# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 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_test_a
_database_code_depnum_ccdc_archive 'CCDC 2009438'
loop_
_audit_author_name
_audit_author_address
'Carsten Streb'
;Ulm University
Germany
;
_audit_update_record             
;
2020-06-12 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_test_a              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Due to the extremely small size, no diffraction data was observed at high 2Theta values
;
# Added during the CSD deposition process: Friday 12 June 2020 11:28 AM
# end Validation Reply Form

_audit_creation_date             2020-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H64 Ir2 Mn Mo6 N10 O24, C16 H36 N'
_chemical_formula_sum            'C92 H100 Ir2 Mn Mo6 N11 O24'
_chemical_formula_weight         2758.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.266(7)
_cell_length_b                   12.878(3)
_cell_length_c                   27.879(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.04(3)
_cell_angle_gamma                90
_cell_volume                     11015(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    123
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      1.5
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    3.244
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5408
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40759
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        20.814
_diffrn_reflns_theta_max         20.814
_diffrn_reflns_theta_min         1.536
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4641
_reflns_number_total             5761
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.712
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.00021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         5761
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²+28.9648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1068
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C25(H25A,H25B), C34(H34A,H34B), C38(H38A,H38B), C40(H40A,
 H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C27(H27), C28(H28),
  C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C37(H37), C39(H39)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.56602(3) -0.07299(7) 0.43593(3) 0.0615(3) Uani 1 1 d . . . . .
Mo2 Mo 0.41868(3) 0.16312(7) 0.44799(3) 0.0623(3) Uani 1 1 d . . . . .
Mo3 Mo 0.48520(3) 0.09037(8) 0.38463(3) 0.0661(3) Uani 1 1 d . . . . .
Mn1 Mn 0.5000 0.0000 0.5000 0.0397(4) Uani 1 2 d S T P . .
O1 O 0.50658(18) 0.0592(5) 0.5672(2) 0.0555(16) Uani 1 1 d . . . . .
O2 O 0.56365(16) -0.0071(4) 0.5108(2) 0.0540(16) Uani 1 1 d . . . . .
O3 O 0.49312(18) 0.1379(4) 0.4663(2) 0.0571(16) Uani 1 1 d . . . . .
O4 O 0.36474(19) 0.1365(5) 0.4342(2) 0.0660(18) Uani 1 1 d . . . . .
O5 O 0.62062(19) -0.0540(5) 0.4510(3) 0.0684(18) Uani 1 1 d . . . . .
O6 O 0.5521(2) -0.1420(5) 0.3814(2) 0.074(2) Uani 1 1 d . . . . .
O7 O 0.43537(19) 0.1886(5) 0.5194(2) 0.0630(17) Uani 1 1 d . . . . .
O8 O 0.42889(19) 0.0853(5) 0.3940(2) 0.0624(17) Uani 1 1 d . . . . .
O9 O 0.54666(19) 0.0633(5) 0.4124(2) 0.0663(18) Uani 1 1 d . . . . .
O10 O 0.4211(2) 0.2880(5) 0.4287(3) 0.079(2) Uani 1 1 d . . . . .
O11 O 0.4874(2) 0.2170(6) 0.3683(3) 0.085(2) Uani 1 1 d . . . . .
O12 O 0.4726(2) 0.0216(7) 0.3296(2) 0.086(2) Uani 1 1 d . . . . .
N1 N 0.7061(2) 0.6993(6) 0.7020(3) 0.056(2) Uani 1 1 d . . . . .
N2 N 0.7079(2) 0.5047(6) 0.6537(3) 0.055(2) Uani 1 1 d . . . . .
N3 N 0.8013(3) 0.5649(6) 0.6586(2) 0.058(2) Uani 1 1 d . . . . .
N4 N 0.7175(3) 0.6597(6) 0.5979(3) 0.058(2) Uani 1 1 d . . . . .
N5 N 0.5879(2) 0.2623(6) 0.5585(3) 0.064(2) Uani 1 1 d . . . . .
C1 C 0.7552(3) 0.6395(7) 0.7795(3) 0.045(2) Uani 1 1 d . . . . .
C2 C 0.6463(3) 0.3478(7) 0.6204(4) 0.060(3) Uani 1 1 d . . . . .
