# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 2005921'
loop_
_audit_author_name
_audit_author_address
'Peter Barnard'
;La Trobe University
Australia
;
_audit_update_record             
;
2020-05-26 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_audit_creation_date             2020-03-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
p.barnard@latrobe.edu.au
_chemical_name_common            ?
_chemical_name_systematic        7c
_chemical_formula_moiety         'C19 H20 B N3 O3'
_chemical_formula_sum            'C19 H20 B N3 O3'
_chemical_formula_weight         349.19
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   5.9916(3)
_cell_length_b                   18.1389(5)
_cell_length_c                   18.0161(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.415(6)
_cell_angle_gamma                90
_cell_volume                     1753.59(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4395
_cell_measurement_temperature    128(20)
_cell_measurement_theta_max      73.6630
_cell_measurement_theta_min      4.8810
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.96899
_exptl_absorpt_correction_T_min  0.96899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        65.031
_diffrn_reflns_theta_max         65.031
_diffrn_reflns_theta_min         3.666
_diffrn_ambient_temperature      128(20)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2663
_reflns_number_total             2970
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_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         0.234
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+0.6666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0922
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C)
;
_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
B1 B 0.3674(3) 0.41385(8) 0.23757(9) 0.0184(3) Uani 1 1 d . . . . .
C1 C 0.2990(2) 0.60792(7) 0.48408(8) 0.0171(3) Uani 1 1 d . . . . .
N1 N 0.1474(2) 0.60667(6) 0.51735(7) 0.0202(3) Uani 1 1 d . . . . .
O1 O 0.45764(17) 0.66671(5) 0.51033(5) 0.0178(2) Uani 1 1 d . . . . .
C2 C 0.3864(2) 0.70149(7) 0.56338(8) 0.0173(3) Uani 1 1 d . . . . .
N2 N 0.2056(2) 0.66855(6) 0.57001(7) 0.0203(3) Uani 1 1 d . . . . .
O2 O 0.48006(17) 0.43869(5) 0.19088(6) 0.0214(2) Uani 1 1 d . . . . .
C3 C 0.5189(2) 0.77001(7) 0.60224(8) 0.0176(3) Uani 1 1 d . . . . .
N3 N 0.3792(2) 0.82228(6) 0.61399(7) 0.0213(3) Uani 1 1 d . . . . .
O3 O 0.27042(17) 0.34460(5) 0.21692(6) 0.0206(2) Uani 1 1 d . . . . .
C4 C 0.7696(3) 0.77819(7) 0.62280(8) 0.0210(3) Uani 1 1 d . . . . .
H4 H 0.8600 0.7400 0.6122 0.025 Uiso 1 1 calc R . . . .
C5 C 0.8845(3) 0.84389(8) 0.65934(9) 0.0253(3) Uani 1 1 d . . . . .
H5 H 1.0569 0.8512 0.6753 0.030 Uiso 1 1 calc R . . . .
C6 C 0.7446(3) 0.89860(8) 0.67218(9) 0.0263(3) Uani 1 1 d . . . . .
H6 H 0.8185 0.9442 0.6969 0.032 Uiso 1 1 calc R . . . .
C7 C 0.4944(3) 0.88535(7) 0.64808(9) 0.0249(3) Uani 1 1 d . . . . .
H7 H 0.3987 0.9234 0.6563 0.030 Uiso 1 1 calc R . . . .
C8 C 0.3161(2) 0.55810(7) 0.42315(8) 0.0177(3) Uani 1 1 d . . . . .
C9 C 0.4840(2) 0.57310(7) 0.39082(8) 0.0201(3) Uani 1 1 d . . . . .
H9 H 0.5893 0.6151 0.4091 0.024 Uiso 1 1 calc R . . . .
C10 C 0.4966(2) 0.52669(7) 0.33213(8) 0.0202(3) Uani 1 1 d . . . . .
H10 H 0.6090 0.5378 0.3096 0.024 Uiso 1 1 calc R . . . .
C11 C 0.3472(2) 0.46339(7) 0.30504(8) 0.0181(3) Uani 1 1 d . . . . .
C12 C 0.1838(2) 0.44853(7) 0.33953(8) 0.0192(3) Uani 1 1 d . . . . .
H12 H 0.0824 0.4056 0.3226 0.023 Uiso 1 1 calc R . . . .
C13 C 0.1669(2) 0.49519(7) 0.39794(8) 0.0190(3) Uani 1 1 d . . . . .
H13 H 0.0545 0.4844 0.4206 0.023 Uiso 1 1 calc R . . . .
C14 C 0.3585(3) 0.31531(7) 0.15844(8) 0.0206(3) Uani 1 1 d . . . . .
C15 C 0.4115(3) 0.38722(7) 0.12181(8) 0.0205(3) Uani 1 1 d . . . . .
C16 C 0.1825(3) 0.41903(9) 0.05020(9) 0.0284(3) Uani 1 1 d . . . . .
H16A H 0.0476 0.4240 0.0666 0.043 Uiso 1 1 calc GR . . . .
H16B H 0.1294 0.3861 0.0023 0.043 Uiso 1 1 calc GR . . . .
H16C H 0.2227 0.4676 0.0355 0.043 Uiso 1 1 calc GR . . . .
C17 C 0.6243(3) 0.38255(9) 0.09844(9) 0.0288(3) Uani 1 1 d . . . . .
H17A H 0.6488 0.4307 0.0786 0.043 Uiso 1 1 calc GR . . . .
H17B H 0.5850 0.3458 0.0545 0.043 Uiso 1 1 calc GR . . . .
H17C H 0.7770 0.3681 0.1471 0.043 Uiso 1 1 calc GR . . . .
