# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1921411'
loop_
_audit_author_name
_audit_author_address
'Jian Guo Cheng'
;Northwest University
China
;
_audit_update_record             
;
2019-06-06 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;
_audit_creation_date             2018-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H8 Cu1.5 N O8'
_chemical_formula_sum            'C14 H8 Cu1.50 N O8'
_chemical_formula_weight         413.54
_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 0.0030 0.0020 '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'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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                   14.734(2)
_cell_length_b                   13.290(2)
_cell_length_c                   23.951(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.966(5)
_cell_angle_gamma                90
_cell_volume                     4655.3(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9135
_cell_measurement_temperature    256.15
_cell_measurement_theta_max      25.436
_cell_measurement_theta_min      3.066
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1018 before and 0.0789 after correction. The Ratio of minimum to maximum transmission is 0.8482. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38162
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.720
_diffrn_reflns_theta_min         2.175
_diffrn_ambient_temperature      256.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3629
_reflns_number_total             4295
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    ?
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4295
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+3.0423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1075
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O1A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O1A, O1, Cu1, O2, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O1(0.5) O1A(0.5)
5.a Riding coordinates:
 O8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C13(H13), C12(H12), C2(H2), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Cu1 Cu 1.000000 0.51816(3) 0.250000 0.02574(13) Uani 1 2 d S TU P A .
Cu2 Cu 0.92196(2) -0.03283(2) 0.51590(2) 0.03019(12) Uani 1 1 d . . . . .
O2 O 0.96724(14) 0.41374(15) 0.30224(9) 0.0441(5) Uani 1 1 d . U . . .
O6 O 0.55959(14) 0.41444(16) 0.43521(9) 0.0497(5) Uani 1 1 d . . . . .
O4 O 0.87019(13) 0.05275(17) 0.45433(9) 0.0471(5) Uani 1 1 d . . . . .
O7 O 0.42891(15) 0.35736(17) 0.46190(9) 0.0512(6) Uani 1 1 d . . . . .
O3 O 1.00066(13) 0.11093(16) 0.42791(9) 0.0445(5) Uani 1 1 d . . . . .
O1 O 0.8459(19) 0.4202(17) 0.2363(8) 0.061(4) Uani 0.5 1 d . U . A 1
O5 O 0.63571(12) 0.15195(14) 0.29559(8) 0.0373(4) Uani 1 1 d . . . . .
O8 O 0.79328(15) -0.0764(2) 0.54124(11) 0.0725(8) Uani 1 1 d . . . B 1
H8A H 0.781525 -0.080324 0.575049 0.109 Uiso 1 1 d R . . B 1
H8B H 0.742155 -0.086494 0.521529 0.109 Uiso 1 1 d R . . B 1
N1 N 0.49187(14) 0.12257(16) 0.30958(9) 0.0312(5) Uani 1 1 d . . . C -1
C7 C 0.8877(2) 0.3851(2) 0.28204(13) 0.0421(7) Uani 1 1 d . U . . .
C4 C 0.77208(18) 0.1339(2) 0.35934(12) 0.0362(6) Uani 1 1 d . . . . .
H4 H 0.745226 0.081183 0.376899 0.043 Uiso 1 1 calc R . . . .
C6 C 0.75963(18) 0.2652(2) 0.29024(12) 0.0394(6) Uani 1 1 d . . . . .
H6 H 0.724892 0.299190 0.261148 0.047 Uiso 1 1 calc R . . . .
C14 C 0.4944(2) 0.3538(2) 0.43277(12) 0.0404(7) Uani 1 1 d . . . . .
C13 C 0.4170(2) 0.1418(2) 0.33472(13) 0.0438(7) Uani 1 1 d . . . . .
H13 H 0.364258 0.104843 0.323890 0.053 Uiso 1 1 calc R . . C .
C11 C 0.49268(19) 0.2707(2) 0.39066(12) 0.0393(7) Uani 1 1 d . . . . .
C12 C 0.4151(2) 0.2134(3) 0.37552(14) 0.0491(8) Uani 1 1 d . . . . .
H12 H 0.362657 0.223413 0.392808 0.059 Uiso 1 1 calc R . . . .