C3 C 0.7777(3) 0.5995(7) 0.7482(3) 0.052(2) Uani 1 1 d . . . . .
C4 C 0.6498(3) 0.4270(8) 0.5886(4) 0.064(3) Uani 1 1 d . . . . .
H4 H 0.6305 0.4289 0.5550 0.077 Uiso 1 1 calc R . . . .
C5 C 0.6679(3) 0.7414(7) 0.6746(3) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.6618 0.7449 0.6391 0.066 Uiso 1 1 calc R . . . .
C6 C 0.6815(3) 0.5054(7) 0.6053(3) 0.053(2) Uani 1 1 d . . . . .
C7 C 0.8160(3) 0.5449(7) 0.7728(3) 0.059(2) Uani 1 1 d . . . . .
H7 H 0.8333 0.5183 0.7535 0.070 Uiso 1 1 calc R . . . .
C8 C 0.7150(3) 0.6944(7) 0.7542(3) 0.048(2) Uani 1 1 d . . . . .
C9 C 0.7830(3) 0.8568(7) 0.6921(3) 0.058(3) Uani 1 1 d . . . . .
H9 H 0.7549 0.8764 0.6929 0.069 Uiso 1 1 calc R . . . .
C10 C 0.6879(3) 0.5886(7) 0.5730(4) 0.054(2) Uani 1 1 d . . . . .
C11 C 0.7689(3) 0.6237(7) 0.8314(4) 0.059(3) Uani 1 1 d . . . . .
H11 H 0.7523 0.6510 0.8512 0.071 Uiso 1 1 calc R . . . .
C12 C 0.5250(3) 0.2143(7) 0.4932(4) 0.064(3) Uani 1 1 d . . . . .
H12A H 0.5095 0.2743 0.5019 0.077 Uiso 1 1 calc R . . . .
H12B H 0.5413 0.2395 0.4707 0.077 Uiso 1 1 calc R . . . .
C13 C 0.8027(3) 0.4666(9) 0.6422(4) 0.067(3) Uani 1 1 d . . . . .
H13 H 0.7764 0.4276 0.6324 0.080 Uiso 1 1 calc R . . . .
C14 C 0.6740(3) 0.3489(7) 0.6694(4) 0.057(2) Uani 1 1 d . . . . .
H14 H 0.6721 0.2963 0.6925 0.068 Uiso 1 1 calc R . . . .
C15 C 0.8404(4) 0.4196(9) 0.6388(4) 0.070(3) Uani 1 1 d . . . . .
H15 H 0.8401 0.3504 0.6269 0.084 Uiso 1 1 calc R . . . .
C16 C 0.7917(3) 0.7522(7) 0.6856(3) 0.054(2) Uani 1 1 d . . . . .
C17 C 0.6377(3) 0.7789(8) 0.6944(4) 0.062(3) Uani 1 1 d . . . . .
H17 H 0.6109 0.8060 0.6732 0.074 Uiso 1 1 calc R . . . .
C18 C 0.7042(3) 0.4267(7) 0.6841(3) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.7235 0.4256 0.7177 0.066 Uiso 1 1 calc R . . . .
C19 C 0.7038(3) 0.7522(8) 0.5198(4) 0.067(3) Uani 1 1 d . . . . .
H19 H 0.7102 0.8106 0.5026 0.080 Uiso 1 1 calc R . . . .
C20 C 0.6649(3) 0.5984(8) 0.5217(4) 0.060(3) Uani 1 1 d . . . . .
H20 H 0.6434 0.5483 0.5057 0.072 Uiso 1 1 calc R . . . .
C21 C 0.8389(3) 0.6243(8) 0.6705(4) 0.057(2) Uani 1 1 d . . . . .
C22 C 0.8648(3) 0.8061(9) 0.6886(4) 0.068(3) Uani 1 1 d . . . . .
H22 H 0.8929 0.7880 0.6871 0.082 Uiso 1 1 calc R . . . .
C23 C 0.6133(3) 0.2631(8) 0.6020(4) 0.068(3) Uani 1 1 d . . . . .
H23 H 0.6118 0.2086 0.6244 0.082 Uiso 1 1 calc R . . . .
C24 C 0.6731(3) 0.6797(8) 0.4941(3) 0.063(3) Uani 1 1 d . . . . .
