# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2017086'
loop_
_audit_author_name
_audit_author_address
'Huiyan Liu'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H14 Cd3 N2 O18'
_chemical_formula_weight         1075.67

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'
Cd Cd -0.8075 1.2024 '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                   9.9510(11)
_cell_length_b                   10.3190(12)
_cell_length_c                   12.6140(13)
_cell_angle_alpha                68.753(4)
_cell_angle_beta                 73.032(5)
_cell_angle_gamma                83.923(5)
_cell_volume                     1154.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3634
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.33

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.410
_exptl_absorpt_coefficient_mu    1.435
_shelx_estimated_absorpt_T_min   0.565
_shelx_estimated_absorpt_T_max   0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5646
_exptl_absorpt_correction_T_max  0.5908
_exptl_absorpt_process_details   sadabs?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5752
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.118
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_full        25.017
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             4004
_reflns_number_gt                3405
_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.
 
 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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.1124P)²+2.5900P] 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         4004
_refine_ls_number_parameters     259
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1888
_refine_ls_wR_factor_gt          0.1811
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_restrained_S_all      1.221
_refine_ls_shift/su_max          0.001
_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
Cd1 Cd 0.500000 0.000000 0.000000 0.0317(2) Uani 1 2 d S . P . .
Cd2 Cd 0.52561(5) 0.30213(5) -0.24528(4) 0.0326(2) Uani 1 1 d . . . . .
O2 O 0.7979(7) 0.3159(7) -0.2486(6) 0.0589(16) Uani 1 1 d . . . . .
O4 O 1.3238(6) 0.1577(8) -0.0301(7) 0.064(2) Uani 1 1 d . . . . .
C6 C 1.0910(7) 0.1843(7) -0.0471(7) 0.0325(15) Uani 1 1 d . . . . .
O3 O 1.2937(6) 0.2557(7) -0.2092(6) 0.0587(17) Uani 1 1 d . . . . .
C5 C 0.9993(7) 0.2238(7) -0.1185(7) 0.0327(15) Uani 1 1 d . . . . .
H5 H 1.034374 0.263656 -0.200104 0.039 Uiso 1 1 calc R U . . .
O8 O 0.5259(6) -0.0275(7) 0.8218(5) 0.0532(15) Uani 1 1 d . . . . .
O7 O 0.4991(7) -0.4771(6) 0.7648(6) 0.0571(16) Uani 1 1 d . . . . .
O6 O 0.5923(7) -0.4972(6) 0.5932(5) 0.0518(15) Uani 1 1 d . . . . .
O1 O 0.6283(5) 0.2029(6) -0.0936(5) 0.0414(12) Uani 1 1 d . . . . .
C15 C 0.6692(10) 0.0014(9) 0.5132(9) 0.061(3) Uani 1 1 d . . . . .
H15 H 0.695337 0.094605 0.481092 0.073 Uiso 1 1 calc R U . . .
C9 C 0.8051(7) 0.1450(7) 0.0544(7) 0.0359(17) Uani 1 1 d . . . . .
H9 H 0.709210 0.129307 0.088921 0.043 Uiso 1 1 calc R U . . .
C1 C 0.7561(8) 0.2433(7) -0.1430(6) 0.0346(16) Uani 1 1 d . . . . .
O5 O 0.9201(8) 0.0987(8) 0.3165(6) 0.074(2) Uani 1 1 d . U . . .
O9 O 0.6043(6) 0.1587(6) 0.6598(6) 0.0571(16) Uani 1 1 d . . . . .
C4 C 0.8556(7) 0.2036(7) -0.0678(7) 0.0321(15) Uani 1 1 d . . . . .
C14 C 0.6077(8) -0.0575(8) 0.6342(7) 0.0417(18) Uani 1 1 d . . . . .
C12 C 0.5958(9) -0.2725(8) 0.6058(7) 0.0407(18) Uani 1 1 d . . . . .
C13 C 0.5705(8) -0.1960(7) 0.6801(7) 0.0370(17) Uani 1 1 d . . . . .
H13 H 0.528522 -0.237879 0.760599 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5780(8) 0.0296(8) 0.7132(8) 0.0423(18) Uani 1 1 d . . . . .
C3 C 0.8521(9) 0.0612(10) 0.2596(7) 0.0551(19) Uani 1 1 d D U . . .
C8 C 0.8961(8) 0.1098(8) 0.1254(7) 0.0457(16) Uani 1 1 d D U . . .
C7 C 1.0397(8) 0.1299(8) 0.0738(7) 0.0403(18) Uani 1 1 d . . . . .
H7 H 1.101126 0.106431 0.121053 0.048 Uiso 1 1 calc R U . . .
C10 C 0.5590(8) -0.4244(8) 0.6574(7) 0.0389(17) Uani 1 1 d . . . . .
C17 C 0.6572(10) -0.2139(8) 0.4867(7) 0.052(2) Uani 1 1 d . . . . .
H17 H 0.674552 -0.267796 0.438952 0.062 Uiso 1 1 calc R U . . .
C2 C 1.2464(8) 0.2003(9) -0.0989(8) 0.0429(19) Uani 1 1 d . . . . .
N1 N 0.7472(9) -0.0227(8) 0.3089(7) 0.0603(18) Uani 1 1 d . U . . .
H1 H 0.708795 -0.047248 0.266210 0.072 Uiso 1 1 calc R U . . .
C16 C 0.6929(11) -0.0768(9) 0.4383(9) 0.060(2) Uani 1 1 d . U . . .


