# 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_pre1
_database_code_depnum_ccdc_archive 'CCDC 1532120'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_audit_creation_date             2016-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         'C19 H31 Mn N5 O, 2(Cl O4)'
_chemical_formula_sum            'C19 H31 Cl2 Mn N5 O9'
_chemical_formula_weight         599.33
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mn 0.34779 0.73263 11.28190 7.35730 3.01930 2.24410 5.34090 0.34320 17.86740
83.75430 1.089599967
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   8.983(3)
_cell_length_b                   33.268(11)
_cell_length_c                   8.791(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.287(4)
_cell_angle_gamma                90
_cell_volume                     2534.4(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9794
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.35
_cell_measurement_temperature    100.(2)
_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1090 before and 0.0876 after correction.
The Ratio of minimum to maximum transmission is 0.8438.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.5706
_exptl_crystal_F_000             1247.1771
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            30133
_diffrn_reflns_theta_full        25.0478
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.35
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.9958
_diffrn_measured_fraction_theta_max 0.9958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              39
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                4042
_reflns_number_total             4470
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         1.0754
_refine_diff_density_min         -0.7223
_refine_diff_density_rms         0.0762
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             8.6657
_refine_ls_goodness_of_fit_ref   1.0423
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    55
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.0423
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+5.0145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0977
_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, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl3a) = Uanis(Cl3b)
Uanis(O0aa) = Uanis(O1aa)
Uanis(O2a) = Uanis(O2b)
Uanis(O1a) = Uanis(O1b)
Uanis(O3a) = Uanis(O3b)
3. Others
 Sof(Cl3b)=Sof(O1aa)=Sof(O2b)=Sof(O1b)=Sof(O3b)=1-FVAR(1)
 Sof(Cl3a)=Sof(O0aa)=Sof(O2a)=Sof(O1a)=Sof(O3a)=FVAR(1)
4.a Rotating group:
 O9(H9a,H9b)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C9(H9c,H9d), C10(H10a,H10b), C12(H12a,H12b), C16(H16a,H16b),
 C17(H17a,H17b)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C7(H7), C8(H8), C11(H11), C13(H13), C14(H14), C15(H15)
4.d Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c)
;
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_refinement_flags_posn
_atom_site_disorder_group
Mn1 Mn 0.56679(4) 0.117061(11) 0.24171(4) 0.01418(12) Uani 1.000000 . .
Cl2 Cl 0.20944(7) 0.005082(19) 0.31952(7) 0.02100(16) Uani 1.000000 . .
O5 O 0.1966(3) 0.04443(7) 0.3800(3) 0.0458(6) Uani 1.000000 . .
O7 O 0.1014(3) 0.00003(7) 0.1706(3) 0.0394(5) Uani 1.000000 . .
O6 O 0.3655(2) 0.00023(6) 0.3039(3) 0.0323(5) Uani 1.000000 . .
O8 O 0.1830(3) -0.02467(9) 0.4284(3) 0.0555(8) Uani 1.000000 . .
N3 N 0.4197(2) 0.15048(6) 0.3721(3) 0.0189(5) Uani 1.000000 . .
N5 N 0.5665(3) 0.18393(7) 0.1628(3) 0.0235(5) Uani 1.000000 . .
N2 N 0.7043(2) 0.07809(6) 0.1046(2) 0.0172(5) Uani 1.000000 . .
N4 N 0.3935(2) 0.09676(6) 0.0235(2) 0.0172(5) Uani 1.000000 . .
N1 N 0.8125(2) 0.13432(7) 0.3635(3) 0.0226(5) Uani 1.000000 . .
O9 O 0.5560(2) 0.06668(5) 0.4007(2) 0.0217(4) Uani 1.000000 . .
H9a H 0.6442(7) 0.0556(4) 0.431(2) 0.0326(6) Uiso 1.000000 GR .
H9b H 0.4904(19) 0.0496(3) 0.3517(9) 0.0326(6) Uiso 1.000000 GR .
C1 C 0.1397(3) 0.07872(8) -0.1267(3) 0.0224(6) Uani 1.000000 . .
H1 H 0.0340(3) 0.07879(8) -0.1374(3) 0.0269(7) Uiso 1.000000 R .
C2 C 0.1998(3) 0.06154(8) -0.2415(3) 0.0224(6) Uani 1.000000 . .