C18 C 0.1571(3) 0.26659(8) 0.09627(9) 0.0285(3) Uani 1 1 d . . . . .
H18A H 0.1301 0.2241 0.1249 0.043 Uiso 1 1 calc GR . . . .
H18B H 0.2087 0.2493 0.0547 0.043 Uiso 1 1 calc GR . . . .
H18C H 0.0020 0.2948 0.0689 0.043 Uiso 1 1 calc GR . . . .
C19 C 0.5921(3) 0.27067(8) 0.20899(9) 0.0299(3) Uani 1 1 d . . . . .
H19A H 0.7202 0.3030 0.2491 0.045 Uiso 1 1 calc GR . . . .
H19B H 0.6541 0.2489 0.1719 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.5528 0.2313 0.2386 0.045 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
B1 O2 1.3681(18) . ?
B1 O3 1.3644(18) . ?
B1 C11 1.5588(19) . ?
C1 N1 1.2916(18) . ?
C1 O1 1.3657(16) . ?
C1 C8 1.4603(18) . ?
N1 N2 1.4098(16) . ?
O1 C2 1.3627(15) . ?
C2 N2 1.2880(18) . ?
C2 C3 1.4734(18) . ?
O2 C15 1.4608(16) . ?
C3 N3 1.3420(17) . ?
C3 C4 1.386(2) . ?
N3 C7 1.3362(19) . ?
O3 C14 1.4715(15) . ?
C4 C5 1.387(2) . ?
C5 C6 1.383(2) . ?
C6 C7 1.384(2) . ?
C8 C9 1.3952(19) . ?
C8 C13 1.3953(19) . ?
C9 C10 1.3798(19) . ?
C10 C11 1.4033(19) . ?
C11 C12 1.3997(19) . ?
C12 C13 1.3888(19) . ?
C14 C15 1.5570(19) . ?
C14 C18 1.5130(19) . ?
C14 C19 1.5200(19) . ?
C15 C16 1.5182(19) . ?
C15 C17 1.5126(19) . ?

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 B1 C11 121.34(12) . . ?
O3 B1 O2 113.73(12) . . ?
O3 B1 C11 124.89(12) . . ?
N1 C1 O1 112.20(11) . . ?
N1 C1 C8 129.58(12) . . ?
O1 C1 C8 118.20(11) . . ?
C1 N1 N2 106.49(11) . . ?
C2 O1 C1 102.55(10) . . ?
O1 C2 C3 116.93(11) . . ?
N2 C2 O1 112.90(11) . . ?
N2 C2 C3 130.15(12) . . ?
C2 N2 N1 105.87(10) . . ?
B1 O2 C15 106.52(10) . . ?
N3 C3 C2 115.40(11) . . ?
N3 C3 C4 124.05(12) . . ?
C4 C3 C2 120.54(11) . . ?
C7 N3 C3 116.52(12) . . ?
B1 O3 C14 106.43(10) . . ?
C3 C4 C5 117.96(12) . . ?
C6 C5 C4 119.08(13) . . ?
C5 C6 C7 118.39(13) . . ?
N3 C7 C6 123.98(13) . . ?
C9 C8 C1 119.88(12) . . ?
C9 C8 C13 120.03(12) . . ?
C13 C8 C1 120.09(12) . . ?
C10 C9 C8 119.76(12) . . ?
C9 C10 C11 121.46(12) . . ?
C10 C11 B1 118.96(12) . . ?
C12 C11 B1 123.19(12) . . ?
C12 C11 C10 117.85(12) . . ?
C13 C12 C11 121.36(12) . . ?
C12 C13 C8 119.52(12) . . ?
O3 C14 C15 101.93(10) . . ?
O3 C14 C18 108.60(11) . . ?
O3 C14 C19 106.94(11) . . ?
C18 C14 C15 114.92(11) . . ?
C18 C14 C19 110.56(12) . . ?
C19 C14 C15 113.14(12) . . ?
O2 C15 C14 101.98(10) . . ?
O2 C15 C16 106.64(11) . . ?
O2 C15 C17 108.69(11) . . ?
C16 C15 C14 113.64(12) . . ?
C17 C15 C14 115.29(11) . . ?
C17 C15 C16 109.86(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_23
_database_code_depnum_ccdc_archive 'CCDC 2005922'
loop_
_audit_author_name
_audit_author_address
'Peter Barnard'
;La Trobe University
Australia
;
_audit_update_record             
;
2020-05-26 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_audit_creation_date             2020-03-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
p.barnard@latrobe.edu.au
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        8a
_chemical_formula_moiety         'C36 H29 B Ir N6 O2, Cl, H2 O, C2 H3 N'
_chemical_formula_sum            'C38 H34 B Cl Ir N7 O3'
_chemical_formula_weight         875.18
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   23.9525(4)
_cell_length_b                   17.7651(3)
_cell_length_c                   8.47345(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.7316(19)
_cell_angle_gamma                90
_cell_volume                     3563.82(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10922
_cell_measurement_temperature    116(20)
_cell_measurement_theta_max      76.3490
_cell_measurement_theta_min      4.4630
_shelx_estimated_absorpt_T_max   0.635
_shelx_estimated_absorpt_T_min   0.555
_exptl_absorpt_coefficient_mu    8.333
_exptl_absorpt_correction_T_max  0.98425
_exptl_absorpt_correction_T_min  0.98425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19088
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.492
_diffrn_reflns_theta_min         3.734
_diffrn_ambient_temperature      116(20)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6623
_reflns_number_total             7279
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.540
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+5.4146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
B1 B 0.50370(19) 0.8242(3) 0.6106(6) 0.0327(9) Uani 1 1 d . . . . .
