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

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

data_e3867a_a
_database_code_depnum_ccdc_archive 'CCDC 1908303'
loop_
_audit_author_name
_audit_author_address
'Nathalie Gruber'
;CNRS-Unistra
France
;
_audit_update_record             
;
2019-04-05 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 O6'
_chemical_formula_sum            'C20 H20 O6'
_chemical_formula_weight         356.36

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.001(2)
_cell_length_b                   5.5536(5)
_cell_length_c                   21.455(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.230(2)
_cell_angle_gamma                90
_cell_volume                     1780.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    10000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.098
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10173
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.363
_diffrn_reflns_theta_max         27.462
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             3816
_reflns_number_gt                1884
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0960P)²+0.2558P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3816
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1973
_refine_ls_wR_factor_gt          0.1480
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7019(2) 0.3125(5) 0.83702(11) 0.0538(7) Uani 1 1 d . . . . .
H1 H 0.6621 0.4464 0.8454 0.065 Uiso 1 1 calc R U . . .
C2 C 0.6820(2) 0.0959(5) 0.87687(13) 0.0641(8) Uani 1 1 d . . . . .
H2A H 0.7173 -0.0405 0.8653 0.077 Uiso 1 1 calc R U . . .
H2B H 0.6193 0.0533 0.8692 0.077 Uiso 1 1 calc R U . . .
C3 C 0.7039(2) 0.1514(6) 0.94610(13) 0.0724(9) Uani 1 1 d . . . . .
H3A H 0.6631 0.2738 0.9588 0.087 Uiso 1 1 calc R U . . .
H3B H 0.6952 0.0074 0.9704 0.087 Uiso 1 1 calc R U . . .
C4 C 0.7984(3) 0.2380(6) 0.95989(14) 0.0756(10) Uani 1 1 d . . . . .
H4A H 0.8393 0.1074 0.9531 0.091 Uiso 1 1 calc R U . . .
H4B H 0.8079 0.2852 1.0035 0.091 Uiso 1 1 calc R U . . .
C5 C 0.8186(3) 0.4496(6) 0.91900(13) 0.0751(10) Uani 1 1 d . . . . .
H5A H 0.7827 0.5868 0.9293 0.090 Uiso 1 1 calc R U . . .
H5B H 0.8811 0.4935 0.9270 0.090 Uiso 1 1 calc R U . . .
C6 C 0.7984(2) 0.3876(5) 0.85067(12) 0.0551(7) Uani 1 1 d . . . . .
H6 H 0.8375 0.2558 0.8397 0.066 Uiso 1 1 calc R U . . .
O1 O 0.68651(15) 0.2399(3) 0.77242(8) 0.0628(6) Uani 1 1 d . . . . .
C7 C 0.65164(19) 0.3941(5) 0.72694(11) 0.0489(7) Uani 1 1 d . . . . .
C8 C 0.6643(2) 0.3254(5) 0.66676(12) 0.0631(8) Uani 1 1 d . . . . .
H8 H 0.6957 0.1848 0.6600 0.076 Uiso 1 1 calc R U . . .
C9 C 0.6310(2) 0.4628(5) 0.61646(13) 0.0644(9) Uani 1 1 d . . . . .
H9 H 0.6404 0.4148 0.5760 0.077 Uiso 1 1 calc R U . . .
C10 C 0.58381(19) 0.6717(5) 0.62577(12) 0.0538(7) Uani 1 1 d . . . . .
C11 C 0.5710(2) 0.7386(5) 0.68619(12) 0.0572(8) Uani 1 1 d . . . . .
H11 H 0.5387 0.8775 0.6931 0.069 Uiso 1 1 calc R U . . .
C12 C 0.60539(19) 0.6025(5) 0.73673(12) 0.0552(7) Uani 1 1 d . . . . .
H12 H 0.5973 0.6518 0.7773 0.066 Uiso 1 1 calc R U . . .
C13 C 0.5477(2) 0.8167(6) 0.57183(13) 0.0587(8) Uani 1 1 d . . . . .
O2 O 0.49686(16) 0.9925(4) 0.58162(9) 0.0741(7) Uani 1 1 d . . . . .
H2 H 0.4831 1.0631 0.5486 0.111 Uiso 1 1 calc R U . . .
O3 O 0.56773(18) 0.7625(5) 0.51765(10) 0.0939(9) Uani 1 1 d . . . . .
O4 O 0.81518(15) 0.5965(3) 0.81365(9) 0.0658(6) Uani 1 1 d . . . . .
C14 C 0.8521(2) 0.5721(5) 0.75800(12) 0.0524(7) Uani 1 1 d . . . . .
C15 C 0.9060(2) 0.3816(5) 0.74306(13) 0.0584(8) Uani 1 1 d . . . . .
H15 H 0.9197 0.2586 0.7718 0.070 Uiso 1 1 calc R U . . .
C16 C 0.9390(2) 0.3767(5) 0.68520(13) 0.0563(7) Uani 1 1 d . . . . .
H16 H 0.9744 0.2477 0.6750 0.068 Uiso 1 1 calc R U . . .
C17 C 0.92076(19) 0.5586(5) 0.64187(12) 0.0510(7) Uani 1 1 d . . . . .
C18 C 0.8688(2) 0.7512(5) 0.65816(13) 0.0581(8) Uani 1 1 d . . . . .
H18 H 0.8569 0.8770 0.6300 0.070 Uiso 1 1 calc R U . . .
C19 C 0.8344(2) 0.7581(5) 0.71587(13) 0.0581(8) Uani 1 1 d . . . . .
H19 H 0.7994 0.8877 0.7263 0.070 Uiso 1 1 calc R U . . .
C20 C 0.9557(2) 0.5393(5) 0.58051(13) 0.0559(7) Uani 1 1 d . . . . .
O5 O 0.94002(17) 0.7192(4) 0.54269(10) 0.0760(7) Uani 1 1 d . . . . .
H5 H 0.9593 0.6886 0.5090 0.114 Uiso 1 1 calc R U . . .
O6 O 0.99762(16) 0.3581(4) 0.56605(10) 0.0777(7) Uani 1 1 d . . . . .