C2 C 0.90047(19) 0.2425(2) 0.35147(12) 0.0388(6) Uani 1 1 d . . . . .
H2 H 0.960770 0.260830 0.362933 0.047 Uiso 1 1 calc R . . . .
C8 C 0.91539(19) 0.1045(2) 0.42333(12) 0.0356(6) Uani 1 1 d . . . . .
C9 C 0.56610(17) 0.17764(19) 0.32502(11) 0.0310(6) Uani 1 1 d . . . . .
C5 C 0.72415(17) 0.1845(2) 0.31592(12) 0.0340(6) Uani 1 1 d . . . . .
C1 C 0.84936(18) 0.2954(2) 0.30880(12) 0.0387(6) Uani 1 1 d . . . . .
C10 C 0.57029(19) 0.2524(2) 0.36508(12) 0.0379(6) Uani 1 1 d . . . . .
H10 H 0.623520 0.289347 0.374601 0.045 Uiso 1 1 calc R . . . .
C3 C 0.86197(18) 0.1624(2) 0.37708(12) 0.0360(6) Uani 1 1 d . . . . .
O1A O 0.8417(19) 0.4358(16) 0.2477(8) 0.052(3) Uani 0.5 1 d . U . A 2


_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
Cu1 O2 1.967(2) 2_755 ?
Cu1 O2 1.968(2) . ?
Cu1 O1 2.60(3) . ?
Cu1 O1 2.60(3) 2_755 ?
Cu1 C7 2.600(3) 2_755 ?
Cu1 C7 2.600(3) . ?
Cu1 O1A 2.57(3) 2_755 ?
Cu1 O1A 2.57(3) . ?
Cu2 Cu2 2.6560(7) 5_756 ?
Cu2 O6 1.961(2) 7_656 ?
Cu2 O4 1.943(2) . ?
Cu2 O7 1.961(2) 3_545 ?
Cu2 O3 1.9535(19) 5_756 ?
Cu2 O8 2.139(2) . ?
O2 C7 1.270(3) . ?
O6 C14 1.249(3) . ?
O4 C8 1.260(3) . ?
O7 C14 1.259(4) . ?
O3 C8 1.251(3) . ?
O1 C7 1.28(2) . ?
O5 C9 1.357(3) . ?
O5 C5 1.403(3) . ?
N1 C13 1.343(4) . ?
N1 C9 1.331(3) . ?
C7 C1 1.496(4) . ?
C7 O1A 1.21(2) . ?
C4 C5 1.361(4) . ?
C4 C3 1.393(4) . ?
C6 C5 1.372(4) . ?
C6 C1 1.402(4) . ?
C14 C11 1.494(4) . ?
C13 C12 1.366(4) . ?
C11 C12 1.384(4) . ?
C11 C10 1.383(4) . ?
C2 C1 1.386(4) . ?
C2 C3 1.384(4) . ?
C8 C3 1.492(4) . ?
C9 C10 1.377(4) . ?

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 Cu1 O2 90.28(13) 2_755 . ?
O2 Cu1 O1 81.1(5) . 2_755 ?
O2 Cu1 O1 56.6(5) . . ?
O2 Cu1 O1 56.6(5) 2_755 2_755 ?
O2 Cu1 O1 81.1(5) 2_755 . ?
O2 Cu1 C7 28.19(9) . . ?
O2 Cu1 C7 85.53(9) . 2_755 ?
O2 Cu1 C7 28.19(9) 2_755 2_755 ?
O2 Cu1 C7 85.53(9) 2_755 . ?
O2 Cu1 O1A 54.7(4) . . ?
O2 Cu1 O1A 88.7(5) 2_755 . ?
O2 Cu1 O1A 54.7(4) 2_755 2_755 ?
O2 Cu1 O1A 88.7(5) . 2_755 ?
O1 Cu1 O1 120.0(10) 2_755 . ?
C7 Cu1 O1 101.5(5) . 2_755 ?
C7 Cu1 O1 28.4(5) . . ?
C7 Cu1 O1 101.5(5) 2_755 . ?
C7 Cu1 O1 28.4(5) 2_755 2_755 ?