H2 H 0.1349(3) 0.04966(8) -0.3303(3) 0.0269(7) Uiso 1.000000 R .
C3 C 0.7045(3) 0.03441(8) 0.1399(3) 0.0229(6) Uani 1.000000 . .
H3a H 0.7592(19) 0.02984(10) 0.2480(7) 0.0344(9) Uiso 1.000000 GR .
H3b H 0.6001(3) 0.02512(14) 0.122(2) 0.0344(9) Uiso 1.000000 GR .
H3c H 0.754(2) 0.02004(10) 0.0723(16) 0.0344(9) Uiso 1.000000 GR .
C4 C 0.6247(3) 0.08424(8) -0.0634(3) 0.0201(6) Uani 1.000000 . .
H4a H 0.6493(3) 0.11071(8) -0.0963(3) 0.0241(7) Uiso 1.000000 R .
H4b H 0.6602(3) 0.06442(8) -0.1269(3) 0.0241(7) Uiso 1.000000 R .
C5 C 0.3747(3) 0.18776(8) 0.3204(3) 0.0200(5) Uani 1.000000 . .
C6 C 0.4517(3) 0.08041(7) -0.0893(3) 0.0177(5) Uani 1.000000 . .
C7 C 0.2404(3) 0.09571(8) 0.0037(3) 0.0203(6) Uani 1.000000 . .
H7 H 0.2002(3) 0.10693(8) 0.0813(3) 0.0243(7) Uiso 1.000000 R .
C8 C 0.2462(3) 0.19746(9) 0.5236(3) 0.0244(6) Uani 1.000000 . .
H8 H 0.1873(3) 0.21306(9) 0.5736(3) 0.0293(7) Uiso 1.000000 R .
C9 C 0.9169(3) 0.10426(9) 0.3202(3) 0.0236(6) Uani 1.000000 . .
H9c H 1.0209(3) 0.11503(9) 0.3444(3) 0.0284(7) Uiso 1.000000 R .
H9d H 0.9189(3) 0.08012(9) 0.3826(3) 0.0284(7) Uiso 1.000000 R .
C10 C 0.4201(3) 0.20182(8) 0.1763(3) 0.0251(6) Uani 1.000000 . .
H10a H 0.4303(3) 0.23085(8) 0.1799(3) 0.0302(7) Uiso 1.000000 R .
H10b H 0.3388(3) 0.19494(8) 0.0832(3) 0.0302(7) Uiso 1.000000 R .
C11 C 0.2937(3) 0.15933(9) 0.5785(3) 0.0239(6) Uani 1.000000 . .
H11 H 0.2687(3) 0.14904(9) 0.6670(3) 0.0286(7) Uiso 1.000000 R .
C12 C 0.8646(3) 0.09359(9) 0.1460(3) 0.0231(6) Uani 1.000000 . .
H12a H 0.9329(3) 0.07336(9) 0.1222(3) 0.0277(7) Uiso 1.000000 R .
H12b H 0.8701(3) 0.11726(9) 0.0833(3) 0.0277(7) Uiso 1.000000 R .
C13 C 0.3789(3) 0.13685(8) 0.4998(3) 0.0223(6) Uani 1.000000 . .
H13 H 0.4095(3) 0.11114(8) 0.5365(3) 0.0267(7) Uiso 1.000000 R .
C14 C 0.2875(3) 0.21193(8) 0.3935(3) 0.0243(6) Uani 1.000000 . .
H14 H 0.2575(3) 0.23754(8) 0.3550(3) 0.0291(7) Uiso 1.000000 R .
C15 C 0.3578(3) 0.06235(8) -0.2219(3) 0.0204(6) Uani 1.000000 . .
H15 H 0.4005(3) 0.05085(8) -0.2972(3) 0.0245(7) Uiso 1.000000 R .
C16 C 0.6981(3) 0.20138(9) 0.2847(4) 0.0344(7) Uani 1.000000 . .
H16a H 0.7205(3) 0.22808(9) 0.2522(4) 0.0413(9) Uiso 1.000000 R .
H16b H 0.6699(3) 0.20384(9) 0.3835(4) 0.0413(9) Uiso 1.000000 R .
C17 C 0.8408(3) 0.17536(9) 0.3092(4) 0.0355(8) Uani 1.000000 . .