_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
C1 O1 1.442(3) . ?
C1 C6 1.510(4) . ?
C1 C2 1.521(4) . ?
C1 H1 0.9800 . ?
C2 C3 1.523(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.501(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.513(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.509(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O4 1.441(3) . ?
C6 H6 0.9800 . ?
O1 C7 1.366(3) . ?
C7 C12 1.376(4) . ?
C7 C8 1.376(4) . ?
C8 C9 1.378(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(4) . ?
C10 C13 1.472(4) . ?
C11 C12 1.383(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O3 1.263(3) . ?
C13 O2 1.268(4) . ?
O2 H2 0.8200 . ?
O4 C14 1.368(3) . ?
C14 C19 1.382(4) . ?
C14 C15 1.387(4) . ?
C15 C16 1.378(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(4) . ?
C17 C20 1.465(4) . ?
C18 C19 1.385(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O6 1.241(3) . ?
C20 O5 1.295(3) . ?
O5 H5 0.8200 . ?

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 C1 C6 109.3(2) . . ?
O1 C1 C2 107.3(2) . . ?
C6 C1 C2 110.1(2) . . ?
O1 C1 H1 110.1 . . ?
C6 C1 H1 110.1 . . ?
C2 C1 H1 110.1 . . ?
C1 C2 C3 110.6(3) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C2 111.9(3) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 111.7(3) . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 110.7(3) . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
O4 C6 C5 108.8(2) . . ?
O4 C6 C1 109.1(2) . . ?
C5 C6 C1 110.8(2) . . ?
O4 C6 H6 109.4 . . ?
C5 C6 H6 109.4 . . ?
C1 C6 H6 109.4 . . ?
C7 O1 C1 121.9(2) . . ?
O1 C7 C12 125.7(2) . . ?
O1 C7 C8 114.8(2) . . ?
C12 C7 C8 119.4(2) . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 118.6(2) . . ?
C11 C10 C13 121.3(3) . . ?
C9 C10 C13 120.1(3) . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 119.8(3) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
O3 C13 O2 122.2(3) . . ?
O3 C13 C10 119.4(3) . . ?
O2 C13 C10 118.3(3) . . ?
C13 O2 H2 109.5 . . ?
C14 O4 C6 120.4(2) . . ?
O4 C14 C19 115.3(2) . . ?
O4 C14 C15 124.6(2) . . ?
C19 C14 C15 120.1(3) . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 121.7(3) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C18 118.4(3) . . ?
C16 C17 C20 119.1(3) . . ?
C18 C17 C20 122.6(2) . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C14 C19 C18 119.9(3) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
O6 C20 O5 122.4(3) . . ?
O6 C20 C17 121.0(3) . . ?
O5 C20 C17 116.6(3) . . ?
C20 O5 H5 109.5 . . ?

_refine_diff_density_max         0.163
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.043

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_e3543n_c
_database_code_depnum_ccdc_archive 'CCDC 1908305'
loop_
_audit_author_name
_audit_author_address
'Nathalie Gruber'
;CNRS-Unistra
France
;
_audit_update_record             
;
2019-04-05 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H26 Cd N2 O6 [+ solvent]'
_chemical_formula_sum            'C30 H26 Cd N2 O6'
_chemical_formula_weight         622.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   15.6883(18)
_cell_length_b                   11.7144(12)
_cell_length_c                   17.7770(18)
_cell_angle_alpha                90
_cell_angle_beta                 109.199(3)
_cell_angle_gamma                90
_cell_volume                     3085.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.749
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5664
_diffrn_reflns_av_unetI/netI     0.1481
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.216
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.566
_diffrn_reflns_point_group_measured_fraction_full 0.623
_reflns_number_total             5140
_reflns_number_gt                3038
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.350
_reflns_Friedel_fraction_max     0.338
_reflns_Friedel_fraction_full    0.390

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1800P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0056(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.04(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5140
_refine_ls_number_parameters     293
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1708
_refine_ls_R_factor_gt           0.1084
_refine_ls_wR_factor_ref         0.3170
_refine_ls_wR_factor_gt          0.2562
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.005