C7 Cu1 C7 94.30(14) . 2_755 ?
O1A Cu1 C7 27.0(5) . . ?
O1A Cu1 C7 108.2(5) 2_755 . ?
O1A Cu1 O1A 129.6(10) . 2_755 ?
O6 Cu2 Cu2 81.11(6) 7_656 5_756 ?
O6 Cu2 O7 167.61(9) 7_656 3_545 ?
O6 Cu2 O8 96.37(10) 7_656 . ?
O4 Cu2 Cu2 82.19(6) . 5_756 ?
O4 Cu2 O6 89.81(10) . 7_656 ?
O4 Cu2 O7 88.98(10) . 3_545 ?
O4 Cu2 O3 167.48(8) . 5_756 ?
O4 Cu2 O8 95.38(10) . . ?
O7 Cu2 Cu2 86.51(7) 3_545 5_756 ?
O7 Cu2 O8 96.02(10) 3_545 . ?
O3 Cu2 Cu2 85.34(6) 5_756 5_756 ?
O3 Cu2 O6 89.30(10) 5_756 7_656 ?
O3 Cu2 O7 89.21(10) 5_756 3_545 ?
O3 Cu2 O8 97.13(9) 5_756 . ?
O8 Cu2 Cu2 176.47(8) . 5_756 ?
C7 O2 Cu1 104.78(18) . . ?
C14 O6 Cu2 126.6(2) . 7_656 ?
C8 O4 Cu2 125.42(18) . . ?
C14 O7 Cu2 119.91(19) . 3_455 ?
C8 O3 Cu2 121.34(18) . 5_756 ?
C7 O1 Cu1 75.7(12) . . ?
C9 O5 C5 118.1(2) . . ?
C9 N1 C13 117.5(2) . . ?
O2 C7 Cu1 47.03(13) . . ?
O2 C7 O1 122.9(13) . . ?
O2 C7 C1 117.0(3) . . ?
O1 C7 Cu1 75.9(13) . . ?
O1 C7 C1 119.3(13) . . ?
C1 C7 Cu1 162.8(2) . . ?
O1A C7 Cu1 75.2(13) . . ?
O1A C7 O2 120.6(13) . . ?
O1A C7 C1 121.8(13) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C6 C1 118.6(3) . . ?
O6 C14 O7 125.9(3) . . ?
O6 C14 C11 117.3(3) . . ?
O7 C14 C11 116.8(3) . . ?
N1 C13 C12 122.8(3) . . ?
C12 C11 C14 122.0(3) . . ?
C10 C11 C14 118.8(3) . . ?
C10 C11 C12 119.2(3) . . ?
C13 C12 C11 118.8(3) . . ?
C3 C2 C1 120.1(3) . . ?
O4 C8 C3 116.7(2) . . ?
O3 C8 O4 125.7(3) . . ?
O3 C8 C3 117.6(2) . . ?
O5 C9 C10 124.8(2) . . ?
N1 C9 O5 111.4(2) . . ?
N1 C9 C10 123.8(2) . . ?
C4 C5 O5 119.2(2) . . ?
C4 C5 C6 122.6(2) . . ?
C6 C5 O5 118.3(2) . . ?
C6 C1 C7 118.9(3) . . ?
C2 C1 C7 121.4(2) . . ?
C2 C1 C6 119.7(3) . . ?
C9 C10 C11 117.8(3) . . ?
C4 C3 C8 118.9(3) . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 C8 121.2(2) . . ?
C7 O1A Cu1 77.8(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O2 C7 O1 1.8(13) . . . . ?
Cu1 O2 C7 C1 172.0(2) . . . . ?
Cu1 O2 C7 O1A -16.9(13) . . . . ?
Cu1 O1 C7 O2 -1.3(10) . . . . ?
Cu1 O1 C7 C1 -171.3(5) . . . . ?
Cu1 C7 C1 C6 -163.9(6) . . . . ?
Cu1 C7 C1 C2 16.4(9) . . . . ?
Cu2 O6 C14 O7 -0.8(5) 7_656 . . . ?
Cu2 O6 C14 C11 177.83(19) 7_656 . . . ?
