# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1814111'
_audit_update_record             
;
2017-12-31 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_audit_creation_date             2017-05-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H16 Co3 N2 O16, H2 O'
_chemical_formula_sum            'C28 H18 Co3 N2 O17'
_chemical_formula_weight         831.23
_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                   7.838(2)
_cell_length_b                   10.632(3)
_cell_length_c                   10.783(3)
_cell_angle_alpha                114.411(4)
_cell_angle_beta                 94.739(5)
_cell_angle_gamma                104.111(5)
_cell_volume                     776.3(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2111
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.991
_cell_measurement_theta_min      2.275
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.690
_exptl_absorpt_coefficient_mu    1.669
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0743 before and 0.0376 after correction. The Ratio of minimum to maximum transmission is 0.7956. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             417
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4053
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.677
_diffrn_reflns_theta_min         2.120
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2501
_reflns_number_total             2868
_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 V8.18C (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.18C (?, 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    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.916
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.315
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2868
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1784P)²+2.1010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2501
_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(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O9(0.5) H9A(0.5) H9B(0.5)
4.a Riding coordinates:
 O9(H9A,H9B)
4.b Rotating group:
 O8(H8A,H8B)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C9(H9), C7(H7), C5(H5), C4(H4)
;
_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
Co1 Co 0.0000 0.5000 0.5000 0.0125(4) Uani 1 2 d S T P . .
Co2 Co 0.54686(9) 0.29901(8) 1.24929(7) 0.0147(3) Uani 1 1 d . . . . .
N1 N 0.2952(6) 0.2317(5) 1.1243(5) 0.0149(10) Uani 1 1 d . . . . .
O5 O 0.0624(6) 0.0104(4) 0.7643(4) 0.0209(9) Uani 1 1 d . . . . .
C12 C -0.0142(7) 0.2181(6) 1.1069(6) 0.0143(11) Uani 1 1 d . . . . .
C10 C 0.0959(8) 0.1056(6) 0.9052(6) 0.0140(11) Uani 1 1 d . . . . .
C6 C 0.1553(8) 0.0580(6) 0.6799(5) 0.0148(11) Uani 1 1 d . . . . .
C11 C -0.0482(8) 0.1374(6) 0.9631(6) 0.0171(12) Uani 1 1 d . . . . .
H11 H -0.1649 0.1056 0.9073 0.020 Uiso 1 1 calc R . . . .
C13 C 0.1575(8) 0.2620(6) 1.1847(6) 0.0166(12) Uani 1 1 d . . . . .
H13 H 0.1785 0.3147 1.2831 0.020 Uiso 1 1 calc R . . . .
C9 C 0.2648(8) 0.1556(6) 0.9867(6) 0.0152(11) Uani 1 1 d . . . . .
H9 H 0.3624 0.1353 0.9438 0.018 Uiso 1 1 calc R . . . .
C7 C 0.1896(8) 0.1995(6) 0.6973(6) 0.0163(12) Uani 1 1 d . . . . .
H7 H 0.1591 0.2698 0.7734 0.020 Uiso 1 1 calc R . . . .
C5 C 0.1990(8) -0.0473(6) 0.5693(6) 0.0172(12) Uani 1 1 d . . . . .
H5 H 0.1733 -0.1439 0.5579 0.021 Uiso 1 1 calc R . . . .
C4 C 0.2799(8) -0.0077(6) 0.4774(6) 0.0179(12) Uani 1 1 d . . . . .
H4 H 0.3117 -0.0779 0.4021 0.021 Uiso 1 1 calc R . . . .
C3 C 0.3165(7) 0.1331(6) 0.4919(6) 0.0142(11) Uani 1 1 d . . . . .
C2 C 0.2699(7) 0.2365(6) 0.6010(6) 0.0146(11) Uani 1 1 d . . . . .
C1 C 0.2797(8) 0.3867(6) 0.6148(6) 0.0163(12) Uani 1 1 d . . . . .
C14 C -0.1655(7) 0.2513(6) 1.1767(6) 0.0162(11) Uani 1 1 d . . . . .
O1 O 0.3896(6) 0.4928(4) 0.7161(5) 0.0248(10) Uani 1 1 d . . . . .
O2 O 0.1710(6) 0.3901(5) 0.5268(4) 0.0231(10) Uani 1 1 d . . . . .
C8 C 0.4113(8) 0.1705(7) 0.3908(6) 0.0187(12) Uani 1 1 d . . . . .
O4 O 0.4173(6) 0.0766(5) 0.2765(5) 0.0273(10) Uani 1 1 d . . . . .
O7 O -0.1423(5) 0.3232(5) 1.3064(4) 0.0188(9) Uani 1 1 d . . . . .
O6 O -0.3201(6) 0.2058(5) 1.1009(4) 0.0261(10) Uani 1 1 d . . . . .
O3 O 0.4879(6) 0.3065(5) 0.4289(4) 0.0232(10) Uani 1 1 d . . . . .
O8 O 0.1796(6) 0.5904(5) 0.4052(5) 0.0299(11) Uani 1 1 d . . . . .
H8A H 0.1580 0.5342 0.3163 0.045 Uiso 1 1 d GR . . . .
H8B H 0.2895 0.6024 0.4403 0.045 Uiso 1 1 d GR . . . .
O9 O 0.107(4) 0.574(3) 0.135(2) 0.133(9) Uani 0.5 1 d . U . . .
H9A H 0.0627 0.4861 0.0901 0.200 Uiso 0.5 1 d R . . . .
H9B H 0.0735 0.6181 0.0938 0.200 Uiso 0.5 1 d R . . . .


_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
Co1 O2 2.055(4) 2_566 ?
Co1 O2 2.055(4) . ?
Co1 O7 2.118(4) 2_567 ?
Co1 O7 2.118(4) 1_554 ?
Co1 O8 2.084(5) . ?
Co1 O8 2.084(5) 2_566 ?
Co2 N1 2.073(5) . ?
Co2 O1 2.008(4) 2_667 ?
Co2 O7 2.387(4) 1_655 ?
Co2 O6 2.025(4) 1_655 ?
Co2 O3 2.002(4) 1_556 ?
N1 C13 1.343(7) . ?
N1 C9 1.330(7) . ?
O5 C10 1.391(7) . ?
O5 C6 1.387(7) . ?
C12 C11 1.390(8) . ?
C12 C13 1.385(8) . ?
C12 C14 1.493(7) . ?
C10 C11 1.381(8) . ?
C10 C9 1.374(8) . ?
C6 C7 1.390(8) . ?
C6 C5 1.393(8) . ?
C11 H11 0.9500 . ?
C13 H13 0.9500 . ?
C9 H9 0.9500 . ?
C7 H7 0.9500 . ?
C7 C2 1.398(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.372(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.391(8) . ?
C3 C2 1.388(8) . ?
C3 C8 1.499(8) . ?
C2 C1 1.522(7) . ?
C1 O1 1.249(7) . ?
C1 O2 1.240(7) . ?
C14 O7 1.257(7) . ?
C14 O6 1.263(7) . ?
O1 Co2 2.009(4) 2_667 ?
C8 O4 1.238(8) . ?
C8 O3 1.290(8) . ?
O7 Co1 2.118(4) 1_556 ?
O7 Co2 2.387(4) 1_455 ?
O6 Co2 2.025(4) 1_455 ?
O3 Co2 2.002(4) 1_554 ?
O8 H8A 0.8686 . ?
O8 H8B 0.8692 . ?
O9 H9A 0.8133 . ?
O9 H9B 0.8394 . ?

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 Co1 O2 180.00(17) 2_566 . ?
O2 Co1 O7 88.28(17) . 2_567 ?
O2 Co1 O7 88.28(17) 2_566 1_554 ?
O2 Co1 O7 91.72(17) . 1_554 ?
O2 Co1 O7 91.72(17) 2_566 2_567 ?
O2 Co1 O8 90.35(18) 2_566 . ?
O2 Co1 O8 90.35(18) . 2_566 ?
O2 Co1 O8 89.65(18) . . ?
O2 Co1 O8 89.65(18) 2_566 2_566 ?
O7 Co1 O7 180.0 1_554 2_567 ?
O8 Co1 O7 91.97(18) 2_566 2_567 ?
O8 Co1 O7 88.03(18) 2_566 1_554 ?
O8 Co1 O7 88.03(18) . 2_567 ?
O8 Co1 O7 91.97(18) . 1_554 ?
O8 Co1 O8 180.0 . 2_566 ?
N1 Co2 O7 157.64(17) . 1_655 ?
O1 Co2 N1 96.31(18) 2_667 . ?
O1 Co2 O7 90.44(17) 2_667 1_655 ?
O1 Co2 O6 105.1(2) 2_667 1_655 ?
O6 Co2 N1 98.99(18) 1_655 . ?
O6 Co2 O7 58.65(15) 1_655 1_655 ?
O3 Co2 N1 102.76(19) 1_556 . ?
O3 Co2 O1 103.54(18) 1_556 2_667 ?
O3 Co2 O7 96.29(16) 1_556 1_655 ?
O3 Co2 O6 141.54(19) 1_556 1_655 ?
C13 N1 Co2 118.9(4) . . ?
C9 N1 Co2 122.0(4) . . ?
C9 N1 C13 119.1(5) . . ?
C6 O5 C10 117.8(4) . . ?
C11 C12 C14 119.5(5) . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 C14 120.5(5) . . ?
C11 C10 O5 118.1(5) . . ?
C9 C10 O5 120.6(5) . . ?
C9 C10 C11 121.0(5) . . ?
O5 C6 C7 122.0(5) . . ?
O5 C6 C5 116.1(5) . . ?
C7 C6 C5 121.7(5) . . ?
C12 C11 H11 121.6 . . ?
C10 C11 C12 116.8(5) . . ?
C10 C11 H11 121.6 . . ?
N1 C13 C12 121.6(5) . . ?
N1 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
N1 C9 C10 121.6(5) . . ?
N1 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C2 118.9(5) . . ?
C2 C7 H7 120.6 . . ?
C6 C5 H5 120.9 . . ?
C4 C5 C6 118.3(5) . . ?
C4 C5 H5 120.9 . . ?
C5 C4 H4 119.2 . . ?
C5 C4 C3 121.5(5) . . ?
C3 C4 H4 119.2 . . ?
C4 C3 C8 118.8(5) . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 C8 121.4(5) . . ?
C7 C2 C1 115.9(5) . . ?
C3 C2 C7 119.8(5) . . ?
C3 C2 C1 123.9(5) . . ?
O1 C1 C2 117.1(5) . . ?
O2 C1 C2 115.9(5) . . ?
O2 C1 O1 127.0(5) . . ?
O7 C14 C12 122.1(5) . . ?
O7 C14 O6 120.1(5) . . ?
O6 C14 C12 117.8(5) . . ?
C1 O1 Co2 126.4(4) . 2_667 ?
C1 O2 Co1 143.6(4) . . ?
O4 C8 C3 122.2(6) . . ?
O4 C8 O3 121.2(5) . . ?
O3 C8 C3 116.6(5) . . ?
Co1 O7 Co2 114.83(17) 1_556 1_455 ?
C14 O7 Co1 152.5(4) . 1_556 ?
C14 O7 Co2 82.3(3) . 1_455 ?
C14 O6 Co2 98.7(3) . 1_455 ?
C8 O3 Co2 100.4(4) . 1_554 ?
Co1 O8 H8A 110.7 . . ?
Co1 O8 H8B 110.5 . . ?
H8A O8 H8B 108.3 . . ?
H9A O9 H9B 111.7 . . ?

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 N1 C13 C12 -179.1(4) . . . . ?
Co2 N1 C9 C10 176.9(4) . . . . ?
O5 C10 C11 C12 172.2(5) . . . . ?
O5 C10 C9 N1 -171.4(5) . . . . ?
O5 C6 C7 C2 -174.4(5) . . . . ?
O5 C6 C5 C4 175.6(5) . . . . ?
C12 C14 O7 Co1 44.4(11) . . . 1_556 ?
C12 C14 O7 Co2 175.6(5) . . . 1_455 ?
C12 C14 O6 Co2 -174.9(4) . . . 1_455 ?
C10 O5 C6 C7 -38.6(8) . . . . ?
C10 O5 C6 C5 146.6(5) . . . . ?
C6 O5 C10 C11 124.4(6) . . . . ?
C6 O5 C10 C9 -61.6(7) . . . . ?
