani 1 1 d . U . . .
C64 C 0.6184(5) 0.7239(19) 0.5537(4) 0.023(3) Uani 1 1 d . U . . .
C65 C 0.5786(5) 0.706(2) 0.5452(4) 0.030(3) Uani 1 1 d . U . . .
H65 H 0.560631 0.783193 0.532974 0.036 Uiso 1 1 calc R U . . .
C66 C 0.5656(5) 0.578(2) 0.5544(5) 0.036(3) Uani 1 1 d . U . . .
H66 H 0.538001 0.567346 0.549241 0.043 Uiso 1 1 calc R U . . .
C67 C 0.5906(5) 0.460(2) 0.5712(4) 0.031(3) Uani 1 1 d . U . . .
H67 H 0.581123 0.367407 0.577314 0.037 Uiso 1 1 calc R U . . .
C68 C 0.6298(5) 0.485(2) 0.5785(4) 0.028(3) Uani 1 1 d . U . . .
H68 H 0.647783 0.407004 0.590588 0.033 Uiso 1 1 calc R U . . .
C69 C 0.8086(5) -0.1774(19) 0.8748(4) 0.024(4) Uani 1 1 d . . . . .
H69 H 0.816120 -0.104103 0.892182 0.029 Uiso 1 1 calc R U . . .
C70 C 0.8078(4) -0.1312(17) 0.8440(4) 0.020(3) Uani 1 1 d . . . . .
H70 H 0.812202 -0.026251 0.839809 0.024 Uiso 1 1 calc R U . . .
C71 C 0.8005(5) -0.2431(18) 0.8199(3) 0.020(3) Uani 1 1 d . U . . .
C72 C 0.7892(5) -0.3942(17) 0.8258(4) 0.019(3) Uani 1 1 d . . . . .
H72 H 0.782337 -0.471435 0.809183 0.023 Uiso 1 1 calc R U . . .
C73 C 0.7883(5) -0.4251(17) 0.8558(3) 0.019(3) Uani 1 1 d . . . . .
C74 C 0.7742(4) -0.5737(17) 0.8643(3) 0.017(2) Uani 1 1 d . U . . .
C75 C 0.7528(4) -0.6835(18) 0.8405(4) 0.020(3) Uani 1 1 d . U . . .
H75 H 0.747652 -0.664055 0.817974 0.024 Uiso 1 1 calc R U . . .
C76 C 0.7393(4) -0.8194(18) 0.8493(3) 0.018(3) Uani 1 1 d . U . . .
C77 C 0.7487(5) -0.8438(18) 0.8826(4) 0.022(3) Uani 1 1 d . U . . .
H77 H 0.741836 -0.938325 0.890166 0.027 Uiso 1 1 calc R U . . .
C78 C 0.7683(4) -0.7287(18) 0.9048(4) 0.020(3) Uani 1 1 d . U . . .
H78 H 0.773159 -0.744042 0.927351 0.024 Uiso 1 1 calc R U . . .
C79 C 0.8024(5) -0.1989(18) 0.7877(4) 0.022(3) Uani 1 1 d . U . . .
C80 C 0.7136(5) -0.9309(18) 0.8246(4) 0.022(3) Uani 1 1 d . . . . .
C81 C 0.8302(5) -0.2122(19) 0.9529(4) 0.023(2) Uani 1 1 d . U . . .
C82 C 0.8112(5) -0.0899(19) 0.9615(4) 0.025(3) Uani 1 1 d . U . . .
H82 H 0.783481 -0.093992 0.956376 0.030 Uiso 1 1 calc R U . . .
C83 C 0.8333(6) 0.040(2) 0.9779(4) 0.031(3) Uani 1 1 d . U . . .
H83 H 0.820487 0.123372 0.983872 0.038 Uiso 1 1 calc R U . . .
C84 C 0.8742(6) 0.047(2) 0.9854(4) 0.037(3) Uani 1 1 d . U . . .
H84 H 0.889072 0.133795 0.996679 0.045 Uiso 1 1 calc R U . . .
C85 C 0.8926(6) -0.072(2) 0.9766(4) 0.034(3) Uani 1 1 d . U . . .
H85 H 0.920057 -0.067416 0.980992 0.041 Uiso 1 1 calc R U . . .
C86 C 0.8699(5) -0.205(2) 0.9605(4) 0.025(3) Uani 1 1 d . U . . .
C87 C 0.8885(5) -0.338(2) 0.9510(4) 0.026(4) Uani 1 1 d . . . . .
C88 C 0.9282(5) -0.355(2) 0.9573(4) 0.035(4) Uani 1 1 d . . . . .
H88 H 0.946225 -0.274908 0.968126 0.042 Uiso 1 1 calc R U . . .
C89 C 0.9418(6) -0.491(2) 0.9478(5) 0.039(5) Uani 1 1 d . . . . .
H89 H 0.968771 -0.503775 0.950876 0.047 Uiso 1 1 calc R U . . .
C90 C 0.9133(6) -0.608(3) 0.9334(5) 0.043(5) Uani 1 1 d . . . . .
H90 H 0.921405 -0.704904 0.927658 0.052 Uiso 1 1 calc R U . . .
C91 C 0.8751(5) -0.584(2) 0.9278(4) 0.033(4) Uani 1 1 d . . . . .
H91 H 0.856555 -0.662960 0.917176 0.039 Uiso 1 1 calc R U . . .
C92 C 0.8043(5) -0.489(2) 0.9704(4) 0.028(3) Uani 1 1 d . U . . .
C93 C 0.8357(6) -0.559(2) 0.9950(4) 0.032(3) Uani 1 1 d . U . . .
H93 H 0.860368 -0.569564 0.992647 0.038 Uiso 1 1 calc R U . . .
C94 C 0.8314(6) -0.615(2) 1.0242(4) 0.037(3) Uani 1 1 d . U . . .
H94 H 0.852419 -0.666094 1.041029 0.045 Uiso 1 1 calc R U . . .
C95 C 0.7962(6) -0.591(2) 1.0269(4) 0.040(3) Uani 1 1 d . U . . .
H95 H 0.793260 -0.624886 1.046351 0.048 Uiso 1 1 calc R U . . .
C96 C 0.7646(6) -0.521(2) 1.0034(4) 0.035(3) Uani 1 1 d . U . . .
H96 H 0.740160 -0.511409 1.006126 0.042 Uiso 1 1 calc R U . . .
C97 C 0.7688(5) -0.4645(19) 0.9753(4) 0.028(3) Uani 1 1 d . U . . .
C98 C 0.7376(5) -0.3787(18) 0.9490(4) 0.024(3) Uani 1 1 d . U . . .
C99 C 0.7027(5) -0.3258(19) 0.9504(4) 0.026(3) Uani 1 1 d . U . . .
H99 H 0.696217 -0.350090 0.968770 0.031 Uiso 1 1 calc R U . . .
C100 C 0.6775(5) -0.238(2) 0.9252(4) 0.029(3) Uani 1 1 d . U . . .
H100 H 0.653397 -0.201563 0.925958 0.035 Uiso 1 1 calc R U . . .
C101 C 0.6874(5) -0.205(2) 0.8992(4) 0.033(3) Uani 1 1 d . U . . .
H101 H 0.670309 -0.144041 0.881554 0.039 Uiso 1 1 calc R U . . .
C102 C 0.7221(5) -0.259(2) 0.8986(4) 0.030(3) Uani 1 1 d . U . . .
H102 H 0.727692 -0.240321 0.879577 0.036 Uiso 1 1 calc R U . . .
C103 C 0.5342(4) -0.6719(17) 0.6311(3) 0.017(2) Uani 1 1 d . U . . .
H103 H 0.513354 -0.738421 0.618244 0.021 Uiso 1 1 calc R U . . .
C104 C 0.5725(4) -0.7198(18) 0.6384(3) 0.019(3) Uani 1 1 d . U . . .
H104 H 0.577710 -0.813510 0.629507 0.023 Uiso 1 1 calc R U . . .
C105 C 0.6032(4) -0.6297(18) 0.6589(3) 0.017(2) Uani 1 1 d . U . . .
C106 C 0.5954(5) -0.4900(19) 0.6697(4) 0.023(3) Uani 1 1 d . U . . .
H106 H 0.616223 -0.426383 0.683647 0.027 Uiso 1 1 calc R U . . .
C107 C 0.5561(5) -0.4436(18) 0.6596(3) 0.019(3) Uani 1 1 d . U . . .
C108 C 0.5435(4) -0.2899(17) 0.6679(4) 0.019(3) Uani 1 1 d . U . . .
C109 C 0.5695(4) -0.1761(17) 0.6854(3) 0.018(3) Uani 1 1 d . U . . .
H109 H 0.597144 -0.195032 0.694353 0.022 Uiso 1 1 calc R U . . .
C110 C 0.5545(4) -0.0324(17) 0.6897(4) 0.020(3) Uani 1 1 d . U . . .
C111 C 0.5149(5) -0.0066(18) 0.6777(4) 0.025(3) Uani 1 1 d . U . . .
H111 H 0.504762 0.089491 0.681515 0.031 Uiso 1 1 calc R U . . .
C112 C 0.4892(4) -0.1241(17) 0.6596(4) 0.022(3) Uani 1 1 d . U . . .
H112 H 0.461525 -0.106246 0.650359 0.027 Uiso 1 1 calc R U . . .
C113 C 0.6449(4) -0.6868(18) 0.6671(4) 0.021(2) Uani 1 1 d . U . . .
C114 C 0.5823(4) 0.0957(17) 0.7100(3) 0.017(3) Uani 1 1 d . . . . .
C115 C 0.4382(4) -0.6449(17) 0.6061(4) 0.019(3) Uani 1 1 d . . . . .
C116 C 0.4277(5) -0.7742(19) 0.6203(5) 0.033(4) Uani 1 1 d . . . . .
H116 H 0.431619 -0.774578 0.642936 0.040 Uiso 1 1 calc R U . . .
C117 C 0.4116(6) -0.902(2) 0.6006(5) 0.043(5) Uani 1 1 d . . . . .
H117 H 0.404800 -0.990475 0.610031 0.052 Uiso 1 1 calc R U . . .
C118 C 0.4051(5) -0.903(2) 0.5677(5) 0.038(5) Uani 1 1 d . . . . .
H118 H 0.393790 -0.991393 0.554609 0.045 Uiso 1 1 calc R U . . .
C119 C 0.4152(6) -0.777(2) 0.5541(5) 0.038(5) Uani 1 1 d . . . . .
H119 H 0.410450 -0.777770 0.531299 0.045 Uiso 1 1 calc R U . . .
C120 C 0.4326(5) -0.6445(18) 0.5733(4) 0.023(3) Uani 1 1 d . . . . .
C121 C 0.4439(5) -0.505(2) 0.5606(4) 0.028(3) Uani 1 1 d . U . . .
C122 C 0.4391(5) -0.479(2) 0.5281(5) 0.035(3) Uani 1 1 d . U . . .
H122 H 0.427732 -0.557020 0.512031 0.042 Uiso 1 1 calc R U . . .
C123 C 0.4508(5) -0.341(2) 0.5193(5) 0.037(3) Uani 1 1 d . U . . .
H123 H 0.446888 -0.321998 0.496977 0.044 Uiso 1 1 calc R U . . .