Cu2 O4 C8 O3 -1.7(4) . . . . ?
Cu2 O4 C8 C3 177.96(18) . . . . ?
Cu2 O7 C14 O6 1.4(4) 3_455 . . . ?
Cu2 O7 C14 C11 -177.21(19) 3_455 . . . ?
Cu2 O3 C8 O4 3.2(4) 5_756 . . . ?
Cu2 O3 C8 C3 -176.55(18) 5_756 . . . ?
O2 C7 C1 C6 175.9(3) . . . . ?
O2 C7 C1 C2 -3.7(4) . . . . ?
O2 C7 O1A Cu1 12.7(9) . . . . ?
O6 C14 C11 C12 -165.4(3) . . . . ?
O6 C14 C11 C10 12.9(4) . . . . ?
O4 C8 C3 C4 -19.7(4) . . . . ?
O4 C8 C3 C2 160.9(3) . . . . ?
O7 C14 C11 C12 13.4(5) . . . . ?
O7 C14 C11 C10 -168.4(3) . . . . ?
O3 C8 C3 C4 160.0(3) . . . . ?
O3 C8 C3 C2 -19.3(4) . . . . ?
O1 C7 C1 C6 -13.5(13) . . . . ?
O1 C7 C1 C2 166.8(13) . . . . ?
O5 C9 C10 C11 178.8(3) . . . . ?
N1 C13 C12 C11 1.9(5) . . . . ?
N1 C9 C10 C11 0.2(4) . . . . ?
C14 C11 C12 C13 176.8(3) . . . . ?
C14 C11 C10 C9 -177.8(3) . . . . ?
C13 N1 C9 O5 -178.7(2) . . . . ?
C13 N1 C9 C10 0.1(4) . . . . ?
C12 C11 C10 C9 0.5(5) . . . . ?
C9 O5 C5 C4 79.0(3) . . . . ?
C9 O5 C5 C6 -102.4(3) . . . . ?
C9 N1 C13 C12 -1.2(4) . . . . ?
C5 O5 C9 N1 -164.6(2) . . . . ?
C5 O5 C9 C10 16.7(4) . . . . ?
C5 C4 C3 C2 1.5(4) . . . . ?
C5 C4 C3 C8 -177.9(2) . . . . ?
C5 C6 C1 C7 -178.4(3) . . . . ?
C5 C6 C1 C2 1.3(4) . . . . ?
C1 C7 O1A Cu1 -176.6(5) . . . . ?
C1 C6 C5 O5 -177.3(2) . . . . ?
C1 C6 C5 C4 1.3(4) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C1 C2 C3 C8 -179.7(3) . . . . ?
C10 C11 C12 C13 -1.4(5) . . . . ?
C3 C4 C5 O5 175.9(2) . . . . ?
C3 C4 C5 C6 -2.7(4) . . . . ?
C3 C2 C1 C7 177.3(3) . . . . ?
C3 C2 C1 C6 -2.4(4) . . . . ?
O1A C7 C1 C6 4.9(13) . . . . ?
O1A C7 C1 C2 -174.7(12) . . . . ?

_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 -0.943 -0.772 -0.775 2291.8 772.3 ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 1921412'
loop_
_audit_author_name
_audit_author_address
'Jian Guo Cheng'
;Northwest University
China
;
_audit_update_record             
;
2019-06-06 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;
_audit_creation_date             2018-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H25 Co4 N3 O21, 3(H2 O)'
_chemical_formula_sum            'C30 H31 Co4 N3 O24'
_chemical_formula_weight         1053.30
_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'
Co Co 0.3494 0.9721 '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      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                   8.2547(4)
_cell_length_b                   10.9480(5)
_cell_length_c                   11.4196(5)
_cell_angle_alpha                99.1550(10)
_cell_angle_beta                 97.2990(10)
_cell_angle_gamma                111.9730(10)
_cell_volume                     925.03(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0955 before and 0.0468 after correction. The Ratio of minimum to maximum transmission is 0.7786. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24363
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.382
_diffrn_reflns_theta_min         3.058
_diffrn_ambient_temperature      297.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3227
_reflns_number_total             3386
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.617
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0213
_refine_ls_restrained_S_all      1.039
_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)+(0.0250P)²+0.8112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0566
_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,H) groups
2. Shared sites
{N2, O13}
3. Uiso/Uaniso restraints and constraints
Uanis(O13) = Uanis(N2)
Uanis(N2) = Uanis(O13)
4. Others
 Fixed Sof: N2(0.5) C15(0.5) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) O12(0.5)
 H12A(0.5) H12B(0.5) O13(0.5) H13A(0.5) H13B(0.5)
5.a Riding coordinates:
 O9(H9A,H9B), O10(H10A,H10B), O13(H13A,H13B)
5.b Free rotating group:
 O11(H11A,H11B), O12(H12A,H12B)
5.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C3(H3), C10(H10), C11(H11), C7(H7), C6(H6)
5.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_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
Co2 Co 0.51569(3) 0.73468(2) -0.05403(2) 0.01879(8) Uani 1 1 d . . . . .