C6 C7 C2 C3 -1.1(8) . . . . ?
C6 C7 C2 C1 171.8(5) . . . . ?
C6 C5 C4 C3 -0.7(9) . . . . ?
C11 C12 C13 N1 1.8(9) . . . . ?
C11 C12 C14 O7 179.6(5) . . . . ?
C11 C12 C14 O6 -1.1(8) . . . . ?
C11 C10 C9 N1 2.4(8) . . . . ?
C13 N1 C9 C10 -0.9(8) . . . . ?
C13 C12 C11 C10 -0.3(8) . . . . ?
C13 C12 C14 O7 2.3(9) . . . . ?
C13 C12 C14 O6 -178.4(5) . . . . ?
C9 N1 C13 C12 -1.2(8) . . . . ?
C9 C10 C11 C12 -1.7(8) . . . . ?
C7 C6 C5 C4 0.8(9) . . . . ?
C7 C2 C1 O1 72.2(7) . . . . ?
C7 C2 C1 O2 -104.7(6) . . . . ?
C5 C6 C7 C2 0.1(9) . . . . ?
C5 C4 C3 C2 -0.4(9) . . . . ?
C5 C4 C3 C8 177.8(5) . . . . ?
C4 C3 C2 C7 1.3(8) . . . . ?
C4 C3 C2 C1 -171.1(5) . . . . ?
C4 C3 C8 O4 19.0(8) . . . . ?
C4 C3 C8 O3 -160.7(5) . . . . ?
C3 C2 C1 O1 -115.2(6) . . . . ?
C3 C2 C1 O2 67.9(7) . . . . ?
C3 C8 O3 Co2 -169.2(4) . . . 1_554 ?
C2 C3 C8 O4 -162.9(6) . . . . ?
C2 C3 C8 O3 17.4(8) . . . . ?
C2 C1 O1 Co2 172.7(4) . . . 2_667 ?
C2 C1 O2 Co1 138.8(6) . . . . ?
C14 C12 C11 C10 -177.6(5) . . . . ?
C14 C12 C13 N1 179.1(5) . . . . ?
O1 C1 O2 Co1 -37.7(11) . . . . ?
O2 C1 O1 Co2 -10.8(9) . . . 2_667 ?
C8 C3 C2 C7 -176.8(5) . . . . ?
C8 C3 C2 C1 10.8(8) . . . . ?
O4 C8 O3 Co2 11.1(6) . . . 1_554 ?
O7 C14 O6 Co2 4.4(6) . . . 1_455 ?
O6 C14 O7 Co1 -134.9(7) . . . 1_556 ?
O6 C14 O7 Co2 -3.7(5) . . . 1_455 ?

_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_w
_database_code_depnum_ccdc_archive 'CCDC 1814114'
_audit_update_record             
;
2017-12-31 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_audit_creation_date             2017-05-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H15 Cd N3 O7'
_chemical_formula_sum            'C24 H15 Cd N3 O7'
_chemical_formula_weight         569.80
_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'
Cd Cd -0.8080 1.2020 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.331(5)
_cell_length_b                   7.9294(19)
_cell_length_c                   26.114(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4417.0(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1475
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.23
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_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  0.1338
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20840
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.560
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2219
_reflns_number_total             3887
_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         0.561
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      0.985
_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)+(0.0376P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.1060
_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) groups
2.a Riding coordinates:
 O4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C10(H10), C13(H13), C14(H14), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_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
Cd1 Cd 0.11339(2) 0.45085(5) 0.60160(2) 0.03329(15) Uani 1 1 d . . . . .
O1 O 0.1960(2) 0.4240(7) 0.54861(18) 0.0633(15) Uani 1 1 d . . . . .
O2 O 0.1238(2) 0.4218(8) 0.49115(19) 0.0827(19) Uani 1 1 d . . . . .
O3 O 0.1678(3) 0.4928(8) 0.3332(2) 0.091(2) Uani 1 1 d . . . . .
O4 O 0.1113(3) 0.4567(8) 0.4000(2) 0.0942(19) Uani 1 1 d . . . . .
H4 H 0.1156 0.4458 0.4311 0.141 Uiso 1 1 d R . . . .
O5 O 0.3994(2) 0.3508(6) 0.47561(16) 0.0462(12) Uani 1 1 d . . . . .
O6 O 0.5289(2) 0.8695(5) 0.42459(17) 0.0467(12) Uani 1 1 d . . . . .
O7 O 0.6145(2) 0.7563(5) 0.39332(17) 0.0539(13) Uani 1 1 d . . . . .
N1 N 0.5527(3) 0.2742(7) 0.42219(19) 0.0369(13) Uani 1 1 d . . . . .
N2 N 0.0599(3) 0.4161(7) 0.68202(19) 0.0460(15) Uani 1 1 d . . . . .
N3 N 0.1827(3) 0.3644(7) 0.6662(2) 0.0455(15) Uani 1 1 d . . . . .
C1 C 0.1803(3) 0.4231(9) 0.5038(3) 0.0464(18) Uani 1 1 d . . . . .
C2 C 0.2311(3) 0.4181(7) 0.4631(2) 0.0338(16) Uani 1 1 d . . . . .
C3 C 0.2239(3) 0.4409(8) 0.4093(2) 0.0413(17) Uani 1 1 d . . . . .
C4 C 0.1651(3) 0.4657(10) 0.3783(3) 0.0544(19) Uani 1 1 d . . . . .
C5 C 0.2783(3) 0.4378(9) 0.3800(2) 0.053(2) Uani 1 1 d . . . . .
H5 H 0.2747 0.4545 0.3449 0.064 Uiso 1 1 calc R . . . .
C6 C 0.3378(3) 0.4111(8) 0.4000(3) 0.0498(18) Uani 1 1 d . . . . .
H6 H 0.3729 0.4081 0.3789 0.060 Uiso 1 1 calc R . . . .
C7 C 0.3431(3) 0.3894(7) 0.4512(3) 0.0367(16) Uani 1 1 d . . . . .
C8 C 0.4552(3) 0.3861(9) 0.4505(2) 0.0372(17) Uani 1 1 d . . . . .
C9 C 0.4952(3) 0.2530(8) 0.4421(2) 0.0392(17) Uani 1 1 d . . . . .
H9 H 0.4820 0.1447 0.4505 0.047 Uiso 1 1 calc R . . . .
C10 C 0.5716(3) 0.4309(8) 0.4121(2) 0.0323(15) Uani 1 1 d . . . . .
H10 H 0.6117 0.4466 0.3988 0.039 Uiso 1 1 calc R . . . .
C11 C 0.5342(3) 0.5725(8) 0.4204(2) 0.0344(16) Uani 1 1 d . . . . .
C12 C 0.5598(3) 0.7464(9) 0.4121(2) 0.0366(16) Uani 1 1 d . . . . .
C13 C 0.4747(3) 0.5482(9) 0.4395(2) 0.0406(16) Uani 1 1 d . . . . .
H13 H 0.4481 0.6394 0.4450 0.049 Uiso 1 1 calc R . . . .
C14 C 0.2910(3) 0.3919(8) 0.4825(2) 0.0390(17) Uani 1 1 d . . . . .
H14 H 0.2961 0.3756 0.5175 0.047 Uiso 1 1 calc R . . . .
C15 C 0.0938(3) 0.3684(9) 0.7231(3) 0.0452(18) Uani 1 1 d . . . . .
C16 C 0.1622(3) 0.3468(8) 0.7151(3) 0.0442(18) Uani 1 1 d . . . . .
C17 C 0.2432(4) 0.3464(10) 0.6569(3) 0.061(2) Uani 1 1 d . . . . .
H17 H 0.2573 0.3587 0.6234 0.073 Uiso 1 1 calc R . . . .
C18 C 0.2872(4) 0.3097(10) 0.6952(3) 0.065(2) Uani 1 1 d . . . . .
H18 H 0.3294 0.2967 0.6874 0.079 Uiso 1 1 calc R . . . .
C19 C 0.2663(3) 0.2940(10) 0.7436(3) 0.067(2) Uani 1 1 d . . . . .
H19 H 0.2944 0.2720 0.7699 0.080 Uiso 1 1 calc R . . . .
C20 C 0.2040(4) 0.3102(10) 0.7540(3) 0.063(2) Uani 1 1 d . . . . .
H20 H 0.1896 0.2966 0.7873 0.076 Uiso 1 1 calc R . . . .
C21 C 0.0651(5) 0.3367(11) 0.7697(3) 0.076(3) Uani 1 1 d . . . . .
H21 H 0.0886 0.3021 0.7978 0.091 Uiso 1 1 calc R . . . .
C22 C 0.0017(4) 0.3569(12) 0.7738(3) 0.086(3) Uani 1 1 d . . . . .
H22 H -0.0179 0.3381 0.8051 0.103 Uiso 1 1 calc R . . . .
C23 C -0.0330(4) 0.4041(10) 0.7327(3) 0.071(3) Uani 1 1 d . . . . .
H23 H -0.0762 0.4177 0.7353 0.085 Uiso 1 1 calc R . . . .
C24 C -0.0020(3) 0.4312(10) 0.6870(3) 0.058(2) Uani 1 1 d . . . . .
H24 H -0.0254 0.4613 0.6583 0.069 Uiso 1 1 calc R . . . .


_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 O1 2.250(4) . ?
Cd1 O6 2.397(4) 4_466 ?
Cd1 O7 2.326(4) 4_466 ?
Cd1 N1 2.290(5) 4_456 ?
Cd1 N2 2.406(5) . ?
Cd1 N3 2.346(5) . ?
Cd1 C12 2.683(7) 4_466 ?
O1 C1 1.216(7) . ?
O2 C1 1.250(8) . ?
O3 C4 1.197(7) . ?
O4 H4 0.8219 . ?
O4 C4 1.282(8) . ?
O5 C7 1.393(7) . ?
O5 C8 1.387(7) . ?
O6 Cd1 2.397(4) 4_566 ?
O6 C12 1.222(7) . ?
O7 Cd1 2.326(4) 4_566 ?
O7 C12 1.267(7) . ?
N1 Cd1 2.291(5) 4_556 ?
N1 C9 1.344(8) . ?
N1 C10 1.333(7) . ?
N2 C15 1.348(8) . ?
N2 C24 1.332(8) . ?
N3 C16 1.356(8) . ?
N3 C17 1.320(8) . ?
C1 C2 1.518(9) . ?
C2 C3 1.425(8) . ?
C2 C14 1.389(8) . ?
C3 C4 1.507(9) . ?
C3 C5 1.391(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.352(8) . ?
C7 C14 1.380(8) . ?
C8 C9 1.374(8) . ?
C8 C13 1.381(9) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.394(8) . ?
C11 C12 1.499(8) . ?
C11 C13 1.378(9) . ?
C12 Cd1 2.682(7) 4_566 ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.485(9) . ?
C15 C21 1.385(9) . ?
C16 C20 1.383(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.401(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.345(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.362(10) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.366(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.354(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(9) . ?
C24 H24 0.9300 . ?

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 Cd1 O6 118.00(17) . 4_466 ?
O1 Cd1 O7 96.99(19) . 4_466 ?
O1 Cd1 N1 101.65(19) . 4_456 ?
O1 Cd1 N2 153.81(19) . . ?
O1 Cd1 N3 85.5(2) . . ?
O1 Cd1 C12 109.67(19) . 4_466 ?
O6 Cd1 N2 87.72(17) 4_466 . ?
O6 Cd1 C12 27.11(17) 4_466 4_466 ?
O7 Cd1 O6 55.29(16) 4_466 4_466 ?
O7 Cd1 N2 93.97(17) 4_466 . ?
O7 Cd1 N3 104.15(18) 4_466 . ?
O7 Cd1 C12 28.18(17) 4_466 4_466 ?
N1 Cd1 O6 87.75(18) 4_456 4_466 ?
N1 Cd1 O7 143.03(18) 4_456 4_466 ?
N1 Cd1 N2 83.07(18) 4_456 . ?
N1 Cd1 N3 108.88(19) 4_456 . ?
N1 Cd1 C12 114.9(2) 4_456 4_466 ?
N2 Cd1 C12 90.93(18) . 4_466 ?
N3 Cd1 O6 148.53(18) . 4_466 ?
N3 Cd1 N2 68.8(2) . . ?
N3 Cd1 C12 128.7(2) . 4_466 ?
C1 O1 Cd1 112.2(4) . . ?
