# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_Ir3a
_database_code_depnum_ccdc_archive 'CCDC 2017665'
loop_
_audit_author_name
_audit_author_address
'Loi Do'
;University of Houston 
United States of America
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-09-29 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         ?
_chemical_formula_sum            'C34.50 H38 Cl Ir N2 O5.50'
_chemical_formula_weight         796.32

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'
Cl Cl 0.1484 0.1585 '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                   7.7989(15)
_cell_length_b                   9.4618(18)
_cell_length_c                   24.171(5)
_cell_angle_alpha                95.058(2)
_cell_angle_beta                 94.646(3)
_cell_angle_gamma                112.464(2)
_cell_volume                     1629.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7737
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             794
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    4.225
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5454
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   empirical
_exptl_absorpt_special_details   sadabs
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8585
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0114
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         0.852
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6530
_reflns_number_gt                6412
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0177P)²+19.8936P] 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         6530
_refine_ls_number_parameters     356
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1188
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.322
_refine_ls_restrained_S_all      1.311
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.45107(4) 0.00153(3) 0.18117(2) 0.01975(9) Uani 1 1 d . . . . .
N1 N 0.5296(9) -0.0679(7) 0.1052(3) 0.0223(13) Uani 1 1 d . . . . .
O1 O 1.0716(15) 0.8939(10) 0.4134(3) 0.073(3) Uani 1 1 d . . . . .
C1 C 0.2972(12) -0.1220(11) 0.2453(4) 0.0364(9) Uani 1 1 d . U . . .
Cl1 Cl 0.7437(2) 0.00593(19) 0.22305(7) 0.0227(3) Uani 1 1 d . . . . .
O2 O 1.2417(14) 0.9853(10) 0.5140(3) 0.069(2) Uani 1 1 d . U . . .
N2 N 0.6141(8) 0.2091(6) 0.1543(2) 0.0168(11) Uani 1 1 d . . . . .
C2 C 0.3262(12) 0.0338(11) 0.2555(4) 0.0364(9) Uani 1 1 d . U . . .
O3 O 1.1122(12) 0.7722(11) 0.5984(3) 0.064(2) Uani 1 1 d . . . . .
C3 C 0.2335(12) 0.0656(11) 0.2109(4) 0.0364(9) Uani 1 1 d . U . . .
C4 C 0.1545(12) -0.0669(11) 0.1678(4) 0.0364(9) Uani 1 1 d . U . . .
O4 O 0.8213(13) 0.4991(11) 0.5591(3) 0.067(2) Uani 1 1 d . . . . .
C5 C 0.1978(12) -0.1928(11) 0.1929(4) 0.0364(9) Uani 1 1 d . U . . .
C6 C 0.3699(16) -0.2046(15) 0.2871(5) 0.061(3) Uani 1 1 d . . . . .
H6A H 0.297755 -0.218617 0.318956 0.091 Uiso 1 1 calc R U . . .
H6B H 0.502138 -0.142506 0.300238 0.091 Uiso 1 1 calc R U . . .
H6C H 0.356578 -0.305473 0.268746 0.091 Uiso 1 1 calc R U . . .
C7 C 0.4162(17) 0.1361(14) 0.3109(5) 0.062(3) Uani 1 1 d . . . . .
H7A H 0.537308 0.131041 0.321775 0.092 Uiso 1 1 calc R U . . .
H7B H 0.334455 0.100239 0.339863 0.092 Uiso 1 1 calc R U . . .
H7C H 0.434659 0.242851 0.306684 0.092 Uiso 1 1 calc R U . . .
C8 C 0.2138(15) 0.2184(12) 0.2034(6) 0.058(3) Uani 1 1 d . . . . .
H8A H 0.324336 0.304498 0.223020 0.087 Uiso 1 1 calc R U . . .
H8B H 0.101819 0.219047 0.218960 0.087 Uiso 1 1 calc R U . . .
H8C H 0.202589 0.229286 0.163475 0.087 Uiso 1 1 calc R U . . .