C124 C 0.4687(5) -0.229(2) 0.5436(5) 0.036(3) Uani 1 1 d . U . . .
H124 H 0.476896 -0.131247 0.538281 0.043 Uiso 1 1 calc R U . . .
C125 C 0.4738(5) -0.266(2) 0.5751(4) 0.033(3) Uani 1 1 d . U . . .
H125 H 0.486673 -0.192258 0.591793 0.040 Uiso 1 1 calc R U . . .
C126 C 0.4139(5) -0.362(2) 0.6242(5) 0.033(3) Uani 1 1 d . U . . .
C127 C 0.3869(5) -0.290(2) 0.5966(5) 0.038(3) Uani 1 1 d . U . . .
H127 H 0.392068 -0.283234 0.577096 0.046 Uiso 1 1 calc R U . . .
C128 C 0.3519(5) -0.228(2) 0.5975(6) 0.042(3) Uani 1 1 d . U . . .
H128 H 0.333498 -0.180780 0.578204 0.050 Uiso 1 1 calc R U . . .
C129 C 0.3436(5) -0.232(2) 0.6247(6) 0.044(3) Uani 1 1 d . U . . .
H129 H 0.320213 -0.184629 0.624652 0.053 Uiso 1 1 calc R U . . .
C130 C 0.3685(6) -0.305(2) 0.6523(6) 0.044(3) Uani 1 1 d . U . . .
H130 H 0.362179 -0.308895 0.671347 0.052 Uiso 1 1 calc R U . . .
C131 C 0.4039(5) -0.376(2) 0.6526(5) 0.037(3) Uani 1 1 d . U . . .
C132 C 0.4327(7) -0.454(3) 0.6800(6) 0.051(6) Uani 1 1 d . . . . .
C133 C 0.4277(8) -0.494(3) 0.7088(6) 0.066(7) Uani 1 1 d . . . . .
H133 H 0.404679 -0.461646 0.712110 0.079 Uiso 1 1 calc R U . . .
C134 C 0.4550(11) -0.578(4) 0.7317(7) 0.090(10) Uani 1 1 d . . . . .
H134 H 0.451139 -0.604457 0.751264 0.108 Uiso 1 1 calc R U . . .
C135 C 0.4892(8) -0.628(3) 0.7277(5) 0.054(6) Uani 1 1 d . . . . .
H135 H 0.509159 -0.684823 0.744315 0.065 Uiso 1 1 calc R U . . .
C136 C 0.4924(6) -0.592(2) 0.6984(5) 0.044(5) Uani 1 1 d . . . . .
H136 H 0.515098 -0.625151 0.694681 0.053 Uiso 1 1 calc R U . . .
N1 N 0.9676(4) 0.4224(14) 0.8533(3) 0.019(3) Uani 1 1 d . . . . .
N2 N 0.9842(3) 0.6976(13) 0.8358(3) 0.016(2) Uani 1 1 d . U . . .
N3 N 1.0180(4) 0.4389(14) 0.8116(3) 0.021(3) Uani 1 1 d . . . . .
N4 N 1.0356(4) 0.5615(15) 0.9052(3) 0.020(3) Uani 1 1 d . . . . .
N5 N 0.7243(4) 0.4597(14) 0.6119(3) 0.016(3) Uani 1 1 d . . . . .
N6 N 0.7055(4) 0.7361(14) 0.6274(3) 0.017(3) Uani 1 1 d . . . . .
N7 N 0.7597(4) 0.7070(14) 0.5867(3) 0.024(3) Uani 1 1 d . . . . .
N8 N 0.6452(4) 0.6115(16) 0.5700(3) 0.023(2) Uani 1 1 d . U . . .
N9 N 0.7992(4) -0.3199(15) 0.8805(3) 0.022(3) Uani 1 1 d . . . . .
N10 N 0.7804(4) -0.5993(15) 0.8959(3) 0.017(2) Uani 1 1 d . U . . .
N11 N 0.8617(4) -0.4517(16) 0.9366(3) 0.026(3) Uani 1 1 d . . . . .
N12 N 0.7490(4) -0.3396(16) 0.9237(3) 0.023(2) Uani 1 1 d . U . . .
N13 N 0.5246(4) -0.5362(15) 0.6411(3) 0.022(2) Uani 1 1 d . U . . .
N14 N 0.5041(4) -0.2629(14) 0.6555(3) 0.021(2) Uani 1 1 d . U . . .
N15 N 0.4621(4) -0.3995(17) 0.5844(3) 0.028(3) Uani 1 1 d . U . . .
N16 N 0.4644(4) -0.5094(17) 0.6748(4) 0.031(3) Uani 1 1 d . . . . .
O1 O 0.8249(3) 0.2829(12) 0.8136(2) 0.019(2) Uani 1 1 d . . . . .
O2 O 0.8488(3) 0.2010(13) 0.8657(3) 0.022(2) Uani 1 1 d . . . . .
O3 O 0.8659(3) 1.0434(13) 0.7875(3) 0.025(2) Uani 1 1 d . . . . .
O4 O 0.9132(3) 1.1542(13) 0.7745(3) 0.030(3) Uani 1 1 d . . . . .
O5 O 0.7827(4) 0.1246(12) 0.7113(2) 0.031(3) Uani 1 1 d . . . . .
O6 O 0.7895(4) -0.0184(13) 0.6721(2) 0.034(3) Uani 1 1 d . . . . .
O7 O 0.6905(3) 0.9667(11) 0.7258(2) 0.017(2) Uani 1 1 d . U . . .
O8 O 0.6722(4) 0.7218(12) 0.7266(3) 0.030(3) Uani 1 1 d . U . . .
O9 O 0.7929(3) -0.0600(12) 0.7781(3) 0.025(2) Uani 1 1 d . U . . .
O10 O 0.8148(4) -0.2999(11) 0.7734(3) 0.024(2) Uani 1 1 d . U . . .
O11 O 0.6914(4) -0.8765(14) 0.7964(3) 0.031(3) Uani 1 1 d . . . . .
O12 O 0.7126(4) -1.0661(14) 0.8330(3) 0.035(3) Uani 1 1 d . . . . .
O13 O 0.6678(3) -0.6758(13) 0.6977(3) 0.025(2) Uani 1 1 d . U . . .
O14 O 0.6535(3) -0.7393(14) 0.6450(3) 0.028(2) Uani 1 1 d . U . . .
O15 O 0.6185(3) 0.0808(13) 0.7150(3) 0.032(3) Uani 1 1 d . . . . .
O16 O 0.5666(3) 0.2043(14) 0.7183(3) 0.034(3) Uani 1 1 d . . . . .
N17 N 0.4819(9) 0.863(3) 0.4609(5) 0.057(6) Uani 0.5 1 d D U P A 1
O17 O 0.4819(9) 0.959(3) 0.4765(7) 0.061(6) Uani 0.5 1 d D U P A 1
O18 O 0.4696(10) 0.879(4) 0.4347(6) 0.078(7) Uani 0.5 1 d D U P A 1
O19 O 0.5015(9) 0.767(3) 0.4711(7) 0.070(7) Uani 0.5 1 d D U P A 1
N18 N 0.9875(12) 0.081(3) 0.9687(5) 0.078(7) Uani 0.5 1 d D U P B 1
O20 O 0.9794(10) 0.088(4) 0.9426(6) 0.075(7) Uani 0.5 1 d D U P B 1
O21 O 0.9942(11) -0.031(3) 0.9806(7) 0.078(7) Uani 0.5 1 d D U P B 1
O22 O 0.9967(11) 0.184(3) 0.9834(7) 0.085(8) Uani 0.5 1 d D U P B 1
C138 C 0.8867(9) 0.545(3) 0.7012(8) 0.083(7) Uani 1 1 d . U . . .
H13A H 0.883850 0.600193 0.680888 0.124 Uiso 1 1 calc R U . . .
H13B H 0.900057 0.446149 0.701936 0.124 Uiso 1 1 calc R U . . .
H13C H 0.902406 0.608392 0.720170 0.124 Uiso 1 1 calc R U . . .
O24 O 0.8485(5) 0.5180(18) 0.7019(4) 0.061(4) Uani 1 1 d . U . . .
H24A H 0.844295 0.582320 0.714520 0.091 Uiso 1 1 calc R U . . .
O25 O 0.6233(8) 0.567(3) 0.7952(7) 0.131(9) Uani 1 1 d . U . . .
H25B H 0.642024 0.631651 0.802750 0.196 Uiso 1 1 d R U . . .
C139 C 0.6006(13) 0.573(5) 0.8128(11) 0.137(11) Uani 1 1 d . U . . .
H13D H 0.605653 0.670958 0.825093 0.206 Uiso 1 1 calc R U . . .
H13E H 0.606872 0.486176 0.828131 0.206 Uiso 1 1 calc R U . . .
H13F H 0.572764 0.568455 0.798011 0.206 Uiso 1 1 calc R U . . .
C140 C 0.9034(8) 0.850(4) 0.8843(6) 0.079(7) Uani 1 1 d . U . . .
H14A H 0.895088 0.917238 0.898440 0.118 Uiso 1 1 calc R U . . .
H14B H 0.896808 0.742134 0.887136 0.118 Uiso 1 1 calc R U . . .
H14C H 0.889663 0.880526 0.861315 0.118 Uiso 1 1 calc R U . . .
O26 O 0.9443(6) 0.863(3) 0.8930(5) 0.088(6) Uani 1 1 d . U . . .
H26A H 0.954814 0.894290 0.912490 0.132 Uiso 1 1 calc R U . . .
C141 C 0.5968(8) 0.889(4) 0.6184(7) 0.086(8) Uani 1 1 d . U . . .
H14D H 0.607382 0.941638 0.603733 0.128 Uiso 1 1 calc R U . . .
H14E H 0.603698 0.779034 0.619796 0.128 Uiso 1 1 calc R U . . .
H14F H 0.608167 0.935703 0.640336 0.128 Uiso 1 1 calc R U . . .
O27 O 0.5559(6) 0.905(3) 0.6061(5) 0.104(7) Uani 1 1 d . U . . .
H27A H 0.549170 0.958563 0.588613 0.155 Uiso 1 1 d R U . . .
O28 O 0.7436(3) -0.8227(12) 0.7632(3) 0.028(3) Uani 1 1 d . . . . .
H28A H 0.748327 -0.852090 0.782789 0.034 Uiso 1 1 d R U . . .
O1W O 0.7778(3) 0.4303(13) 0.7490(3) 0.026(3) Uani 1 1 d . . . . .
H1WA H 0.755252 0.432607 0.750360 0.039 Uiso 1 1 d R U . . .
H1WB H 0.792842 0.497037 0.762039 0.039 Uiso 1 1 d R U . . .
O2W O 0.8502(4) 0.3314(16) 0.7513(3) 0.044(4) Uani 1 1 d . . . . .
H2WA H 0.870531 0.277643 0.753462 0.067 Uiso 1 1 d R U . . .
H2WB H 0.839501 0.362823 0.731552 0.067 Uiso 1 1 d R U . . .
O3W O 0.7047(3) -0.5363(12) 0.7596(3) 0.026(3) Uani 1 1 d . . . . .
H3WB H 0.689346 -0.471787 0.746153 0.039 Uiso 1 1 d R U . . .