C4 O4 H4 110.1 . . ?
C8 O5 C7 118.6(5) . . ?
C12 O6 Cd1 89.6(4) . 4_566 ?
C12 O7 Cd1 91.7(4) . 4_566 ?
C9 N1 Cd1 121.6(4) . 4_556 ?
C10 N1 Cd1 120.1(4) . 4_556 ?
C10 N1 C9 118.1(6) . . ?
C15 N2 Cd1 118.2(5) . . ?
C24 N2 Cd1 123.0(4) . . ?
C24 N2 C15 118.7(6) . . ?
C16 N3 Cd1 120.2(5) . . ?
C17 N3 Cd1 121.0(5) . . ?
C17 N3 C16 118.5(6) . . ?
O1 C1 O2 121.3(7) . . ?
O1 C1 C2 118.5(6) . . ?
O2 C1 C2 120.2(7) . . ?
C3 C2 C1 127.6(6) . . ?
C14 C2 C1 113.9(6) . . ?
C14 C2 C3 118.5(6) . . ?
C2 C3 C4 129.5(6) . . ?
C5 C3 C2 116.8(6) . . ?
C5 C3 C4 113.6(6) . . ?
O3 C4 O4 119.2(7) . . ?
O3 C4 C3 120.8(7) . . ?
O4 C4 C3 120.0(7) . . ?
C3 C5 H5 118.1 . . ?
C6 C5 C3 123.9(6) . . ?
C6 C5 H5 118.1 . . ?
C5 C6 H6 121.0 . . ?
C7 C6 C5 118.0(6) . . ?
C7 C6 H6 121.0 . . ?
C6 C7 O5 123.5(6) . . ?
C6 C7 C14 121.0(6) . . ?
C14 C7 O5 115.3(6) . . ?
C9 C8 O5 116.9(6) . . ?
C9 C8 C13 119.7(7) . . ?
C13 C8 O5 122.9(6) . . ?
N1 C9 C8 122.1(6) . . ?
N1 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
N1 C10 H10 118.4 . . ?
N1 C10 C11 123.1(6) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 C12 120.7(6) . . ?
C13 C11 C10 118.1(6) . . ?
C13 C11 C12 121.1(6) . . ?
O6 C12 Cd1 63.3(4) . 4_566 ?
O6 C12 O7 123.4(6) . . ?
O6 C12 C11 120.0(7) . . ?
O7 C12 Cd1 60.1(3) . 4_566 ?
O7 C12 C11 116.6(6) . . ?
C11 C12 Cd1 176.1(5) . 4_566 ?
C8 C13 H13 120.6 . . ?
C11 C13 C8 118.9(6) . . ?
C11 C13 H13 120.6 . . ?
C2 C14 H14 119.1 . . ?
C7 C14 C2 121.8(6) . . ?
C7 C14 H14 119.1 . . ?
N2 C15 C16 116.6(6) . . ?
N2 C15 C21 120.8(7) . . ?
C21 C15 C16 122.5(7) . . ?
N3 C16 C15 116.0(6) . . ?
N3 C16 C20 120.3(7) . . ?
C20 C16 C15 123.7(7) . . ?
N3 C17 H17 118.5 . . ?
N3 C17 C18 123.1(7) . . ?
C18 C17 H17 118.5 . . ?
C17 C18 H18 121.1 . . ?
C19 C18 C17 117.9(7) . . ?
C19 C18 H18 121.1 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(7) . . ?
C20 C19 H19 120.0 . . ?
C16 C20 H20 119.9 . . ?
C19 C20 C16 120.2(7) . . ?
C19 C20 H20 119.9 . . ?
C15 C21 H21 120.5 . . ?
C22 C21 C15 119.0(8) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(8) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 121.1 . . ?
C22 C23 C24 117.7(8) . . ?
C24 C23 H23 121.1 . . ?
N2 C24 C23 122.9(7) . . ?
N2 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?

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
Cd1 O1 C1 O2 -6.1(10) . . . . ?
Cd1 O1 C1 C2 175.8(4) . . . . ?
Cd1 O6 C12 O7 -0.2(7) 4_566 . . . ?
Cd1 O6 C12 C11 177.6(5) 4_566 . . . ?
Cd1 O7 C12 O6 0.2(7) 4_566 . . . ?
Cd1 O7 C12 C11 -177.6(5) 4_566 . . . ?
Cd1 N1 C9 C8 -171.5(5) 4_556 . . . ?
Cd1 N1 C10 C11 172.8(4) 4_556 . . . ?
Cd1 N2 C15 C16 1.9(8) . . . . ?
Cd1 N2 C15 C21 -176.2(6) . . . . ?
Cd1 N2 C24 C23 177.1(6) . . . . ?
Cd1 N3 C16 C15 5.9(8) . . . . ?
Cd1 N3 C16 C20 -174.4(5) . . . . ?
Cd1 N3 C17 C18 174.2(6) . . . . ?
O1 C1 C2 C3 -170.0(6) . . . . ?
O1 C1 C2 C14 8.3(9) . . . . ?
O2 C1 C2 C3 11.8(11) . . . . ?
O2 C1 C2 C14 -169.8(7) . . . . ?
O5 C7 C14 C2 -176.0(5) . . . . ?
O5 C8 C9 N1 -174.1(5) . . . . ?
O5 C8 C13 C11 171.8(6) . . . . ?
N1 C10 C11 C12 175.3(6) . . . . ?
N1 C10 C11 C13 -0.6(9) . . . . ?
N2 C15 C16 N3 -5.1(9) . . . . ?
N2 C15 C16 C20 175.2(7) . . . . ?
N2 C15 C21 C22 -1.0(12) . . . . ?
N3 C16 C20 C19 1.0(11) . . . . ?
N3 C17 C18 C19 -0.7(13) . . . . ?
C1 C2 C3 C4 -3.9(11) . . . . ?
C1 C2 C3 C5 177.3(6) . . . . ?
C1 C2 C14 C7 -177.8(6) . . . . ?
C2 C3 C4 O3 175.7(7) . . . . ?
C2 C3 C4 O4 -4.8(12) . . . . ?
C2 C3 C5 C6 1.2(11) . . . . ?
C3 C2 C14 C7 0.7(9) . . . . ?
C3 C5 C6 C7 -1.0(11) . . . . ?
C4 C3 C5 C6 -177.9(7) . . . . ?
C5 C3 C4 O3 -5.4(11) . . . . ?
C5 C3 C4 O4 174.0(7) . . . . ?
C5 C6 C7 O5 175.7(6) . . . . ?
C5 C6 C7 C14 0.7(10) . . . . ?
C6 C7 C14 C2 -0.6(10) . . . . ?
C7 O5 C8 C9 -121.9(6) . . . . ?
C7 O5 C8 C13 66.0(8) . . . . ?
C8 O5 C7 C6 20.6(9) . . . . ?
C8 O5 C7 C14 -164.2(6) . . . . ?
C9 N1 C10 C11 -1.1(9) . . . . ?
C9 C8 C13 C11 0.0(9) . . . . ?
C10 N1 C9 C8 2.3(9) . . . . ?
C10 C11 C12 O6 -172.3(6) . . . . ?
C10 C11 C12 O7 5.6(9) . . . . ?
C10 C11 C13 C8 1.1(9) . . . . ?
C12 C11 C13 C8 -174.8(6) . . . . ?
C13 C8 C9 N1 -1.8(10) . . . . ?
C13 C11 C12 O6 3.5(9) . . . . ?
C13 C11 C12 O7 -178.6(6) . . . . ?
C14 C2 C3 C4 177.9(7) . . . . ?
C14 C2 C3 C5 -1.0(9) . . . . ?
C15 N2 C24 C23 1.6(11) . . . . ?
C15 C16 C20 C19 -179.3(7) . . . . ?
C15 C21 C22 C23 1.3(15) . . . . ?
C16 N3 C17 C18 0.1(11) . . . . ?
C16 C15 C21 C22 -179.0(8) . . . . ?
C17 N3 C16 C15 -180.0(6) . . . . ?
C17 N3 C16 C20 -0.3(10) . . . . ?
C17 C18 C19 C20 1.3(13) . . . . ?
C18 C19 C20 C16 -1.5(13) . . . . ?
C21 C15 C16 N3 173.0(7) . . . . ?
C21 C15 C16 C20 -6.7(11) . . . . ?
C21 C22 C23 C24 -0.2(14) . . . . ?
C22 C23 C24 N2 -1.3(13) . . . . ?
C24 N2 C15 C16 177.6(6) . . . . ?
C24 N2 C15 C21 -0.4(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_a
_database_code_depnum_ccdc_archive 'CCDC 1814115'
_audit_update_record             
;
2017-12-31 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_audit_creation_date             2017-05-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H18 Co N3 O9'
_chemical_formula_sum            'C24 H18 Co N3 O9'
_chemical_formula_weight         551.34
_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'
Co Co 0.3490 0.9720 '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      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                   7.5476(13)
_cell_length_b                   11.701(2)
_cell_length_c                   14.477(3)
_cell_angle_alpha                109.368(3)
_cell_angle_beta                 100.819(3)
_cell_angle_gamma                102.451(3)
_cell_volume                     1130.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2224
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0529 before and 0.0379 after correction.
The Ratio of minimum to maximum transmission is 0.8761.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5934
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         1.554
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3414
_reflns_number_total             4176
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.190
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.253
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      1.166
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1950
_refine_ls_wR_factor_ref         0.2775
_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.a Riding coordinates:
 O8(H8A,H8B), O9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24)
;
_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
Co1 Co 0.43389(8) 0.52785(5) 0.76491(5) 0.0197(3) Uani 1 1 d . . . . .
O1 O 0.3070(5) 0.5151(3) 0.8795(3) 0.0241(8) Uani 1 1 d . . . . .
O2 O 0.0096(5) 0.3956(4) 0.7926(3) 0.0339(9) Uani 1 1 d . . . . .
O3 O -0.1316(5) 0.1464(3) 1.0194(3) 0.0291(9) Uani 1 1 d . . . . .
O4 O -0.5307(5) -0.2750(3) 0.8020(3) 0.0304(9) Uani 1 1 d . . . . .
O5 O -0.8056(7) -0.2737(4) 0.7226(5) 0.0696(19) Uani 1 1 d . . . . .
O6 O -0.9990(7) -0.1347(5) 0.7244(5) 0.077(2) Uani 1 1 d . . . . .
O7 O -0.9760(6) 0.0613(4) 0.7947(4) 0.0627(16) Uani 1 1 d . . . . .
O8 O 0.5609(6) 0.5355(3) 0.6464(3) 0.0332(9) Uani 1 1 d . . . . .
H8A H 0.4956 0.5611 0.6046 0.050 Uiso 1 1 d R . . . .
H8B H 0.5665 0.4602 0.6104 0.050 Uiso 1 1 d R . . . .
O9 O 0.1573(5) 0.4792(3) 0.6658(3) 0.0283(9) Uani 1 1 d . . . . .
H9A H 0.1367 0.5450 0.6543 0.042 Uiso 1 1 d R . . . .
H9B H 0.0704 0.4522 0.6927 0.042 Uiso 1 1 d R . . . .
N1 N 0.2966(6) 0.4103(4) 1.1214(3) 0.0219(9) Uani 1 1 d . . . . .
N2 N 0.4186(6) 0.3268(4) 0.7145(3) 0.0232(9) Uani 1 1 d . . . . .
N3 N 0.4332(8) -0.3129(5) 0.5109(4) 0.0438(13) Uani 1 1 d . . . . .
C1 C 0.1460(7) 0.4389(5) 0.8674(4) 0.0258(11) Uani 1 1 d . . . . .
C2 C 0.1372(6) 0.3989(4) 0.9558(4) 0.0216(10) Uani 1 1 d . . . . .
C3 C 0.2871(7) 0.4539(4) 1.0467(4) 0.0224(10) Uani 1 1 d . . . . .
H3 H 0.3861 0.5255 1.0552 0.027 Uiso 1 1 calc R . . . .
C4 C 0.1523(7) 0.3116(5) 1.1105(4) 0.0259(11) Uani 1 1 d . . . . .
H4 H 0.1557 0.2811 1.1638 0.031 Uiso 1 1 calc R . . . .
C5 C -0.0021(6) 0.2526(4) 1.0231(4) 0.0198(10) Uani 1 1 d . . . . .
C6 C -0.3149(6) 0.1070(4) 0.9561(3) 0.0177(10) Uani 1 1 d . . . . .