H17a H 0.9253(3) 0.18778(9) 0.3870(4) 0.0426(9) Uiso 1.000000 R .
H17b H 0.8704(3) 0.17338(9) 0.2110(4) 0.0426(9) Uiso 1.000000 R .
C18 C 0.5821(4) 0.19245(9) 0.0027(4) 0.0359(8) Uani 1.000000 . .
H18a H 0.6784(12) 0.1819(6) -0.0075(10) 0.0539(12) Uiso 1.000000 GR .
H18b H 0.4986(15) 0.1800(6) -0.0739(4) 0.0539(12) Uiso 1.000000 GR .
H18c H 0.579(3) 0.22097(10) -0.0144(10) 0.0539(12) Uiso 1.000000 GR .
C19 C 0.8398(3) 0.13449(11) 0.5373(4) 0.0356(8) Uani 1.000000 . .
H19a H 0.7746(19) 0.1542(5) 0.5667(4) 0.0533(11) Uiso 1.000000 GR .
H19b H 0.817(3) 0.1084(2) 0.5720(5) 0.0533(11) Uiso 1.000000 GR .
H19c H 0.9459(7) 0.1409(7) 0.5857(4) 0.0533(11) Uiso 1.000000 GR .
Cl3a Cl 1.0007(14) 0.1929(3) 0.9175(11) 0.0272(7) Uani 0.355(4) . 1
O0aa O 0.880(2) 0.1701(4) 0.864(2) 0.0507(17) Uani 0.355(4) . 1
O2a O 1.0667(11) 0.1796(3) 1.0775(10) 0.0707(13) Uani 0.355(4) . 1
O1a O 0.9651(14) 0.2303(4) 0.9260(13) 0.084(2) Uani 0.355(4) . 1
O3a O 1.108(3) 0.1941(8) 0.821(3) 0.0304(16) Uani 0.355(4) . 1
Cl3b Cl 0.9944(7) 0.19777(17) 0.8821(5) 0.0272(7) Uani 0.645(4) . 2
O1aa O 0.9199(10) 0.15886(18) 0.8995(11) 0.0507(17) Uani 0.645(4) . 2
O2b O 0.8899(6) 0.21750(14) 0.7530(6) 0.0707(13) Uani 0.645(4) . 2
O1b O 1.0175(7) 0.2249(2) 1.0159(7) 0.084(2) Uani 0.645(4) . 2
O3b O 1.1384(12) 0.1866(4) 0.8460(15) 0.0304(16) Uani 0.645(4) . 2


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
Mn1 N3 2.257(2) . ?
Mn1 N5 2.330(2) . ?
Mn1 N2 2.333(2) . ?
Mn1 N4 2.233(2) . ?
Mn1 N1 2.259(2) . ?
Mn1 O9 2.2006(19) . ?
Cl2 O5 1.429(2) . ?
Cl2 O7 1.420(2) . ?
Cl2 O6 1.453(2) . ?
Cl2 O8 1.439(2) . ?
N3 C5 1.346(3) . ?
N3 C13 1.349(3) . ?
N5 C10 1.476(3) . ?
N5 C16 1.488(4) . ?
N5 C18 1.477(4) . ?
N2 C3 1.486(3) . ?
N2 C4 1.476(3) . ?
N2 C12 1.483(3) . ?
N4 C6 1.351(3) . ?
N4 C7 1.341(3) . ?
N1 C9 1.487(3) . ?
N1 C17 1.490(4) . ?
N1 C19 1.482(4) . ?
C1 C2 1.387(4) . ?
C1 C7 1.380(4) . ?
C2 C15 1.385(4) . ?
C4 C6 1.516(4) . ?
C5 C10 1.505(4) . ?
C5 C14 1.392(4) . ?
C6 C15 1.383(4) . ?
C8 C11 1.384(4) . ?
C8 C14 1.379(4) . ?
C9 C12 1.520(4) . ?
C11 C13 1.379(4) . ?
C16 C17 1.514(4) . ?
Cl3a O0aa 1.30(2) . ?
Cl3a O2a 1.445(12) . ?
Cl3a O1a 1.292(19) . ?
Cl3a O3a 1.44(3) . ?
Cl3b O1aa 1.484(9) . ?