O1 O 0.54297(13) 0.80726(17) 0.7375(4) 0.0396(7) Uani 1 1 d . . . . .
H1 H 0.5633 0.8452 0.7631 0.059 Uiso 1 1 calc GR . . . .
C1 C 0.34082(16) 0.4780(2) 0.1702(5) 0.0278(8) Uani 1 1 d . . . . .
Ir1 Ir 0.21988(2) 0.48018(2) 0.03814(2) 0.02571(7) Uani 1 1 d . . . . .
N1 N 0.29547(14) 0.52177(17) 0.1651(4) 0.0258(6) Uani 1 1 d . . . . .
C2 C 0.36499(16) 0.5817(2) 0.2963(5) 0.0285(7) Uani 1 1 d . . . . .
N2 N 0.31031(13) 0.58738(18) 0.2429(4) 0.0289(6) Uani 1 1 d . . . . .
O2 O 0.49846(13) 0.89253(18) 0.5377(4) 0.0435(7) Uani 1 1 d . . . . .
H2 H 0.5199 0.9236 0.5917 0.065 Uiso 1 1 calc GR . . . .
N3 N 0.28237(12) 0.39518(18) 0.0053(4) 0.0265(6) Uani 1 1 d . . . . .
C3 C 0.33507(15) 0.4045(2) 0.0925(5) 0.0287(7) Uani 1 1 d . . . . .
N4 N 0.20045(14) 0.41444(19) 0.2188(4) 0.0316(7) Uani 1 1 d . . . . .
C4 C 0.37519(17) 0.3482(2) 0.1000(6) 0.0357(9) Uani 1 1 d . . . . .
H4 H 0.4111 0.3546 0.1638 0.043 Uiso 1 1 calc R . . . .
C5 C 0.36280(18) 0.2825(2) 0.0143(6) 0.0376(9) Uani 1 1 d . . . . .
H5 H 0.3903 0.2438 0.0173 0.045 Uiso 1 1 calc R . . . .
N5 N 0.23163(14) 0.5498(2) -0.1468(4) 0.0337(7) Uani 1 1 d . . . . .
N6 N 0.38604(14) 0.51470(18) 0.2523(4) 0.0277(7) Uani 1 1 d . . . . .
C6 C 0.31023(18) 0.2737(2) -0.0757(6) 0.0360(9) Uani 1 1 d . . . . .
H6 H 0.3012 0.2293 -0.1368 0.043 Uiso 1 1 calc R . . . .
C7 C 0.27065(16) 0.3309(2) -0.0755(5) 0.0306(8) Uani 1 1 d . . . . .
H7 H 0.2340 0.3242 -0.1348 0.037 Uiso 1 1 calc R . . . .
C8 C 0.39761(16) 0.6416(2) 0.3850(5) 0.0306(8) Uani 1 1 d . . . . .
C9 C 0.38581(17) 0.7159(2) 0.3381(5) 0.0338(8) Uani 1 1 d . . . . .
H9 H 0.3558 0.7268 0.2543 0.041 Uiso 1 1 calc R . . . .
C10 C 0.41814(17) 0.7738(2) 0.4146(5) 0.0339(8) Uani 1 1 d . . . . .
H10 H 0.4096 0.8244 0.3832 0.041 Uiso 1 1 calc R . . . .
C11 C 0.46291(16) 0.7594(2) 0.5366(5) 0.0320(8) Uani 1 1 d . . . . .
C12 C 0.47172(17) 0.6854(2) 0.5882(5) 0.0344(8) Uani 1 1 d . . . . .
H12 H 0.5004 0.6749 0.6758 0.041 Uiso 1 1 calc R . . . .
C13 C 0.43963(16) 0.6268(2) 0.5147(5) 0.0322(8) Uani 1 1 d . . . . .
H13 H 0.4461 0.5767 0.5522 0.039 Uiso 1 1 calc R . . . .
C14 C 0.15171(15) 0.4271(2) -0.0792(6) 0.0353(9) Uani 1 1 d . . . . .
C15 C 0.12599(17) 0.3763(3) 0.0162(6) 0.0390(10) Uani 1 1 d . . . . .
C16 C 0.0775(2) 0.3356(3) -0.0475(8) 0.0523(13) Uani 1 1 d . . . . .
H16 H 0.0601 0.3023 0.0181 0.063 Uiso 1 1 calc R . . . .
C17 C 0.05542(19) 0.3445(3) -0.2060(7) 0.0558(15) Uani 1 1 d . . . . .
H17 H 0.0226 0.3171 -0.2491 0.067 Uiso 1 1 calc R . . . .
C18 C 0.0798(2) 0.3923(3) -0.3031(7) 0.0561(15) Uani 1 1 d . . . . .
H18 H 0.0644 0.3971 -0.4127 0.067 Uiso 1 1 calc R . . . .
C19 C 0.12762(19) 0.4337(3) -0.2395(6) 0.0453(11) Uani 1 1 d . . . . .
H19 H 0.1441 0.4672 -0.3068 0.054 Uiso 1 1 calc R . . . .
C20 C 0.15369(18) 0.3696(2) 0.1825(6) 0.0375(9) Uani 1 1 d . . . . .
C21 C 0.1373(2) 0.3235(3) 0.2999(7) 0.0470(11) Uani 1 1 d . . . . .
H21 H 0.1046 0.2928 0.2761 0.056 Uiso 1 1 calc R . . . .
C22 C 0.1681(2) 0.3221(3) 0.4493(7) 0.0506(12) Uani 1 1 d . . . . .