C25 C 0.5873(3) 0.0851(7) 0.5318(4) 0.057(2) Uani 1 1 d . . . . .
H25A H 0.6026 0.1115 0.5086 0.068 Uiso 1 1 calc R . . . .
H25B H 0.6095 0.0676 0.5642 0.068 Uiso 1 1 calc R . . . .
C26 C 0.8335(3) 0.7298(7) 0.6833(3) 0.054(2) Uani 1 1 d . . . . .
C27 C 0.6856(3) 0.7366(7) 0.7753(4) 0.057(2) Uani 1 1 d . . . . .
H27 H 0.6924 0.7377 0.8110 0.069 Uiso 1 1 calc R . . . .
C28 C 0.7251(3) 0.7385(8) 0.5711(3) 0.059(3) Uani 1 1 d . . . . .
H28 H 0.7463 0.7885 0.5879 0.071 Uiso 1 1 calc R . . . .
C29 C 0.8148(3) 0.9326(8) 0.6973(4) 0.067(3) Uani 1 1 d . . . . .
H29 H 0.8080 1.0031 0.7016 0.080 Uiso 1 1 calc R . . . .
C30 C 0.6466(3) 0.7771(8) 0.7461(4) 0.065(3) Uani 1 1 d . . . . .
H30 H 0.6262 0.8034 0.7612 0.078 Uiso 1 1 calc R . . . .
C31 C 0.5571(3) 0.1720(7) 0.5411(4) 0.057(3) Uani 1 1 d . . . . .
C32 C 0.8295(3) 0.5286(8) 0.8252(4) 0.064(3) Uani 1 1 d . . . . .
H32 H 0.8550 0.4890 0.8406 0.077 Uiso 1 1 calc R . . . .
C33 C 0.8062(3) 0.5692(8) 0.8541(4) 0.062(3) Uani 1 1 d . . . . .
H33 H 0.8158 0.5596 0.8897 0.075 Uiso 1 1 calc R . . . .
C34 C 0.5366(3) 0.1442(7) 0.5823(4) 0.064(3) Uani 1 1 d . . . . .
H34A H 0.5599 0.1253 0.6136 0.077 Uiso 1 1 calc R . . . .
H34B H 0.5211 0.2056 0.5896 0.077 Uiso 1 1 calc R . . . .
C35 C 0.8556(3) 0.9069(9) 0.6961(4) 0.068(3) Uani 1 1 d . . . . .
H35 H 0.8774 0.9589 0.7006 0.082 Uiso 1 1 calc R . . . .
C36 C 0.6512(4) 0.6870(9) 0.4382(4) 0.083(3) Uani 1 1 d . . . . .
H36A H 0.6388 0.7566 0.4297 0.124 Uiso 1 1 calc GR . . . .
H36B H 0.6278 0.6352 0.4279 0.124 Uiso 1 1 calc GR . . . .
H36C H 0.6726 0.6739 0.4205 0.124 Uiso 1 1 calc GR . . . .
C37 C 0.8777(3) 0.5760(9) 0.6690(4) 0.077(3) Uani 1 1 d . . . . .
H37 H 0.9042 0.6141 0.6793 0.092 Uiso 1 1 calc R . . . .
C39 C 0.8782(4) 0.4766(9) 0.6532(4) 0.080(3) Uani 1 1 d . . . . .
H39 H 0.9048 0.4463 0.6521 0.095 Uiso 1 1 calc R . . . .
Ir1 Ir 0.75134(2) 0.63140(3) 0.67478(2) 0.04984(19) Uani 1 1 d . . . A 4
N6 N 0.5000 0.5989(10) 0.7500 0.081(4) Uani 1 2 d S T P . .
C38 C 0.5535(4) 0.6148(9) 0.8405(4) 0.084(3) Uani 1 1 d . . . . .
H38A H 0.5333 0.5934 0.8592 0.101 Uiso 1 1 calc R . . . .
H38B H 0.5676 0.5516 0.8326 0.101 Uiso 1 1 calc R . . . .
C40 C 0.5276(4) 0.6687(8) 0.7912(4) 0.075(3) Uani 1 1 d . . . . .
H40A H 0.5084 0.7212 0.7992 0.090 Uiso 1 1 calc R . . . .