C7 C -0.3921(7) -0.0217(4) 0.8970(4) 0.0201(10) Uani 1 1 d . . . . .
H7 H -0.3142 -0.0757 0.8959 0.024 Uiso 1 1 calc R . . . .
C8 C -0.5811(7) -0.0741(4) 0.8390(4) 0.0191(10) Uani 1 1 d . . . . .
C9 C -0.6449(7) -0.2178(4) 0.7839(4) 0.0234(11) Uani 1 1 d . . . . .
C10 C -0.6946(7) 0.0085(4) 0.8403(4) 0.0214(10) Uani 1 1 d . . . . .
C11 C -0.9044(7) -0.0215(5) 0.7847(5) 0.0326(13) Uani 1 1 d . . . . .
C12 C -0.6088(7) 0.1391(5) 0.9006(4) 0.0261(11) Uani 1 1 d . . . . .
H12 H -0.6835 0.1950 0.9015 0.031 Uiso 1 1 calc R . . . .
C13 C -0.4226(7) 0.1895(5) 0.9583(4) 0.0252(11) Uani 1 1 d . . . . .
H13 H -0.3697 0.2779 0.9982 0.030 Uiso 1 1 calc R . . . .
C14 C -0.0099(6) 0.2972(4) 0.9449(4) 0.0185(10) Uani 1 1 d . . . . .
H14 H -0.1142 0.2586 0.8852 0.022 Uiso 1 1 calc R . . . .
C15 C 0.5790(8) 0.2972(5) 0.7219(5) 0.0342(13) Uani 1 1 d . . . . .
H15 H 0.6941 0.3646 0.7536 0.041 Uiso 1 1 calc R . . . .
C16 C 0.5892(8) 0.1748(5) 0.6864(5) 0.0340(13) Uani 1 1 d . . . . .
H16 H 0.7087 0.1597 0.6952 0.041 Uiso 1 1 calc R . . . .
C17 C 0.4229(7) 0.0727(5) 0.6374(4) 0.0225(11) Uani 1 1 d . . . . .
C18 C 0.2570(8) 0.1072(5) 0.6317(4) 0.0312(12) Uani 1 1 d . . . . .
H18 H 0.1388 0.0426 0.6008 0.037 Uiso 1 1 calc R . . . .
C19 C 0.2596(7) 0.2317(5) 0.6693(5) 0.0336(13) Uani 1 1 d . . . . .
H19 H 0.1427 0.2505 0.6627 0.040 Uiso 1 1 calc R . . . .
C20 C 0.4243(7) -0.0607(5) 0.5953(4) 0.0239(11) Uani 1 1 d . . . . .
C21 C 0.5922(8) -0.0919(5) 0.6124(5) 0.0366(14) Uani 1 1 d . . . . .
H21 H 0.7080 -0.0285 0.6540 0.044 Uiso 1 1 calc R . . . .
C22 C 0.5854(9) -0.2192(5) 0.5666(5) 0.0416(15) Uani 1 1 d . . . . .
H22 H 0.7014 -0.2388 0.5769 0.050 Uiso 1 1 calc R . . . .
C23 C 0.2754(9) -0.2819(6) 0.4990(5) 0.0506(18) Uani 1 1 d . . . . .
H23 H 0.1611 -0.3484 0.4606 0.061 Uiso 1 1 calc R . . . .
C24 C 0.2637(8) -0.1615(6) 0.5377(5) 0.0393(14) Uani 1 1 d . . . . .
H24 H 0.1443 -0.1467 0.5250 0.047 Uiso 1 1 calc R . . . .


_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
Co1 O1 2.096(3) . ?
Co1 O4 2.130(4) 1_665 ?
Co1 O8 2.134(4) . ?
Co1 O9 2.136(4) . ?
Co1 N1 2.165(4) 2_667 ?
Co1 N2 2.189(4) . ?
O1 C1 1.285(6) . ?
O2 C1 1.217(6) . ?
O3 C5 1.384(5) . ?
O3 C6 1.391(5) . ?
O4 Co1 2.131(4) 1_445 ?
O4 C9 1.242(6) . ?
O5 C9 1.246(6) . ?
O6 C11 1.272(7) . ?
O7 C11 1.189(7) . ?
O8 H8A 0.8779 . ?
O8 H8B 0.8772 . ?
O9 H9A 0.8784 . ?
O9 H9B 0.8773 . ?
N1 Co1 2.165(4) 2_667 ?
N1 C3 1.337(7) . ?
N1 C4 1.349(6) . ?
N2 C15 1.324(7) . ?
N2 C19 1.324(6) . ?
N3 C22 1.301(8) . ?
N3 C23 1.316(8) . ?
C1 C2 1.509(7) . ?
C2 C3 1.411(7) . ?
C2 C14 1.383(6) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.398(7) . ?
C5 C14 1.393(7) . ?
C6 C7 1.386(6) . ?
C6 C13 1.386(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(7) . ?
C8 C9 1.521(6) . ?
C8 C10 1.421(7) . ?
C10 C11 1.540(7) . ?
C10 C12 1.411(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.376(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.401(7) . ?
C17 C18 1.393(7) . ?
C17 C20 1.478(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(8) . ?
C20 C24 1.381(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.401(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.361(9) . ?
C24 H24 0.9500 . ?

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 Co1 O4 95.83(15) . 1_665 ?
O1 Co1 O8 178.50(13) . . ?
O1 Co1 O9 88.02(15) . . ?
O1 Co1 N1 87.04(15) . 2_667 ?
O1 Co1 N2 90.96(15) . . ?
O4 Co1 O8 85.63(15) 1_665 . ?
O4 Co1 O9 91.11(14) 1_665 . ?
O4 Co1 N1 85.45(15) 1_665 2_667 ?
O4 Co1 N2 173.11(15) 1_665 . ?
O8 Co1 O9 91.62(16) . . ?
O8 Co1 N1 93.43(16) . 2_667 ?
O8 Co1 N2 87.58(15) . . ?
O9 Co1 N1 173.66(15) . 2_667 ?
O9 Co1 N2 90.25(14) . . ?
N1 Co1 N2 93.80(15) 2_667 . ?
C1 O1 Co1 126.8(3) . . ?
C5 O3 C6 119.2(4) . . ?
C9 O4 Co1 131.3(3) . 1_445 ?
Co1 O8 H8A 111.2 . . ?
Co1 O8 H8B 110.6 . . ?
H8A O8 H8B 107.7 . . ?
Co1 O9 H9A 111.3 . . ?
Co1 O9 H9B 110.9 . . ?
H9A O9 H9B 107.7 . . ?
C3 N1 Co1 117.9(3) . 2_667 ?
C3 N1 C4 118.1(4) . . ?
C4 N1 Co1 122.5(3) . 2_667 ?
C15 N2 Co1 118.2(3) . . ?
C15 N2 C19 117.1(5) . . ?
C19 N2 Co1 124.4(4) . . ?
C22 N3 C23 115.4(5) . . ?
O1 C1 C2 113.7(4) . . ?
O2 C1 O1 126.6(5) . . ?
O2 C1 C2 119.7(4) . . ?
C3 C2 C1 121.3(4) . . ?
C14 C2 C1 120.0(4) . . ?
C14 C2 C3 118.3(5) . . ?
N1 C3 C2 123.3(4) . . ?
N1 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
N1 C4 H4 119.0 . . ?
N1 C4 C5 122.0(5) . . ?
C5 C4 H4 119.0 . . ?
O3 C5 C4 115.4(4) . . ?
O3 C5 C14 124.9(4) . . ?
C14 C5 C4 119.6(4) . . ?
C7 C6 O3 116.7(4) . . ?
C7 C6 C13 120.9(4) . . ?
C13 C6 O3 122.1(4) . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.8(5) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C9 114.7(4) . . ?
C7 C8 C10 118.3(4) . . ?
C10 C8 C9 126.9(4) . . ?
O4 C9 O5 122.4(5) . . ?
O4 C9 C8 117.3(4) . . ?
O5 C9 C8 120.3(5) . . ?
C8 C10 C11 129.9(4) . . ?
C12 C10 C8 117.8(4) . . ?
C12 C10 C11 112.4(4) . . ?
O6 C11 C10 119.7(5) . . ?
O7 C11 O6 119.9(5) . . ?
O7 C11 C10 120.3(5) . . ?
C10 C12 H12 118.3 . . ?
C13 C12 C10 123.4(5) . . ?
C13 C12 H12 118.3 . . ?
C6 C13 H13 121.1 . . ?
C12 C13 C6 117.8(4) . . ?
C12 C13 H13 121.1 . . ?
C2 C14 C5 118.7(4) . . ?
C2 C14 H14 120.7 . . ?
C5 C14 H14 120.7 . . ?
N2 C15 H15 118.0 . . ?
N2 C15 C16 124.1(5) . . ?
C16 C15 H15 118.0 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(5) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C20 122.5(5) . . ?
C18 C17 C16 114.5(5) . . ?
C18 C17 C20 123.0(4) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.8(5) . . ?
C19 C18 H18 119.1 . . ?
N2 C19 C18 122.6(5) . . ?
N2 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C21 C20 C17 120.9(5) . . ?
C24 C20 C17 123.4(5) . . ?
C24 C20 C21 115.7(5) . . ?
C20 C21 H21 121.0 . . ?
C20 C21 C22 118.1(5) . . ?
C22 C21 H21 121.0 . . ?
N3 C22 C21 125.4(6) . . ?
N3 C22 H22 117.3 . . ?
C21 C22 H22 117.3 . . ?
N3 C23 H23 117.6 . . ?
N3 C23 C24 124.8(6) . . ?
C24 C23 H23 117.6 . . ?
C20 C24 H24 119.8 . . ?
C23 C24 C20 120.5(6) . . ?
C23 C24 H24 119.8 . . ?

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
Co1 O1 C1 O2 -29.4(8) . . . . ?
Co1 O1 C1 C2 148.0(3) . . . . ?
Co1 O4 C9 O5 -12.0(9) 1_445 . . . ?
Co1 O4 C9 C8 168.5(3) 1_445 . . . ?
Co1 N1 C3 C2 164.0(4) 2_667 . . . ?
Co1 N1 C4 C5 -164.0(4) 2_667 . . . ?
Co1 N2 C15 C16 -175.2(5) . . . . ?
Co1 N2 C19 C18 174.7(4) . . . . ?
O1 C1 C2 C3 7.1(7) . . . . ?
O1 C1 C2 C14 -165.9(4) . . . . ?
O2 C1 C2 C3 -175.3(5) . . . . ?
O2 C1 C2 C14 11.7(7) . . . . ?
O3 C5 C14 C2 -175.0(4) . . . . ?
O3 C6 C7 C8 173.0(4) . . . . ?
O3 C6 C13 C12 -173.3(4) . . . . ?
N1 C4 C5 O3 175.1(5) . . . . ?
N1 C4 C5 C14 -0.7(7) . . . . ?
N2 C15 C16 C17 1.2(10) . . . . ?
N3 C23 C24 C20 -0.7(12) . . . . ?
C1 C2 C3 N1 -171.1(5) . . . . ?
C1 C2 C14 C5 172.2(4) . . . . ?
C3 N1 C4 C5 1.6(7) . . . . ?
C3 C2 C14 C5 -1.0(7) . . . . ?
C4 N1 C3 C2 -2.3(7) . . . . ?
C4 C5 C14 C2 0.4(7) . . . . ?
C5 O3 C6 C7 134.7(4) . . . . ?
C5 O3 C6 C13 -51.1(6) . . . . ?
C6 O3 C5 C4 158.7(4) . . . . ?
C6 O3 C5 C14 -25.8(7) . . . . ?
C6 C7 C8 C9 -176.5(4) . . . . ?
C6 C7 C8 C10 1.0(7) . . . . ?
C7 C6 C13 C12 0.7(7) . . . . ?
C7 C8 C9 O4 6.0(7) . . . . ?
C7 C8 C9 O5 -173.5(6) . . . . ?
C7 C8 C10 C11 179.8(5) . . . . ?
C7 C8 C10 C12 -0.1(7) . . . . ?
C8 C10 C11 O6 -2.5(9) . . . . ?
C8 C10 C11 O7 -179.6(6) . . . . ?
C8 C10 C12 C13 -0.5(8) . . . . ?
C9 C8 C10 C11 -3.0(9) . . . . ?