Cl3b O2b 1.428(6) . ?
Cl3b O1b 1.453(7) . ?
Cl3b O3b 1.459(13) . ?

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
N5 Mn1 N3 74.11(8) . . ?
N2 Mn1 N3 175.22(8) . . ?
N2 Mn1 N5 109.62(8) . . ?
N4 Mn1 N3 102.50(8) . . ?
N4 Mn1 N5 95.00(8) . . ?
N4 Mn1 N2 74.46(7) . . ?
N1 Mn1 N3 105.30(8) . . ?
N1 Mn1 N5 79.78(8) . . ?
N1 Mn1 N2 78.56(8) . . ?
N1 Mn1 N4 148.97(8) . . ?
O9 Mn1 N3 85.59(7) . . ?
O9 Mn1 N5 156.85(8) . . ?
O9 Mn1 N2 91.30(7) . . ?
O9 Mn1 N4 100.24(7) . . ?
O9 Mn1 N1 95.38(8) . . ?
O7 Cl2 O5 110.43(14) . . ?
O6 Cl2 O5 108.13(13) . . ?
O6 Cl2 O7 109.98(14) . . ?
O8 Cl2 O5 109.82(17) . . ?
O8 Cl2 O7 109.83(15) . . ?
O8 Cl2 O6 108.60(14) . . ?
C5 N3 Mn1 116.54(17) . . ?
C13 N3 Mn1 125.56(18) . . ?
C13 N3 C5 117.8(2) . . ?
C10 N5 Mn1 106.97(16) . . ?
C16 N5 Mn1 102.68(17) . . ?
C16 N5 C10 109.9(2) . . ?
C18 N5 Mn1 118.28(18) . . ?
C18 N5 C10 108.0(2) . . ?
C18 N5 C16 110.8(2) . . ?
C3 N2 Mn1 114.06(15) . . ?
C4 N2 Mn1 104.93(15) . . ?
C4 N2 C3 108.5(2) . . ?
C12 N2 Mn1 107.00(15) . . ?
C12 N2 C3 110.0(2) . . ?
C12 N2 C4 112.3(2) . . ?
C6 N4 Mn1 115.78(16) . . ?
C7 N4 Mn1 125.33(17) . . ?
C7 N4 C6 118.5(2) . . ?
C9 N1 Mn1 108.14(16) . . ?
C17 N1 Mn1 108.00(17) . . ?
C17 N1 C9 111.2(2) . . ?
C19 N1 Mn1 111.40(17) . . ?
C19 N1 C9 108.8(2) . . ?
C19 N1 C17 109.3(2) . . ?
C7 C1 C2 118.6(2) . . ?
C15 C2 C1 118.9(2) . . ?
C6 C4 N2 110.2(2) . . ?
C10 C5 N3 116.5(2) . . ?
C14 C5 N3 122.2(2) . . ?
C14 C5 C10 121.3(2) . . ?
C4 C6 N4 115.9(2) . . ?
C15 C6 N4 121.7(2) . . ?
C15 C6 C4 122.4(2) . . ?
C1 C7 N4 122.9(2) . . ?
C14 C8 C11 118.9(2) . . ?
C12 C9 N1 111.5(2) . . ?
C5 C10 N5 112.8(2) . . ?
C13 C11 C8 118.9(3) . . ?
C9 C12 N2 110.5(2) . . ?
C11 C13 N3 123.0(3) . . ?
C8 C14 C5 119.2(3) . . ?
C6 C15 C2 119.4(2) . . ?
C17 C16 N5 111.2(2) . . ?
C16 C17 N1 111.1(2) . . ?
O2a Cl3a O0aa 105.0(10) . . ?
O1a Cl3a O0aa 112.8(12) . . ?
O1a Cl3a O2a 106.5(10) . . ?
O3a Cl3a O0aa 115.1(16) . . ?
O3a Cl3a O2a 114.4(11) . . ?
O3a Cl3a O1a 102.9(12) . . ?
O2b Cl3b O1aa 105.2(5) . . ?
O1b Cl3b O1aa 115.5(5) . . ?
O1b Cl3b O2b 106.3(5) . . ?
O3b Cl3b O1aa 104.5(7) . . ?
O3b Cl3b O2b 112.3(5) . . ?
O3b Cl3b O1b 112.9(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