H40B H 0.5485 0.7062 0.7778 0.090 Uiso 1 1 calc R . . . .
C41 C 0.5625(4) 0.5843(10) 0.7116(5) 0.090(4) Uani 1 1 d . . . . .
H41A H 0.5866 0.6077 0.7412 0.107 Uiso 1 1 calc R . . . .
H41B H 0.5492 0.6462 0.6917 0.107 Uiso 1 1 calc R . . . .
C42 C 0.5286(4) 0.5276(9) 0.7291(5) 0.083(3) Uani 1 1 d . . . . .
H42A H 0.5437 0.4774 0.7557 0.099 Uiso 1 1 calc R . . . .
H42B H 0.5096 0.4875 0.7004 0.099 Uiso 1 1 calc R . . . .
C43 C 0.5803(4) 0.5103(11) 0.6788(5) 0.100(4) Uani 1 1 d . . . . .
H43A H 0.6081 0.5383 0.6762 0.120 Uiso 1 1 calc R . . . .
H43B H 0.5863 0.4416 0.6954 0.120 Uiso 1 1 calc R . . . .
C44 C 0.6109(4) 0.6418(11) 0.9237(5) 0.110(4) Uani 1 1 d . . . . .
H44A H 0.6278 0.5811 0.9196 0.165 Uiso 1 1 calc GR . . . .
H44B H 0.5893 0.6207 0.9400 0.165 Uiso 1 1 calc GR . . . .
H44C H 0.6305 0.6937 0.9447 0.165 Uiso 1 1 calc GR . . . .
C45 C 0.5882(4) 0.6871(11) 0.8735(6) 0.111(4) Uani 1 1 d . . . . .
H45A H 0.6099 0.7028 0.8560 0.133 Uiso 1 1 calc R . . . .
H45B H 0.5743 0.7533 0.8781 0.133 Uiso 1 1 calc R . . . .
C46 C 0.5485(5) 0.4972(13) 0.6264(6) 0.129(5) Uani 1 1 d . . . . .
H46A H 0.5636 0.4667 0.6042 0.194 Uiso 1 1 calc GR . . . .
H46B H 0.5366 0.5651 0.6132 0.194 Uiso 1 1 calc GR . . . .
H46C H 0.5247 0.4513 0.6278 0.194 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 2.324(6) 5_656 ?
Mo1 O2 2.278(6) . ?
Mo1 O5 1.698(6) . ?
Mo1 O6 1.698(6) . ?
Mo1 O7 1.950(7) 5_656 ?
Mo1 O9 1.910(7) . ?
Mo2 O2 2.297(6) 5_656 ?
Mo2 O3 2.318(6) . ?
Mo2 O4 1.697(6) . ?
Mo2 O7 1.924(6) . ?
Mo2 O8 1.919(7) . ?
Mo2 O10 1.705(7) . ?
Mo3 O1 2.316(6) 5_656 ?
Mo3 O3 2.295(6) . ?
Mo3 O8 1.916(6) . ?
Mo3 O9 1.924(6) . ?
Mo3 O11 1.700(7) . ?
Mo3 O12 1.709(7) . ?
Mn1 O1 1.972(6) . ?
Mn1 O1 1.972(6) 5_656 ?
Mn1 O2 1.983(5) 5_656 ?
Mn1 O2 1.983(5) . ?
Mn1 O3 1.989(6) 5_656 ?
Mn1 O3 1.989(6) . ?
O1 Mo1 2.324(6) 5_656 ?
O1 Mo3 2.316(6) 5_656 ?
O1 C34 1.436(10) . ?
O2 Mo2 2.297(6) 5_656 ?
O2 C25 1.434(10) . ?
O3 C12 1.452(10) . ?
O7 Mo1 1.950(7) 5_656 ?
N1 C5 1.348(11) . ?
N1 C8 1.393(11) . ?
N1 Ir1 2.039(8) . ?
N2 C6 1.355(11) . ?
N2 C18 1.345(11) . ?
N2 Ir1 2.112(8) . ?
N3 C13 1.352(12) . ?
N3 C21 1.384(11) . ?
N3 Ir1 1.996(8) . ?
N4 C10 1.351(12) . ?
N4 C28 1.325(11) . ?