H22 H 0.1570 0.2902 0.5289 0.061 Uiso 1 1 calc R . . . .
C23 C 0.2157(2) 0.3672(3) 0.4853(6) 0.0435(10) Uani 1 1 d . . . . .
H23 H 0.2375 0.3667 0.5887 0.052 Uiso 1 1 calc R . . . .
C24 C 0.23015(18) 0.4125(2) 0.3673(6) 0.0371(9) Uani 1 1 d . . . . .
H24 H 0.2625 0.4438 0.3909 0.044 Uiso 1 1 calc R . . . .
C25 C 0.16804(16) 0.5647(2) 0.0800(5) 0.0324(8) Uani 1 1 d . . . . .
C26 C 0.16405(18) 0.6235(3) -0.0331(6) 0.0370(9) Uani 1 1 d . . . . .
C27 C 0.1286(2) 0.6844(3) -0.0240(7) 0.0457(11) Uani 1 1 d . . . . .
H27 H 0.1262 0.7231 -0.1020 0.055 Uiso 1 1 calc R . . . .
C28 C 0.0968(2) 0.6885(3) 0.0985(7) 0.0471(11) Uani 1 1 d . . . . .
H28 H 0.0722 0.7301 0.1044 0.056 Uiso 1 1 calc R . . . .
C29 C 0.10072(18) 0.6320(3) 0.2136(6) 0.0426(10) Uani 1 1 d . . . . .
H29 H 0.0795 0.6356 0.2994 0.051 Uiso 1 1 calc R . . . .
C30 C 0.13568(16) 0.5701(3) 0.2028(5) 0.0349(9) Uani 1 1 d . . . . .
H30 H 0.1375 0.5312 0.2802 0.042 Uiso 1 1 calc R . . . .
C31 C 0.20072(19) 0.6148(3) -0.1578(6) 0.0404(10) Uani 1 1 d . . . . .
C32 C 0.2063(3) 0.6659(4) -0.2790(8) 0.0632(16) Uani 1 1 d . . . . .
H32 H 0.1850 0.7112 -0.2877 0.076 Uiso 1 1 calc R . . . .
C33 C 0.2425(3) 0.6509(4) -0.3857(8) 0.0719(19) Uani 1 1 d . . . . .
H33 H 0.2455 0.6850 -0.4703 0.086 Uiso 1 1 calc R . . . .
C34 C 0.2744(3) 0.5862(4) -0.3698(7) 0.0576(14) Uani 1 1 d . . . . .
H34 H 0.3007 0.5760 -0.4403 0.069 Uiso 1 1 calc R . . . .
C35 C 0.2674(2) 0.5364(3) -0.2491(6) 0.0411(10) Uani 1 1 d . . . . .
H35 H 0.2887 0.4911 -0.2390 0.049 Uiso 1 1 calc R . . . .
C36 C 0.44434(17) 0.4873(2) 0.2856(6) 0.0338(9) Uani 1 1 d . . . . .
H36A H 0.4483 0.4531 0.3773 0.051 Uiso 1 1 calc GR . . . .
H36B H 0.4701 0.5300 0.3098 0.051 Uiso 1 1 calc GR . . . .
H36C H 0.4537 0.4604 0.1920 0.051 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.62896(4) 0.57669(6) 0.41400(13) 0.0387(2) Uani 1 1 d . . . . .
O3 O 0.57837(15) 0.5003(2) 0.1032(5) 0.0466(8) Uani 1 1 d . . . . .
H3A H 0.5919 0.5055 0.2014 0.070 Uiso 1 1 d G . . . .
H3B H 0.5667 0.4550 0.0954 0.070 Uiso 1 1 d G . . . .
N7 N 0.0198(4) 0.6464(6) -0.3821(11) 0.176(6) Uani 1 1 d . . . . .
C37 C 0.0139(2) 0.5525(3) -0.1603(7) 0.0513(12) Uani 1 1 d . . . . .
H37A H -0.0113 0.5111 -0.2005 0.077 Uiso 1 1 calc GR . . . .
H37B H -0.0010 0.5781 -0.0732 0.077 Uiso 1 1 calc GR . . . .
H37C H 0.0516 0.5324 -0.1207 0.077 Uiso 1 1 calc GR . . . .
C38 C 0.0177(3) 0.6047(4) -0.2863(9) 0.080(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O1 1.351(6) . ?
B1 O2 1.359(6) . ?
B1 C11 1.578(6) . ?
C1 N1 1.331(5) . ?
C1 C3 1.459(6) . ?
C1 N6 1.362(5) . ?
Ir1 N1 2.095(3) . ?
Ir1 N3 2.173(3) . ?
Ir1 N4 2.035(4) . ?
Ir1 N5 2.049(3) . ?
Ir1 C14 2.013(4) . ?
Ir1 C25 2.014(4) . ?
N1 N2 1.360(5) . ?
C2 N2 1.323(5) . ?
C2 N6 1.367(5) . ?
C2 C8 1.458(6) . ?
N3 C3 1.372(5) . ?
N3 C7 1.340(5) . ?
C3 C4 1.382(6) . ?
N4 C20 1.370(6) . ?
N4 C24 1.349(6) . ?
C4 C5 1.382(6) . ?
C5 C6 1.378(7) . ?
N5 C31 1.367(6) . ?
N5 C35 1.329(6) . ?
N6 C36 1.465(5) . ?
C6 C7 1.390(6) . ?
C8 C9 1.395(6) . ?
C8 C13 1.398(6) . ?
C9 C10 1.388(6) . ?
C10 C11 1.396(6) . ?
C11 C12 1.391(6) . ?
C12 C13 1.385(6) . ?
C14 C15 1.413(7) . ?