H3WC H 0.706146 -0.516217 0.778883 0.039 Uiso 1 1 d R U . . .
O4W O 0.6311(3) -0.6571(15) 0.7558(3) 0.043(4) Uani 1 1 d . . . . .
H4WA H 0.611363 -0.714928 0.753222 0.065 Uiso 1 1 d R U . . .
H4WB H 0.640833 -0.624578 0.775462 0.065 Uiso 1 1 d R U . . .
O5W O 0.8402(6) 0.804(2) 0.7226(4) 0.082(6) Uani 1 1 d . . . . .
H5WB H 0.818290 0.821618 0.706874 0.123 Uiso 1 1 d R U . . .
H5WC H 0.835840 0.772658 0.739264 0.123 Uiso 1 1 d R U . . .
O6W O 0.7030(7) 0.606(3) 0.8165(6) 0.033(6) Uani 0.5 1 d . U P C 1
O8W O 0.6833(12) 0.708(4) 0.7917(10) 0.082(11) Uani 0.5 1 d . U P D 2
O7W O 0.6367(8) 0.831(3) 0.7696(6) 0.040(6) Uani 0.5 1 d . . P E 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
Yb1 O5 2.191(10) . ?
Yb1 O1 2.215(10) . ?
Yb1 O28 2.260(11) 1_565 ?
Yb1 O9 2.271(11) . ?
Yb1 O2W 2.307(13) . ?
Yb1 O3 2.367(10) 1_545 ?
Yb1 O1W 2.367(11) . ?
Yb1 H2WA 2.7096 . ?
Yb1 H2WB 2.7090 . ?
Yb2 O28 2.206(11) . ?
Yb2 O13 2.222(11) . ?
Yb2 O11 2.245(11) . ?
Yb2 O7 2.289(9) 1_535 ?
Yb2 O4W 2.328(11) . ?
Yb2 O15 2.334(11) 1_545 ?
Yb2 O3W 2.450(10) . ?
Yb2 H28A 2.5007 . ?
Yb2 H4WA 2.7287 . ?
Yb2 H4WB 2.7298 . ?
Ir1 C34 1.999(13) . ?
Ir1 C23 2.011(17) . ?
Ir1 N3 2.027(12) . ?
Ir1 N4 2.037(13) . ?
Ir1 N1 2.121(13) . ?
Ir1 N2 2.160(11) . ?
Ir2 C58 2.003(14) . ?
Ir2 C47 2.010(16) . ?
Ir2 N8 2.024(13) . ?
Ir2 N7 2.037(14) . ?
Ir2 N5 2.123(12) . ?
Ir2 N6 2.128(12) . ?
Ir3 C81 2.013(16) . ?
Ir3 C92 2.022(16) . ?
Ir3 N11 2.032(15) . ?
Ir3 N12 2.034(14) . ?
Ir3 N9 2.134(12) . ?
Ir3 N10 2.158(12) . ?
Ir4 C126 2.007(18) . ?
Ir4 N15 2.025(14) . ?
Ir4 C115 2.038(14) . ?
Ir4 N16 2.039(15) . ?
Ir4 N13 2.108(13) . ?
Ir4 N14 2.147(13) . ?
C1 N1 1.318(19) . ?
C1 C2 1.35(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.40(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.39(2) . ?
C3 C11 1.50(2) . ?
C4 C5 1.37(2) . ?
C4 H4 0.9500 . ?
C5 N1 1.366(19) . ?
C5 C6 1.51(2) . ?
C6 N2 1.357(19) . ?
C6 C7 1.39(2) . ?
C7 C8 1.39(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.36(2) . ?
C8 C12 1.53(2) . ?
C9 C10 1.40(2) . ?
C9 H9 0.9500 . ?
C10 N2 1.340(19) . ?
C10 H10 0.9500 . ?
C11 O2 1.216(18) . ?
C11 O1 1.289(18) . ?
C12 O4 1.221(19) . ?
C12 O3 1.28(2) . ?
C13 N3 1.34(2) . ?
C13 C14 1.40(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.36(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.37(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.39(3) . ?
C16 H16 0.9500 . ?
C17 N3 1.40(2) . ?
C17 C18 1.42(2) . ?
C18 C23 1.41(2) . ?
C18 C19 1.41(2) . ?
C19 C20 1.38(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.38(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.40(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.41(2) . ?
C22 H22 0.9500 . ?
C24 N4 1.34(2) . ?
C24 C25 1.38(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.39(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.35(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.38(2) . ?
C27 H27 0.9500 . ?
C28 N4 1.37(2) . ?
C28 C29 1.44(2) . ?
C29 C34 1.40(2) . ?
C29 C30 1.41(2) . ?
C30 C31 1.38(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.41(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.36(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.44(2) . ?
C33 H33 0.9500 . ?
C35 N5 1.337(19) . ?
C35 C36 1.39(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.37(2) . ?
C37 C45 1.51(2) . ?
C38 C39 1.39(2) . ?
C38 H38 0.9500 . ?
C39 N5 1.369(18) . ?
C39 C40 1.49(2) . ?
C40 C41 1.37(2) . ?
C40 N6 1.368(18) . ?
C41 C42 1.43(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.38(2) . ?
C42 C46 1.51(2) . ?
C43 C44 1.38(2) . ?
C43 H43 0.9500 . ?
C44 N6 1.33(2) . ?
C44 H44 0.9500 . ?
C45 O6 1.238(19) . ?
C45 O5 1.258(17) . ?
C46 O7 1.234(17) . ?
C46 O8 1.258(18) . ?
C47 C52 1.42(2) . ?
C47 C48 1.42(2) . ?
C48 C49 1.37(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.35(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.38(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.40(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.45(2) . ?
C53 N7 1.36(2) . ?
C53 C54 1.37(2) . ?
C54 C55 1.38(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.40(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.37(2) . ?
C56 H56 0.9500 . ?
C57 N7 1.33(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.37(2) . ?
C58 C63 1.43(2) . ?
C59 C60 1.41(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.33(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.38(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.38(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.50(2) . ?
C64 C65 1.37(2) . ?
C64 N8 1.37(2) . ?
C65 C66 1.32(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.38(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.36(2) . ?
C67 H67 0.9500 . ?
C68 N8 1.34(2) . ?
C68 H68 0.9500 . ?
C69 N9 1.33(2) . ?
C69 C70 1.40(2) . ?
C69 H69 0.9500 . ?
C70 C71 1.38(2) . ?
C70 H70 0.9500 . ?
C71 C72 1.42(2) . ?
C71 C79 1.50(2) . ?
C72 C73 1.36(2) . ?
C72 H72 0.9500 . ?
C73 N9 1.356(19) . ?
C73 C74 1.48(2) . ?
C74 N10 1.341(18) . ?
C74 C75 1.41(2) . ?
C75 C76 1.38(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.39(2) . ?
C76 C80 1.49(2) . ?
C77 C78 1.38(2) . ?
C77 H77 0.9500 . ?
C78 N10 1.31(2) . ?
C78 H78 0.9500 . ?
C79 O10 1.253(18) . ?
C79 O9 1.276(18) . ?
C80 O12 1.230(19) . ?
C80 O11 1.285(19) . ?
C81 C86 1.36(2) . ?
C81 C82 1.39(2) . ?
C82 C83 1.41(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.41(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.36(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.43(2) . ?
C85 H85 0.9500 . ?
C86 C87 1.47(2) . ?
C87 N11 1.36(2) . ?
C87 C88 1.38(2) . ?
C88 C89 1.40(3) . ?
C88 H88 0.9500 . ?
C89 C90 1.42(3) . ?
C89 H89 0.9500 . ?
C90 C91 1.34(2) . ?
C90 H90 0.9500 . ?
C91 N11 1.36(2) . ?
C91 H91 0.9500 . ?
C92 C93 1.38(3) . ?
C92 C97 1.41(2) . ?
C93 C94 1.44(2) . ?
C93 H93 0.9500 . ?
C94 C95 1.35(3) . ?
C94 H94 0.9500 . ?
C95 C96 1.36(3) . ?
C95 H95 0.9500 . ?
C96 C97 1.39(2) . ?
C96 H96 0.9500 . ?
C97 C98 1.48(2) . ?
C98 N12 1.37(2) . ?
C98 C99 1.38(2) . ?
C99 C100 1.37(2) . ?
C99 H99 0.9500 . ?
C100 C101 1.36(2) . ?
C100 H100 0.9500 . ?
C101 C102 1.36(3) . ?
C101 H101 0.9500 . ?
C102 N12 1.36(2) . ?
C102 H102 0.9500 . ?
C103 N13 1.343(19) . ?
C103 C104 1.38(2) . ?
C103 H103 0.9500 . ?
C104 C105 1.38(2) . ?
C104 H104 0.9500 . ?
C105 C106 1.37(2) . ?
C105 C113 1.51(2) . ?
C106 C107 1.39(2) . ?
C106 H106 0.9500 . ?
C107 N13 1.385(19) . ?
C107 C108 1.49(2) . ?
C108 N14 1.355(19) . ?
C108 C109 1.38(2) . ?
C109 C110 1.40(2) . ?
C109 H109 0.9500 . ?
C110 C111 1.36(2) . ?
C110 C114 1.54(2) . ?
C111 C112 1.41(2) . ?
C111 H111 0.9500 . ?
C112 N14 1.357(19) . ?
C112 H112 0.9500 . ?
C113 O14 1.220(19) . ?
C113 O13 1.288(19) . ?
C114 O16 1.228(19) . ?
C114 O15 1.262(18) . ?
C115 C120 1.38(2) . ?
C115 C116 1.40(2) . ?
C116 C117 1.39(3) . ?
C116 H116 0.9500 . ?
C117 C118 1.37(3) . ?
C117 H117 0.9500 . ?
C118 C119 1.36(3) . ?
C118 H118 0.9500 . ?
C119 C120 1.42(2) . ?
C119 H119 0.9500 . ?
C120 C121 1.45(2) . ?
C121 N15 1.36(2) . ?
C121 C122 1.39(2) . ?
C122 C123 1.37(3) . ?
C122 H122 0.9500 . ?
C123 C124 1.41(3) . ?
C123 H123 0.9500 . ?
C124 C125 1.37(2) . ?
C124 H124 0.9500 . ?
C125 N15 1.35(2) . ?
C125 H125 0.9500 . ?
C126 C127 1.39(3) . ?
C126 C131 1.44(3) . ?
C127 C128 1.40(3) . ?
C127 H127 0.9500 . ?
C128 C129 1.34(3) . ?
C128 H128 0.9500 . ?
C129 C130 1.36(3) . ?
C129 H129 0.9500 . ?
C130 C131 1.43(3) . ?
C130 H130 0.9500 . ?
C131 C132 1.44(3) . ?
C132 N16 1.35(2) . ?
C132 C133 1.39(3) . ?
C133 C134 1.33(4) . ?
C133 H133 0.9500 . ?
C134 C135 1.40(4) . ?
C134 H134 0.9500 . ?
C135 C136 1.37(3) . ?
C135 H135 0.9500 . ?
C136 N16 1.35(3) . ?
C136 H136 0.9500 . ?
N17 O19 1.076(16) . ?
N17 O17 1.076(16) . ?
N17 O18 1.077(16) . ?
N18 O20 1.074(16) . ?
N18 O22 1.078(17) . ?