Co1 Co 0.53430(3) 1.02410(2) 0.14324(2) 0.01838(8) Uani 1 1 d . . . . .
O1 O 0.61882(16) 0.93911(12) -0.00046(11) 0.0197(3) Uani 1 1 d . . . . .
O2 O 0.39031(19) 0.69029(13) 0.08518(13) 0.0291(3) Uani 1 1 d . . . . .
O9 O 0.76218(18) 0.72222(14) 0.02406(13) 0.0278(3) Uani 1 1 d . . . . .
H9A H 0.828187 0.736763 -0.029796 0.042 Uiso 1 1 d R . . . .
H9B H 0.820217 0.789043 0.084774 0.042 Uiso 1 1 d R . . . .
O3 O 0.32202(18) 0.86105(13) 0.16468(13) 0.0279(3) Uani 1 1 d . . . . .
O10 O 0.4012(2) 0.52306(13) -0.11695(13) 0.0316(3) Uani 1 1 d . . . . .
H10A H 0.381070 0.485931 -0.057328 0.047 Uiso 1 1 d R . . . .
H10B H 0.369250 0.469551 -0.191408 0.047 Uiso 1 1 d R . . . .
O7 O -0.29296(16) 0.21776(12) 0.14025(12) 0.0239(3) Uani 1 1 d . . . . .
O5 O -0.3878(2) 0.73094(15) 0.78958(12) 0.0309(3) Uani 1 1 d . . . . .
O6 O -0.4721(2) 0.87324(14) 0.70245(13) 0.0299(3) Uani 1 1 d . . . . .
O4 O -0.03750(17) 0.65405(15) 0.46419(12) 0.0282(3) Uani 1 1 d . . . . .
O8 O -0.03939(19) 0.20438(14) 0.10480(15) 0.0361(4) Uani 1 1 d . . . . .
N1 N -0.3221(2) 0.61242(18) 0.36561(15) 0.0290(4) Uani 1 1 d . . . . .
N2 N 0.7149(3) 0.9958(2) 0.27676(17) 0.0470(5) Uani 0.5 1 d . . P A -1
C15 C 0.8078(8) 0.9947(6) 0.3566(6) 0.0554(14) Uani 0.5 1 d . . P A -1
C5 C -0.2025(2) 0.65481(18) 0.46702(17) 0.0212(4) Uani 1 1 d . . . . .
C16 C 0.9309(9) 0.9865(7) 0.4540(6) 0.075(2) Uani 0.5 1 d . . P A -1
H16A H 0.957937 0.909589 0.428912 0.112 Uiso 0.5 1 calc GR . P A -1
H16B H 0.877649 0.977251 0.523842 0.112 Uiso 0.5 1 calc GR . P A -1
H16C H 1.038709 1.067271 0.473779 0.112 Uiso 0.5 1 calc GR . P A -1
C1 C 0.3029(2) 0.73950(18) 0.14448(16) 0.0200(4) Uani 1 1 d . . . . .
C14 C 0.0932(2) 0.50579(18) 0.14853(16) 0.0195(4) Uani 1 1 d . . . . .
H14 H 0.130717 0.472391 0.081905 0.023 Uiso 1 1 calc R . . . .