C14 C19 1.398(7) . ?
C15 C16 1.405(6) . ?
C15 C20 1.469(7) . ?
C16 C17 1.376(9) . ?
C17 C18 1.373(9) . ?
C18 C19 1.399(7) . ?
C20 C21 1.391(7) . ?
C21 C22 1.365(8) . ?
C22 C23 1.388(8) . ?
C23 C24 1.368(6) . ?
C25 C26 1.411(7) . ?
C25 C30 1.392(6) . ?
C26 C27 1.384(6) . ?
C26 C31 1.482(6) . ?
C27 C28 1.380(8) . ?
C28 C29 1.393(8) . ?
C29 C30 1.393(6) . ?
C31 C32 1.392(7) . ?
C32 C33 1.370(9) . ?
C33 C34 1.374(9) . ?
C34 C35 1.382(7) . ?
N7 C38 1.107(10) . ?
C37 C38 1.427(9) . ?

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 B1 O2 124.5(4) . . ?
O1 B1 C11 117.9(4) . . ?
O2 B1 C11 117.5(4) . . ?
N1 C1 C3 119.2(3) . . ?
N1 C1 N6 108.6(3) . . ?
N6 C1 C3 132.3(3) . . ?
N1 Ir1 N3 75.67(12) . . ?
N4 Ir1 N1 95.43(13) . . ?
N4 Ir1 N3 86.45(12) . . ?
N4 Ir1 N5 174.56(13) . . ?
N5 Ir1 N1 88.37(13) . . ?
N5 Ir1 N3 98.29(13) . . ?
C14 Ir1 N1 172.68(15) . . ?
C14 Ir1 N3 97.70(14) . . ?
C14 Ir1 N4 80.89(17) . . ?
C14 Ir1 N5 95.75(17) . . ?
C14 Ir1 C25 87.74(16) . . ?
C25 Ir1 N1 98.89(14) . . ?
C25 Ir1 N3 174.55(14) . . ?
C25 Ir1 N4 94.47(16) . . ?
C25 Ir1 N5 81.07(16) . . ?
C1 N1 Ir1 116.6(3) . . ?
C1 N1 N2 109.5(3) . . ?
N2 N1 Ir1 133.9(2) . . ?
N2 C2 N6 111.1(3) . . ?
N2 C2 C8 123.1(4) . . ?
N6 C2 C8 125.8(3) . . ?
C2 N2 N1 105.8(3) . . ?
C3 N3 Ir1 116.3(3) . . ?
C7 N3 Ir1 124.3(3) . . ?
C7 N3 C3 118.8(3) . . ?
N3 C3 C1 111.5(3) . . ?
N3 C3 C4 120.9(4) . . ?
C4 C3 C1 127.5(4) . . ?
C20 N4 Ir1 115.9(3) . . ?
C24 N4 Ir1 124.6(3) . . ?
C24 N4 C20 119.4(4) . . ?
C3 C4 C5 119.6(4) . . ?
C6 C5 C4 119.5(4) . . ?
C31 N5 Ir1 115.2(3) . . ?
C35 N5 Ir1 124.6(3) . . ?
C35 N5 C31 120.2(4) . . ?
C1 N6 C2 105.0(3) . . ?
C1 N6 C36 126.9(3) . . ?
C2 N6 C36 128.1(3) . . ?
C5 C6 C7 118.8(4) . . ?
N3 C7 C6 122.3(4) . . ?
C9 C8 C2 118.3(4) . . ?
C9 C8 C13 119.5(4) . . ?
C13 C8 C2 122.2(4) . . ?
C10 C9 C8 119.6(4) . . ?
C9 C10 C11 121.4(4) . . ?
C10 C11 B1 121.3(4) . . ?
C12 C11 B1 120.6(4) . . ?
C12 C11 C10 118.0(4) . . ?
C13 C12 C11 121.4(4) . . ?
C12 C13 C8 119.8(4) . . ?
C15 C14 Ir1 114.1(3) . . ?
C19 C14 Ir1 128.7(4) . . ?
C19 C14 C15 117.3(4) . . ?
C14 C15 C20 115.3(4) . . ?
C16 C15 C14 121.1(5) . . ?
C16 C15 C20 123.6(5) . . ?
C17 C16 C15 119.2(6) . . ?
C18 C17 C16 121.4(5) . . ?
C17 C18 C19 119.5(6) . . ?
C14 C19 C18 121.5(6) . . ?
N4 C20 C15 113.8(4) . . ?
N4 C20 C21 119.4(5) . . ?
C21 C20 C15 126.8(4) . . ?
C22 C21 C20 120.1(5) . . ?
C21 C22 C23 120.2(5) . . ?
C24 C23 C22 118.0(5) . . ?
N4 C24 C23 122.7(4) . . ?
C26 C25 Ir1 114.4(3) . . ?
C30 C25 Ir1 127.7(3) . . ?
C30 C25 C26 117.9(4) . . ?
C25 C26 C31 114.8(4) . . ?
C27 C26 C25 121.3(4) . . ?
C27 C26 C31 123.8(4) . . ?
C28 C27 C26 119.8(5) . . ?
C27 C28 C29 120.1(4) . . ?
C28 C29 C30 120.0(4) . . ?
C25 C30 C29 120.8(4) . . ?
N5 C31 C26 114.5(4) . . ?
N5 C31 C32 119.3(4) . . ?
C32 C31 C26 126.3(4) . . ?
C33 C32 C31 120.1(5) . . ?
C32 C33 C34 119.7(5) . . ?
C33 C34 C35 118.6(5) . . ?
N5 C35 C34 122.1(5) . . ?