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
N1 N 0.4283(8) 0.0436(7) 0.0624(6) 0.036(3) Uani 1 1 d G . . . .
C1 C 0.4859(8) -0.0142(9) 0.1276(5) 0.036(3) Uani 1 1 d G . . . .
H1 H 0.5248 0.0274 0.1714 0.043 Uiso 1 1 calc R U . . .
C2 C 0.4868(8) -0.1328(9) 0.1289(5) 0.037(5) Uani 1 1 d G . . . .
H2 H 0.5262 -0.1723 0.1735 0.044 Uiso 1 1 calc R U . . .
C3 C 0.4299(9) -0.1937(7) 0.0649(6) 0.025(4) Uani 1 1 d G . . . .
C4 C 0.3722(9) -0.1360(9) -0.0004(5) 0.042(5) Uani 1 1 d G . . . .
H4 H 0.3333 -0.1776 -0.0441 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3714(8) -0.0173(9) -0.0016(5) 0.037(5) Uani 1 1 d G . . . .
H5 H 0.3320 0.0221 -0.0462 0.045 Uiso 1 1 calc R U . . .
Cd1 Cd 0.42075(7) 0.24170(11) 0.06191(5) 0.0361(4) Uani 1 1 d . . . . .
C7 C 0.4319(8) -0.3236(7) 0.0665(7) 0.041(4) Uani 1 1 d G . . . .
C8 C 0.5076(7) -0.3844(9) 0.1115(8) 0.041(4) Uani 1 1 d G . . . .
H8 H 0.5603 -0.3450 0.1426 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5062(7) -0.5031(9) 0.1108(7) 0.041(5) Uani 1 1 d G . . . .
H9 H 0.5580 -0.5447 0.1415 0.050 Uiso 1 1 calc R U . . .
N2 N 0.4291(8) -0.5609(7) 0.0653(6) 0.033(4) Uani 1 1 d G . . . .
C10 C 0.3535(7) -0.5000(9) 0.0204(8) 0.040(5) Uani 1 1 d G . . . .
H10 H 0.3008 -0.5395 -0.0107 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3549(7) -0.3814(9) 0.0210(8) 0.040(5) Uani 1 1 d G . . . .
H11 H 0.3031 -0.3398 -0.0097 0.048 Uiso 1 1 calc R U . . .
O1 O 0.5740(7) 0.2351(18) 0.0807(5) 0.038(2) Uani 1 1 d . . . . .
O2 O 0.6982(7) 0.2562(13) 0.0555(5) 0.038(3) Uani 1 1 d . . . . .
C12 C 0.6603(10) 0.250(2) 0.1068(7) 0.032(3) Uani 1 1 d . . . . .
C13 C 0.7080(7) 0.2637(9) 0.1900(5) 0.039(4) Uani 1 1 d G . . . .
C14 C 0.8005(7) 0.2830(12) 0.2140(7) 0.055(5) Uani 1 1 d G . . . .
H14 H 0.8300 0.2899 0.1754 0.066 Uiso 1 1 calc R U . . .
C15 C 0.8497(6) 0.2922(15) 0.2946(7) 0.065(7) Uani 1 1 d G . . . .
H15 H 0.9130 0.3054 0.3110 0.078 Uiso 1 1 calc R U . . .
C16 C 0.8065(7) 0.2820(13) 0.3511(5) 0.049(5) Uani 1 1 d DG . . . .
C17 C 0.7140(7) 0.2627(13) 0.3270(5) 0.047(6) Uani 1 1 d G . . . .
H17 H 0.6844 0.2557 0.3657 0.056 Uiso 1 1 calc R U . . .
C18 C 0.6647(5) 0.2535(12) 0.2465(6) 0.037(4) Uani 1 1 d G . . . .
H18 H 0.6015 0.2403 0.2300 0.045 Uiso 1 1 calc R U . . .
O3 O 0.8641(9) 0.2936(17) 0.4294(7) 0.078(6) Uani 1 1 d D . . . .
C19 C 0.8255(14) 0.3198(15) 0.4933(8) 0.058(6) Uani 1 1 d D . . . .
H19 H 0.7625 0.2904 0.4811 0.069 Uiso 1 1 calc R U . . .
C20 C 0.8320(14) 0.4492(15) 0.5058(9) 0.050(5) Uani 1 1 d D . . . .
H20 H 0.8944 0.4765 0.5122 0.060 Uiso 1 1 calc R U . . .
C21 C 0.8055(19) 0.4815(18) 0.5803(10) 0.082(9) Uani 1 1 d D . . . .
H21A H 0.8076 0.5654 0.5877 0.099 Uiso 1 1 calc R U . . .
H21B H 0.7435 0.4549 0.5736 0.099 Uiso 1 1 calc R U . . .
C22 C 0.8739(18) 0.4231(15) 0.6531(9) 0.074(8) Uani 1 1 d D . . . .
H22A H 0.8600 0.4431 0.7019 0.088 Uiso 1 1 calc R U . . .
H22B H 0.9356 0.4502 0.6595 0.088 Uiso 1 1 calc R U . . .
C23 C 0.8689(17) 0.2916(14) 0.6412(9) 0.079(8) Uani 1 1 d D . . . .
H23A H 0.8073 0.2643 0.6353 0.094 Uiso 1 1 calc R U . . .
H23B H 0.9118 0.2538 0.6884 0.094 Uiso 1 1 calc R U . . .
C24 C 0.8929(14) 0.2609(14) 0.5658(8) 0.064(7) Uani 1 1 d D . . . .
H24A H 0.9550 0.2866 0.5722 0.077 Uiso 1 1 calc R U . . .
H24B H 0.8900 0.1772 0.5579 0.077 Uiso 1 1 calc R U . . .
O4 O 0.2685(11) 0.0009(15) 0.4384(9) 0.064(4) Uani 1 1 d . . . . .
C25 C 0.2959(9) 0.0522(13) 0.3808(6) 0.059(6) Uani 1 1 d G . . . .
C26 C 0.2338(7) 0.0511(12) 0.3041(8) 0.053(5) Uani 1 1 d G . . . .
H26 H 0.1763 0.0167 0.2943 0.064 Uiso 1 1 calc R U . . .
C27 C 0.2559(8) 0.1003(12) 0.2418(6) 0.056(6) Uani 1 1 d G . . . .
H27 H 0.2135 0.0995 0.1894 0.068 Uiso 1 1 calc R U . . .
C28 C 0.3400(8) 0.1506(12) 0.2561(6) 0.043(4) Uani 1 1 d G . . . .
C29 C 0.4021(7) 0.1516(13) 0.3327(7) 0.057(6) Uani 1 1 d G . . . .
H29 H 0.4595 0.1860 0.3425 0.068 Uiso 1 1 calc R U . . .
C30 C 0.3800(9) 0.1025(14) 0.3951(5) 0.067(7) Uani 1 1 d G . . . .
H30 H 0.4224 0.1032 0.4475 0.080 Uiso 1 1 calc R U . . .
C31 C 0.3679(13) 0.2001(15) 0.1909(9) 0.040(4) Uani 1 1 d . . . . .
O5 O 0.4462(8) 0.2274(17) 0.2011(7) 0.047(4) Uani 1 1 d . . . . .
O6 O 0.3076(9) 0.2101(11) 0.1216(7) 0.048(3) Uani 1 1 d . . . . .