C9 C 0.0358(14) -0.0896(14) 0.1147(5) 0.055(3) Uani 1 1 d . . . . .
H9A H -0.094400 -0.117956 0.121769 0.082 Uiso 1 1 calc R U . . .
H9B H 0.045293 -0.172144 0.089276 0.082 Uiso 1 1 calc R U . . .
H9C H 0.077446 0.006252 0.097645 0.082 Uiso 1 1 calc R U . . .
C10 C 0.1327(15) -0.3556(11) 0.1691(5) 0.056(3) Uani 1 1 d . . . . .
H10A H 0.157610 -0.427094 0.190313 0.067 Uiso 1 1 calc R U . . .
H10B H 0.065786 -0.389315 0.132611 0.067 Uiso 1 1 calc R U . . .
C11 C 0.4793(12) -0.2144(9) 0.0811(3) 0.0300(17) Uani 1 1 d . . . . .
H11 H 0.394835 -0.295758 0.097870 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5461(13) -0.2505(10) 0.0328(4) 0.035(2) Uani 1 1 d . . . . .
H12 H 0.508709 -0.355080 0.017188 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6673(12) -0.1339(10) 0.0077(3) 0.0326(18) Uani 1 1 d . . . . .
H13 H 0.713243 -0.156256 -0.025789 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7208(11) 0.0172(9) 0.0324(3) 0.0256(16) Uani 1 1 d . . . . .
H14 H 0.805215 0.100134 0.016226 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6495(10) 0.0454(8) 0.0809(3) 0.0195(14) Uani 1 1 d . . . . .
C16 C 0.7037(10) 0.2050(8) 0.1102(3) 0.0190(14) Uani 1 1 d . . . . .
C17 C 0.6556(9) 0.3578(7) 0.1848(3) 0.0177(13) Uani 1 1 d . . . . .
C18 C 0.6179(11) 0.4708(8) 0.1594(3) 0.0245(15) Uani 1 1 d . . . . .
H18 H 0.563200 0.450779 0.121450 0.029 Uiso 1 1 calc R U . . .
C19 C 0.6620(13) 0.6142(9) 0.1905(3) 0.0328(19) Uani 1 1 d . . . . .
H19 H 0.637755 0.692703 0.173618 0.039 Uiso 1 1 calc R U . . .
C20 C 0.7404(12) 0.6428(9) 0.2457(3) 0.0296(17) Uani 1 1 d . . . . .
H20 H 0.771049 0.741391 0.266245 0.036 Uiso 1 1 calc R U . . .
C21 C 0.7755(11) 0.5291(9) 0.2719(3) 0.0251(16) Uani 1 1 d . . . . .
C22 C 0.7338(10) 0.3861(8) 0.2407(3) 0.0197(14) Uani 1 1 d . . . . .
H22 H 0.758763 0.307821 0.257552 0.024 Uiso 1 1 calc R U . . .
C24 C 0.7557(17) 0.6310(14) 0.3705(4) 0.0522(13) Uani 1 1 d . . . . .
H24A H 0.764288 0.730101 0.358016 0.063 Uiso 1 1 calc R U . . .
H24B H 0.621773 0.561658 0.366767 0.063 Uiso 1 1 calc R U . . .
C25 C 0.8379(17) 0.6590(14) 0.4311(4) 0.0522(13) Uani 1 1 d . . . . .
C26 C 1.0049(17) 0.8051(14) 0.4472(4) 0.0522(13) Uani 1 1 d . . . . .
C27 C 1.0975(17) 0.8451(14) 0.5073(4) 0.0522(13) Uani 1 1 d . . . . .
C28 C 1.0295(17) 0.7454(14) 0.5436(4) 0.0522(13) Uani 1 1 d . . . . .
C29 C 0.8730(17) 0.5959(14) 0.5260(4) 0.054(3) Uani 1 1 d . . . . .