N7 C38 C37 178.2(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_25
_database_code_depnum_ccdc_archive 'CCDC 2005923'
loop_
_audit_author_name
_audit_author_address
'Peter Barnard'
;La Trobe University
Australia
;
_audit_update_record             
;
2020-05-26 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_audit_creation_date             2020-03-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
p.barnard@latrobe.edu.au
_chemical_name_common            ?
_chemical_name_systematic        8c
_chemical_formula_moiety         'C36 H28 B Ir N5 O3, Cl, C H4 O'
_chemical_formula_sum            'C37 H32 B Cl Ir N5 O4'
_chemical_formula_weight         849.13
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.63340(10)
_cell_length_b                   14.15560(10)
_cell_length_c                   15.30640(10)
_cell_angle_alpha                73.0990(10)
_cell_angle_beta                 77.2420(10)
_cell_angle_gamma                77.0460(10)
_cell_volume                     1918.99(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32331
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      68.2980
_cell_measurement_theta_min      3.8870
_shelx_estimated_absorpt_T_max   0.699
_shelx_estimated_absorpt_T_min   0.654
_exptl_absorpt_coefficient_mu    7.724
_exptl_absorpt_correction_T_max  0.98425
_exptl_absorpt_correction_T_min  0.98425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37753
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.388
_diffrn_reflns_theta_min         3.312
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6977
_reflns_number_total             7016
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7016
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0196
_refine_ls_restrained_S_all      1.059
_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)+(0.0236P)²+2.3495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0492
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
B1 B 0.1427(3) 0.6140(2) 0.1782(2) 0.0337(6) Uani 1 1 d . . . . .
N1 N 0.5171(2) 0.24198(14) 0.59220(13) 0.0261(4) Uani 1 1 d . . . . .
C1 C 0.6088(2) 0.30341(17) 0.55955(16) 0.0253(5) Uani 1 1 d . . . . .
Ir1 Ir 0.58097(2) 0.11786(2) 0.70414(2) 0.02509(4) Uani 1 1 d . . . . .
O1 O 0.56735(17) 0.37782(12) 0.48863(11) 0.0260(3) Uani 1 1 d . . . . .
N2 N 0.4072(2) 0.27445(15) 0.53927(14) 0.0271(4) Uani 1 1 d . . . . .
C2 C 0.4421(2) 0.35465(17) 0.47826(16) 0.0258(5) Uani 1 1 d . . . . .
O2 O 0.0001(2) 0.62448(15) 0.17920(13) 0.0409(4) Uani 1 1 d . . . . .
H2 H -0.0374 0.5883 0.2288 0.061 Uiso 1 1 calc GR . . . .
C3 C 0.7435(2) 0.28830(17) 0.59375(16) 0.0256(5) Uani 1 1 d . . . . .
O3 O 0.2229(2) 0.67425(15) 0.10976(14) 0.0442(5) Uani 1 1 d . . . . .
N3 N 0.7593(2) 0.20301(15) 0.66267(14) 0.0269(4) Uani 1 1 d . . . . .
N4 N 0.4962(2) 0.19038(15) 0.80716(14) 0.0291(4) Uani 1 1 d . . . . .
C4 C 0.8439(3) 0.35107(19) 0.56042(17) 0.0294(5) Uani 1 1 d . . . . .
H4 H 0.8292 0.4095 0.5113 0.035 Uiso 1 1 calc R . . . .
C5 C 0.9673(3) 0.3267(2) 0.60040(17) 0.0318(5) Uani 1 1 d . . . . .
H5 H 1.0382 0.3690 0.5800 0.038 Uiso 1 1 calc R . . . .
N5 N 0.6551(2) 0.02986(16) 0.61225(15) 0.0318(4) Uani 1 1 d . . . . .
C6 C 0.9858(3) 0.2397(2) 0.67065(18) 0.0327(5) Uani 1 1 d . . . . .
H6 H 1.0700 0.2214 0.6985 0.039 Uiso 1 1 calc R . . . .
C7 C 0.8806(3) 0.17960(19) 0.69983(17) 0.0304(5) Uani 1 1 d . . . . .
H7 H 0.8946 0.1199 0.7477 0.037 Uiso 1 1 calc R . . . .
C8 C 0.3701(2) 0.41709(18) 0.40170(16) 0.0270(5) Uani 1 1 d . . . . .
C9 C 0.2393(3) 0.39771(19) 0.39225(18) 0.0324(5) Uani 1 1 d . . . . .
H9 H 0.1988 0.3432 0.4348 0.039 Uiso 1 1 calc R . . . .
C10 C 0.1686(3) 0.4581(2) 0.32066(18) 0.0342(6) Uani 1 1 d . . . . .
H10 H 0.0787 0.4450 0.3154 0.041 Uiso 1 1 calc R . . . .
C11 C 0.2265(3) 0.53778(19) 0.25598(17) 0.0305(5) Uani 1 1 d . . . . .
C12 C 0.3609(3) 0.55310(19) 0.26463(17) 0.0309(5) Uani 1 1 d . . . . .
H12 H 0.4043 0.6050 0.2199 0.037 Uiso 1 1 calc R . . . .
C13 C 0.4323(3) 0.49468(18) 0.33663(17) 0.0294(5) Uani 1 1 d . . . . .
H13 H 0.5227 0.5073 0.3417 0.035 Uiso 1 1 calc R . . . .
C14 C 0.6727(3) 0.01970(18) 0.80834(18) 0.0304(5) Uani 1 1 d . . . . .
C15 C 0.6486(3) 0.05373(19) 0.88936(17) 0.0318(5) Uani 1 1 d . . . . .