_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
Cd1 O4 2.281(6) 2_755 ?
Cd1 O4 2.281(6) 1_455 ?
Cd1 O1 2.303(5) . ?
Cd1 O1 2.303(5) 2_655 ?
Cd1 O8 2.304(6) 2_656 ?
Cd1 O8 2.304(6) 1_554 ?
Cd1 Cd2 3.4748(6) . ?
Cd1 Cd2 3.4748(6) 2_655 ?
Cd2 O9 2.174(6) 1_554 ?
Cd2 O3 2.285(6) 1_455 ?
Cd2 O1 2.292(5) . ?
Cd2 O6 2.307(6) 1_564 ?
Cd2 O7 2.311(6) 1_564 ?
Cd2 C10 2.651(8) 1_564 ?
O2 C1 1.236(9) . ?
O4 C2 1.257(11) . ?
C6 C7 1.374(11) . ?
C6 C5 1.394(10) . ?
C6 C2 1.494(10) . ?
O3 C2 1.257(11) . ?
C5 C4 1.390(10) . ?
C5 H5 0.9300 . ?
O8 C11 1.248(10) . ?
O7 C10 1.245(10) . ?
O6 C10 1.249(9) . ?
O1 C1 1.281(9) . ?
C15 C14 1.391(12) . ?
C15 C16 1.408(14) . ?
C15 H15 0.9300 . ?
C9 C8 1.387(11) . ?
C9 C4 1.389(11) . ?
C9 H9 0.9300 . ?
C1 C4 1.493(10) . ?
O5 C3 1.290(11) . ?
O9 C11 1.272(10) . ?
C14 C13 1.379(10) . ?
C14 C11 1.519(11) . ?
C12 C17 1.371(11) . ?
C12 C13 1.386(11) . ?
C12 C10 1.503(11) . ?
C13 H13 0.9300 . ?
C3 N1 1.283(12) . ?
C3 C8 1.519(8) . ?
C8 C7 1.389(11) . ?
C7 H7 0.9300 . ?
C17 C16 1.362(13) . ?
C17 H17 0.9300 . ?
N1 C16 1.469(12) . ?
N1 H1 0.8600 . ?