C9 C8 C10 C12 177.0(5) . . . . ?
C10 C8 C9 O4 -171.3(5) . . . . ?
C10 C8 C9 O5 9.2(8) . . . . ?
C10 C12 C13 C6 0.2(8) . . . . ?
C11 C10 C12 C13 179.5(5) . . . . ?
C12 C10 C11 O6 177.5(6) . . . . ?
C12 C10 C11 O7 0.4(8) . . . . ?
C13 C6 C7 C8 -1.3(7) . . . . ?
C14 C2 C3 N1 2.0(7) . . . . ?
C15 N2 C19 C18 0.4(9) . . . . ?
C15 C16 C17 C18 -1.6(8) . . . . ?
C15 C16 C17 C20 178.4(5) . . . . ?
C16 C17 C18 C19 1.5(8) . . . . ?
C16 C17 C20 C21 7.0(8) . . . . ?
C16 C17 C20 C24 -173.1(6) . . . . ?
C17 C18 C19 N2 -0.9(9) . . . . ?
C17 C20 C21 C22 -177.1(5) . . . . ?
C17 C20 C24 C23 178.3(6) . . . . ?
C18 C17 C20 C21 -173.0(6) . . . . ?
C18 C17 C20 C24 6.9(8) . . . . ?
C19 N2 C15 C16 -0.5(9) . . . . ?
C20 C17 C18 C19 -178.5(5) . . . . ?
C20 C21 C22 N3 -2.1(11) . . . . ?
C21 C20 C24 C23 -1.8(9) . . . . ?
C22 N3 C23 C24 1.9(11) . . . . ?
C23 N3 C22 C21 -0.4(10) . . . . ?
C24 C20 C21 C22 3.0(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_4
_database_code_depnum_ccdc_archive 'CCDC 1814113'
_audit_update_record             
;
2017-12-31 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_audit_creation_date             2017-09-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H7 Cu N O7, C5 H9 N O'
_chemical_formula_sum            'C19 H16 Cu N2 O8'
_chemical_formula_weight         463.88
_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'
Cu Cu 0.3201 1.2651 '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      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                   13.390(8)
_cell_length_b                   9.643(6)
_cell_length_c                   15.340(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.263(12)
_cell_angle_gamma                90
_cell_volume                     1955(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4325
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Green
_exptl_crystal_F_000             948
_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  0.1072
_diffrn_reflns_av_unetI/netI     0.1512
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11802
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.227
_diffrn_reflns_theta_min         1.541
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  Bruker
_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                2394
_reflns_number_total             4686
_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  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4686
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0681
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0887P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.2017
_refine_special_details          ?
_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) groups
2. Restrained distances
 N1-C19
 1.45 with sigma of 0.02
3. Rigid bond restraints
 C15, C16, C17, C18, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C15 \\sim C16 \\sim C17 \\sim C18 \\sim N1: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
5.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C4(H4A), C6(H6), C12(H12), C9(H9)
5.c Fitted pentagon refined as free rotating group:
 C15(C16,C17,C18,N1)
5.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
5.e Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_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 0.54910(5) -0.06384(7) 0.07273(4) 0.0244(2) Uani 1 1 d . . . . .
O1 O 0.4943(3) 0.0888(5) 0.1374(3) 0.0399(11) Uani 1 1 d . . . . .
O5 O 0.3418(3) 0.9401(4) -0.0498(3) 0.0367(10) Uani 1 1 d . . . . .
O2 O 0.4130(3) 0.1949(4) 0.0145(3) 0.0362(10) Uani 1 1 d . . . . .
O6 O 0.4203(3) 0.8389(5) 0.0742(3) 0.0377(11) Uani 1 1 d . . . . .
O0AA O 0.1573(3) 0.4900(4) 0.1425(3) 0.0344(10) Uani 1 1 d . . . . .
O3 O 0.1010(4) 0.9868(6) -0.1399(4) 0.0717(17) Uani 1 1 d . . . . .
O4 O 0.1701(4) 1.0913(5) -0.0145(3) 0.0540(13) Uani 1 1 d . . . . .
H4 H 0.1860 1.1525 -0.0467 0.081 Uiso 1 1 calc GR . . . .
N0AA N 0.3735(3) 0.3663(5) 0.2971(3) 0.0284(11) Uani 1 1 d . . . . .
C1 C 0.4341(4) 0.1782(6) 0.0959(4) 0.0304(13) Uani 1 1 d . . . . .
C8 C 0.0670(4) 0.6566(7) 0.0478(4) 0.0346(15) Uani 1 1 d . . . . .
H8 H 0.0076 0.6092 0.0524 0.042 Uiso 1 1 calc R . . . .
C2 C 0.3847(4) 0.2729(6) 0.1544(4) 0.0290(13) Uani 1 1 d . . . . .
C3 C 0.4198(4) 0.2859(6) 0.2444(4) 0.0287(13) Uani 1 1 d . . . . .
H3 H 0.4774 0.2371 0.2690 0.034 Uiso 1 1 calc R . . . .
C4 C 0.2879(4) 0.4340(6) 0.2618(4) 0.0318(13) Uani 1 1 d . . . . .
H4A H 0.2548 0.4890 0.2979 0.038 Uiso 1 1 calc R . . . .
C5 C 0.2491(4) 0.4228(6) 0.1735(4) 0.0255(12) Uani 1 1 d . . . . .
C6 C 0.2968(4) 0.3447(6) 0.1181(4) 0.0298(13) Uani 1 1 d . . . . .
H6 H 0.2717 0.3395 0.0581 0.036 Uiso 1 1 calc R . . . .
C7 C 0.1593(4) 0.6083(6) 0.0895(4) 0.0287(13) Uani 1 1 d . . . . .
C12 C 0.2483(4) 0.6750(6) 0.0801(4) 0.0295(13) Uani 1 1 d . . . . .
H12 H 0.3102 0.6398 0.1074 0.035 Uiso 1 1 calc R . . . .
C11 C 0.2447(4) 0.7953(6) 0.0295(4) 0.0278(13) Uani 1 1 d . . . . .
C10 C 0.1512(4) 0.8469(7) -0.0113(4) 0.0334(14) Uani 1 1 d . . . . .
C9 C 0.0649(4) 0.7769(7) -0.0010(5) 0.0411(16) Uani 1 1 d . . . . .
H9 H 0.0028 0.8117 -0.0279 0.049 Uiso 1 1 calc R . . . .
C14 C 0.3423(4) 0.8628(6) 0.0171(4) 0.0292(13) Uani 1 1 d . . . . .
C13 C 0.1398(5) 0.9801(8) -0.0626(5) 0.0447(17) Uani 1 1 d . . . . .
O7 O 0.8101(4) 0.6581(6) 0.0871(3) 0.0670(16) Uani 1 1 d . . . . .
C15 C 0.8062(5) 0.5833(7) 0.1497(4) 0.071(2) Uani 1 1 d . U . . .
C16 C 0.8808(5) 0.5655(11) 0.2259(5) 0.165(6) Uani 1 1 d G U . . .
H16A H 0.9440 0.5348 0.2089 0.198 Uiso 1 1 calc R . . . .
H16B H 0.8929 0.6527 0.2573 0.198 Uiso 1 1 calc R . . . .
C17 C 0.8448(7) 0.4647(13) 0.2807(5) 0.221(8) Uani 1 1 d G U . . .
H17A H 0.8400 0.5046 0.3379 0.265 Uiso 1 1 calc R . . . .
H17B H 0.8910 0.3866 0.2895 0.265 Uiso 1 1 calc R . . . .
C18 C 0.7480(7) 0.4201(9) 0.2385(6) 0.157(6) Uani 1 1 d G U . . .
H18A H 0.6976 0.4390 0.2758 0.188 Uiso 1 1 calc R . . . .
H18B H 0.7487 0.3211 0.2274 0.188 Uiso 1 1 calc R . . . .
N1 N 0.7241(5) 0.4934(8) 0.1575(4) 0.093(2) Uani 1 1 d DG U . . .
C19 C 0.6336(8) 0.4983(13) 0.1058(8) 0.112(4) Uani 1 1 d D . . . .
H19A H 0.6262 0.5855 0.0752 0.169 Uiso 1 1 calc GR . . . .
H19B H 0.5813 0.4890 0.1415 0.169 Uiso 1 1 calc GR . . . .
H19C H 0.6284 0.4241 0.0636 0.169 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
Cu1 Cu1 2.6981(18) 3_655 ?
Cu1 O1 1.981(4) . ?
Cu1 O5 1.961(4) 3_665 ?
Cu1 O2 1.965(4) 3_655 ?
Cu1 O6 1.966(4) 1_545 ?
Cu1 N0AA 2.202(5) 2_645 ?
O1 C1 1.278(7) . ?
O5 Cu1 1.961(4) 3_665 ?
O5 C14 1.269(7) . ?
O2 Cu1 1.965(4) 3_655 ?
O2 C1 1.246(7) . ?
O6 Cu1 1.966(4) 1_565 ?
O6 C14 1.272(7) . ?
O0AA C5 1.402(6) . ?
O0AA C7 1.403(7) . ?
O3 C13 1.218(9) . ?
O4 H4 0.8200 . ?
O4 C13 1.327(9) . ?
N0AA Cu1 2.202(5) 2_655 ?
N0AA C3 1.341(7) . ?
N0AA C4 1.353(7) . ?
C1 C2 1.507(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.378(8) . ?
C8 C9 1.378(8) . ?
C2 C3 1.391(8) . ?
C2 C6 1.401(8) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9300 . ?
C4 C5 1.376(8) . ?
C5 C6 1.368(7) . ?
C6 H6 0.9300 . ?
C7 C12 1.383(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.392(8) . ?
C11 C10 1.399(8) . ?
C11 C14 1.498(8) . ?
C10 C9 1.369(8) . ?
C10 C13 1.500(9) . ?
C9 H9 0.9300 . ?
O7 C15 1.210(6) . ?
C15 C16 1.4200 . ?
C15 N1 1.4200 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.4200 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.4200 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 N1 1.4200 . ?
N1 C19 1.338(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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 Cu1 Cu1 84.52(13) . 3_655 ?
O1 Cu1 N0AA 86.07(18) . 2_645 ?
O5 Cu1 Cu1 81.49(13) 3_665 3_655 ?
O5 Cu1 O1 89.08(19) 3_665 . ?
O5 Cu1 O2 89.30(18) 3_665 3_655 ?
O5 Cu1 O6 166.46(17) 3_665 1_545 ?
O5 Cu1 N0AA 95.35(18) 3_665 2_645 ?
O2 Cu1 Cu1 82.84(13) 3_655 3_655 ?
O2 Cu1 O1 167.36(17) 3_655 . ?
O2 Cu1 O6 91.38(18) 3_655 1_545 ?
O2 Cu1 N0AA 106.57(18) 3_655 2_645 ?
O6 Cu1 Cu1 85.18(12) 1_545 3_655 ?
O6 Cu1 O1 87.30(19) 1_545 . ?
O6 Cu1 N0AA 97.41(17) 1_545 2_645 ?
N0AA Cu1 Cu1 170.12(13) 2_645 3_655 ?
C1 O1 Cu1 120.4(4) . . ?
C14 O5 Cu1 126.6(4) . 3_665 ?
C1 O2 Cu1 123.9(4) . 3_655 ?
C14 O6 Cu1 122.0(4) . 1_565 ?
C5 O0AA C7 118.3(4) . . ?
C13 O4 H4 109.5 . . ?
C3 N0AA Cu1 121.8(4) . 2_655 ?
C3 N0AA C4 118.8(5) . . ?
C4 N0AA Cu1 117.4(4) . 2_655 ?
O1 C1 C2 114.5(5) . . ?
O2 C1 O1 127.6(5) . . ?
O2 C1 C2 117.9(5) . . ?
C7 C8 H8 120.8 . . ?
C7 C8 C9 118.4(6) . . ?
C9 C8 H8 120.8 . . ?
C3 C2 C1 122.4(5) . . ?
C3 C2 C6 118.6(5) . . ?
C6 C2 C1 118.9(5) . . ?
N0AA C3 C2 122.4(5) . . ?
N0AA C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
N0AA C4 H4A 119.4 . . ?
N0AA C4 C5 121.2(5) . . ?
C5 C4 H4A 119.4 . . ?
C4 C5 O0AA 118.0(5) . . ?
C6 C5 O0AA 121.0(5) . . ?
C6 C5 C4 120.9(5) . . ?