C16 C 0.7201(3) 0.0009(2) 0.96349(19) 0.0404(6) Uani 1 1 d . . . . .
H16 H 0.7038 0.0255 1.0170 0.048 Uiso 1 1 calc R . . . .
C17 C 0.8150(3) -0.0875(2) 0.9589(2) 0.0457(7) Uani 1 1 d . . . . .
H17 H 0.8650 -0.1232 1.0089 0.055 Uiso 1 1 calc R . . . .
C18 C 0.8367(3) -0.1235(2) 0.8815(2) 0.0437(7) Uani 1 1 d . . . . .
H18 H 0.9002 -0.1850 0.8792 0.052 Uiso 1 1 calc R . . . .
C19 C 0.7666(3) -0.0710(2) 0.80632(19) 0.0365(6) Uani 1 1 d . . . . .
H19 H 0.7828 -0.0970 0.7536 0.044 Uiso 1 1 calc R . . . .
C20 C 0.5458(3) 0.14750(19) 0.88903(18) 0.0316(5) Uani 1 1 d . . . . .
C21 C 0.4940(3) 0.1906(2) 0.96295(19) 0.0397(6) Uani 1 1 d . . . . .
H21 H 0.5291 0.1609 1.0198 0.048 Uiso 1 1 calc R . . . .
C22 C 0.3915(3) 0.2768(2) 0.9542(2) 0.0435(7) Uani 1 1 d . . . . .
H22 H 0.3570 0.3075 1.0043 0.052 Uiso 1 1 calc R . . . .
C23 C 0.3395(3) 0.3180(2) 0.8711(2) 0.0385(6) Uani 1 1 d . . . . .
H23 H 0.2671 0.3763 0.8640 0.046 Uiso 1 1 calc R . . . .
C24 C 0.3941(3) 0.27365(19) 0.79951(19) 0.0328(5) Uani 1 1 d . . . . .
H24 H 0.3590 0.3024 0.7425 0.039 Uiso 1 1 calc R . . . .
C25 C 0.4175(3) 0.04074(19) 0.73393(17) 0.0308(5) Uani 1 1 d . . . . .
C26 C 0.4417(3) -0.0367(2) 0.68887(18) 0.0352(6) Uani 1 1 d . . . . .
C27 C 0.3417(3) -0.1007(2) 0.7064(2) 0.0471(7) Uani 1 1 d . . . . .
H27 H 0.3612 -0.1535 0.6764 0.057 Uiso 1 1 calc R . . . .
C28 C 0.2148(3) -0.0867(3) 0.7675(2) 0.0494(8) Uani 1 1 d . . . . .
H28 H 0.1467 -0.1302 0.7799 0.059 Uiso 1 1 calc R . . . .
C29 C 0.1865(3) -0.0098(2) 0.8106(2) 0.0428(7) Uani 1 1 d . . . . .
H29 H 0.0981 0.0003 0.8517 0.051 Uiso 1 1 calc R . . . .
C30 C 0.2864(3) 0.0532(2) 0.79449(18) 0.0347(6) Uani 1 1 d . . . . .
H30 H 0.2654 0.1056 0.8251 0.042 Uiso 1 1 calc R . . . .
C31 C 0.5738(3) -0.0408(2) 0.62003(19) 0.0351(6) Uani 1 1 d . . . . .
C32 C 0.6161(3) -0.1046(2) 0.5616(2) 0.0444(7) Uani 1 1 d . . . . .
H32 H 0.5609 -0.1547 0.5679 0.053 Uiso 1 1 calc R . . . .
C33 C 0.7375(3) -0.0960(2) 0.4946(2) 0.0466(7) Uani 1 1 d . . . . .
H33 H 0.7663 -0.1396 0.4546 0.056 Uiso 1 1 calc R . . . .
C34 C 0.8169(3) -0.0223(2) 0.4864(2) 0.0434(7) Uani 1 1 d . . . . .
H34 H 0.9003 -0.0142 0.4402 0.052 Uiso 1 1 calc R . . . .
C35 C 0.7732(3) 0.0385(2) 0.54608(19) 0.0369(6) Uani 1 1 d . . . . .
H35 H 0.8280 0.0886 0.5406 0.044 Uiso 1 1 calc R . . . .
C36 C 0.1544(4) 0.7512(3) 0.0413(2) 0.0548(8) Uani 1 1 d . . . . .
H36A H 0.2269 0.7720 -0.0131 0.082 Uiso 1 1 calc GR . . . .
H36B H 0.1080 0.8087 0.0667 0.082 Uiso 1 1 calc GR . . . .
H36C H 0.0814 0.7255 0.0233 0.082 Uiso 1 1 calc GR . . . .
Cl1 Cl -0.20724(7) 0.52585(5) 0.34641(5) 0.04452(16) Uani 1 1 d . . . . .
O4 O 0.7998(3) 0.2847(3) 0.3713(2) 0.0808(8) Uani 1 1 d . . . . .
H4A H 0.7740 0.3233 0.3223 0.121 Uiso 1 1 calc GR . . . .
C37 C 0.9480(5) 0.2416(4) 0.3527(4) 0.0844(13) Uani 1 1 d . . . . .
H37A H 0.9565 0.1695 0.3602 0.127 Uiso 1 1 calc GR . . . .
H37B H 1.0004 0.2526 0.3959 0.127 Uiso 1 1 calc GR . . . .
H37C H 0.9892 0.2730 0.2890 0.127 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
B1 O2 1.346(3) . ?
B1 O3 1.356(4) . ?
B1 C11 1.587(4) . ?
N1 C1 1.297(3) . ?
N1 Ir1 2.1522(19) . ?
N1 N2 1.391(3) . ?