C2 C 0.1646(2) 0.64420(17) 0.19814(16) 0.0189(4) Uani 1 1 d . . . . .
C8 C -0.3860(3) 0.71974(18) 0.58374(17) 0.0229(4) Uani 1 1 d . . . . .
C12 C -0.0341(2) 0.41748(17) 0.19844(16) 0.0192(4) Uani 1 1 d . . . . .
C9 C -0.4185(2) 0.77992(18) 0.70200(17) 0.0219(4) Uani 1 1 d . . . . .
C3 C 0.1137(2) 0.69380(18) 0.30083(17) 0.0217(4) Uani 1 1 d . . . . .
H3 H 0.158835 0.786217 0.333688 0.026 Uiso 1 1 calc R . . . .
C10 C -0.2282(3) 0.70495(19) 0.57972(17) 0.0231(4) Uani 1 1 d . . . . .
H10 H -0.142093 0.727597 0.649651 0.028 Uiso 1 1 calc R . . . .
C4 C -0.0050(2) 0.60331(19) 0.35291(16) 0.0221(4) Uani 1 1 d . . . . .
C13 C -0.1253(2) 0.26858(18) 0.14231(16) 0.0202(4) Uani 1 1 d . . . . .
C11 C -0.0817(2) 0.46683(19) 0.30273(17) 0.0229(4) Uani 1 1 d . . . . .
H11 H -0.164454 0.408191 0.338017 0.028 Uiso 1 1 calc R . . . .
C7 C -0.5142(3) 0.6779(2) 0.47790(19) 0.0355(5) Uani 1 1 d . . . . .
H7 H -0.621230 0.687836 0.477930 0.043 Uiso 1 1 calc R . . . .
C6 C -0.4788(3) 0.6215(3) 0.3731(2) 0.0390(5) Uani 1 1 d . . . . .
H6 H -0.568082 0.587771 0.303513 0.047 Uiso 1 1 calc R . . . .
O11 O 1.0292(3) 0.9604(2) 0.1832(2) 0.0625(5) Uani 1 1 d . . . . .
H11A H 1.050050 1.032927 0.158426 0.094 Uiso 1 1 d G . . . .
H11B H 1.124443 0.947251 0.183044 0.094 Uiso 1 1 d G . . . .
O12 O 0.6004(8) 1.0079(5) 0.4904(5) 0.0790(14) Uani 0.5 1 d . . P B -2
H12A H 0.552635 0.953646 0.421690 0.118 Uiso 0.5 1 d G . P B -2
H12B H 0.523216 0.962454 0.526828 0.118 Uiso 0.5 1 d G . P B -2
O13 O 0.7149(3) 0.9958(2) 0.27676(17) 0.0470(5) Uani 0.5 1 d . . P A -2
H13A H 0.792045 0.986240 0.242927 0.071 Uiso 0.5 1 d R . P A -2
H13B H 0.721645 1.015579 0.352177 0.071 Uiso 0.5 1 d R . P A -2


_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
Co2 O1 2.0283(12) . ?
Co2 O2 2.0303(13) . ?
Co2 O9 2.1770(14) . ?
Co2 O10 2.1062(13) . ?
Co2 O7 2.2451(13) 2_565 ?
Co2 O5 2.0467(13) 1_654 ?
Co1 O1 2.1176(13) 2_675 ?
Co1 O1 2.0824(12) . ?
Co1 O3 2.0553(13) . ?
Co1 O7 2.0743(12) 1_665 ?
Co1 O6 2.1593(13) 2_576 ?
Co1 N2 2.1358(19) . ?
Co1 O13 2.1358(19) . ?
O2 C1 1.252(2) . ?
O3 C1 1.259(2) . ?
O7 C13 1.279(2) . ?
O5 C9 1.249(2) . ?
O6 C9 1.256(2) . ?
O4 C5 1.370(2) . ?
O4 C4 1.403(2) . ?
O8 C13 1.239(2) . ?
N1 C5 1.314(3) . ?
N1 C6 1.347(3) . ?
N2 C15 1.119(6) . ?
C15 C16 1.445(8) . ?