C2 C6 H6 120.9 . . ?
C5 C6 C2 118.2(5) . . ?
C5 C6 H6 120.9 . . ?
C8 C7 O0AA 116.4(5) . . ?
C8 C7 C12 121.2(5) . . ?
C12 C7 O0AA 122.4(5) . . ?
C7 C12 H12 120.2 . . ?
C7 C12 C11 119.5(5) . . ?
C11 C12 H12 120.2 . . ?
C12 C11 C10 119.6(5) . . ?
C12 C11 C14 118.7(5) . . ?
C10 C11 C14 121.7(5) . . ?
C11 C10 C13 123.2(5) . . ?
C9 C10 C11 118.9(6) . . ?
C9 C10 C13 117.8(5) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.3(6) . . ?
C10 C9 H9 118.8 . . ?
O5 C14 O6 124.1(5) . . ?
O5 C14 C11 117.8(5) . . ?
O6 C14 C11 118.1(5) . . ?
O3 C13 O4 122.8(7) . . ?
O3 C13 C10 123.2(7) . . ?
O4 C13 C10 113.8(6) . . ?
O7 C15 C16 127.6(6) . . ?
O7 C15 N1 124.3(6) . . ?
N1 C15 C16 108.0 . . ?
C15 C16 H16A 110.1 . . ?
C15 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C17 C16 C15 108.0 . . ?
C17 C16 H16A 110.1 . . ?
C17 C16 H16B 110.1 . . ?
C16 C17 H17A 110.1 . . ?
C16 C17 H17B 110.1 . . ?
C16 C17 C18 108.0 . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
C17 C18 H18A 110.1 . . ?
C17 C18 H18B 110.1 . . ?
C17 C18 N1 108.0 . . ?
H18A C18 H18B 108.4 . . ?
N1 C18 H18A 110.1 . . ?
N1 C18 H18B 110.1 . . ?
C15 N1 C18 108.0 . . ?
C19 N1 C15 124.6(8) . . ?
C19 N1 C18 126.2(7) . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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 O1 C1 O2 -10.3(9) . . . . ?
Cu1 O1 C1 C2 170.0(4) . . . . ?
Cu1 O5 C14 O6 -10.6(8) 3_665 . . . ?
Cu1 O5 C14 C11 169.5(4) 3_665 . . . ?
Cu1 O2 C1 O1 11.0(9) 3_655 . . . ?
Cu1 O2 C1 C2 -169.3(4) 3_655 . . . ?
Cu1 O6 C14 O5 6.8(8) 1_565 . . . ?
Cu1 O6 C14 C11 -173.3(4) 1_565 . . . ?
Cu1 N0AA C3 C2 -161.4(4) 2_655 . . . ?
Cu1 N0AA C4 C5 163.3(4) 2_655 . . . ?
O1 C1 C2 C3 15.3(8) . . . . ?
O1 C1 C2 C6 -161.0(5) . . . . ?
O2 C1 C2 C3 -164.4(6) . . . . ?
O2 C1 C2 C6 19.3(8) . . . . ?
O0AA C5 C6 C2 -175.8(5) . . . . ?
O0AA C7 C12 C11 -177.4(5) . . . . ?
N0AA C4 C5 O0AA 176.7(5) . . . . ?
N0AA C4 C5 C6 -1.2(9) . . . . ?
C1 C2 C3 N0AA -177.5(5) . . . . ?
C1 C2 C6 C5 175.6(5) . . . . ?
C8 C7 C12 C11 1.8(9) . . . . ?
C3 N0AA C4 C5 -0.8(8) . . . . ?
C3 C2 C6 C5 -0.9(8) . . . . ?
C4 N0AA C3 C2 2.0(8) . . . . ?
C4 C5 C6 C2 2.0(8) . . . . ?
C5 O0AA C7 C8 168.8(5) . . . . ?
C5 O0AA C7 C12 -12.0(8) . . . . ?
C6 C2 C3 N0AA -1.1(9) . . . . ?
C7 O0AA C5 C4 108.3(6) . . . . ?
C7 O0AA C5 C6 -73.8(7) . . . . ?
C7 C8 C9 C10 2.0(10) . . . . ?
C7 C12 C11 C10 -0.2(8) . . . . ?
C7 C12 C11 C14 -177.6(5) . . . . ?
C12 C11 C10 C9 -0.5(9) . . . . ?
C12 C11 C10 C13 176.3(6) . . . . ?
C12 C11 C14 O5 156.7(5) . . . . ?
C12 C11 C14 O6 -23.2(8) . . . . ?
C11 C10 C9 C8 -0.4(10) . . . . ?
C11 C10 C13 O3 121.5(7) . . . . ?
C11 C10 C13 O4 -62.5(8) . . . . ?
C10 C11 C14 O5 -20.7(8) . . . . ?
C10 C11 C14 O6 159.4(6) . . . . ?
C9 C8 C7 O0AA 176.5(5) . . . . ?
C9 C8 C7 C12 -2.6(9) . . . . ?
C9 C10 C13 O3 -61.6(9) . . . . ?
C9 C10 C13 O4 114.4(7) . . . . ?
C14 C11 C10 C9 176.8(5) . . . . ?
C14 C11 C10 C13 -6.4(9) . . . . ?
C13 C10 C9 C8 -177.4(6) . . . . ?
O7 C15 C16 C17 -178.4(9) . . . . ?
O7 C15 N1 C18 178.5(9) . . . . ?
O7 C15 N1 C19 -13.2(12) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C15 N1 C18 0.0 . . . . ?
C16 C15 N1 C19 168.3(11) . . . . ?
C16 C17 C18 N1 0.0 . . . . ?
C17 C18 N1 C15 0.0 . . . . ?
C17 C18 N1 C19 -168.1(11) . . . . ?
N1 C15 C16 C17 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1814112'
_audit_update_record             
;
2017-12-31 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_audit_creation_date             2017-05-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C76 H60 Cd6 N8 O32)'
_chemical_formula_sum            'C38 H30 Cd3 N4 O16'
_chemical_formula_weight         1135.86
_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'
Cd Cd -0.8075 1.2024 '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      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                   31.709(9)
_cell_length_b                   7.843(2)
_cell_length_c                   21.873(6)
_cell_angle_alpha                90
_cell_angle_beta                 131.327(4)
_cell_angle_gamma                90
_cell_volume                     4085.1(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4432
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.224
_cell_measurement_theta_min      2.579
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0768 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.7732.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10020
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         2.579
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3268
_reflns_number_total             3820
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.106
_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     396
_refine_ls_number_reflns         3820
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.048
_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)+(0.0407P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0837
_refine_special_details          ?
_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
2. Rigid body (RIGU) restrains
 O8, O8A, N2A, C15A, C17A, C18A, C16A, C19A, C15, C16, C17, C18, N2, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(O4A)=Sof(O7A)=Sof(O6A)=Sof(O5A)=Sof(O8A)=Sof(N2A)=Sof(C15A)=Sof(C17A)=
 Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C16A)=Sof(H16A)=
 Sof(H16B)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=1-FVAR(1)
 Sof(O4)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=Sof(C15)=Sof(C16)=Sof(H16C)=Sof(H16D)=
 Sof(C17)=Sof(H17C)=Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(N2)=Sof(C19)=
 Sof(H19D)=Sof(H19E)=Sof(H19F)=FVAR(1)
 Sof(O2A)=Sof(O1A)=1-FVAR(2)
 Sof(O1)=Sof(O2)=FVAR(2)
4.a Riding coordinates:
 C19(H19D,H19E,H19F)
4.b Secondary CH2 refined with riding coordinates:
 C17A(H17A,H17B), C18A(H18A,H18B), C16A(H16A,H16B), C16(H16C,H16D), C17(H17C,
 H17D), C18(H18C,H18D)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C9(H9), C5(H5), C6(H6), C13(H13)
4.d Idealised Me refined as rotating group:
 C19A(H19A,H19B,H19C)
;
_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
Cd1 Cd 0.40195(2) 1.47695(3) 0.56691(2) 0.02420(10) Uani 1 1 d . . . . .
Cd2 Cd 0.0000 0.73750(5) 0.2500 0.03129(13) Uani 1 2 d S T P . .
O3 O 0.22925(10) 0.7798(4) 0.26515(15) 0.0341(6) Uani 1 1 d . . . . .
C4 C 0.17734(15) 0.8287(4) 0.2388(2) 0.0258(8) Uani 1 1 d . . . . .
C3 C 0.16787(15) 0.8595(5) 0.2900(2) 0.0288(8) Uani 1 1 d . . . . .
H3 H 0.1980 0.8528 0.3472 0.035 Uiso 1 1 calc R . . . .
C2 C 0.11416(15) 0.9009(5) 0.2590(2) 0.0261(8) Uani 1 1 d . . . . .
C1 C 0.06947(15) 0.9098(5) 0.1745(2) 0.0281(8) Uani 1 1 d . . . . .
O1 O 0.3254(9) 1.293(3) 0.4539(11) 0.038(4) Uani 0.73(7) 1 d . . . A 1
C14 C 0.35823(19) 1.1742(5) 0.4928(3) 0.0366(10) Uani 1 1 d . . . . .
O2 O 0.4078(7) 1.1887(9) 0.5568(12) 0.062(6) Uani 0.73(7) 1 d . . . A 1
C11 C 0.29098(16) 0.9769(5) 0.3750(2) 0.0280(8) Uani 1 1 d . . . . .
H11 H 0.2694 1.0715 0.3407 0.034 Uiso 1 1 calc R . . . .
C10 C 0.27551(14) 0.8123(5) 0.3460(2) 0.0252(8) Uani 1 1 d . . . . .
C12 C 0.33875(17) 1.0000(4) 0.4554(2) 0.0298(9) Uani 1 1 d . . . . .
C9 C 0.30664(15) 0.6777(5) 0.3964(2) 0.0281(8) Uani 1 1 d . . . . .
H9 H 0.2949 0.5653 0.3754 0.034 Uiso 1 1 calc R . . . .
C5 C 0.13423(15) 0.8415(5) 0.1554(2) 0.0316(9) Uani 1 1 d . . . . .
H5 H 0.1414 0.8222 0.1200 0.038 Uiso 1 1 calc R . . . .
C7 C 0.10834(17) 0.9387(6) 0.3209(2) 0.0334(9) Uani 1 1 d . . . . .
C6 C 0.08116(16) 0.8822(6) 0.1240(2) 0.0347(9) Uani 1 1 d . . . . .
H6 H 0.0518 0.8918 0.0667 0.042 Uiso 1 1 calc R . . . .
C8 C 0.01073(17) 0.9458(6) 0.1356(2) 0.0348(10) Uani 1 1 d . . . . .
O4 O -0.0011(2) 0.9701(7) 0.1806(3) 0.0334(14) Uani 0.500(4) 1 d . . . B 1
O5 O 0.1198(3) 1.0692(8) 0.3536(4) 0.0424(16) Uani 0.500(4) 1 d . . . B 1
N1 N 0.35302(13) 0.6989(4) 0.47438(18) 0.0319(8) Uani 1 1 d . . . . .
C13 C 0.36863(16) 0.8578(5) 0.5026(2) 0.0337(9) Uani 1 1 d . . . . .
H13 H 0.4018 0.8743 0.5577 0.040 Uiso 1 1 calc R . . . .