C30 C 0.7734(16) 0.5581(14) 0.4675(4) 0.050(3) Uani 1 1 d . . . . .
C31 C 0.6104(17) 0.4061(16) 0.4535(5) 0.063(3) Uani 1 1 d . . . . .
H31A H 0.580596 0.358368 0.487752 0.094 Uiso 1 1 calc R U . . .
H31B H 0.642204 0.338229 0.426962 0.094 Uiso 1 1 calc R U . . .
H31C H 0.501927 0.422415 0.436676 0.094 Uiso 1 1 calc R U . . .
C32 C 1.376(2) 1.0414(19) 0.5643(5) 0.095(6) Uani 1 1 d . U . . .
H32A H 1.311025 1.050812 0.596695 0.142 Uiso 1 1 calc R U . . .
H32B H 1.471028 1.142517 0.560453 0.142 Uiso 1 1 calc R U . . .
H32C H 1.435638 0.968691 0.569804 0.142 Uiso 1 1 calc R U . . .
C33 C 0.994(2) 0.7955(17) 0.6390(4) 0.069(4) Uani 1 1 d . . . . .
H33A H 1.065396 0.825767 0.676408 0.103 Uiso 1 1 calc R U . . .
H33B H 0.884740 0.699404 0.638601 0.103 Uiso 1 1 calc R U . . .
H33C H 0.953362 0.876963 0.629170 0.103 Uiso 1 1 calc R U . . .
O34 O 0.8260(8) 0.3169(6) 0.0927(2) 0.0262(11) Uani 1 1 d . . . . .
C23 C 0.8571(12) 0.5587(10) 0.3329(3) 0.0297(17) Uani 1 1 d . . . . .
H23A H 0.990939 0.628322 0.336639 0.036 Uiso 1 1 calc R U . . .
H23B H 0.849159 0.459977 0.345644 0.036 Uiso 1 1 calc R U . . .
O100 O 0.1744(12) 0.3702(10) 0.0567(4) 0.0147(11) Uani 0.5 1 d . U P A -1
C101 C 0.2236(18) 0.4730(15) -0.0335(6) 0.0147(11) Uani 0.5 1 d . U P A -1
H10C H 0.336461 0.452942 -0.024736 0.022 Uiso 0.25 1 calc R U P A -1
H10D H 0.157989 0.415502 -0.069850 0.022 Uiso 0.25 1 calc R U P A -1
H10E H 0.258682 0.583649 -0.034939 0.022 Uiso 0.25 1 calc R U P A -1
H10F H 0.165627 0.515120 -0.061614 0.022 Uiso 0.25 1 calc R U P A -1
H10G H 0.344099 0.552560 -0.016500 0.022 Uiso 0.25 1 calc R U P A -1
H10H H 0.243405 0.384413 -0.051411 0.022 Uiso 0.25 1 calc R U P A -1
C102 C -0.0584(17) 0.4467(15) 0.0016(6) 0.0147(11) Uani 0.5 1 d . U P A -1
H10I H -0.125424 0.409013 0.033346 0.022 Uiso 0.25 1 calc R U P A -1
H10J H -0.034016 0.556293 0.001509 0.022 Uiso 0.25 1 calc R U P A -1
H10K H -0.134710 0.388146 -0.033402 0.022 Uiso 0.25 1 calc R U P A -1
H10L H -0.070676 0.493289 -0.032378 0.022 Uiso 0.25 1 calc R U P A -1
H10M H -0.162084 0.346009 -0.000541 0.022 Uiso 0.25 1 calc R U P A -1
H10N H -0.061390 0.514156 0.034370 0.022 Uiso 0.25 1 calc R U P A -1
C103 C 0.1108(18) 0.4279(15) 0.0063(6) 0.0147(11) Uani 0.5 1 d . U P A -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
Ir1 N2 2.085(6) . ?
Ir1 N1 2.110(6) . ?
Ir1 C4 2.138(8) . ?
Ir1 C3 2.161(9) . ?