C5 C10 1.391(3) . ?
C1 C2 1.503(2) . ?
C14 C2 1.392(2) . ?
C14 C12 1.390(2) . ?
C2 C3 1.393(3) . ?
C8 C9 1.507(2) . ?
C8 C10 1.377(3) . ?
C8 C7 1.388(3) . ?
C12 C13 1.504(2) . ?
C12 C11 1.392(3) . ?
C3 C4 1.380(3) . ?
C4 C11 1.374(3) . ?
C7 C6 1.373(3) . ?

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 Co2 O2 98.17(5) . . ?
O1 Co2 O9 93.21(5) . . ?
O1 Co2 O10 177.28(5) . . ?
O1 Co2 O7 78.33(5) . 2_565 ?
O1 Co2 O5 95.37(5) . 1_654 ?
O2 Co2 O9 96.43(6) . . ?
O2 Co2 O10 83.02(5) . . ?
O2 Co2 O7 90.18(5) . 2_565 ?
O2 Co2 O5 166.37(6) . 1_654 ?
O9 Co2 O7 169.96(5) . 2_565 ?
O10 Co2 O9 89.09(6) . . ?
O10 Co2 O7 99.25(5) . 2_565 ?
O5 Co2 O9 84.27(6) 1_654 . ?
O5 Co2 O10 83.39(6) 1_654 . ?
O5 Co2 O7 91.09(5) 1_654 2_565 ?
O1 Co1 O1 81.94(5) . 2_675 ?
O1 Co1 O6 174.57(5) . 2_576 ?
O1 Co1 O6 100.17(5) 2_675 2_576 ?
O1 Co1 N2 93.27(6) . . ?
O1 Co1 N2 173.16(6) 2_675 . ?
O1 Co1 O13 173.16(6) 2_675 . ?
O1 Co1 O13 93.27(6) . . ?
O3 Co1 O1 93.77(5) . 2_675 ?
O3 Co1 O1 102.47(5) . . ?
O3 Co1 O7 163.77(5) . 1_665 ?
O3 Co1 O6 82.45(5) . 2_576 ?
O3 Co1 N2 92.02(7) . . ?
O3 Co1 O13 92.02(7) . . ?
O7 Co1 O1 91.73(5) 1_665 . ?
O7 Co1 O1 80.34(5) 1_665 2_675 ?
O7 Co1 O6 83.73(5) 1_665 2_576 ?
O7 Co1 N2 95.00(7) 1_665 . ?
O7 Co1 O13 95.00(7) 1_665 . ?
N2 Co1 O6 84.19(7) . 2_576 ?
O13 Co1 O6 84.19(7) . 2_576 ?
Co2 O1 Co1 117.99(6) . . ?
Co2 O1 Co1 97.68(5) . 2_675 ?
Co1 O1 Co1 98.06(5) . 2_675 ?
C1 O2 Co2 134.74(12) . . ?
C1 O3 Co1 126.99(12) . . ?
Co1 O7 Co2 92.49(5) 1_445 2_565 ?
C13 O7 Co2 131.44(12) . 2_565 ?
C13 O7 Co1 131.38(12) . 1_445 ?
C9 O5 Co2 128.39(12) . 1_456 ?
C9 O6 Co1 125.61(12) . 2_576 ?
C5 O4 C4 118.33(14) . . ?
C5 N1 C6 116.49(17) . . ?
C15 N2 Co1 170.8(3) . . ?
N2 C15 C16 175.9(7) . . ?
O4 C5 C10 115.97(16) . . ?
N1 C5 O4 119.19(16) . . ?
N1 C5 C10 124.82(18) . . ?
O2 C1 O3 126.21(16) . . ?
O2 C1 C2 116.50(15) . . ?
O3 C1 C2 117.27(15) . . ?
C12 C14 C2 120.09(16) . . ?
C14 C2 C1 120.02(16) . . ?
C14 C2 C3 119.97(16) . . ?
C3 C2 C1 119.94(16) . . ?
C10 C8 C9 120.11(17) . . ?
C10 C8 C7 119.12(17) . . ?
C7 C8 C9 120.77(17) . . ?