O6 O 0.0914(2) 0.8042(7) 0.3378(3) 0.0324(13) Uani 0.500(4) 1 d . . . B 1
O7 O -0.0255(3) 0.9766(11) 0.0613(4) 0.0409(17) Uani 0.500(4) 1 d . . . B 1
O4A O -0.0157(2) 0.8092(8) 0.1381(3) 0.0422(16) Uani 0.500(4) 1 d . . . B 2
O7A O -0.0134(3) 1.0607(10) 0.0972(6) 0.0523(19) Uani 0.500(4) 1 d . . . B 2
O6A O 0.0623(3) 0.9680(8) 0.2979(4) 0.0407(15) Uani 0.500(4) 1 d . . . B 2
O5A O 0.1522(3) 0.9671(11) 0.3935(4) 0.054(2) Uani 0.500(4) 1 d . . . B 2
O8 O 0.0013(3) 0.5816(9) 0.1685(4) 0.0546(18) Uani 0.500(4) 1 d . U . B -1
O8A O 0.0757(3) 0.5743(9) 0.3088(4) 0.0548(19) Uani 0.500(4) 1 d . U . B 2
N2A N 0.1452(4) 0.4548(10) 0.3210(7) 0.064(2) Uani 0.500(4) 1 d . U . B 2
C15A C 0.0910(5) 0.4897(15) 0.2798(8) 0.057(3) Uani 0.500(4) 1 d . U . B 2
C17A C 0.1017(10) 0.370(3) 0.1923(12) 0.092(5) Uani 0.500(4) 1 d . U . B 2
H17A H 0.1055 0.4551 0.1627 0.110 Uiso 0.500(4) 1 calc R . . B 2
H17B H 0.0925 0.2582 0.1651 0.110 Uiso 0.500(4) 1 calc R . . B 2
C18A C 0.1540(8) 0.359(2) 0.2775(11) 0.086(4) Uani 0.500(4) 1 d . U . B 2
H18A H 0.1624 0.2389 0.2963 0.103 Uiso 0.500(4) 1 calc R . . B 2
H18B H 0.1859 0.4050 0.2841 0.103 Uiso 0.500(4) 1 calc R . . B 2
C16A C 0.0591(8) 0.421(2) 0.1933(10) 0.073(4) Uani 0.500(4) 1 d . U . B 2
H16A H 0.0354 0.3220 0.1822 0.088 Uiso 0.500(4) 1 calc R . . B 2
H16B H 0.0349 0.5100 0.1521 0.088 Uiso 0.500(4) 1 calc R . . B 2
C19A C 0.1921(6) 0.4841(18) 0.4094(9) 0.086(4) Uani 0.500(4) 1 d . U . B 2
H19A H 0.1878 0.5962 0.4244 0.129 Uiso 0.500(4) 1 calc GR . . B 2
H19B H 0.2279 0.4800 0.4216 0.129 Uiso 0.500(4) 1 calc GR . . B 2
H19C H 0.1917 0.3955 0.4406 0.129 Uiso 0.500(4) 1 calc GR . . B 2
C15 C 0.0387(6) 0.4995(15) 0.1756(9) 0.060(3) Uani 0.500(4) 1 d . U . B -1
C16 C 0.0847(8) 0.416(2) 0.2469(14) 0.090(4) Uani 0.500(4) 1 d . U . B -1
H16C H 0.0717 0.3131 0.2566 0.108 Uiso 0.500(4) 1 calc R . . B -1
H16D H 0.1033 0.4928 0.2944 0.108 Uiso 0.500(4) 1 calc R . . B -1
C17 C 0.1291(9) 0.362(3) 0.2346(15) 0.098(6) Uani 0.500(4) 1 d . U . B -1
H17C H 0.1593 0.4473 0.2574 0.117 Uiso 0.500(4) 1 calc R . . B -1
H17D H 0.1453 0.2471 0.2559 0.117 Uiso 0.500(4) 1 calc R . . B -1
C18 C 0.0881(8) 0.368(2) 0.1498(12) 0.093(4) Uani 0.500(4) 1 d . U . B -1
H18C H 0.0757 0.2497 0.1289 0.112 Uiso 0.500(4) 1 calc R . . B -1
H18D H 0.1048 0.4152 0.1282 0.112 Uiso 0.500(4) 1 calc R . . B -1
N2 N 0.0389(5) 0.4696(13) 0.1194(9) 0.082(3) Uani 0.500(4) 1 d . U . B -1
C19 C -0.0040(8) 0.5230(19) 0.0371(11) 0.102(5) Uani 0.500(4) 1 d . U . B -1
H19D H -0.0395 0.5254 0.0241 0.153 Uiso 0.500(4) 1 d R . . B -1
H19E H -0.0061 0.4448 0.0014 0.153 Uiso 0.500(4) 1 d R . . B -1
H19F H 0.0046 0.6350 0.0304 0.153 Uiso 0.500(4) 1 d R . . B -1
O2A O 0.3951(12) 1.186(2) 0.5741(14) 0.033(7) Uani 0.27(7) 1 d . . . A 2
O1A O 0.337(2) 1.304(7) 0.454(2) 0.027(8) Uani 0.27(7) 1 d . . . 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
Cd1 O1 2.48(2) . ?
Cd1 O2 2.291(9) . ?
Cd1 O4 2.390(5) 8_576 ?
Cd1 O5 2.283(6) 7_576 ?
Cd1 N1 2.321(3) 1_565 ?
Cd1 O7 2.410(7) 8_576 ?
Cd1 O4A 2.585(6) 8_576 ?
Cd1 O7A 2.319(8) 8_576 ?
Cd1 O6A 2.406(6) 7_576 ?
Cd1 O5A 2.419(7) 7_576 ?
Cd1 O2A 2.31(2) . ?
Cd1 O1A 2.34(4) . ?
Cd2 O4 2.359(5) 2 ?
Cd2 O4 2.359(5) . ?
Cd2 O6 2.238(5) . ?
Cd2 O6 2.238(5) 2 ?
Cd2 O4A 2.225(6) 2 ?
Cd2 O4A 2.225(6) . ?
Cd2 O6A 2.352(6) 2 ?
Cd2 O6A 2.352(6) . ?
Cd2 O8 2.184(6) . ?
Cd2 O8A 2.231(6) 2 ?
Cd2 O8A 2.231(6) . ?
O3 C4 1.392(4) . ?
O3 C10 1.385(4) . ?
C4 C3 1.358(5) . ?
C4 C5 1.384(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.393(5) . ?
C2 C1 1.404(5) . ?
C2 C7 1.511(6) . ?
C1 C6 1.394(5) . ?
C1 C8 1.476(6) . ?
O1 C14 1.23(2) . ?
C14 O2 1.240(10) . ?
C14 C12 1.501(5) . ?
C14 O2A 1.34(2) . ?
C14 O1A 1.21(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.378(5) . ?
C11 C12 1.378(6) . ?
C10 C9 1.366(5) . ?
C12 C13 1.384(5) . ?
C9 H9 0.9500 . ?
C9 N1 1.337(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(5) . ?
C7 O5 1.161(7) . ?
C7 O6 1.342(7) . ?
C7 O6A 1.212(7) . ?
C7 O5A 1.261(8) . ?
C6 H6 0.9500 . ?
C8 O4 1.278(7) . ?
C8 O7 1.246(7) . ?
C8 O4A 1.384(7) . ?
C8 O7A 1.119(8) . ?
O4 Cd1 2.391(5) 8_475 ?
O5 Cd1 2.283(6) 7_576 ?
N1 Cd1 2.321(3) 1_545 ?
N1 C13 1.333(5) . ?
C13 H13 0.9500 . ?
O6 Cd1 2.599(6) 7_576 ?
O7 Cd1 2.410(7) 8_475 ?
O4A Cd1 2.585(6) 8_475 ?
O7A Cd1 2.319(7) 8_475 ?
O6A Cd1 2.406(6) 7_576 ?
O5A Cd1 2.419(7) 7_576 ?
O8 C15 1.267(14) . ?
O8A C15A 1.220(15) . ?
N2A C15A 1.339(16) . ?
N2A C18A 1.38(2) . ?
N2A C19A 1.486(18) . ?
C15A C16A 1.54(2) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.47(2) . ?
C17A C16A 1.42(3) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C15 C16 1.41(2) . ?
C15 N2 1.255(17) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.65(3) . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.40(3) . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 N2 1.46(2) . ?
N2 C19 1.43(2) . ?
C19 H19D 0.9598 . ?
C19 H19E 0.9603 . ?
C19 H19F 0.9601 . ?

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 Cd1 O1 54.5(5) . . ?
O2 Cd1 O4 98.1(3) . 8_576 ?
O2 Cd1 N1 134.9(5) . 1_565 ?
O2 Cd1 O7 90.2(10) . 8_576 ?
O4 Cd1 O1 151.3(5) 8_576 . ?
O4 Cd1 O7 54.0(2) 8_576 8_576 ?
O5 Cd1 O1 94.5(6) 7_576 . ?
O5 Cd1 O2 90.1(10) 7_576 . ?
O5 Cd1 O4 93.6(2) 7_576 8_576 ?
O5 Cd1 N1 114.7(2) 7_576 1_565 ?
O5 Cd1 O7 147.2(2) 7_576 8_576 ?
N1 Cd1 O1 85.2(5) 1_565 . ?
N1 Cd1 O4 115.90(16) 1_565 8_576 ?
N1 Cd1 O7 87.3(2) 1_565 8_576 ?
N1 Cd1 O4A 82.31(15) 1_565 8_576 ?
N1 Cd1 O6A 115.99(17) 1_565 7_576 ?
N1 Cd1 O5A 87.3(2) 1_565 7_576 ?
N1 Cd1 O1A 84.1(12) 1_565 . ?
O7 Cd1 O1 112.1(6) 8_576 . ?
O7A Cd1 N1 109.0(2) 8_576 1_565 ?
O7A Cd1 O4A 52.6(2) 8_576 8_576 ?
O7A Cd1 O6A 98.8(3) 8_576 7_576 ?
O7A Cd1 O5A 151.8(3) 8_576 7_576 ?
O7A Cd1 O1A 105.9(15) 8_576 . ?
O6A Cd1 O4A 71.0(2) 7_576 8_576 ?
O6A Cd1 O5A 53.0(2) 7_576 7_576 ?
O5A Cd1 O4A 109.9(2) 7_576 8_576 ?
O2A Cd1 N1 139.7(5) . 1_565 ?
O2A Cd1 O4A 134.7(7) . 8_576 ?
O2A Cd1 O7A 89.9(11) . 8_576 ?
O2A Cd1 O6A 94.8(8) . 7_576 ?
O2A Cd1 O5A 91.9(12) . 7_576 ?
O2A Cd1 O1A 56.1(13) . . ?
O1A Cd1 O4A 147.8(13) . 8_576 ?
O1A Cd1 O6A 140.8(12) . 7_576 ?
O1A Cd1 O5A 98.4(14) . 7_576 ?
O4 Cd2 O4 78.7(3) 2 . ?
O6 Cd2 O4 80.30(19) . . ?
O6 Cd2 O4 80.30(19) 2 2 ?
O6 Cd2 O4 78.9(2) 2 . ?
O6 Cd2 O4 78.9(2) . 2 ?
O6 Cd2 O6 153.0(3) . 2 ?
O4A Cd2 O4A 150.7(3) 2 . ?
O4A Cd2 O6A 78.9(2) 2 2 ?
O4A Cd2 O6A 78.9(2) . . ?
O4A Cd2 O6A 78.7(2) . 2 ?
O4A Cd2 O6A 78.7(2) 2 . ?
O4A Cd2 O8A 98.8(2) . . ?
O4A Cd2 O8A 97.9(2) 2 . ?
O4A Cd2 O8A 98.8(2) 2 2 ?
O4A Cd2 O8A 97.9(2) . 2 ?
O6A Cd2 O6A 79.5(3) 2 . ?
O8 Cd2 O4 163.3(2) . 2 ?
O8 Cd2 O4 84.7(2) . . ?
O8 Cd2 O6 96.9(2) . . ?
O8 Cd2 O6 98.2(2) . 2 ?
O8A Cd2 O6A 164.8(2) 2 . ?
O8A Cd2 O6A 85.3(2) 2 2 ?
O8A Cd2 O6A 85.3(2) . . ?
O8A Cd2 O6A 164.8(2) . 2 ?
O8A Cd2 O8A 110.0(4) 2 . ?
C10 O3 C4 116.3(3) . . ?
C3 C4 O3 123.6(3) . . ?
C3 C4 C5 120.7(4) . . ?
C5 C4 O3 115.7(3) . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.3(3) . . ?
C2 C3 H3 119.8 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 C7 116.3(3) . . ?
C1 C2 C7 123.8(4) . . ?
C2 C1 C8 124.1(4) . . ?
C6 C1 C2 118.0(4) . . ?
C6 C1 C8 117.9(3) . . ?
C14 O1 Cd1 85.8(10) . . ?
O1 C14 Cd1 67.1(10) . . ?
O1 C14 O2 125.2(12) . . ?
O1 C14 C12 117.3(10) . . ?
O2 C14 Cd1 58.2(5) . . ?
O2 C14 C12 117.2(6) . . ?
C12 C14 Cd1 175.2(3) . . ?
O2A C14 Cd1 59.1(9) . . ?
O2A C14 C12 118.2(9) . . ?
O1A C14 Cd1 60.3(19) . . ?
O1A C14 C12 123.1(19) . . ?