Ir1 C2 2.165(9) . ?
Ir1 C1 2.181(9) . ?
Ir1 C5 2.184(8) . ?
Ir1 Cl1 2.4040(17) . ?
N1 C15 1.344(9) . ?
N1 C11 1.349(9) . ?
O1 C26 1.224(15) . ?
C1 C5 1.396(13) . ?
C1 C2 1.400(13) . ?
C1 C6 1.528(14) . ?
O2 C27 1.357(15) . ?
O2 C32 1.452(13) . ?
N2 C16 1.328(9) . ?
N2 C17 1.435(8) . ?
C2 C3 1.369(13) . ?
C2 C7 1.524(14) . ?
O3 C28 1.383(11) . ?
O3 C33 1.455(13) . ?
C3 C4 1.453(13) . ?
C3 C8 1.536(14) . ?
C4 C9 1.469(13) . ?
C4 C5 1.517(13) . ?
O4 C29 1.241(15) . ?
C5 C10 1.469(13) . ?
C11 C12 1.383(12) . ?
C12 C13 1.377(13) . ?
C13 C14 1.388(11) . ?
C14 C15 1.385(10) . ?
C15 C16 1.495(9) . ?
C16 O34 1.257(9) . ?
C17 C18 1.391(10) . ?
C17 C22 1.395(10) . ?
C18 C19 1.395(10) . ?
C19 C20 1.380(12) . ?
C20 C21 1.395(11) . ?
C21 C22 1.396(10) . ?
C21 C23 1.517(10) . ?
C24 C25 1.510(12) . ?
C24 C23 1.529(12) . ?
C25 C30 1.337(17) . ?
C25 C26 1.485(17) . ?
C26 C27 1.518(13) . ?
C27 C28 1.334(17) . ?
C28 C29 1.470(18) . ?
C29 C30 1.501(13) . ?
C30 C31 1.498(18) . ?
O100 C103 1.500(16) . ?
C101 C103 1.343(17) . ?
C102 C103 1.395(17) . ?

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
N2 Ir1 N1 76.3(2) . . ?
N2 Ir1 C4 117.0(3) . . ?
N1 Ir1 C4 106.5(3) . . ?
N2 Ir1 C3 99.0(3) . . ?
N1 Ir1 C3 139.6(3) . . ?
C4 Ir1 C3 39.5(3) . . ?
N2 Ir1 C2 112.8(3) . . ?
N1 Ir1 C2 169.6(3) . . ?
C4 Ir1 C2 65.4(3) . . ?
C3 Ir1 C2 36.9(3) . . ?
N2 Ir1 C1 149.5(3) . . ?
N1 Ir1 C1 133.9(3) . . ?
C4 Ir1 C1 64.4(3) . . ?
C3 Ir1 C1 61.7(3) . . ?
C2 Ir1 C1 37.6(3) . . ?
N2 Ir1 C5 157.9(3) . . ?
N1 Ir1 C5 104.8(3) . . ?
C4 Ir1 C5 41.1(3) . . ?
C3 Ir1 C5 65.5(3) . . ?
C2 Ir1 C5 64.8(3) . . ?
C1 Ir1 C5 37.3(3) . . ?
N2 Ir1 Cl1 85.01(16) . . ?
N1 Ir1 Cl1 85.15(16) . . ?
C4 Ir1 Cl1 156.7(3) . . ?
C3 Ir1 Cl1 135.0(2) . . ?
C2 Ir1 Cl1 100.3(2) . . ?
C1 Ir1 Cl1 92.9(2) . . ?
C5 Ir1 Cl1 117.1(3) . . ?
C15 N1 C11 117.7(7) . . ?
C15 N1 Ir1 116.0(5) . . ?
C11 N1 Ir1 126.2(6) . . ?
C5 C1 C2 113.0(9) . . ?
C5 C1 C6 123.8(9) . . ?
C2 C1 C6 123.2(9) . . ?
C5 C1 Ir1 71.5(5) . . ?