N4 Ir1 2.115(8) . ?
N5 C23 1.235(12) . ?
N5 C31 1.507(11) . ?
C1 C3 1.396(12) . ?
C1 C8 1.453(12) . ?
C1 C11 1.389(12) . ?
C2 C4 1.378(13) . ?
C2 C14 1.381(13) . ?
C2 C23 1.502(13) . ?
C3 C7 1.403(12) . ?
C3 Ir1 2.000(9) . ?
C4 H4 0.9500 . ?
C4 C6 1.409(13) . ?
C5 H5 0.9500 . ?
C5 C17 1.349(13) . ?
C6 C10 1.453(13) . ?
C7 H7 0.9500 . ?
C7 C32 1.406(13) . ?
C8 C27 1.375(12) . ?
C9 H9 0.9500 . ?
C9 C16 1.398(13) . ?
C9 C29 1.389(13) . ?
C10 C20 1.400(13) . ?
C11 H11 0.9500 . ?
C11 C33 1.368(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C31 1.515(13) . ?
C13 H13 0.9500 . ?
C13 C15 1.389(13) . ?
C14 H14 0.9500 . ?
C14 C18 1.369(12) . ?
C15 H15 0.9500 . ?
C15 C39 1.372(15) . ?
C16 C26 1.400(12) . ?
C16 Ir1 1.990(9) . ?
C17 H17 0.9500 . ?
C17 C30 1.380(13) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C24 1.387(14) . ?
C19 C28 1.393(13) . ?
C20 H20 0.9500 . ?
C20 C24 1.372(14) . ?
C21 C26 1.430(13) . ?
C21 C37 1.411(14) . ?
C22 H22 0.9500 . ?
C22 C26 1.385(13) . ?
C22 C35 1.362(14) . ?
C23 H23 0.9500 . ?
C24 C36 1.504(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C31 1.555(13) . ?
C27 H27 0.9500 . ?
C27 C30 1.371(12) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C35 1.369(14) . ?
C30 H30 0.9500 . ?
C31 C34 1.535(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.364(13) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C39 1.355(15) . ?
C39 H39 0.9500 . ?
N6 C40 1.512(12) 2_656 ?
N6 C40 1.512(12) . ?
N6 C42 1.539(13) 2_656 ?
N6 C42 1.539(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C40 1.535(15) . ?
C38 C45 1.525(16) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.514(15) . ?
C41 C43 1.550(16) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C46 1.511(17) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C45 1.485(17) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mo1 O1 71.69(19) . 5_656 ?
O5 Mo1 O1 162.7(3) . 5_656 ?
O5 Mo1 O2 92.6(3) . . ?
O5 Mo1 O6 105.3(3) . . ?
O5 Mo1 O7 100.3(3) . 5_656 ?
O5 Mo1 O9 99.0(3) . . ?
O6 Mo1 O1 91.3(3) . 5_656 ?
O6 Mo1 O2 160.4(3) . . ?
O6 Mo1 O7 96.9(3) . 5_656 ?
O6 Mo1 O9 101.9(3) . . ?
O7 Mo1 O1 82.0(2) 5_656 5_656 ?
O7 Mo1 O2 71.7(2) 5_656 . ?
O9 Mo1 O1 72.4(2) . 5_656 ?
O9 Mo1 O2 82.6(2) . . ?
O9 Mo1 O7 148.3(3) . 5_656 ?
O2 Mo2 O3 71.80(19) 5_656 . ?
O4 Mo2 O2 90.9(3) . 5_656 ?
O4 Mo2 O3 160.3(3) . . ?
O4 Mo2 O7 102.0(3) . . ?
O4 Mo2 O8 97.4(3) . . ?
O4 Mo2 O10 105.2(3) . . ?
O7 Mo2 O2 71.7(2) . 5_656 ?
O7 Mo2 O3 81.8(2) . . ?
O8 Mo2 O2 81.8(2) . 5_656 ?
O8 Mo2 O3 71.5(2) . . ?
O8 Mo2 O7 147.1(3) . . ?
O10 Mo2 O2 162.6(3) . 5_656 ?
O10 Mo2 O3 93.2(3) . . ?
O10 Mo2 O7 98.0(3) . . ?
O10 Mo2 O8 102.2(3) . . ?