_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
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
N1 Cd1 2.324(8) . ?
C1 C2 1.3900 . ?
C1 H1 0.9500 . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 C7 1.522(9) . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
Cd1 O2 2.304(9) 2_655 ?
Cd1 N2 2.316(9) 1_565 ?
Cd1 O1 2.318(11) . ?
Cd1 O5 2.379(12) . ?
Cd1 O6 2.377(15) . ?
Cd1 O1 2.564(9) 2_655 ?
Cd1 C31 2.727(19) . ?
C7 C8 1.3900 . ?
C7 C11 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 N2 1.3900 . ?
C9 H9 0.9500 . ?
N2 C10 1.3900 . ?
N2 Cd1 2.316(8) 1_545 ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
O1 C12 1.290(18) . ?
O1 Cd1 2.564(9) 2_655 ?
O2 C12 1.243(19) . ?
O2 Cd1 2.304(9) 2_655 ?
C12 C13 1.429(14) . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 O3 1.395(12) . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
O3 C19 1.484(17) . ?
C19 C24 1.535(16) . ?
C19 C20 1.531(18) . ?
C19 H19 1.0000 . ?
C20 O4 1.42(2) 3 ?
C20 C21 1.560(18) . ?
C20 H20 1.0000 . ?
C21 C22 1.542(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.553(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.550(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O4 C20 1.42(2) 3_445 ?
O4 C25 1.372(16) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 C31 1.48(2) . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O5 1.22(2) . ?
C31 O6 1.289(18) . ?

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
C1 N1 C5 120.0 . . ?
C1 N1 Cd1 120.5(5) . . ?
C5 N1 Cd1 119.4(5) . . ?
N1 C1 C2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C7 120.4(9) . . ?
C2 C3 C7 119.6(9) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
N1 C5 H5 120.0 . . ?
O2 Cd1 N2 88.4(15) 2_655 1_565 ?
O2 Cd1 O1 128.7(4) 2_655 . ?
N2 Cd1 O1 89.0(18) 1_565 . ?
O2 Cd1 N1 95.9(4) 2_655 . ?
N2 Cd1 N1 174.2(18) 1_565 . ?
O1 Cd1 N1 85.2(6) . . ?
O2 Cd1 O5 139.2(4) 2_655 . ?
N2 Cd1 O5 93.1(18) 1_565 . ?
O1 Cd1 O5 92.1(4) . . ?
N1 Cd1 O5 86.3(5) . . ?
O2 Cd1 O6 85.1(4) 2_655 . ?
N2 Cd1 O6 101(2) 1_565 . ?
O1 Cd1 O6 145.3(4) . . ?
N1 Cd1 O6 83.5(4) . . ?
O5 Cd1 O6 54.5(4) . . ?
O2 Cd1 O1 52.1(4) 2_655 2_655 ?
N2 Cd1 O1 92.1(19) 1_565 2_655 ?
O1 Cd1 O1 76.8(3) . 2_655 ?
N1 Cd1 O1 87.4(5) . 2_655 ?
O5 Cd1 O1 167.7(4) . 2_655 ?
O6 Cd1 O1 135.0(4) . 2_655 ?
O2 Cd1 C31 113.3(5) 2_655 . ?
N2 Cd1 C31 101(2) 1_565 . ?
O1 Cd1 C31 117.4(5) . . ?
N1 Cd1 C31 81.2(5) . . ?
O5 Cd1 C31 26.6(4) . . ?
O6 Cd1 C31 28.2(4) . . ?
O1 Cd1 C31 160.6(5) 2_655 . ?
C8 C7 C11 120.0 . . ?
C8 C7 C3 122.2(10) . . ?
C11 C7 C3 117.8(10) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 N2 120.0 . . ?
C8 C9 H9 120.0 . . ?
N2 C9 H9 120.0 . . ?
C10 N2 C9 120.0 . . ?
C10 N2 Cd1 117.8(5) . 1_545 ?
C9 N2 Cd1 122.2(5) . 1_545 ?
N2 C10 C11 120.0 . . ?
N2 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C7 120.0 . . ?
C10 C11 H11 120.0 . . ?
C7 C11 H11 120.0 . . ?
C12 O1 Cd1 164.3(13) . . ?
C12 O1 Cd1 88.9(8) . 2_655 ?
Cd1 O1 Cd1 103.0(3) . 2_655 ?
C12 O2 Cd1 102.7(9) . 2_655 ?
O2 C12 O1 116.2(11) . . ?
O2 C12 C13 122.6(13) . . ?
O1 C12 C13 121.2(13) . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C12 118.3(10) . . ?
C18 C13 C12 121.6(10) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 O3 113.8(11) . . ?
C17 C16 O3 126.2(11) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C16 O3 C19 119.4(13) . . ?
O3 C19 C24 102.0(14) . . ?
O3 C19 C20 106.9(16) . . ?
C24 C19 C20 109.2(14) . . ?
O3 C19 H19 112.7 . . ?
C24 C19 H19 112.7 . . ?
C20 C19 H19 112.7 . . ?
O4 C20 C19 107.8(13) 3 . ?
O4 C20 C21 107.8(16) 3 . ?
C19 C20 C21 109.8(14) . . ?
O4 C20 H20 110.5 3 . ?
C19 C20 H20 110.5 . . ?
C21 C20 H20 110.5 . . ?
C22 C21 C20 107.4(14) . . ?
C22 C21 H21A 110.2 . . ?
C20 C21 H21A 110.2 . . ?
C22 C21 H21B 110.2 . . ?
C20 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C21 C22 C23 109.7(14) . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C22 C23 C24 109.4(13) . . ?
C22 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C19 C24 C23 109.0(13) . . ?
C19 C24 H24A 109.9 . . ?
C23 C24 H24A 109.9 . . ?
C19 C24 H24B 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C20 O4 C25 120.8(15) 3_445 . ?
O4 C25 C26 116.0(11) . . ?
O4 C25 C30 124.0(11) . . ?
C26 C25 C30 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 C31 118.0(10) . . ?
C27 C28 C31 121.9(10) . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
O5 C31 O6 120.2(17) . . ?
O5 C31 C28 121.8(13) . . ?
O6 C31 C28 118.0(17) . . ?
O5 C31 Cd1 60.6(9) . . ?
O6 C31 Cd1 60.6(10) . . ?
C28 C31 Cd1 167.3(12) . . ?
C31 O5 Cd1 92.8(9) . . ?
C31 O6 Cd1 91.2(12) . . ?