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
O4 Cd1 O4 180.0(6) 2_755 1_455 ?
O4 Cd1 O1 100.1(2) 2_755 . ?
O4 Cd1 O1 79.9(2) 1_455 . ?
O4 Cd1 O1 79.9(2) 2_755 2_655 ?
O4 Cd1 O1 100.1(2) 1_455 2_655 ?
O1 Cd1 O1 180.0 . 2_655 ?
O4 Cd1 O8 91.4(2) 2_755 2_656 ?
O4 Cd1 O8 88.6(2) 1_455 2_656 ?
O1 Cd1 O8 88.9(2) . 2_656 ?
O1 Cd1 O8 91.1(2) 2_655 2_656 ?
O4 Cd1 O8 88.6(2) 2_755 1_554 ?
O4 Cd1 O8 91.4(2) 1_455 1_554 ?
O1 Cd1 O8 91.1(2) . 1_554 ?
O1 Cd1 O8 88.9(2) 2_655 1_554 ?
O8 Cd1 O8 180.0(3) 2_656 1_554 ?
O4 Cd1 Cd2 125.2(2) 2_755 . ?
O4 Cd1 Cd2 54.8(2) 1_455 . ?
O1 Cd1 Cd2 40.74(13) . . ?
O1 Cd1 Cd2 139.26(13) 2_655 . ?
O8 Cd1 Cd2 116.66(16) 2_656 . ?
O8 Cd1 Cd2 63.34(16) 1_554 . ?
O4 Cd1 Cd2 54.8(2) 2_755 2_655 ?
O4 Cd1 Cd2 125.2(2) 1_455 2_655 ?
O1 Cd1 Cd2 139.26(13) . 2_655 ?
O1 Cd1 Cd2 40.74(13) 2_655 2_655 ?
O8 Cd1 Cd2 63.34(16) 2_656 2_655 ?
O8 Cd1 Cd2 116.66(16) 1_554 2_655 ?
Cd2 Cd1 Cd2 180.0 . 2_655 ?
O9 Cd2 O3 95.2(2) 1_554 1_455 ?
O9 Cd2 O1 98.3(2) 1_554 . ?
O3 Cd2 O1 117.9(2) 1_455 . ?
O9 Cd2 O6 96.2(2) 1_554 1_564 ?
O3 Cd2 O6 110.4(2) 1_455 1_564 ?
O1 Cd2 O6 127.7(2) . 1_564 ?
O9 Cd2 O7 152.0(2) 1_554 1_564 ?
O3 Cd2 O7 98.0(2) 1_455 1_564 ?
O1 Cd2 O7 97.2(2) . 1_564 ?
O6 Cd2 O7 56.0(2) 1_564 1_564 ?
O9 Cd2 C10 124.0(2) 1_554 1_564 ?
O3 Cd2 C10 107.6(2) 1_455 1_564 ?
O1 Cd2 C10 113.3(2) . 1_564 ?
O6 Cd2 C10 28.1(2) 1_564 1_564 ?
O7 Cd2 C10 28.0(2) 1_564 1_564 ?
O9 Cd2 Cd1 82.53(18) 1_554 . ?
O3 Cd2 Cd1 82.06(18) 1_455 . ?
O1 Cd2 Cd1 40.97(13) . . ?
O6 Cd2 Cd1 167.57(16) 1_564 . ?
O7 Cd2 Cd1 123.68(16) 1_564 . ?
C10 Cd2 Cd1 149.33(17) 1_564 . ?
C2 O4 Cd1 138.2(5) . 1_655 ?
C7 C6 C5 120.3(6) . . ?
C7 C6 C2 118.2(7) . . ?
C5 C6 C2 121.5(7) . . ?
C2 O3 Cd2 106.6(5) . 1_655 ?
C4 C5 C6 120.1(7) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C11 O8 Cd1 141.9(5) . 1_556 ?
C10 O7 Cd2 91.4(5) . 1_546 ?
C10 O6 Cd2 91.5(5) . 1_546 ?
C1 O1 Cd2 102.4(5) . . ?
C1 O1 Cd1 139.7(5) . . ?
Cd2 O1 Cd1 98.28(19) . . ?
C14 C15 C16 121.5(8) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C8 C9 C4 120.7(6) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
O2 C1 O1 122.5(7) . . ?
O2 C1 C4 119.6(7) . . ?
O1 C1 C4 117.8(6) . . ?
C11 O9 Cd2 119.3(5) . 1_556 ?
C9 C4 C5 119.1(7) . . ?
C9 C4 C1 120.1(6) . . ?
C5 C4 C1 120.8(7) . . ?
C13 C14 C15 118.3(7) . . ?
C13 C14 C11 120.8(7) . . ?
C15 C14 C11 120.8(7) . . ?
C17 C12 C13 121.6(7) . . ?
C17 C12 C10 119.1(7) . . ?
C13 C12 C10 119.3(7) . . ?
C14 C13 C12 119.8(7) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
O8 C11 O9 125.5(7) . . ?
O8 C11 C14 119.1(7) . . ?
O9 C11 C14 115.4(7) . . ?
N1 C3 O5 124.3(8) . . ?
N1 C3 C8 114.3(8) . . ?
O5 C3 C8 121.3(8) . . ?
C9 C8 C7 119.7(7) . . ?
C9 C8 C3 125.3(7) . . ?
C7 C8 C3 114.8(7) . . ?
C6 C7 C8 120.0(7) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
O7 C10 O6 120.8(7) . . ?
O7 C10 C12 119.3(7) . . ?
O6 C10 C12 119.9(7) . . ?
O7 C10 Cd2 60.6(4) . 1_546 ?
O6 C10 Cd2 60.5(4) . 1_546 ?
C12 C10 Cd2 172.6(5) . 1_546 ?
C16 C17 C12 120.1(8) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
O4 C2 O3 123.1(7) . . ?
O4 C2 C6 118.4(8) . . ?
O3 C2 C6 118.5(7) . . ?
C3 N1 C16 119.9(8) . . ?
C3 N1 H1 120.0 . . ?
C16 N1 H1 120.0 . . ?
C17 C16 C15 118.7(9) . . ?
C17 C16 N1 115.3(8) . . ?
C15 C16 N1 125.9(8) . . ?