N18 O21 1.078(16) . ?
O21 O21 1.68(6) 3_757 ?
C138 O24 1.43(3) . ?
C138 H13A 0.9800 . ?
C138 H13B 0.9800 . ?
C138 H13C 0.9800 . ?
O24 H24A 0.8400 . ?
O25 C139 1.33(3) . ?
O25 H25B 0.8498 . ?
C139 H13D 0.9800 . ?
C139 H13E 0.9800 . ?
C139 H13F 0.9800 . ?
C140 O26 1.40(3) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
O26 H26A 0.8400 . ?
C141 O27 1.39(3) . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
O27 H27A 0.8501 . ?
O28 H28A 0.8502 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8498 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8502 . ?
O3W H3WB 0.8499 . ?
O3W H3WC 0.8500 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8498 . ?
O5W H5WB 0.8499 . ?
O5W H5WC 0.8499 . ?

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
O5 Yb1 O1 169.0(4) . . ?
O5 Yb1 O28 90.2(5) . 1_565 ?
O1 Yb1 O28 87.4(4) . 1_565 ?
O5 Yb1 O9 93.0(4) . . ?
O1 Yb1 O9 96.4(4) . . ?
O28 Yb1 O9 71.3(4) 1_565 . ?
O5 Yb1 O2W 84.1(5) . . ?
O1 Yb1 O2W 91.4(5) . . ?
O28 Yb1 O2W 143.2(4) 1_565 . ?
O9 Yb1 O2W 145.1(4) . . ?
O5 Yb1 O3 105.9(4) . 1_545 ?
O1 Yb1 O3 82.6(4) . 1_545 ?
O28 Yb1 O3 139.5(4) 1_565 1_545 ?
O9 Yb1 O3 71.0(4) . 1_545 ?
O2W Yb1 O3 76.4(4) . 1_545 ?
O5 Yb1 O1W 87.7(4) . . ?
O1 Yb1 O1W 81.4(4) . . ?
O28 Yb1 O1W 71.5(4) 1_565 . ?
O9 Yb1 O1W 142.8(4) . . ?
O2W Yb1 O1W 72.0(4) . . ?
O3 Yb1 O1W 144.0(4) 1_545 . ?
O5 Yb1 H2WA 84.4 . . ?
O1 Yb1 H2WA 94.3 . . ?
O28 Yb1 H2WA 160.2 1_565 . ?
O9 Yb1 H2WA 127.9 . . ?
O2W Yb1 H2WA 17.2 . . ?
O3 Yb1 H2WA 60.1 1_545 . ?
O1W Yb1 H2WA 89.2 . . ?
O5 Yb1 H2WB 69.3 . . ?
O1 Yb1 H2WB 104.5 . . ?
O28 Yb1 H2WB 131.1 1_565 . ?
O9 Yb1 H2WB 149.2 . . ?
O2W Yb1 H2WB 17.2 . . ?
O3 Yb1 H2WB 89.3 1_545 . ?
O1W Yb1 H2WB 64.1 . . ?
H2WA Yb1 H2WB 29.7 . . ?
O28 Yb2 O13 100.2(4) . . ?
O28 Yb2 O11 79.6(5) . . ?
O13 Yb2 O11 168.7(4) . . ?
O28 Yb2 O7 74.2(4) . 1_535 ?
O13 Yb2 O7 94.5(4) . 1_535 ?
O11 Yb2 O7 96.3(4) . 1_535 ?
O28 Yb2 O4W 139.2(4) . . ?
O13 Yb2 O4W 93.3(5) . . ?
O11 Yb2 O4W 80.0(5) . . ?
O7 Yb2 O4W 143.1(4) 1_535 . ?
O28 Yb2 O15 145.0(4) . 1_545 ?
O13 Yb2 O15 83.9(4) . 1_545 ?
O11 Yb2 O15 102.7(4) . 1_545 ?
O7 Yb2 O15 70.8(4) 1_535 1_545 ?
O4W Yb2 O15 74.3(4) . 1_545 ?
O28 Yb2 O3W 74.6(4) . . ?
O13 Yb2 O3W 73.7(4) . . ?
O11 Yb2 O3W 95.5(4) . . ?
O7 Yb2 O3W 143.9(4) 1_535 . ?
O4W Yb2 O3W 72.7(4) . . ?
O15 Yb2 O3W 138.5(4) 1_545 . ?
O28 Yb2 H28A 19.5 . . ?
O13 Yb2 H28A 119.4 . . ?
O11 Yb2 H28A 60.1 . . ?
O7 Yb2 H28A 78.3 1_535 . ?
O4W Yb2 H28A 127.4 . . ?
O15 Yb2 H28A 142.8 1_545 . ?
O3W Yb2 H28A 78.4 . . ?
O28 Yb2 H4WA 151.0 . . ?
O13 Yb2 H4WA 98.4 . . ?
O11 Yb2 H4WA 77.8 . . ?
O7 Yb2 H4WA 126.1 1_535 . ?
O4W Yb2 H4WA 17.1 . . ?
O15 Yb2 H4WA 59.0 1_545 . ?
O3W Yb2 H4WA 89.8 . . ?
H28A Yb2 H4WA 134.3 . . ?
O28 Yb2 H4WB 123.1 . . ?
O13 Yb2 H4WB 104.5 . . ?
O11 Yb2 H4WB 67.0 . . ?
O7 Yb2 H4WB 150.3 1_535 . ?
O4W Yb2 H4WB 17.1 . . ?
O15 Yb2 H4WB 88.5 1_545 . ?
O3W Yb2 H4WB 64.9 . . ?
H28A Yb2 H4WB 110.3 . . ?
H4WA Yb2 H4WB 29.5 . . ?
C34 Ir1 C23 87.4(6) . . ?
C34 Ir1 N3 94.8(5) . . ?
C23 Ir1 N3 80.6(6) . . ?
C34 Ir1 N4 79.6(5) . . ?
C23 Ir1 N4 95.5(6) . . ?
N3 Ir1 N4 173.3(5) . . ?
C34 Ir1 N1 95.2(5) . . ?
C23 Ir1 N1 175.0(6) . . ?
N3 Ir1 N1 95.0(5) . . ?
N4 Ir1 N1 89.2(5) . . ?
C34 Ir1 N2 170.7(5) . . ?
C23 Ir1 N2 101.5(5) . . ?
N3 Ir1 N2 89.2(5) . . ?
N4 Ir1 N2 96.9(5) . . ?
N1 Ir1 N2 76.1(5) . . ?
C58 Ir2 C47 87.7(6) . . ?
C58 Ir2 N8 81.3(6) . . ?
C47 Ir2 N8 95.5(6) . . ?
C58 Ir2 N7 94.3(6) . . ?
C47 Ir2 N7 79.7(6) . . ?
N8 Ir2 N7 173.6(5) . . ?
C58 Ir2 N5 172.4(5) . . ?
C47 Ir2 N5 99.5(5) . . ?
N8 Ir2 N5 95.6(5) . . ?
N7 Ir2 N5 89.3(5) . . ?
C58 Ir2 N6 95.9(5) . . ?
C47 Ir2 N6 175.9(5) . . ?
N8 Ir2 N6 86.9(5) . . ?
N7 Ir2 N6 98.1(5) . . ?
N5 Ir2 N6 77.0(4) . . ?
C81 Ir3 C92 87.3(6) . . ?
C81 Ir3 N11 79.9(6) . . ?
C92 Ir3 N11 96.1(6) . . ?
C81 Ir3 N12 94.2(6) . . ?
C92 Ir3 N12 80.1(6) . . ?
N11 Ir3 N12 173.2(5) . . ?
C81 Ir3 N9 96.4(6) . . ?
C92 Ir3 N9 175.1(6) . . ?
N11 Ir3 N9 87.7(5) . . ?
N12 Ir3 N9 96.4(5) . . ?
C81 Ir3 N10 172.0(5) . . ?
C92 Ir3 N10 99.7(6) . . ?
N11 Ir3 N10 95.5(5) . . ?
N12 Ir3 N10 90.7(5) . . ?
N9 Ir3 N10 76.8(5) . . ?
C126 Ir4 N15 93.4(7) . . ?
C126 Ir4 C115 88.1(6) . . ?
N15 Ir4 C115 79.8(6) . . ?
C126 Ir4 N16 80.6(7) . . ?
N15 Ir4 N16 173.0(6) . . ?
C115 Ir4 N16 96.3(6) . . ?
C126 Ir4 N13 175.0(6) . . ?
N15 Ir4 N13 89.7(5) . . ?
C115 Ir4 N13 96.3(5) . . ?
N16 Ir4 N13 96.6(6) . . ?
C126 Ir4 N14 99.5(6) . . ?
N15 Ir4 N14 97.7(6) . . ?
C115 Ir4 N14 172.2(5) . . ?
N16 Ir4 N14 86.9(5) . . ?
N13 Ir4 N14 76.2(5) . . ?
N1 C1 C2 123.8(14) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 119.8(14) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 116.7(13) . . ?
C4 C3 C11 123.4(13) . . ?
C2 C3 C11 119.9(14) . . ?
C5 C4 C3 120.0(13) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 121.3(13) . . ?
N1 C5 C6 114.6(13) . . ?
C4 C5 C6 124.0(13) . . ?
N2 C6 C7 121.9(14) . . ?
N2 C6 C5 114.2(12) . . ?
C7 C6 C5 123.8(14) . . ?
C6 C7 C8 117.1(15) . . ?
C6 C7 H7 121.5 . . ?
C8 C7 H7 121.5 . . ?
C9 C8 C7 121.7(14) . . ?
C9 C8 C12 118.0(14) . . ?
C7 C8 C12 120.3(15) . . ?
C8 C9 C10 118.1(14) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 121.7(14) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
O2 C11 O1 126.5(14) . . ?
O2 C11 C3 118.5(13) . . ?
O1 C11 C3 114.9(13) . . ?
O4 C12 O3 125.9(15) . . ?
O4 C12 C8 116.6(15) . . ?
O3 C12 C8 117.4(14) . . ?
N3 C13 C14 124.2(17) . . ?
N3 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C15 C14 C13 116.2(19) . . ?
C15 C14 H14 121.9 . . ?
C13 C14 H14 121.9 . . ?
C14 C15 C16 121.1(19) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 121.9(19) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 N3 117.5(16) . . ?
C16 C17 C18 128.9(17) . . ?
N3 C17 C18 113.5(14) . . ?
C23 C18 C19 120.8(16) . . ?
C23 C18 C17 116.3(15) . . ?
C19 C18 C17 122.9(16) . . ?
C20 C19 C18 119.8(18) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.2(17) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 121.0(18) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 120.3(17) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 117.8(16) . . ?
C18 C23 Ir1 114.0(12) . . ?
C22 C23 Ir1 128.3(13) . . ?
N4 C24 C25 122.1(18) . . ?
N4 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C26 117.3(19) . . ?
C24 C25 H25 121.4 . . ?
C26 C25 H25 121.4 . . ?
C27 C26 C25 120.7(18) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.4(18) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
N4 C28 C27 119.5(16) . . ?
N4 C28 C29 114.0(13) . . ?
C27 C28 C29 126.5(16) . . ?
C34 C29 C30 121.3(15) . . ?
C34 C29 C28 114.8(13) . . ?
C30 C29 C28 123.8(15) . . ?