_refine_diff_density_max         1.787
_refine_diff_density_min         -1.525
_refine_diff_density_rms         0.255

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_e4507a_c
_database_code_depnum_ccdc_archive 'CCDC 1908306'
loop_
_audit_author_name
_audit_author_address
'Nathalie Gruber'
;CNRS-Unistra
France
;
_audit_update_record             
;
2019-04-05 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H25 Cd N2 O6 [+ solvent]'
_chemical_formula_sum            'C30 H25 Cd N2 O6'
_chemical_formula_weight         621.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   16.0435(14)
_cell_length_b                   11.6969(8)
_cell_length_c                   18.4980(15)
_cell_angle_alpha                90
_cell_angle_beta                 113.454(2)
_cell_angle_gamma                90
_cell_volume                     3184.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    19000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             1260
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.725
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19760
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.224
_diffrn_reflns_theta_max         30.112
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 0.934
_reflns_number_total             8357
_reflns_number_gt                6953
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_max     0.782
_reflns_Friedel_fraction_full    0.864

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2510 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(15)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8357
_refine_ls_number_parameters     274
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0789
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.198
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.002

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 0.42613(2) 0.64854(4) 0.05972(2) 0.01814(8) Uani 1 1 d . . . . .
O1 O 0.57875(18) 0.6516(6) 0.07808(15) 0.0269(6) Uani 1 1 d . . . . .
O2 O 0.7044(2) 0.6331(5) 0.05869(17) 0.0264(10) Uani 1 1 d . . . . .
C1 C 0.6633(3) 0.6338(6) 0.1043(2) 0.0197(13) Uani 1 1 d . . . . .
C2 C 0.7147(4) 0.6107(5) 0.1891(3) 0.0491(6) Uani 1 1 d . . . . .
C3 C 0.8056(4) 0.5757(6) 0.2161(3) 0.0491(6) Uani 1 1 d . . . . .
H3 H 0.8349 0.5727 0.1805 0.059 Uiso 1 1 calc R U . . .
C4 C 0.8530(4) 0.5455(6) 0.2941(3) 0.0491(6) Uani 1 1 d . . . . .
H4 H 0.9135 0.5178 0.3113 0.059 Uiso 1 1 calc R U . . .
C5 C 0.8119(4) 0.5556(6) 0.3476(3) 0.0491(6) Uani 1 1 d . . . . .
C6 C 0.7223(4) 0.5871(6) 0.3213(3) 0.0491(6) Uani 1 1 d . . . . .
H6 H 0.6929 0.5897 0.3569 0.059 Uiso 1 1 calc R U . . .
C7 C 0.6746(4) 0.6151(6) 0.2426(3) 0.0491(6) Uani 1 1 d . . . . .
H7 H 0.6129 0.6379 0.2251 0.059 Uiso 1 1 calc R U . . .
O3 O 0.8674(3) 0.5272(4) 0.4234(2) 0.0491(6) Uani 1 1 d . . . . .
C8 C 0.8296(4) 0.5042(7) 0.4818(3) 0.059(2) Uani 1 1 d . . . . .
H8 H 0.7653 0.5315 0.4620 0.071 Uiso 1 1 calc R U . . .
C9 C 0.8331(5) 0.3786(7) 0.4958(4) 0.062(2) Uani 1 1 d . . . . .
H9 H 0.8965 0.3500 0.5107 0.074 Uiso 1 1 calc R U . . .
C10 C 0.8000(6) 0.3497(7) 0.5610(4) 0.083(3) Uani 1 1 d . . . . .
H10A H 0.8047 0.2664 0.5713 0.100 Uiso 1 1 calc R U . . .
H10B H 0.7356 0.3726 0.5445 0.100 Uiso 1 1 calc R U . . .
C11 C 0.8600(7) 0.4153(8) 0.6364(4) 0.093(3) Uani 1 1 d . . . . .
H11A H 0.8389 0.3988 0.6789 0.111 Uiso 1 1 calc R U . . .
H11B H 0.9236 0.3887 0.6541 0.111 Uiso 1 1 calc R U . . .
C12 C 0.8562(7) 0.5407(7) 0.6219(4) 0.085(3) Uani 1 1 d . . . . .
H12 H 0.8377 0.5960 0.6501 0.102 Uiso 1 1 calc R U . . .
C13 C 0.8862(6) 0.5679(7) 0.5549(4) 0.075(2) Uani 1 1 d . . . . .
H13A H 0.8805 0.6511 0.5441 0.090 Uiso 1 1 calc R U . . .