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
C7 C6 C5 C4 -2.3(10) . . . . ?
C2 C6 C5 C4 178.0(6) . . . . ?
Cd2 O1 C1 O2 -1.2(9) . . . . ?
Cd1 O1 C1 O2 118.0(8) . . . . ?
Cd2 O1 C1 C4 176.9(5) . . . . ?
Cd1 O1 C1 C4 -63.9(10) . . . . ?
C8 C9 C4 C5 1.4(11) . . . . ?
C8 C9 C4 C1 -179.0(7) . . . . ?
C6 C5 C4 C9 0.6(10) . . . . ?
C6 C5 C4 C1 -179.0(6) . . . . ?
O2 C1 C4 C9 167.9(7) . . . . ?
O1 C1 C4 C9 -10.3(10) . . . . ?
O2 C1 C4 C5 -12.5(11) . . . . ?
O1 C1 C4 C5 169.3(6) . . . . ?
C16 C15 C14 C13 0.3(14) . . . . ?
C16 C15 C14 C11 -177.7(9) . . . . ?
C15 C14 C13 C12 0.5(12) . . . . ?
C11 C14 C13 C12 178.5(7) . . . . ?
C17 C12 C13 C14 -0.1(12) . . . . ?
C10 C12 C13 C14 178.0(7) . . . . ?
Cd1 O8 C11 O9 -23.9(15) 1_556 . . . ?
Cd1 O8 C11 C14 159.1(7) 1_556 . . . ?
Cd2 O9 C11 O8 -10.3(12) 1_556 . . . ?
Cd2 O9 C11 C14 166.8(5) 1_556 . . . ?
C13 C14 C11 O8 3.8(12) . . . . ?
C15 C14 C11 O8 -178.2(9) . . . . ?
C13 C14 C11 O9 -173.5(7) . . . . ?
C15 C14 C11 O9 4.5(12) . . . . ?
C4 C9 C8 C7 -1.7(12) . . . . ?
C4 C9 C8 C3 172.5(8) . . . . ?
N1 C3 C8 C9 40.3(13) . . . . ?
O5 C3 C8 C9 -142.3(9) . . . . ?
N1 C3 C8 C7 -145.3(9) . . . . ?
O5 C3 C8 C7 32.1(12) . . . . ?
C5 C6 C7 C8 2.0(11) . . . . ?
C2 C6 C7 C8 -178.3(7) . . . . ?
C9 C8 C7 C6 -0.1(12) . . . . ?
C3 C8 C7 C6 -174.8(7) . . . . ?
Cd2 O7 C10 O6 6.3(8) 1_546 . . . ?
Cd2 O7 C10 C12 -171.6(6) 1_546 . . . ?
Cd2 O6 C10 O7 -6.3(8) 1_546 . . . ?
Cd2 O6 C10 C12 171.5(6) 1_546 . . . ?
C17 C12 C10 O7 -177.7(8) . . . . ?
C13 C12 C10 O7 4.1(11) . . . . ?
C17 C12 C10 O6 4.4(12) . . . . ?
C13 C12 C10 O6 -173.8(7) . . . . ?
C13 C12 C17 C16 -1.1(14) . . . . ?
C10 C12 C17 C16 -179.3(8) . . . . ?
Cd1 O4 C2 O3 -60.1(13) 1_655 . . . ?
Cd1 O4 C2 C6 119.9(8) 1_655 . . . ?
Cd2 O3 C2 O4 -12.1(10) 1_655 . . . ?
Cd2 O3 C2 C6 167.9(5) 1_655 . . . ?
C7 C6 C2 O4 3.1(11) . . . . ?
C5 C6 C2 O4 -177.2(7) . . . . ?
C7 C6 C2 O3 -176.9(7) . . . . ?
C5 C6 C2 O3 2.8(11) . . . . ?
O5 C3 N1 C16 3.2(15) . . . . ?
C8 C3 N1 C16 -179.4(7) . . . . ?
C12 C17 C16 C15 1.9(15) . . . . ?
C12 C17 C16 N1 -175.2(8) . . . . ?
C14 C15 C16 C17 -1.5(16) . . . . ?
C14 C15 C16 N1 175.2(9) . . . . ?
C3 N1 C16 C17 -138.8(10) . . . . ?
C3 N1 C16 C15 44.4(15) . . . . ?

_refine_diff_density_max         1.591
_refine_diff_density_min         -2.125
_refine_diff_density_rms         0.211