C1 O1 1.336(3) . ?
C1 C3 1.454(3) . ?
Ir1 N3 2.193(2) . ?
Ir1 N4 2.050(2) . ?
Ir1 N5 2.053(2) . ?
Ir1 C14 2.009(2) . ?
Ir1 C25 2.011(2) . ?
O1 C2 1.372(3) . ?
N2 C2 1.300(3) . ?
C2 C8 1.455(3) . ?
O2 H2 0.8400 . ?
C3 N3 1.357(3) . ?
C3 C4 1.375(3) . ?
O3 C36 1.428(3) . ?
N3 C7 1.345(3) . ?
N4 C20 1.364(3) . ?
N4 C24 1.350(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(4) . ?
N5 C31 1.367(3) . ?
N5 C35 1.347(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(3) . ?
C8 C13 1.398(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(4) . ?
C11 C12 1.399(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.412(4) . ?
C14 C19 1.399(4) . ?
C15 C16 1.394(4) . ?
C15 C20 1.467(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.367(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(4) . ?
C25 C30 1.402(4) . ?
C26 C27 1.399(4) . ?
C26 C31 1.464(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(4) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O4 H4A 0.8400 . ?
O4 C37 1.422(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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 B1 O3 119.8(2) . . ?
O2 B1 C11 124.3(2) . . ?
O3 B1 C11 115.8(2) . . ?
C1 N1 Ir1 113.51(15) . . ?
C1 N1 N2 108.06(18) . . ?
N2 N1 Ir1 138.31(15) . . ?
N1 C1 O1 111.71(19) . . ?
N1 C1 C3 123.2(2) . . ?
O1 C1 C3 125.1(2) . . ?
N1 Ir1 N3 75.65(7) . . ?
N4 Ir1 N1 96.11(8) . . ?
N4 Ir1 N3 88.93(8) . . ?
N4 Ir1 N5 172.71(8) . . ?
N5 Ir1 N1 89.26(8) . . ?
N5 Ir1 N3 97.20(8) . . ?
C14 Ir1 N1 167.49(8) . . ?
C14 Ir1 N3 92.20(8) . . ?
C14 Ir1 N4 80.44(9) . . ?
C14 Ir1 N5 95.32(10) . . ?
C14 Ir1 C25 90.40(9) . . ?
C25 Ir1 N1 101.87(8) . . ?
C25 Ir1 N3 176.51(8) . . ?
C25 Ir1 N4 93.80(9) . . ?
C25 Ir1 N5 80.23(10) . . ?
C1 O1 C2 102.97(17) . . ?
C2 N2 N1 104.52(18) . . ?
O1 C2 C8 118.5(2) . . ?
N2 C2 O1 112.7(2) . . ?
N2 C2 C8 128.7(2) . . ?
B1 O2 H2 109.5 . . ?
N3 C3 C1 111.4(2) . . ?
N3 C3 C4 123.7(2) . . ?
C4 C3 C1 124.9(2) . . ?
B1 O3 C36 119.8(2) . . ?
C3 N3 Ir1 116.22(15) . . ?
C7 N3 Ir1 126.34(16) . . ?
C7 N3 C3 117.4(2) . . ?
C20 N4 Ir1 115.87(17) . . ?
C24 N4 Ir1 124.58(17) . . ?
C24 N4 C20 119.5(2) . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.2(2) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.0(2) . . ?
C6 C5 H5 120.5 . . ?
C31 N5 Ir1 115.42(18) . . ?
C35 N5 Ir1 125.08(18) . . ?
C35 N5 C31 119.5(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
N3 C7 C6 122.2(2) . . ?
N3 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C9 C8 C2 119.5(2) . . ?
C9 C8 C13 119.8(2) . . ?
C13 C8 C2 120.7(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.5(2) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 B1 122.9(2) . . ?
C10 C11 C12 117.5(2) . . ?
C12 C11 B1 119.4(2) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.9(2) . . ?
C13 C12 H12 119.1 . . ?
C8 C13 H13 120.3 . . ?
C12 C13 C8 119.3(2) . . ?
C12 C13 H13 120.3 . . ?
C15 C14 Ir1 114.00(18) . . ?
C19 C14 Ir1 127.9(2) . . ?
C19 C14 C15 117.7(2) . . ?
C14 C15 C20 115.6(2) . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 C20 123.2(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.3(3) . . ?
C18 C19 H19 119.8 . . ?
N4 C20 C15 113.5(2) . . ?
N4 C20 C21 120.1(2) . . ?
C21 C20 C15 126.4(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(3) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.4 . . ?
N4 C24 C23 122.1(2) . . ?
N4 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C26 C25 Ir1 114.65(19) . . ?
C30 C25 Ir1 128.3(2) . . ?
C30 C25 C26 117.0(2) . . ?
C25 C26 C31 115.0(2) . . ?
C27 C26 C25 121.5(3) . . ?
C27 C26 C31 123.5(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.2(3) . . ?
C29 C30 H30 119.4 . . ?
N5 C31 C26 114.2(2) . . ?
N5 C31 C32 119.6(3) . . ?
C32 C31 C26 126.1(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.8(3) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.0(3) . . ?
C35 C34 H34 120.5 . . ?
N5 C35 C34 122.4(3) . . ?
N5 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
O3 C36 H36A 109.5 . . ?
O3 C36 H36B 109.5 . . ?
O3 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 O4 H4A 109.5 . . ?
O4 C37 H37A 109.5 . . ?
O4 C37 H37B 109.5 . . ?
O4 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 0.057 0.500 0.000 351.2 75.6 ?


_olex2_submission_special_instructions 'No special instructions were received'