O1A C14 O2A 118(2) . . ?
C14 O2 Cd1 94.4(6) . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.9(3) . . ?
C12 C11 H11 121.1 . . ?
C11 C10 O3 121.0(3) . . ?
C9 C10 O3 118.7(3) . . ?
C9 C10 C11 120.3(3) . . ?
C11 C12 C14 121.7(3) . . ?
C11 C12 C13 118.7(3) . . ?
C13 C12 C14 119.6(3) . . ?
C10 C9 H9 118.9 . . ?
N1 C9 C10 122.3(3) . . ?
N1 C9 H9 118.9 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
O5 C7 C2 123.5(5) . . ?
O5 C7 O6 122.8(5) . . ?
O6 C7 C2 113.6(4) . . ?
O6A C7 C2 119.5(4) . . ?
O6A C7 O5A 120.9(6) . . ?
O5A C7 C2 118.5(5) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 H6 119.3 . . ?
O4 C8 C1 119.0(4) . . ?
O7 C8 C1 121.0(5) . . ?
O7 C8 O4 119.2(5) . . ?
O4A C8 C1 113.3(4) . . ?
O7A C8 C1 124.4(5) . . ?
O7A C8 O4A 121.3(6) . . ?
Cd2 O4 Cd1 105.4(2) . 8_475 ?
C8 O4 Cd1 93.1(3) . 8_475 ?
C8 O4 Cd2 119.6(4) . . ?
C7 O5 Cd1 101.6(4) . 7_576 ?
C9 N1 Cd1 123.9(2) . 1_545 ?
C13 N1 Cd1 117.9(2) . 1_545 ?
C13 N1 C9 117.8(3) . . ?
C12 C13 H13 118.5 . . ?
N1 C13 C12 123.1(3) . . ?
N1 C13 H13 118.5 . . ?
Cd2 O6 Cd1 102.5(2) . 7_576 ?
C7 O6 Cd1 82.3(3) . 7_576 ?
C7 O6 Cd2 118.3(3) . . ?
C8 O7 Cd1 93.0(4) . 8_475 ?
Cd2 O4A Cd1 103.3(2) . 8_475 ?
C8 O4A Cd1 82.6(3) . 8_475 ?
C8 O4A Cd2 122.6(4) . . ?
C8 O7A Cd1 101.7(5) . 8_475 ?
Cd2 O6A Cd1 105.1(2) . 7_576 ?
C7 O6A Cd1 93.6(4) . 7_576 ?
C7 O6A Cd2 117.8(4) . . ?
C7 O5A Cd1 91.7(4) . 7_576 ?
C15 O8 Cd2 134.9(8) . . ?
C15A O8A Cd2 131.2(8) . . ?
C15A N2A C18A 113.7(13) . . ?
C15A N2A C19A 125.5(11) . . ?
C18A N2A C19A 119.8(12) . . ?
O8A C15A N2A 122.4(12) . . ?
O8A C15A C16A 131.8(13) . . ?
N2A C15A C16A 105.4(13) . . ?
H17A C17A H17B 108.6 . . ?
C18A C17A H17A 110.4 . . ?
C18A C17A H17B 110.4 . . ?
C16A C17A H17A 110.4 . . ?
C16A C17A H17B 110.4 . . ?
C16A C17A C18A 106.6(17) . . ?
N2A C18A C17A 105.6(15) . . ?
N2A C18A H18A 110.6 . . ?
N2A C18A H18B 110.6 . . ?
C17A C18A H18A 110.6 . . ?
C17A C18A H18B 110.6 . . ?
H18A C18A H18B 108.8 . . ?
C15A C16A H16A 110.8 . . ?
C15A C16A H16B 110.8 . . ?
C17A C16A C15A 104.9(16) . . ?
C17A C16A H16A 110.8 . . ?
C17A C16A H16B 110.8 . . ?
H16A C16A H16B 108.8 . . ?
N2A C19A H19A 109.5 . . ?
N2A C19A H19B 109.5 . . ?
N2A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
O8 C15 C16 124.9(14) . . ?
N2 C15 O8 125.9(15) . . ?
N2 C15 C16 109.1(15) . . ?
C15 C16 H16C 110.1 . . ?
C15 C16 H16D 110.1 . . ?
C15 C16 C17 107.9(18) . . ?
H16C C16 H16D 108.4 . . ?
C17 C16 H16C 110.1 . . ?
C17 C16 H16D 110.1 . . ?
C16 C17 H17C 113.0 . . ?
C16 C17 H17D 113.0 . . ?
H17C C17 H17D 110.4 . . ?
C18 C17 C16 93.6(17) . . ?
C18 C17 H17C 113.0 . . ?
C18 C17 H17D 113.0 . . ?
C17 C18 H18C 108.9 . . ?
C17 C18 H18D 108.9 . . ?
C17 C18 N2 113.5(16) . . ?
H18C C18 H18D 107.7 . . ?
N2 C18 H18C 108.9 . . ?
N2 C18 H18D 108.9 . . ?
C15 N2 C18 110.4(15) . . ?
C15 N2 C19 124.3(14) . . ?
C19 N2 C18 125.3(14) . . ?
N2 C19 H19D 109.6 . . ?
N2 C19 H19E 109.5 . . ?
N2 C19 H19F 109.4 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C14 O2A Cd1 91.0(13) . . ?
C14 O1A Cd1 93(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
Cd1 O1 C14 O2 -4.8(18) . . . . ?
Cd1 O1 C14 C12 -177.8(4) . . . . ?
Cd1 N1 C13 C12 -172.3(3) 1_545 . . . ?
Cd2 O8 C15 C16 34(2) . . . . ?
Cd2 O8 C15 N2 -151.6(9) . . . . ?
Cd2 O8A C15A N2A 153.0(8) . . . . ?
Cd2 O8A C15A C16A -19(2) . . . . ?
O3 C4 C3 C2 -177.2(3) . . . . ?
O3 C4 C5 C6 177.3(4) . . . . ?
O3 C10 C9 N1 177.5(4) . . . . ?
C4 O3 C10 C11 -64.3(5) . . . . ?
C4 O3 C10 C9 117.3(4) . . . . ?
C4 C3 C2 C1 0.4(6) . . . . ?
C4 C3 C2 C7 -178.0(4) . . . . ?
C4 C5 C6 C1 -0.6(6) . . . . ?
C3 C4 C5 C6 -1.3(6) . . . . ?
C3 C2 C1 C6 -2.2(6) . . . . ?
C3 C2 C1 C8 177.5(4) . . . . ?
C3 C2 C7 O5 80.5(7) . . . . ?
C3 C2 C7 O6 -96.2(5) . . . . ?
C3 C2 C7 O6A -176.7(5) . . . . ?
C3 C2 C7 O5A 15.1(7) . . . . ?
C2 C1 C6 C5 2.3(6) . . . . ?
C2 C1 C8 O4 -0.3(7) . . . . ?
C2 C1 C8 O7 169.5(6) . . . . ?
C2 C1 C8 O4A -74.6(5) . . . . ?
C2 C1 C8 O7A 116.6(8) . . . . ?
C2 C7 O5 Cd1 179.1(3) . . . 7_576 ?
C2 C7 O6 Cd1 -179.4(3) . . . 7_576 ?
C2 C7 O6 Cd2 -79.3(5) . . . . ?
C2 C7 O6A Cd1 -177.1(3) . . . 7_576 ?
C2 C7 O6A Cd2 73.7(6) . . . . ?
C2 C7 O5A Cd1 177.1(3) . . . 7_576 ?
C1 C2 C7 O5 -97.8(7) . . . . ?
C1 C2 C7 O6 85.5(5) . . . . ?
C1 C2 C7 O6A 5.0(7) . . . . ?
C1 C2 C7 O5A -163.3(6) . . . . ?
C1 C8 O4 Cd1 178.3(3) . . . 8_475 ?
C1 C8 O4 Cd2 -72.1(6) . . . . ?
C1 C8 O7 Cd1 -178.0(4) . . . 8_475 ?
C1 C8 O4A Cd1 177.9(3) . . . 8_475 ?
C1 C8 O4A Cd2 76.8(5) . . . . ?
C1 C8 O7A Cd1 -177.5(3) . . . 8_475 ?
O1 C14 O2 Cd1 5.2(19) . . . . ?
O1 C14 C12 C11 12.1(14) . . . . ?
O1 C14 C12 C13 -166.7(13) . . . . ?
C14 C12 C13 N1 177.9(4) . . . . ?
O2 C14 C12 C11 -161(2) . . . . ?
O2 C14 C12 C13 20(2) . . . . ?
C11 C10 C9 N1 -0.9(6) . . . . ?
C11 C12 C13 N1 -0.9(7) . . . . ?
C10 O3 C4 C3 -19.1(5) . . . . ?
C10 O3 C4 C5 162.3(3) . . . . ?
C10 C11 C12 C14 -178.8(4) . . . . ?
C10 C11 C12 C13 0.0(6) . . . . ?
C10 C9 N1 Cd1 172.7(3) . . . 1_545 ?
C10 C9 N1 C13 0.1(6) . . . . ?
C12 C14 O2 Cd1 178.2(4) . . . . ?
C12 C14 O2A Cd1 175.4(4) . . . . ?
C12 C14 O1A Cd1 -176.1(5) . . . . ?
C12 C11 C10 O3 -177.5(4) . . . . ?
C12 C11 C10 C9 0.9(6) . . . . ?
C9 N1 C13 C12 0.8(6) . . . . ?
C5 C4 C3 C2 1.4(6) . . . . ?
C7 C2 C1 C6 176.0(4) . . . . ?
C7 C2 C1 C8 -4.2(6) . . . . ?
C6 C1 C8 O4 179.4(4) . . . . ?
C6 C1 C8 O7 -10.8(8) . . . . ?
C6 C1 C8 O4A 105.1(5) . . . . ?
C6 C1 C8 O7A -63.7(8) . . . . ?
C8 C1 C6 C5 -177.4(4) . . . . ?
O4 C8 O7 Cd1 -8.2(6) . . . 8_475 ?
O5 C7 O6 Cd1 3.9(6) . . . 7_576 ?
O5 C7 O6 Cd2 104.0(6) . . . . ?
O6 C7 O5 Cd1 -4.5(7) . . . 7_576 ?
O7 C8 O4 Cd1 8.3(7) . . . 8_475 ?
O7 C8 O4 Cd2 118.0(6) . . . . ?
O4A C8 O7A Cd1 14.6(8) . . . 8_475 ?
O7A C8 O4A Cd1 -12.9(7) . . . 8_475 ?
O7A C8 O4A Cd2 -114.0(7) . . . . ?
O6A C7 O5A Cd1 9.1(7) . . . 7_576 ?
O5A C7 O6A Cd1 -9.1(7) . . . 7_576 ?
O5A C7 O6A Cd2 -118.3(6) . . . . ?
O8 C15 C16 C17 -168.2(13) . . . . ?
O8 C15 N2 C18 -178.5(12) . . . . ?
O8 C15 N2 C19 -1(2) . . . . ?
O8A C15A C16A C17A 165.7(14) . . . . ?
N2A C15A C16A C17A -7.3(16) . . . . ?
C15A N2A C18A C17A 16.0(17) . . . . ?
C18A N2A C15A O8A -179.5(12) . . . . ?
C18A N2A C15A C16A -5.6(15) . . . . ?
C18A C17A C16A C15A 16.5(18) . . . . ?
C16A C17A C18A N2A -19.9(18) . . . . ?
C19A N2A C15A O8A 11.6(18) . . . . ?
C19A N2A C15A C16A -174.5(11) . . . . ?
C19A N2A C18A C17A -174.4(13) . . . . ?
C15 C16 C17 C18 -22.1(19) . . . . ?
C16 C15 N2 C18 -3.0(17) . . . . ?
C16 C15 N2 C19 175.0(14) . . . . ?
C16 C17 C18 N2 20.7(19) . . . . ?
C17 C18 N2 C15 -14(2) . . . . ?
C17 C18 N2 C19 167.6(16) . . . . ?
N2 C15 C16 C17 16.2(18) . . . . ?
O2A C14 C12 C11 162(2) . . . . ?
O2A C14 C12 C13 -16(2) . . . . ?
O2A C14 O1A Cd1 14(2) . . . . ?
O1A C14 C12 C11 -7(3) . . . . ?
O1A C14 C12 C13 174(3) . . . . ?
O1A C14 O2A Cd1 -14(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