C31 C30 C29 119.5(16) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.5(16) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 120.1(18) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 121.4(16) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C33 117.2(13) . . ?
C29 C34 Ir1 115.4(11) . . ?
C33 C34 Ir1 127.4(11) . . ?
N5 C35 C36 123.5(13) . . ?
N5 C35 H35 118.3 . . ?
C36 C35 H35 118.3 . . ?
C37 C36 C35 117.8(13) . . ?
C37 C36 H36 121.1 . . ?
C35 C36 H36 121.1 . . ?
C38 C37 C36 119.7(13) . . ?
C38 C37 C45 121.2(13) . . ?
C36 C37 C45 119.0(13) . . ?
C37 C38 C39 119.6(13) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
N5 C39 C38 121.3(13) . . ?
N5 C39 C40 114.3(12) . . ?
C38 C39 C40 124.3(12) . . ?
C41 C40 N6 123.1(13) . . ?
C41 C40 C39 121.7(13) . . ?
N6 C40 C39 115.2(12) . . ?
C40 C41 C42 117.4(13) . . ?
C40 C41 H41 121.3 . . ?
C42 C41 H41 121.3 . . ?
C43 C42 C41 119.3(13) . . ?
C43 C42 C46 120.1(13) . . ?
C41 C42 C46 120.5(13) . . ?
C44 C43 C42 118.3(13) . . ?
C44 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
N6 C44 C43 123.6(13) . . ?
N6 C44 H44 118.2 . . ?
C43 C44 H44 118.2 . . ?
O6 C45 O5 124.5(14) . . ?
O6 C45 C37 118.8(13) . . ?
O5 C45 C37 116.7(13) . . ?
O7 C46 O8 126.2(14) . . ?
O7 C46 C42 116.3(12) . . ?
O8 C46 C42 117.4(12) . . ?
C52 C47 C48 116.7(14) . . ?
C52 C47 Ir2 115.0(11) . . ?
C48 C47 Ir2 128.3(12) . . ?
C49 C48 C47 120.8(16) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 C48 121.9(17) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C49 C50 C51 119.6(16) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C50 C51 C52 120.6(16) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C47 120.1(15) . . ?
C51 C52 C53 125.4(15) . . ?
C47 C52 C53 114.5(14) . . ?
N7 C53 C54 121.8(16) . . ?
N7 C53 C52 114.1(14) . . ?
C54 C53 C52 123.8(15) . . ?
C53 C54 C55 118.8(16) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C54 C55 C56 119.5(17) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C57 C56 C55 118.0(17) . . ?
C57 C56 H56 121.0 . . ?
C55 C56 H56 121.0 . . ?
N7 C57 C56 122.9(15) . . ?
N7 C57 H57 118.6 . . ?
C56 C57 H57 118.6 . . ?
C59 C58 C63 116.9(13) . . ?
C59 C58 Ir2 129.8(11) . . ?
C63 C58 Ir2 113.3(11) . . ?
C58 C59 C60 122.3(16) . . ?
C58 C59 H59 118.8 . . ?
C60 C59 H59 118.8 . . ?
C61 C60 C59 118.9(16) . . ?
C61 C60 H60 120.6 . . ?
C59 C60 H60 120.6 . . ?
C60 C61 C62 121.9(15) . . ?
C60 C61 H61 119.1 . . ?
C62 C61 H61 119.1 . . ?
C63 C62 C61 119.6(16) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C58 120.4(15) . . ?
C62 C63 C64 123.2(15) . . ?
C58 C63 C64 116.4(13) . . ?
C65 C64 N8 122.3(15) . . ?
C65 C64 C63 126.4(15) . . ?
N8 C64 C63 111.1(13) . . ?
C66 C65 C64 118.9(17) . . ?
C66 C65 H65 120.6 . . ?
C64 C65 H65 120.6 . . ?
C65 C66 C67 122.3(17) . . ?
C65 C66 H66 118.8 . . ?
C67 C66 H66 118.8 . . ?
C68 C67 C66 115.6(16) . . ?
C68 C67 H67 122.2 . . ?
C66 C67 H67 122.2 . . ?
N8 C68 C67 125.2(17) . . ?
N8 C68 H68 117.4 . . ?
C67 C68 H68 117.4 . . ?
N9 C69 C70 122.4(13) . . ?
N9 C69 H69 118.8 . . ?
C70 C69 H69 118.8 . . ?
C71 C70 C69 117.9(14) . . ?
C71 C70 H70 121.1 . . ?
C69 C70 H70 121.1 . . ?
C70 C71 C72 119.2(13) . . ?
C70 C71 C79 118.9(14) . . ?
C72 C71 C79 121.8(13) . . ?
C73 C72 C71 118.2(13) . . ?
C73 C72 H72 120.9 . . ?
C71 C72 H72 120.9 . . ?
N9 C73 C72 122.7(14) . . ?
N9 C73 C74 113.6(12) . . ?
C72 C73 C74 123.7(13) . . ?
N10 C74 C75 119.3(13) . . ?
N10 C74 C73 117.8(13) . . ?
C75 C74 C73 122.8(13) . . ?
C76 C75 C74 121.2(14) . . ?
C76 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C75 C76 C77 117.0(14) . . ?
C75 C76 C80 122.4(13) . . ?
C77 C76 C80 120.5(14) . . ?
C78 C77 C76 119.2(15) . . ?
C78 C77 H77 120.4 . . ?
C76 C77 H77 120.4 . . ?
N10 C78 C77 123.0(14) . . ?
N10 C78 H78 118.5 . . ?
C77 C78 H78 118.5 . . ?
O10 C79 O9 126.4(14) . . ?
O10 C79 C71 116.9(13) . . ?
O9 C79 C71 116.7(13) . . ?
O12 C80 O11 124.1(15) . . ?
O12 C80 C76 118.3(14) . . ?
O11 C80 C76 117.4(14) . . ?
C86 C81 C82 119.8(16) . . ?
C86 C81 Ir3 114.0(12) . . ?
C82 C81 Ir3 126.1(12) . . ?
C81 C82 C83 119.4(17) . . ?
C81 C82 H82 120.3 . . ?
C83 C82 H82 120.3 . . ?
C84 C83 C82 120.5(17) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C85 C84 C83 119.8(17) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C84 C85 C86 119.4(18) . . ?
C84 C85 H85 120.3 . . ?
C86 C85 H85 120.3 . . ?
C81 C86 C85 121.2(17) . . ?
C81 C86 C87 117.3(14) . . ?
C85 C86 C87 121.5(15) . . ?
N11 C87 C88 122.4(17) . . ?
N11 C87 C86 111.5(14) . . ?
C88 C87 C86 126.0(16) . . ?
C87 C88 C89 119.7(17) . . ?
C87 C88 H88 120.2 . . ?
C89 C88 H88 120.2 . . ?
C88 C89 C90 116.7(17) . . ?
C88 C89 H89 121.7 . . ?
C90 C89 H89 121.7 . . ?
C91 C90 C89 120(2) . . ?
C91 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
C90 C91 N11 122.9(18) . . ?
C90 C91 H91 118.5 . . ?
N11 C91 H91 118.5 . . ?
C93 C92 C97 118.9(16) . . ?
C93 C92 Ir3 126.7(14) . . ?
C97 C92 Ir3 114.3(13) . . ?
C92 C93 C94 120.4(18) . . ?
C92 C93 H93 119.8 . . ?
C94 C93 H93 119.8 . . ?
C95 C94 C93 117.2(18) . . ?
C95 C94 H94 121.4 . . ?
C93 C94 H94 121.4 . . ?
C94 C95 C96 124.3(18) . . ?
C94 C95 H95 117.9 . . ?
C96 C95 H95 117.9 . . ?
C95 C96 C97 118.7(19) . . ?
C95 C96 H96 120.6 . . ?
C97 C96 H96 120.6 . . ?
C96 C97 C92 120.2(18) . . ?
C96 C97 C98 123.9(17) . . ?
C92 C97 C98 115.9(14) . . ?
N12 C98 C99 121.9(16) . . ?
N12 C98 C97 112.0(14) . . ?
C99 C98 C97 125.7(15) . . ?
C100 C99 C98 119.9(15) . . ?
C100 C99 H99 120.1 . . ?
C98 C99 H99 120.1 . . ?
C101 C100 C99 119.1(17) . . ?
C101 C100 H100 120.4 . . ?
C99 C100 H100 120.4 . . ?
C100 C101 C102 119.4(18) . . ?
C100 C101 H101 120.3 . . ?
C102 C101 H101 120.3 . . ?
N12 C102 C101 123.7(16) . . ?
N12 C102 H102 118.2 . . ?
C101 C102 H102 118.2 . . ?
N13 C103 C104 123.6(14) . . ?
N13 C103 H103 118.2 . . ?
C104 C103 H103 118.2 . . ?
C103 C104 C105 119.1(14) . . ?
C103 C104 H104 120.4 . . ?
C105 C104 H104 120.4 . . ?
C106 C105 C104 120.0(14) . . ?
C106 C105 C113 121.9(14) . . ?
C104 C105 C113 118.0(13) . . ?
C105 C106 C107 118.0(14) . . ?
C105 C106 H106 121.0 . . ?
C107 C106 H106 121.0 . . ?
N13 C107 C106 123.2(14) . . ?
N13 C107 C108 113.1(13) . . ?
C106 C107 C108 123.6(14) . . ?
N14 C108 C109 120.3(14) . . ?
N14 C108 C107 115.7(13) . . ?
C109 C108 C107 124.0(14) . . ?
C108 C109 C110 119.0(14) . . ?
C108 C109 H109 120.5 . . ?
C110 C109 H109 120.5 . . ?
C111 C110 C109 120.6(14) . . ?
C111 C110 C114 118.8(13) . . ?
C109 C110 C114 120.6(13) . . ?
C110 C111 C112 119.1(15) . . ?
C110 C111 H111 120.4 . . ?
C112 C111 H111 120.4 . . ?
N14 C112 C111 119.8(14) . . ?
N14 C112 H112 120.1 . . ?
C111 C112 H112 120.1 . . ?
O14 C113 O13 126.7(14) . . ?
O14 C113 C105 118.3(13) . . ?
O13 C113 C105 115.0(13) . . ?
O16 C114 O15 127.3(14) . . ?
O16 C114 C110 116.0(13) . . ?
O15 C114 C110 116.7(13) . . ?
C120 C115 C116 120.8(14) . . ?
C120 C115 Ir4 113.2(11) . . ?
C116 C115 Ir4 125.7(12) . . ?
C117 C116 C115 118.3(17) . . ?
C117 C116 H116 120.8 . . ?
C115 C116 H116 120.8 . . ?
C118 C117 C116 122(2) . . ?
C118 C117 H117 119.0 . . ?
C116 C117 H117 119.0 . . ?
C119 C118 C117 119.3(17) . . ?
C119 C118 H118 120.3 . . ?
C117 C118 H118 120.3 . . ?
C118 C119 C120 121.2(17) . . ?
C118 C119 H119 119.4 . . ?
C120 C119 H119 119.4 . . ?
C115 C120 C119 118.3(16) . . ?
C115 C120 C121 117.0(14) . . ?
C119 C120 C121 124.6(15) . . ?
N15 C121 C122 121.4(17) . . ?
N15 C121 C120 112.7(14) . . ?