H13B H 0.9509 0.5466 0.5710 0.090 Uiso 1 1 calc R U . . .
O4 O 0.7709(3) 0.3189(5) 0.4251(3) 0.0693(15) Uani 1 1 d . . . . .
C14 C 0.8032(4) 0.2818(6) 0.3699(4) 0.0524(18) Uani 1 1 d . . . . .
C15 C 0.8915(5) 0.2541(7) 0.3851(4) 0.0524(18) Uani 1 1 d . . . . .
H15 H 0.9363 0.2622 0.4372 0.088 Uiso 1 1 calc R U . . .
C16 C 0.9168(4) 0.2151(6) 0.3272(3) 0.0553(19) Uani 1 1 d . . . . .
H16 H 0.9779 0.1930 0.3395 0.066 Uiso 1 1 calc R U . . .
C17 C 0.8528(3) 0.2079(4) 0.2504(3) 0.0281(11) Uani 1 1 d . . . . .
C18 C 0.7645(4) 0.2341(6) 0.2351(4) 0.0494(17) Uani 1 1 d . . . . .
H18 H 0.7193 0.2263 0.1832 0.059 Uiso 1 1 calc R U . . .
C19 C 0.7404(4) 0.2727(6) 0.2962(4) 0.0547(19) Uani 1 1 d . . . . .
H19 H 0.6791 0.2925 0.2850 0.066 Uiso 1 1 calc R U . . .
C20 C 0.8792(3) 0.1736(3) 0.1845(3) 0.0220(13) Uani 1 1 d . . . . .
O5 O 0.8177(2) 0.1584(6) 0.11737(17) 0.0319(8) Uani 1 1 d . . . . .
O6 O 0.9620(2) 0.1667(4) 0.19738(18) 0.0253(11) Uani 1 1 d . . . . .
N1 N 0.4347(2) 0.4522(2) 0.0626(2) 0.0297(7) Uani 1 1 d G . . . .
C21 C 0.51353(19) 0.3920(3) 0.1061(2) 0.0297(7) Uani 1 1 d G . . . .
H21 H 0.5682 0.4321 0.1351 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5123(2) 0.2732(3) 0.1073(2) 0.0297(7) Uani 1 1 d G . . . .
H22 H 0.5661 0.2321 0.1370 0.036 Uiso 1 1 calc R U . . .
C23 C 0.4323(3) 0.2146(2) 0.0648(3) 0.0297(7) Uani 1 1 d G . . . .
C24 C 0.3535(2) 0.2748(3) 0.0212(2) 0.0297(7) Uani 1 1 d G . . . .
H24 H 0.2988 0.2348 -0.0078 0.036 Uiso 1 1 calc R U . . .
C25 C 0.35472(19) 0.3936(3) 0.0201(2) 0.0297(7) Uani 1 1 d G . . . .
H25 H 0.3009 0.4348 -0.0097 0.036 Uiso 1 1 calc R U . . .
N2 N 0.4322(3) 0.8479(3) 0.0604(3) 0.0189(9) Uani 1 1 d . . . . .
C26 C 0.4873(3) 0.9043(4) 0.1211(3) 0.0261(12) Uani 1 1 d . . . . .
H26 H 0.5282 0.8615 0.1643 0.031 Uiso 1 1 calc R U . . .
C27 C 0.4909(4) 1.0215(4) 0.1272(3) 0.0255(12) Uani 1 1 d . . . . .
H27 H 0.5326 1.0573 0.1736 0.031 Uiso 1 1 calc R U . . .
C28 C 0.4321(3) 1.0879(4) 0.0639(3) 0.0136(9) Uani 1 1 d . . . . .
C29 C 0.3734(4) 1.0262(4) -0.0002(3) 0.0274(12) Uani 1 1 d . . . . .
H29 H 0.3310 1.0649 -0.0448 0.033 Uiso 1 1 calc R U . . .
C30 C 0.3771(3) 0.9088(4) 0.0010(3) 0.0263(12) Uani 1 1 d . . . . .
H30 H 0.3370 0.8689 -0.0442 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.300(3) . ?
Cd1 N2 2.334(4) . ?
Cd1 O1 2.334(3) . ?
Cd1 O2 2.359(3) 2_655 ?
Cd1 O5 2.378(3) 3_455 ?
Cd1 O6 2.386(3) 3_455 ?
Cd1 O1 2.519(3) 2_655 ?
Cd1 C20 2.713(4) 3_455 ?
O1 C1 1.264(5) . ?
O1 Cd1 2.519(3) 2_655 ?
O2 C1 1.260(5) . ?
O2 Cd1 2.359(3) 2_655 ?
C1 C2 1.478(6) . ?
C2 C7 1.379(7) . ?
C2 C3 1.401(8) . ?
C3 C4 1.383(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(8) . ?
C4 H4 0.9500 . ?
C5 O3 1.369(6) . ?
C5 C6 1.373(8) . ?
C6 C7 1.388(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
O3 C8 1.460(7) . ?
C8 C9 1.490(10) . ?
C8 C13 1.493(9) . ?
C8 H8 1.0000 . ?
C9 O4 1.469(8) . ?
C9 C10 1.537(9) . ?
C9 H9 1.0000 . ?
C10 C11 1.546(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.488(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.532(11) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O4 C14 1.385(7) . ?
C14 C19 1.338(8) . ?
C14 C15 1.369(9) . ?
C15 C16 1.367(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.364(7) . ?
C17 C20 1.496(6) . ?
C18 C19 1.406(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 O5 1.254(5) . ?
C20 O6 1.255(5) . ?
C20 Cd1 2.713(4) 3_545 ?
O5 Cd1 2.378(3) 3_545 ?
O6 Cd1 2.386(3) 3_545 ?
N1 C21 1.3900 . ?
N1 C25 1.3900 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 C28 1.482(4) 1_545 ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N2 C26 1.299(6) . ?
N2 C30 1.312(6) . ?
C26 C27 1.375(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.409(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(6) . ?