C14 C12 C13 121.97(16) . . ?
C14 C12 C11 119.79(16) . . ?
C11 C12 C13 118.23(16) . . ?
O5 C9 O6 127.13(17) . . ?
O5 C9 C8 115.61(16) . . ?
O6 C9 C8 117.25(17) . . ?
C4 C3 C2 118.79(16) . . ?
C8 C10 C5 117.40(18) . . ?
C3 C4 O4 117.65(16) . . ?
C11 C4 O4 120.22(16) . . ?
C11 C4 C3 122.01(17) . . ?
O7 C13 C12 114.08(15) . . ?
O8 C13 O7 125.06(16) . . ?
O8 C13 C12 120.85(16) . . ?
C4 C11 C12 119.17(16) . . ?
C6 C7 C8 118.32(19) . . ?
N1 C6 C7 123.6(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co2 O2 C1 O3 -28.9(3) . . . . ?
Co2 O2 C1 C2 152.22(14) . . . . ?
Co2 O7 C13 O8 -121.76(19) 2_565 . . . ?
Co2 O7 C13 C12 59.7(2) 2_565 . . . ?
Co2 O5 C9 O6 22.0(3) 1_456 . . . ?
Co2 O5 C9 C8 -158.39(13) 1_456 . . . ?
Co1 O3 C1 O2 -15.4(3) . . . . ?
Co1 O3 C1 C2 163.47(12) . . . . ?
Co1 O7 C13 O8 27.0(3) 1_445 . . . ?
Co1 O7 C13 C12 -151.57(13) 1_445 . . . ?
Co1 O6 C9 O5 -1.5(3) 2_576 . . . ?
Co1 O6 C9 C8 178.84(12) 2_576 . . . ?
O2 C1 C2 C14 -23.0(3) . . . . ?
O2 C1 C2 C3 154.15(18) . . . . ?
O3 C1 C2 C14 158.06(17) . . . . ?
O3 C1 C2 C3 -24.8(3) . . . . ?
O4 C5 C10 C8 173.66(16) . . . . ?
O4 C4 C11 C12 -173.86(17) . . . . ?
N1 C5 C10 C8 -4.7(3) . . . . ?
C5 O4 C4 C3 111.42(19) . . . . ?
C5 O4 C4 C11 -72.3(2) . . . . ?
C5 N1 C6 C7 3.4(4) . . . . ?
C1 C2 C3 C4 -175.84(17) . . . . ?
C14 C2 C3 C4 1.3(3) . . . . ?
C14 C12 C13 O7 -137.75(18) . . . . ?
C14 C12 C13 O8 43.6(3) . . . . ?
C14 C12 C11 C4 1.7(3) . . . . ?
C2 C14 C12 C13 175.20(17) . . . . ?
C2 C14 C12 C11 -4.1(3) . . . . ?
C2 C3 C4 O4 172.46(16) . . . . ?
C2 C3 C4 C11 -3.7(3) . . . . ?
C8 C7 C6 N1 -4.4(4) . . . . ?
C12 C14 C2 C1 179.68(16) . . . . ?
C12 C14 C2 C3 2.6(3) . . . . ?
C9 C8 C10 C5 -176.99(17) . . . . ?
C9 C8 C7 C6 -178.8(2) . . . . ?
C3 C4 C11 C12 2.2(3) . . . . ?
C10 C8 C9 O5 -49.1(2) . . . . ?
C10 C8 C9 O6 130.6(2) . . . . ?
C10 C8 C7 C6 0.8(3) . . . . ?
C4 O4 C5 N1 -2.2(3) . . . . ?
C4 O4 C5 C10 179.41(17) . . . . ?
C13 C12 C11 C4 -177.58(17) . . . . ?
C11 C12 C13 O7 41.5(2) . . . . ?
C11 C12 C13 O8 -137.1(2) . . . . ?
C7 C8 C9 O5 130.6(2) . . . . ?
C7 C8 C9 O6 -49.7(3) . . . . ?
C7 C8 C10 C5 3.3(3) . . . . ?
C6 N1 C5 O4 -176.95(19) . . . . ?
C6 N1 C5 C10 1.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