C122 C121 C120 125.8(16) . . ?
C123 C122 C121 120.0(18) . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C123 C124 119.3(17) . . ?
C122 C123 H123 120.3 . . ?
C124 C123 H123 120.3 . . ?
C125 C124 C123 116.8(18) . . ?
C125 C124 H124 121.6 . . ?
C123 C124 H124 121.6 . . ?
N15 C125 C124 125.1(18) . . ?
N15 C125 H125 117.5 . . ?
C124 C125 H125 117.5 . . ?
C127 C126 C131 117.7(17) . . ?
C127 C126 Ir4 128.9(15) . . ?
C131 C126 Ir4 113.4(13) . . ?
C126 C127 C128 120(2) . . ?
C126 C127 H127 119.8 . . ?
C128 C127 H127 119.8 . . ?
C129 C128 C127 122(2) . . ?
C129 C128 H128 119.0 . . ?
C127 C128 H128 119.0 . . ?
C128 C129 C130 120.6(19) . . ?
C128 C129 H129 119.7 . . ?
C130 C129 H129 119.7 . . ?
C129 C130 C131 120(2) . . ?
C129 C130 H130 120.0 . . ?
C131 C130 H130 120.0 . . ?
C130 C131 C132 125.8(19) . . ?
C130 C131 C126 119.2(19) . . ?
C132 C131 C126 114.9(16) . . ?
N16 C132 C133 119(2) . . ?
N16 C132 C131 115.3(18) . . ?
C133 C132 C131 125(2) . . ?
C134 C133 C132 120(2) . . ?
C134 C133 H133 119.9 . . ?
C132 C133 H133 119.9 . . ?
C133 C134 C135 121(3) . . ?
C133 C134 H134 119.3 . . ?
C135 C134 H134 119.3 . . ?
C136 C135 C134 117(2) . . ?
C136 C135 H135 121.7 . . ?
C134 C135 H135 121.7 . . ?
N16 C136 C135 122(2) . . ?
N16 C136 H136 118.9 . . ?
C135 C136 H136 118.9 . . ?
C1 N1 C5 118.0(13) . . ?
C1 N1 Ir1 124.3(10) . . ?
C5 N1 Ir1 117.7(10) . . ?
C10 N2 C6 119.4(12) . . ?
C10 N2 Ir1 123.8(10) . . ?
C6 N2 Ir1 116.7(9) . . ?
C13 N3 C17 118.9(14) . . ?
C13 N3 Ir1 125.7(12) . . ?
C17 N3 Ir1 114.9(11) . . ?
C24 N4 C28 119.9(14) . . ?
C24 N4 Ir1 124.0(12) . . ?
C28 N4 Ir1 116.1(10) . . ?
C35 N5 C39 118.1(12) . . ?
C35 N5 Ir2 125.1(9) . . ?
C39 N5 Ir2 116.7(9) . . ?
C44 N6 C40 117.8(12) . . ?
C44 N6 Ir2 126.0(10) . . ?
C40 N6 Ir2 115.7(9) . . ?
C57 N7 C53 118.8(14) . . ?
C57 N7 Ir2 124.5(11) . . ?
C53 N7 Ir2 116.7(11) . . ?
C68 N8 C64 115.6(14) . . ?
C68 N8 Ir2 126.6(12) . . ?
C64 N8 Ir2 117.8(11) . . ?
C69 N9 C73 119.2(13) . . ?
C69 N9 Ir3 124.2(10) . . ?
C73 N9 Ir3 116.5(10) . . ?
C78 N10 C74 120.1(13) . . ?
C78 N10 Ir3 125.2(9) . . ?
C74 N10 Ir3 114.2(10) . . ?
C91 N11 C87 117.8(15) . . ?
C91 N11 Ir3 125.3(11) . . ?
C87 N11 Ir3 116.7(11) . . ?
C102 N12 C98 115.7(15) . . ?
C102 N12 Ir3 126.6(11) . . ?
C98 N12 Ir3 117.7(11) . . ?
C103 N13 C107 115.8(13) . . ?
C103 N13 Ir4 126.1(10) . . ?
C107 N13 Ir4 118.1(10) . . ?
C108 N14 C112 121.1(13) . . ?
C108 N14 Ir4 116.5(10) . . ?
C112 N14 Ir4 122.4(10) . . ?
C125 N15 C121 117.2(15) . . ?
C125 N15 Ir4 125.7(12) . . ?
C121 N15 Ir4 117.0(12) . . ?
C132 N16 C136 120.2(17) . . ?
C132 N16 Ir4 115.5(14) . . ?
C136 N16 Ir4 124.3(13) . . ?
C11 O1 Yb1 139.2(9) . . ?
C12 O3 Yb1 136.9(10) . 1_565 ?
C45 O5 Yb1 164.9(12) . . ?
C46 O7 Yb2 161.2(10) . 1_575 ?
C79 O9 Yb1 153.3(11) . . ?
C80 O11 Yb2 153.8(11) . . ?
C113 O13 Yb2 138.7(10) . . ?
C114 O15 Yb2 139.2(10) . 1_565 ?
O19 N17 O17 119.2(11) . . ?
O19 N17 O18 119.0(11) . . ?
O17 N17 O18 119.0(11) . . ?
O20 N18 O22 119.7(12) . . ?
O20 N18 O21 119.2(11) . . ?
O22 N18 O21 118.9(11) . . ?
N18 O21 O21 98(2) . 3_757 ?
O24 C138 H13A 109.5 . . ?
O24 C138 H13B 109.5 . . ?
H13A C138 H13B 109.5 . . ?
O24 C138 H13C 109.5 . . ?
H13A C138 H13C 109.5 . . ?
H13B C138 H13C 109.5 . . ?
C138 O24 H24A 109.5 . . ?
C139 O25 H25B 109.2 . . ?
O25 C139 H13D 109.5 . . ?
O25 C139 H13E 109.5 . . ?
H13D C139 H13E 109.5 . . ?
O25 C139 H13F 109.5 . . ?
H13D C139 H13F 109.5 . . ?
H13E C139 H13F 109.5 . . ?
O26 C140 H14A 109.4 . . ?
O26 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
O26 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C140 O26 H26A 109.5 . . ?
O27 C141 H14D 109.5 . . ?
O27 C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
O27 C141 H14F 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C141 O27 H27A 107.8 . . ?
Yb2 O28 Yb1 159.6(6) . 1_545 ?
Yb2 O28 H28A 100.2 . . ?
Yb1 O28 H28A 100.2 1_545 . ?
Yb1 O1W H1WA 109.3 . . ?
Yb1 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 109.5 . . ?
Yb1 O2W H2WA 109.3 . . ?
Yb1 O2W H2WB 109.3 . . ?
H2WA O2W H2WB 109.4 . . ?
Yb2 O3W H3WB 109.5 . . ?
Yb2 O3W H3WC 109.0 . . ?
H3WB O3W H3WC 109.5 . . ?
Yb2 O4W H4WA 109.2 . . ?
Yb2 O4W H4WB 109.3 . . ?
H4WA O4W H4WB 109.5 . . ?
H5WB O5W H5WC 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
N1 C1 C2 C3 3(2) . . . . ?
C1 C2 C3 C4 -3(2) . . . . ?
C1 C2 C3 C11 177.7(14) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C11 C3 C4 C5 177.8(13) . . . . ?
C3 C4 C5 N1 6(2) . . . . ?
C3 C4 C5 C6 -174.5(13) . . . . ?
N1 C5 C6 N2 -2.9(18) . . . . ?
C4 C5 C6 N2 177.3(13) . . . . ?
N1 C5 C6 C7 179.9(14) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
N2 C6 C7 C8 -3(2) . . . . ?
C5 C6 C7 C8 174.2(13) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C6 C7 C8 C12 179.6(13) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C12 C8 C9 C10 -178.1(13) . . . . ?
C8 C9 C10 N2 0(2) . . . . ?
C4 C3 C11 O2 -140.3(15) . . . . ?
C2 C3 C11 O2 39(2) . . . . ?
C4 C3 C11 O1 41.8(19) . . . . ?
C2 C3 C11 O1 -139.1(14) . . . . ?
C9 C8 C12 O4 20(2) . . . . ?
C7 C8 C12 O4 -159.1(15) . . . . ?
C9 C8 C12 O3 -157.6(14) . . . . ?
C7 C8 C12 O3 23(2) . . . . ?
N3 C13 C14 C15 2(3) . . . . ?
C13 C14 C15 C16 -5(3) . . . . ?
C14 C15 C16 C17 5(3) . . . . ?
C15 C16 C17 N3 -1(3) . . . . ?
C15 C16 C17 C18 177.7(19) . . . . ?
C16 C17 C18 C23 -169.7(17) . . . . ?
N3 C17 C18 C23 9(2) . . . . ?
C16 C17 C18 C19 8(3) . . . . ?
N3 C17 C18 C19 -173.2(14) . . . . ?
C23 C18 C19 C20 -2(2) . . . . ?
C17 C18 C19 C20 -178.9(15) . . . . ?
C18 C19 C20 C21 4(2) . . . . ?
C19 C20 C21 C22 -3(2) . . . . ?
C20 C21 C22 C23 0(2) . . . . ?
C19 C18 C23 C22 -1(2) . . . . ?
C17 C18 C23 C22 176.2(14) . . . . ?
C19 C18 C23 Ir1 176.9(12) . . . . ?
C17 C18 C23 Ir1 -5.6(17) . . . . ?
C21 C22 C23 C18 2(2) . . . . ?
C21 C22 C23 Ir1 -175.7(12) . . . . ?
N4 C24 C25 C26 0(3) . . . . ?
C24 C25 C26 C27 0(3) . . . . ?
C25 C26 C27 C28 2(3) . . . . ?
C26 C27 C28 N4 -4(3) . . . . ?
C26 C27 C28 C29 179.3(16) . . . . ?
N4 C28 C29 C34 2(2) . . . . ?
C27 C28 C29 C34 179.1(16) . . . . ?
N4 C28 C29 C30 -179.5(15) . . . . ?
C27 C28 C29 C30 -2(3) . . . . ?
C34 C29 C30 C31 1(3) . . . . ?
C28 C29 C30 C31 -177.4(16) . . . . ?
C29 C30 C31 C32 0(3) . . . . ?
C30 C31 C32 C33 0(3) . . . . ?
C31 C32 C33 C34 0(3) . . . . ?
C30 C29 C34 C33 -2(2) . . . . ?
C28 C29 C34 C33 177.1(14) . . . . ?
C30 C29 C34 Ir1 176.7(13) . . . . ?
C28 C29 C34 Ir1 -4.7(17) . . . . ?
C32 C33 C34 C29 1(2) . . . . ?
C32 C33 C34 Ir1 -176.9(14) . . . . ?
N5 C35 C36 C37 1(2) . . . . ?
C35 C36 C37 C38 0(2) . . . . ?
C35 C36 C37 C45 -178.0(14) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C45 C37 C38 C39 178.1(14) . . . . ?
C37 C38 C39 N5 -1(2) . . . . ?
C37 C38 C39 C40 -177.5(14) . . . . ?
N5 C39 C40 C41 166.3(14) . . . . ?
C38 C39 C40 C41 -17(2) . . . . ?
N5 C39 C40 N6 -10.4(18) . . . . ?