C28 C23 1.482(4) 1_565 ?
C29 C30 1.374(7) . ?
C29 H29 0.9500 . ?
C30 H30 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
N1 Cd1 N2 174.60(10) . . ?
N1 Cd1 O1 87.8(2) . . ?
N2 Cd1 O1 86.8(2) . . ?
N1 Cd1 O2 88.16(16) . 2_655 ?
N2 Cd1 O2 95.81(17) . 2_655 ?
O1 Cd1 O2 128.94(10) . 2_655 ?
N1 Cd1 O5 94.9(2) . 3_455 ?
N2 Cd1 O5 89.2(2) . 3_455 ?
O1 Cd1 O5 147.81(10) . 3_455 ?
O2 Cd1 O5 83.25(10) 2_655 3_455 ?
N1 Cd1 O6 94.45(16) . 3_455 ?
N2 Cd1 O6 85.04(16) . 3_455 ?
O1 Cd1 O6 92.85(10) . 3_455 ?
O2 Cd1 O6 138.21(10) 2_655 3_455 ?
O5 Cd1 O6 54.97(10) 3_455 3_455 ?
N1 Cd1 O1 90.8(2) . 2_655 ?
N2 Cd1 O1 88.6(2) . 2_655 ?
O1 Cd1 O1 75.84(9) . 2_655 ?
O2 Cd1 O1 53.35(9) 2_655 2_655 ?
O5 Cd1 O1 136.01(10) 3_455 2_655 ?
O6 Cd1 O1 167.34(13) 3_455 2_655 ?
N1 Cd1 C20 97.07(13) . 3_455 ?
N2 Cd1 C20 84.97(14) . 3_455 ?
O1 Cd1 C20 120.30(13) . 3_455 ?
O2 Cd1 C20 110.72(13) 2_655 3_455 ?
O5 Cd1 C20 27.52(12) 3_455 3_455 ?
O6 Cd1 C20 27.55(12) 3_455 3_455 ?
O1 Cd1 C20 162.13(14) 2_655 3_455 ?
C1 O1 Cd1 163.2(4) . . ?
C1 O1 Cd1 89.0(2) . 2_655 ?
Cd1 O1 Cd1 104.13(9) . 2_655 ?
C1 O2 Cd1 96.5(3) . 2_655 ?
O2 C1 O1 120.8(4) . . ?
O2 C1 C2 119.4(4) . . ?
O1 C1 C2 119.8(4) . . ?
C7 C2 C3 118.1(5) . . ?
C7 C2 C1 122.2(5) . . ?
C3 C2 C1 119.6(5) . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.0(6) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
O3 C5 C6 126.2(5) . . ?
O3 C5 C4 114.0(5) . . ?
C6 C5 C4 119.7(5) . . ?
C5 C6 C7 119.8(6) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 121.7(5) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C5 O3 C8 120.7(4) . . ?
O3 C8 C9 108.2(5) . . ?
O3 C8 C13 107.2(6) . . ?
C9 C8 C13 111.6(6) . . ?
O3 C8 H8 109.9 . . ?
C9 C8 H8 109.9 . . ?
C13 C8 H8 109.9 . . ?
O4 C9 C8 110.4(6) . . ?
O4 C9 C10 105.7(7) . . ?
C8 C9 C10 110.7(6) . . ?
O4 C9 H9 110.0 . . ?
C8 C9 H9 110.0 . . ?
C10 C9 H9 110.0 . . ?
C9 C10 C11 108.2(7) . . ?
C9 C10 H10A 110.1 . . ?
C11 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
C11 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C12 C11 C10 111.1(6) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 110.3(6) . . ?
C11 C12 H12 124.8 . . ?
C13 C12 H12 124.8 . . ?
C8 C13 C12 110.7(7) . . ?
C8 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C14 O4 C9 119.0(5) . . ?
C19 C14 C15 119.3(6) . . ?
C19 C14 O4 115.2(6) . . ?
C15 C14 O4 125.5(6) . . ?
C16 C15 C14 121.5(6) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.6(6) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 118.9(5) . . ?
C18 C17 C20 120.0(5) . . ?
C16 C17 C20 121.1(5) . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 120.5(6) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
O5 C20 O6 122.4(4) . . ?
O5 C20 C17 118.5(4) . . ?
O6 C20 C17 119.0(4) . . ?
O5 C20 Cd1 61.2(2) . 3_545 ?
O6 C20 Cd1 61.6(2) . 3_545 ?
C17 C20 Cd1 170.6(3) . 3_545 ?
C20 O5 Cd1 91.3(3) . 3_545 ?
C20 O6 Cd1 90.9(3) . 3_545 ?
C21 N1 C25 120.0 . . ?
C21 N1 Cd1 123.48(19) . . ?
C25 N1 Cd1 116.48(18) . . ?
C22 C21 N1 120.0 . . ?
C22 C21 H21 120.0 . . ?
N1 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 C28 119.8(4) . 1_545 ?
C24 C23 C28 120.2(4) . 1_545 ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 N1 120.0 . . ?
C24 C25 H25 120.0 . . ?
N1 C25 H25 120.0 . . ?
C26 N2 C30 116.6(4) . . ?
C26 N2 Cd1 121.7(3) . . ?
C30 N2 Cd1 121.7(3) . . ?
N2 C26 C27 124.7(5) . . ?
N2 C26 H26 117.7 . . ?
C27 C26 H26 117.7 . . ?
C26 C27 C28 119.3(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 115.2(4) . . ?
C29 C28 C23 121.8(8) . 1_565 ?
C27 C28 C23 123.0(8) . 1_565 ?
C30 C29 C28 119.7(5) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
N2 C30 C29 124.5(5) . . ?
N2 C30 H30 117.7 . . ?
C29 C30 H30 117.7 . . ?