C2 C1 Ir1 70.6(5) . . ?
C6 C1 Ir1 125.4(6) . . ?
C27 O2 C32 122.0(11) . . ?
C16 N2 C17 117.0(6) . . ?
C16 N2 Ir1 118.7(4) . . ?
C17 N2 Ir1 123.8(4) . . ?
C3 C2 C1 107.1(8) . . ?
C3 C2 C7 127.8(10) . . ?
C1 C2 C7 124.4(9) . . ?
C3 C2 Ir1 71.4(5) . . ?
C1 C2 Ir1 71.9(5) . . ?
C7 C2 Ir1 129.8(6) . . ?
C28 O3 C33 113.3(8) . . ?
C2 C3 C4 110.9(9) . . ?
C2 C3 C8 127.4(9) . . ?
C4 C3 C8 121.7(9) . . ?
C2 C3 Ir1 71.7(5) . . ?
C4 C3 Ir1 69.4(5) . . ?
C8 C3 Ir1 124.6(6) . . ?
C3 C4 C9 130.2(9) . . ?
C3 C4 C5 104.6(8) . . ?
C9 C4 C5 124.8(9) . . ?
C3 C4 Ir1 71.1(5) . . ?
C9 C4 Ir1 127.9(7) . . ?
C5 C4 Ir1 71.1(5) . . ?
C1 C5 C10 128.4(10) . . ?
C1 C5 C4 104.3(8) . . ?
C10 C5 C4 127.1(9) . . ?
C1 C5 Ir1 71.2(5) . . ?
C10 C5 Ir1 129.0(6) . . ?
C4 C5 Ir1 67.8(5) . . ?
N1 C11 C12 122.5(8) . . ?
C13 C12 C11 119.5(7) . . ?
C12 C13 C14 118.4(7) . . ?
C15 C14 C13 119.1(8) . . ?
N1 C15 C14 122.7(7) . . ?
N1 C15 C16 115.4(6) . . ?
C14 C15 C16 121.9(7) . . ?
O34 C16 N2 127.3(6) . . ?
O34 C16 C15 119.7(6) . . ?
N2 C16 C15 113.0(6) . . ?
C18 C17 C22 120.8(6) . . ?
C18 C17 N2 120.8(6) . . ?
C22 C17 N2 118.4(6) . . ?
C17 C18 C19 118.9(7) . . ?
C20 C19 C18 120.5(7) . . ?
C19 C20 C21 121.0(7) . . ?
C20 C21 C22 118.7(7) . . ?
C20 C21 C23 121.2(7) . . ?
C22 C21 C23 120.1(7) . . ?
C17 C22 C21 120.1(7) . . ?
C25 C24 C23 111.7(8) . . ?
C30 C25 C26 121.8(9) . . ?
C30 C25 C24 123.5(11) . . ?
C26 C25 C24 114.7(11) . . ?
O1 C26 C25 122.3(9) . . ?
O1 C26 C27 118.8(11) . . ?
C25 C26 C27 118.9(11) . . ?
C28 C27 O2 131.3(9) . . ?
C28 C27 C26 118.8(11) . . ?
O2 C27 C26 110.0(10) . . ?
C27 C28 O3 121.6(11) . . ?
C27 C28 C29 121.5(9) . . ?
O3 C28 C29 116.7(11) . . ?
O4 C29 C28 120.7(10) . . ?
O4 C29 C30 119.0(12) . . ?
C28 C29 C30 120.3(11) . . ?
C25 C30 C31 124.5(10) . . ?
C25 C30 C29 118.4(11) . . ?
C31 C30 C29 117.0(11) . . ?
C21 C23 C24 112.4(7) . . ?
C101 C103 C102 118.5(12) . . ?
C101 C103 O100 119.9(11) . . ?
C102 C103 O100 121.4(10) . . ?

_refine_diff_density_max         2.713
_refine_diff_density_min         -2.168
_refine_diff_density_rms         0.179