C38 C39 C40 N6 166.3(14) . . . . ?
N6 C40 C41 C42 -7(2) . . . . ?
C39 C40 C41 C42 176.4(13) . . . . ?
C40 C41 C42 C43 1(2) . . . . ?
C40 C41 C42 C46 176.5(14) . . . . ?
C41 C42 C43 C44 4(2) . . . . ?
C46 C42 C43 C44 -171.6(13) . . . . ?
C42 C43 C44 N6 -3(2) . . . . ?
C38 C37 C45 O6 178.5(15) . . . . ?
C36 C37 C45 O6 -3(2) . . . . ?
C38 C37 C45 O5 -1(2) . . . . ?
C36 C37 C45 O5 177.7(15) . . . . ?
C43 C42 C46 O7 -30(2) . . . . ?
C41 C42 C46 O7 154.5(14) . . . . ?
C43 C42 C46 O8 146.7(14) . . . . ?
C41 C42 C46 O8 -29(2) . . . . ?
C52 C47 C48 C49 4(2) . . . . ?
Ir2 C47 C48 C49 -178.6(12) . . . . ?
C47 C48 C49 C50 2(3) . . . . ?
C48 C49 C50 C51 -5(3) . . . . ?
C49 C50 C51 C52 2(3) . . . . ?
C50 C51 C52 C47 3(2) . . . . ?
C50 C51 C52 C53 -178.7(15) . . . . ?
C48 C47 C52 C51 -6(2) . . . . ?
Ir2 C47 C52 C51 175.9(12) . . . . ?
C48 C47 C52 C53 175.7(13) . . . . ?
Ir2 C47 C52 C53 -2.2(17) . . . . ?
C51 C52 C53 N7 -176.7(15) . . . . ?
C47 C52 C53 N7 1(2) . . . . ?
C51 C52 C53 C54 9(3) . . . . ?
C47 C52 C53 C54 -172.9(16) . . . . ?
N7 C53 C54 C55 4(3) . . . . ?
C52 C53 C54 C55 177.4(16) . . . . ?
C53 C54 C55 C56 0(3) . . . . ?
C54 C55 C56 C57 -1(3) . . . . ?
C55 C56 C57 N7 -1(2) . . . . ?
C63 C58 C59 C60 1(2) . . . . ?
Ir2 C58 C59 C60 179.5(12) . . . . ?
C58 C59 C60 C61 0(2) . . . . ?
C59 C60 C61 C62 1(3) . . . . ?
C60 C61 C62 C63 -2(3) . . . . ?
C61 C62 C63 C58 4(2) . . . . ?
C61 C62 C63 C64 -179.9(15) . . . . ?
C59 C58 C63 C62 -3(2) . . . . ?
Ir2 C58 C63 C62 178.4(11) . . . . ?
C59 C58 C63 C64 -179.7(13) . . . . ?
Ir2 C58 C63 C64 1.7(16) . . . . ?
C62 C63 C64 C65 4(2) . . . . ?
C58 C63 C64 C65 -179.5(15) . . . . ?
C62 C63 C64 N8 179.5(14) . . . . ?
C58 C63 C64 N8 -3.8(18) . . . . ?
N8 C64 C65 C66 3(3) . . . . ?
C63 C64 C65 C66 178.4(16) . . . . ?
C64 C65 C66 C67 -2(3) . . . . ?
C65 C66 C67 C68 2(3) . . . . ?
C66 C67 C68 N8 -2(3) . . . . ?
N9 C69 C70 C71 -6(2) . . . . ?
C69 C70 C71 C72 8(2) . . . . ?
C69 C70 C71 C79 -175.7(14) . . . . ?
C70 C71 C72 C73 -4(2) . . . . ?
C79 C71 C72 C73 179.7(15) . . . . ?
C71 C72 C73 N9 -2(2) . . . . ?
C71 C72 C73 C74 175.2(14) . . . . ?
N9 C73 C74 N10 -12(2) . . . . ?
C72 C73 C74 N10 169.9(15) . . . . ?
N9 C73 C74 C75 164.3(14) . . . . ?
C72 C73 C74 C75 -13(2) . . . . ?
N10 C74 C75 C76 -2(2) . . . . ?
C73 C74 C75 C76 -178.5(14) . . . . ?
C74 C75 C76 C77 -2(2) . . . . ?
C74 C75 C76 C80 174.2(14) . . . . ?
C75 C76 C77 C78 4(2) . . . . ?
C80 C76 C77 C78 -171.6(14) . . . . ?
C76 C77 C78 N10 -4(2) . . . . ?
C70 C71 C79 O10 146.2(15) . . . . ?
C72 C71 C79 O10 -38(2) . . . . ?
C70 C71 C79 O9 -31(2) . . . . ?
C72 C71 C79 O9 145.3(16) . . . . ?
C75 C76 C80 O12 158.0(16) . . . . ?
C77 C76 C80 O12 -26(2) . . . . ?
C75 C76 C80 O11 -27(2) . . . . ?
C77 C76 C80 O11 148.5(15) . . . . ?
C86 C81 C82 C83 0(2) . . . . ?
Ir3 C81 C82 C83 -176.7(11) . . . . ?
C81 C82 C83 C84 0(2) . . . . ?
C82 C83 C84 C85 1(3) . . . . ?
C83 C84 C85 C86 -2(3) . . . . ?
C82 C81 C86 C85 -1(2) . . . . ?
Ir3 C81 C86 C85 175.9(12) . . . . ?
C82 C81 C86 C87 179.5(14) . . . . ?
Ir3 C81 C86 C87 -3.4(18) . . . . ?
C84 C85 C86 C81 2(2) . . . . ?
C84 C85 C86 C87 -178.6(16) . . . . ?
C81 C86 C87 N11 -2(2) . . . . ?
C85 C86 C87 N11 178.9(14) . . . . ?
C81 C86 C87 C88 -177.8(16) . . . . ?
C85 C86 C87 C88 3(3) . . . . ?
N11 C87 C88 C89 2(3) . . . . ?
C86 C87 C88 C89 177.8(16) . . . . ?
C87 C88 C89 C90 -3(3) . . . . ?
C88 C89 C90 C91 4(3) . . . . ?
C89 C90 C91 N11 -3(3) . . . . ?
C97 C92 C93 C94 4(2) . . . . ?
Ir3 C92 C93 C94 179.8(13) . . . . ?
C92 C93 C94 C95 -2(3) . . . . ?
C93 C94 C95 C96 2(3) . . . . ?
C94 C95 C96 C97 -3(3) . . . . ?
C95 C96 C97 C92 5(3) . . . . ?
C95 C96 C97 C98 -176.3(16) . . . . ?
C93 C92 C97 C96 -5(2) . . . . ?
Ir3 C92 C97 C96 178.6(13) . . . . ?
C93 C92 C97 C98 175.4(15) . . . . ?
Ir3 C92 C97 C98 -0.6(18) . . . . ?
C96 C97 C98 N12 -178.4(15) . . . . ?
C92 C97 C98 N12 1(2) . . . . ?
C96 C97 C98 C99 9(3) . . . . ?
C92 C97 C98 C99 -171.8(15) . . . . ?
N12 C98 C99 C100 3(2) . . . . ?
C97 C98 C99 C100 175.4(15) . . . . ?
C98 C99 C100 C101 0(2) . . . . ?
C99 C100 C101 C102 0(2) . . . . ?
C100 C101 C102 N12 -4(3) . . . . ?
N13 C103 C104 C105 4(2) . . . . ?
C103 C104 C105 C106 -5(2) . . . . ?
C103 C104 C105 C113 178.7(13) . . . . ?
C104 C105 C106 C107 1(2) . . . . ?
C113 C105 C106 C107 177.1(13) . . . . ?
C105 C106 C107 N13 4(2) . . . . ?
C105 C106 C107 C108 -176.1(13) . . . . ?
N13 C107 C108 N14 -1.7(19) . . . . ?
C106 C107 C108 N14 178.6(14) . . . . ?
N13 C107 C108 C109 -178.2(14) . . . . ?
C106 C107 C108 C109 2(2) . . . . ?
N14 C108 C109 C110 -1(2) . . . . ?
C107 C108 C109 C110 175.6(14) . . . . ?
C108 C109 C110 C111 2(2) . . . . ?
C108 C109 C110 C114 178.1(14) . . . . ?
C109 C110 C111 C112 -3(2) . . . . ?
C114 C110 C111 C112 -179.0(14) . . . . ?
C110 C111 C112 N14 2(2) . . . . ?
C106 C105 C113 O14 -132.7(16) . . . . ?
C104 C105 C113 O14 44(2) . . . . ?
C106 C105 C113 O13 48(2) . . . . ?
C104 C105 C113 O13 -135.2(14) . . . . ?
C111 C110 C114 O16 11(2) . . . . ?
C109 C110 C114 O16 -165.2(14) . . . . ?
C111 C110 C114 O15 -166.3(15) . . . . ?
C109 C110 C114 O15 17(2) . . . . ?
C120 C115 C116 C117 0(3) . . . . ?
Ir4 C115 C116 C117 -173.9(13) . . . . ?
C115 C116 C117 C118 -1(3) . . . . ?
C116 C117 C118 C119 1(3) . . . . ?
C117 C118 C119 C120 1(3) . . . . ?
C116 C115 C120 C119 1(2) . . . . ?
Ir4 C115 C120 C119 175.9(13) . . . . ?
C116 C115 C120 C121 179.4(15) . . . . ?
Ir4 C115 C120 C121 -6.1(18) . . . . ?
C118 C119 C120 C115 -2(3) . . . . ?
C118 C119 C120 C121 -179.5(17) . . . . ?
C115 C120 C121 N15 6(2) . . . . ?
C119 C120 C121 N15 -176.1(16) . . . . ?
C115 C120 C121 C122 -177.2(16) . . . . ?
C119 C120 C121 C122 1(3) . . . . ?
N15 C121 C122 C123 -4(3) . . . . ?
C120 C121 C122 C123 179.6(16) . . . . ?
C121 C122 C123 C124 2(3) . . . . ?
C122 C123 C124 C125 1(3) . . . . ?
C123 C124 C125 N15 -2(3) . . . . ?
C131 C126 C127 C128 2(2) . . . . ?
Ir4 C126 C127 C128 -177.1(13) . . . . ?
C126 C127 C128 C129 1(3) . . . . ?
C127 C128 C129 C130 -3(3) . . . . ?
C128 C129 C130 C131 1(3) . . . . ?
C129 C130 C131 C132 179.5(19) . . . . ?
C129 C130 C131 C126 3(3) . . . . ?
C127 C126 C131 C130 -5(2) . . . . ?
Ir4 C126 C131 C130 175.1(14) . . . . ?
C127 C126 C131 C132 178.6(17) . . . . ?
Ir4 C126 C131 C132 -2(2) . . . . ?
C130 C131 C132 N16 -178.8(18) . . . . ?
C126 C131 C132 N16 -2(3) . . . . ?
C130 C131 C132 C133 10(4) . . . . ?
C126 C131 C132 C133 -173(2) . . . . ?
N16 C132 C133 C134 4(4) . . . . ?
C131 C132 C133 C134 175(3) . . . . ?
C132 C133 C134 C135 0(5) . . . . ?
C133 C134 C135 C136 -2(4) . . . . ?