O3 Mo3 O1 71.9(2) . 5_656 ?
O8 Mo3 O1 80.5(2) . 5_656 ?
O8 Mo3 O3 72.1(2) . . ?
O8 Mo3 O9 147.3(3) . . ?
O9 Mo3 O1 72.4(2) . 5_656 ?
O9 Mo3 O3 82.2(2) . . ?
O11 Mo3 O1 161.1(3) . 5_656 ?
O11 Mo3 O3 90.5(3) . . ?
O11 Mo3 O8 100.9(3) . . ?
O11 Mo3 O9 99.1(3) . . ?
O11 Mo3 O12 105.9(4) . . ?
O12 Mo3 O1 92.5(3) . 5_656 ?
O12 Mo3 O3 162.2(3) . . ?
O12 Mo3 O8 97.7(3) . . ?
O12 Mo3 O9 101.4(3) . . ?
O1 Mn1 O1 180.0 5_656 . ?
O1 Mn1 O2 94.1(2) . . ?
O1 Mn1 O2 85.9(2) . 5_656 ?
O1 Mn1 O2 85.9(2) 5_656 . ?
O1 Mn1 O2 94.1(2) 5_656 5_656 ?
O1 Mn1 O3 93.8(2) 5_656 5_656 ?
O1 Mn1 O3 93.8(2) . . ?
O1 Mn1 O3 86.2(2) 5_656 . ?
O1 Mn1 O3 86.2(2) . 5_656 ?
O2 Mn1 O2 180.0 . 5_656 ?
O2 Mn1 O3 85.9(2) 5_656 . ?
O2 Mn1 O3 94.1(2) . . ?
O2 Mn1 O3 94.1(2) 5_656 5_656 ?
O2 Mn1 O3 85.9(2) . 5_656 ?
O3 Mn1 O3 180.0 5_656 . ?
Mo3 O1 Mo1 91.0(2) 5_656 5_656 ?
Mn1 O1 Mo1 100.6(2) . 5_656 ?
Mn1 O1 Mo3 100.9(2) . 5_656 ?
C34 O1 Mo1 122.2(6) . 5_656 ?
C34 O1 Mo3 121.2(5) . 5_656 ?
C34 O1 Mn1 115.9(5) . . ?
Mo1 O2 Mo2 93.4(2) . 5_656 ?
Mn1 O2 Mo1 101.8(2) . . ?
Mn1 O2 Mo2 101.6(2) . 5_656 ?
C25 O2 Mo1 121.2(5) . . ?
C25 O2 Mo2 120.2(5) . 5_656 ?
C25 O2 Mn1 114.7(5) . . ?
Mo3 O3 Mo2 91.7(2) . . ?
Mn1 O3 Mo2 100.7(2) . . ?
Mn1 O3 Mo3 101.1(2) . . ?
C12 O3 Mo2 122.6(5) . . ?
C12 O3 Mo3 122.4(6) . . ?
C12 O3 Mn1 113.8(5) . . ?
Mo2 O7 Mo1 118.4(3) . 5_656 ?
Mo3 O8 Mo2 119.3(3) . . ?
Mo1 O9 Mo3 119.4(3) . . ?
C5 N1 C8 117.8(8) . . ?
C5 N1 Ir1 126.6(6) . . ?
C8 N1 Ir1 115.5(5) . . ?
C6 N2 Ir1 115.6(6) . . ?
C18 N2 C6 118.8(8) . . ?
C18 N2 Ir1 125.6(6) . . ?
C13 N3 C21 118.7(9) . . ?
C13 N3 Ir1 126.3(7) . . ?
C21 N3 Ir1 114.7(6) . . ?
C10 N4 Ir1 117.6(6) . . ?
C28 N4 C10 117.1(8) . . ?
C28 N4 Ir1 125.1(6) . . ?
C23 N5 C31 119.5(9) . . ?
C3 C1 C8 115.7(7) . . ?
C11 C1 C3 122.5(8) . . ?
C11 C1 C8 121.8(8) . . ?
C4 C2 C14 118.2(9) . . ?
C4 C2 C23 120.6(9) . . ?
C14 C2 C23 121.2(10) . . ?
C1 C3 C7 115.4(8) . . ?
C1 C3 Ir1 115.2(6) . . ?