C134 C135 C136 N16 1(3) . . . . ?
C2 C1 N1 C5 1(2) . . . . ?
C2 C1 N1 Ir1 178.7(12) . . . . ?
C4 C5 N1 C1 -5(2) . . . . ?
C6 C5 N1 C1 174.7(12) . . . . ?
C4 C5 N1 Ir1 176.5(10) . . . . ?
C6 C5 N1 Ir1 -3.3(16) . . . . ?
C9 C10 N2 C6 -2(2) . . . . ?
C9 C10 N2 Ir1 176.6(10) . . . . ?
C7 C6 N2 C10 3(2) . . . . ?
C5 C6 N2 C10 -173.8(12) . . . . ?
C7 C6 N2 Ir1 -175.1(11) . . . . ?
C5 C6 N2 Ir1 7.6(16) . . . . ?
C14 C13 N3 C17 1(2) . . . . ?
C14 C13 N3 Ir1 -170.1(13) . . . . ?
C16 C17 N3 C13 -2(2) . . . . ?
C18 C17 N3 C13 179.0(14) . . . . ?
C16 C17 N3 Ir1 170.5(13) . . . . ?
C18 C17 N3 Ir1 -8.7(17) . . . . ?
C25 C24 N4 C28 -1(2) . . . . ?
C25 C24 N4 Ir1 177.5(14) . . . . ?
C27 C28 N4 C24 3(2) . . . . ?
C29 C28 N4 C24 -179.7(14) . . . . ?
C27 C28 N4 Ir1 -175.7(12) . . . . ?
C29 C28 N4 Ir1 1.7(17) . . . . ?
C36 C35 N5 C39 -2(2) . . . . ?
C36 C35 N5 Ir2 173.0(12) . . . . ?
C38 C39 N5 C35 2(2) . . . . ?
C40 C39 N5 C35 178.9(13) . . . . ?
C38 C39 N5 Ir2 -173.3(11) . . . . ?
C40 C39 N5 Ir2 3.5(16) . . . . ?
C43 C44 N6 C40 -3(2) . . . . ?
C43 C44 N6 Ir2 168.9(11) . . . . ?
C41 C40 N6 C44 8(2) . . . . ?
C39 C40 N6 C44 -175.2(13) . . . . ?
C41 C40 N6 Ir2 -164.3(12) . . . . ?
C39 C40 N6 Ir2 12.3(16) . . . . ?
C56 C57 N7 C53 4(2) . . . . ?
C56 C57 N7 Ir2 -175.8(12) . . . . ?
C54 C53 N7 C57 -6(2) . . . . ?
C52 C53 N7 C57 -179.9(13) . . . . ?
C54 C53 N7 Ir2 174.5(13) . . . . ?
C52 C53 N7 Ir2 0.2(17) . . . . ?
C67 C68 N8 C64 2(2) . . . . ?
C67 C68 N8 Ir2 178.8(13) . . . . ?
C65 C64 N8 C68 -3(2) . . . . ?
C63 C64 N8 C68 -178.9(13) . . . . ?
C65 C64 N8 Ir2 -179.9(12) . . . . ?
C63 C64 N8 Ir2 4.3(16) . . . . ?
C70 C69 N9 C73 0(2) . . . . ?
C70 C69 N9 Ir3 174.8(11) . . . . ?
C72 C73 N9 C69 5(2) . . . . ?
C74 C73 N9 C69 -173.3(14) . . . . ?
C72 C73 N9 Ir3 -170.8(12) . . . . ?
C74 C73 N9 Ir3 11.4(17) . . . . ?
C77 C78 N10 C74 0(2) . . . . ?
C77 C78 N10 Ir3 171.6(11) . . . . ?
C75 C74 N10 C78 3(2) . . . . ?
C73 C74 N10 C78 179.7(13) . . . . ?
C75 C74 N10 Ir3 -169.7(11) . . . . ?
C73 C74 N10 Ir3 7.1(17) . . . . ?
C90 C91 N11 C87 2(3) . . . . ?
C90 C91 N11 Ir3 177.7(14) . . . . ?
C88 C87 N11 C91 -1(2) . . . . ?
C86 C87 N11 C91 -177.6(14) . . . . ?
C88 C87 N11 Ir3 -177.7(12) . . . . ?
C86 C87 N11 Ir3 6.2(17) . . . . ?
C101 C102 N12 C98 7(2) . . . . ?
C101 C102 N12 Ir3 -172.0(13) . . . . ?
C99 C98 N12 C102 -7(2) . . . . ?
C97 C98 N12 C102 -179.6(13) . . . . ?
C99 C98 N12 Ir3 172.4(11) . . . . ?
C97 C98 N12 Ir3 -0.5(17) . . . . ?
C104 C103 N13 C107 0(2) . . . . ?
C104 C103 N13 Ir4 179.4(11) . . . . ?
C106 C107 N13 C103 -5(2) . . . . ?
C108 C107 N13 C103 175.8(13) . . . . ?
C106 C107 N13 Ir4 176.2(11) . . . . ?
C108 C107 N13 Ir4 -3.5(16) . . . . ?
C109 C108 N14 C112 1(2) . . . . ?
C107 C108 N14 C112 -176.1(14) . . . . ?
C109 C108 N14 Ir4 -177.4(11) . . . . ?
C107 C108 N14 Ir4 5.9(17) . . . . ?
C111 C112 N14 C108 -1(2) . . . . ?
C111 C112 N14 Ir4 176.5(12) . . . . ?
C124 C125 N15 C121 0(3) . . . . ?
C124 C125 N15 Ir4 -176.8(14) . . . . ?
C122 C121 N15 C125 3(2) . . . . ?
C120 C121 N15 C125 179.8(14) . . . . ?
C122 C121 N15 Ir4 -180.0(12) . . . . ?
C120 C121 N15 Ir4 -3.0(17) . . . . ?
C133 C132 N16 C136 -5(3) . . . . ?
C131 C132 N16 C136 -177.0(17) . . . . ?
C133 C132 N16 Ir4 176.7(18) . . . . ?
C131 C132 N16 Ir4 5(2) . . . . ?
C135 C136 N16 C132 3(3) . . . . ?
C135 C136 N16 Ir4 -179.3(16) . . . . ?
O2 C11 O1 Yb1 -102.4(18) . . . . ?
C3 C11 O1 Yb1 75.3(18) . . . . ?
O4 C12 O3 Yb1 7(3) . . . 1_565 ?
C8 C12 O3 Yb1 -175.4(10) . . . 1_565 ?
O6 C45 O5 Yb1 79(4) . . . . ?
C37 C45 O5 Yb1 -102(4) . . . . ?
O8 C46 O7 Yb2 -44(4) . . . 1_575 ?
C42 C46 O7 Yb2 132(3) . . . 1_575 ?
O10 C79 O9 Yb1 -60(3) . . . . ?
C71 C79 O9 Yb1 117(2) . . . . ?
O12 C80 O11 Yb2 -101(3) . . . . ?
C76 C80 O11 Yb2 85(3) . . . . ?
O14 C113 O13 Yb2 -101.5(19) . . . . ?
C105 C113 O13 Yb2 77.6(19) . . . . ?
O16 C114 O15 Yb2 9(3) . . . 1_565 ?
C110 C114 O15 Yb2 -174.1(11) . . . 1_565 ?
O20 N18 O21 O21 178(4) . . . 3_757 ?
O22 N18 O21 O21 15(6) . . . 3_757 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5W H5WC O10 0.85 2.03 2.872(19) 169.4 1_565 yes
O5W H5WB O6 0.85 2.03 2.756(19) 142.6 1_565 yes
O3W H3WC O8W^b 0.85 2.26 2.81(4) 122.4 1_545 yes
O3W H3WC O6W^a 0.85 2.00 2.81(3) 159.0 1_545 yes
O3W H3WB O8 0.85 1.88 2.678(15) 156.9 1_545 yes
O1W H1WB O10 0.85 1.91 2.702(15) 153.7 1_565 yes
O1W H1WA O3W 0.85 2.05 2.895(16) 170.7 1_565 yes
O27 H27A O18^a 0.85 1.72 2.51(4) 153.6 3_676 yes
O27 H27A N17^a 0.85 2.55 3.39(3) 169.1 3_676 yes
O25 H25B O7W^a 0.85 2.22 2.67(4) 113.5 . yes
O25 H25B O8W^b 0.85 1.87 2.57(5) 137.6 . yes
O25 H25B O6W^a 0.85 2.09 2.72(4) 131.0 . yes
O24 H24A O5W 0.84 1.96 2.69(2) 144.1 . yes
C136 H136 O16 0.95 2.30 3.07(3) 137.2 1_545 yes
C136 H136 N13 0.95 2.63 3.20(2) 119.2 . yes
C133 H133 O7W^a 0.95 2.66 3.23(4) 119.1 2_636 yes
C125 H125 O27 0.95 2.51 3.15(3) 125.0 1_545 yes
C125 H125 N14 0.95 2.70 3.28(2) 120.1 . yes
C124 H124 O17^a 0.95 2.38 3.26(3) 155.7 3_666 yes
C106 H106 O8 0.95 2.54 3.49(2) 173.0 1_545 yes
C104 H104 O27 0.95 2.64 3.50(3) 150.0 1_535 yes
C102 H102 O12 0.95 2.43 3.24(2) 142.7 1_565 yes
C102 H102 N9 0.95 2.69 3.25(2) 118.5 . yes
C91 H91 O2 0.95 2.47 3.135(19) 127.2 1_545 yes
C91 H91 N10 0.95 2.64 3.21(2) 119.0 . yes
C90 H90 O20^a 0.95 2.66 3.49(3) 145.5 1_545 yes
C88 H88 O22^a 0.95 2.48 3.33(4) 149.2 3_757 yes
C72 H72 O1 0.95 2.59 3.209(18) 122.8 1_545 yes
C70 H70 O2 0.95 2.40 3.209(18) 142.2 . yes
C68 H68 O14 0.95 2.64 3.34(2) 130.2 1_565 yes
C68 H68 N5 0.95 2.63 3.21(2) 119.4 . yes
C65 H65 O17^a 0.95 2.66 3.55(3) 156.6 3_676 yes
C57 H57 O6 0.95 2.29 3.099(18) 142.0 1_565 yes
C57 H57 N6 0.95 2.67 3.26(2) 120.3 . yes
C43 H43 O14 0.95 2.40 3.248(18) 148.1 1_575 yes
C41 H41 O13 0.95 2.63 3.376(19) 135.3 1_565 yes
C38 H38 O1W 0.95 2.49 3.402(18) 160.2 . yes
C25 H25 O21^a 0.95 2.29 3.17(4) 153.5 1_565 yes
C24 H24 O26 0.95 2.53 3.10(3) 118.9 . yes
C24 H24 N2 0.95 2.66 3.23(2) 119.4 . yes
C13 H13 O4 0.95 2.39 3.09(2) 129.8 1_545 yes
C13 H13 N1 0.95 2.59 3.17(2) 119.7 . yes
C7 H7 O10 0.95 2.58 3.52(2) 169.1 1_565 yes
C2 H2 O26 0.95 2.58 3.46(3) 153.1 1_545 yes

_refine_diff_density_max         5.315
_refine_diff_density_min         -3.216
_refine_diff_density_rms         0.270