C7 C3 Ir1 129.3(7) . . ?
C2 C4 H4 119.5 . . ?
C2 C4 C6 120.9(9) . . ?
C6 C4 H4 119.5 . . ?
N1 C5 H5 117.9 . . ?
N1 C5 C17 124.2(9) . . ?
C17 C5 H5 117.9 . . ?
N2 C6 C4 119.5(9) . . ?
N2 C6 C10 117.0(8) . . ?
C4 C6 C10 123.5(9) . . ?
C3 C7 H7 119.2 . . ?
C3 C7 C32 121.6(9) . . ?
C32 C7 H7 119.2 . . ?
N1 C8 C1 113.2(7) . . ?
C27 C8 N1 118.9(8) . . ?
C27 C8 C1 127.9(8) . . ?
C16 C9 H9 119.3 . . ?
C29 C9 H9 119.3 . . ?
C29 C9 C16 121.4(9) . . ?
N4 C10 C6 113.4(8) . . ?
N4 C10 C20 122.0(9) . . ?
C20 C10 C6 124.6(9) . . ?
C1 C11 H11 119.7 . . ?
C33 C11 C1 120.7(9) . . ?
C33 C11 H11 119.7 . . ?
O3 C12 H12A 108.9 . . ?
O3 C12 H12B 108.9 . . ?
O3 C12 C31 113.2(7) . . ?
H12A C12 H12B 107.7 . . ?
C31 C12 H12A 108.9 . . ?
C31 C12 H12B 108.9 . . ?
N3 C13 H13 118.2 . . ?
N3 C13 C15 123.6(10) . . ?
C15 C13 H13 118.2 . . ?
C2 C14 H14 120.5 . . ?
C18 C14 C2 119.1(9) . . ?
C18 C14 H14 120.5 . . ?
C13 C15 H15 121.1 . . ?
C39 C15 C13 117.8(10) . . ?
C39 C15 H15 121.1 . . ?
C9 C16 C26 115.9(8) . . ?
C9 C16 Ir1 128.8(7) . . ?
C26 C16 Ir1 115.2(7) . . ?
C5 C17 H17 120.8 . . ?
C5 C17 C30 118.5(9) . . ?
C30 C17 H17 120.8 . . ?
N2 C18 C14 123.5(8) . . ?
N2 C18 H18 118.2 . . ?
C14 C18 H18 118.2 . . ?
C24 C19 H19 120.3 . . ?
C24 C19 C28 119.5(10) . . ?
C28 C19 H19 120.3 . . ?
C10 C20 H20 119.8 . . ?
C24 C20 C10 120.5(9) . . ?
C24 C20 H20 119.8 . . ?
N3 C21 C26 114.8(8) . . ?
N3 C21 C37 118.0(9) . . ?
C37 C21 C26 127.2(9) . . ?
C26 C22 H22 119.8 . . ?
C35 C22 H22 119.8 . . ?
C35 C22 C26 120.4(10) . . ?
N5 C23 C2 121.7(10) . . ?
N5 C23 H23 119.1 . . ?
C2 C23 H23 119.1 . . ?
C19 C24 C36 121.7(10) . . ?
C20 C24 C19 117.1(8) . . ?
C20 C24 C36 121.1(10) . . ?
O2 C25 H25A 109.1 . . ?
O2 C25 H25B 109.1 . . ?
O2 C25 C31 112.5(7) . . ?
H25A C25 H25B 107.8 . . ?
C31 C25 H25A 109.1 . . ?
C31 C25 H25B 109.1 . . ?
C16 C26 C21 113.7(8) . . ?
C22 C26 C16 122.1(9) . . ?
C22 C26 C21 124.0(9) . . ?
C8 C27 H27 119.2 . . ?
C30 C27 C8 121.5(9) . . ?
C30 C27 H27 119.2 . . ?
N4 C28 C19 123.7(9) . . ?
N4 C28 H28 118.1 . . ?
C19 C28 H28 118.1 . . ?
C9 C29 H29 119.6 . . ?
C35 C29 C9 120.8(10) . . ?
C35 C29 H29 119.6 . . ?
C17 C30 H30 120.5 . . ?
C27 C30 C17 118.9(9) . . ?
C27 C30 H30 120.5 . . ?
N5 C31 C12 102.1(7) . . ?
N5 C31 C25 103.0(7) . . ?
N5 C31 C34 109.5(8) . . ?
C12 C31 C25 113.8(8) . . ?
C12 C31 C34 114.0(8) . . ?
C34 C31 C25 113.1(8) . . ?
C7 C32 H32 119.7 . . ?
C33 C32 C7 120.6(9) . . ?
C33 C32 H32 119.7 . . ?
C11 C33 H33 120.4 . . ?
C32 C33 C11 119.2(9) . . ?
C32 C33 H33 120.4 . . ?
O1 C34 C31 111.5(7) . . ?
O1 C34 H34A 109.3 . . ?
O1 C34 H34B 109.3 . . ?
C31 C34 H34A 109.3 . . ?
C31 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C22 C35 C29 119.4(10) . . ?
C22 C35 H35 120.3 . . ?
C29 C35 H35 120.3 . . ?
C24 C36 H36A 109.5 . . ?
C24 C36 H36B 109.5 . . ?
C24 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C21 C37 H37 119.1 . . ?
C39 C37 C21 121.8(10) . . ?
C39 C37 H37 119.1 . . ?
C15 C39 H39 120.0 . . ?
C37 C39 C15 120.0(11) . . ?
C37 C39 H39 120.0 . . ?
N1 Ir1 N2 86.9(3) . . ?
N1 Ir1 N4 95.8(3) . . ?
N2 Ir1 N4 76.2(3) . . ?
N3 Ir1 N1 171.6(3) . . ?
N3 Ir1 N2 96.8(3) . . ?
N3 Ir1 N4 92.5(3) . . ?
N3 Ir1 C3 91.5(3) . . ?
C3 Ir1 N1 80.4(3) . . ?
C3 Ir1 N2 99.3(3) . . ?
C3 Ir1 N4 174.3(3) . . ?
C16 Ir1 N1 96.8(3) . . ?
C16 Ir1 N2 172.9(3) . . ?
C16 Ir1 N3 80.4(3) . . ?
C16 Ir1 N4 97.3(3) . . ?
C16 Ir1 C3 87.4(3) . . ?
C40 N6 C40 107.1(11) . 2_656 ?
C40 N6 C42 110.5(6) 2_656 . ?
C40 N6 C42 111.1(6) 2_656 2_656 ?
C40 N6 C42 110.5(6) . 2_656 ?
C40 N6 C42 111.1(6) . . ?
C42 N6 C42 106.7(11) 2_656 . ?
H38A C38 H38B 108.0 . . ?
C40 C38 H38A 109.4 . . ?
C40 C38 H38B 109.4 . . ?
C45 C38 H38A 109.4 . . ?
C45 C38 H38B 109.4 . . ?
C45 C38 C40 111.0(10) . . ?
N6 C40 C38 116.2(9) . . ?
N6 C40 H40A 108.2 . . ?
N6 C40 H40B 108.2 . . ?
C38 C40 H40A 108.2 . . ?
C38 C40 H40B 108.2 . . ?
H40A C40 H40B 107.4 . . ?
H41A C41 H41B 108.3 . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
C42 C41 C43 109.3(10) . . ?
C43 C41 H41A 109.8 . . ?
C43 C41 H41B 109.8 . . ?
N6 C42 H42A 108.7 . . ?
N6 C42 H42B 108.7 . . ?
C41 C42 N6 114.3(9) . . ?
C41 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C41 C43 H43A 109.2 . . ?
C41 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C46 C43 C41 112.1(11) . . ?
C46 C43 H43A 109.2 . . ?
C46 C43 H43B 109.2 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
C38 C45 H45A 109.1 . . ?
C38 C45 H45B 109.1 . . ?
C44 C45 C38 112.6(11) . . ?
C44 C45 H45A 109.1 . . ?
C44 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.764 611.0 125.9 ?
2 0.250 0.250 0.000 298.2 74.3 ?
3 0.250 0.750 0.500 298.2 74.3 ?
4 0.500 0.500 0.195 611.0 125.9 ?
5 0.750 0.250 0.500 298.2 74.3 ?
6 0.750 0.750 0.000 298.2 74.3 ?


_olex2_submission_special_instructions 'No special instructions were received'