_refine_diff_density_max         1.486
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.088

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_e4527a_f
_database_code_depnum_ccdc_archive 'CCDC 1908309'
loop_
_audit_author_name
_audit_author_address
'Nathalie Gruber'
;CNRS-Unistra
France
;
_audit_update_record             
;
2019-04-05 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H32 Cd N2 O7'
_chemical_formula_sum            'C26 H32 Cd N2 O7'
_chemical_formula_weight         596.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.5475(6)
_cell_length_b                   28.4089(12)
_cell_length_c                   6.1616(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2546.46(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1500
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.906
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            146392
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.573
_diffrn_reflns_theta_max         30.283
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             7046
_reflns_number_gt                6842
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_max     0.923
_reflns_Friedel_fraction_full    0.976

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+1.0363P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2881 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7046
_refine_ls_number_parameters     331
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0491
_refine_ls_wR_factor_gt          0.0485
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.24771(2) 0.49708(2) 0.57858(2) 0.01420(4) Uani 1 1 d . . . . .
O1 O 0.25141(17) 0.59095(5) 0.6052(2) 0.0279(3) Uani 1 1 d . . . . .
O2 O 0.24620(15) 0.55098(4) 0.3005(2) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.26237(17) 0.58898(7) 0.4061(4) 0.0176(4) Uani 1 1 d . . . . .
C2 C 0.30142(16) 0.62947(7) 0.2829(4) 0.0185(4) Uani 1 1 d . . . . .
C3 C 0.3166(2) 0.67311(8) 0.3789(4) 0.0300(6) Uani 1 1 d . . . . .
H3 H 0.2952 0.6786 0.5223 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3625(2) 0.70880(8) 0.2686(5) 0.0344(6) Uani 1 1 d . . . . .
H4 H 0.3723 0.7385 0.3361 0.041 Uiso 1 1 calc R U . . .
C5 C 0.39371(18) 0.70074(7) 0.0601(4) 0.0242(5) Uani 1 1 d . . . . .
C6 C 0.3766(2) 0.65803(8) -0.0392(4) 0.0303(6) Uani 1 1 d . . . . .
H6 H 0.3969 0.6528 -0.1838 0.036 Uiso 1 1 calc R U . . .
C7 C 0.33030(18) 0.62292(7) 0.0706(4) 0.0273(5) Uani 1 1 d . . . . .
H7 H 0.3181 0.5939 -0.0002 0.033 Uiso 1 1 calc R U . . .
O3 O 0.44340(15) 0.73109(6) -0.0666(3) 0.0356(5) Uani 1 1 d . . . . .
C8 C 0.4541(2) 0.78028(7) -0.0161(4) 0.0284(6) Uani 1 1 d . . . . .
H8 H 0.4111 0.7895 0.1033 0.034 Uiso 1 1 calc R U . . .
C9 C 0.55215(19) 0.78990(8) 0.0504(4) 0.0252(5) Uani 1 1 d . . . . .
H9 H 0.5950 0.7763 -0.0599 0.030 Uiso 1 1 calc R U . . .
C10 C 0.5690(2) 0.84285(8) 0.0698(5) 0.0299(5) Uani 1 1 d . . . . .
H10A H 0.5307 0.8558 0.1886 0.036 Uiso 1 1 calc R U . . .
H10B H 0.6343 0.8486 0.1064 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5455(2) 0.86772(8) -0.1413(5) 0.0346(6) Uani 1 1 d . . . . .
H11A H 0.5867 0.8563 -0.2578 0.042 Uiso 1 1 calc R U . . .
H11B H 0.5556 0.9020 -0.1242 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4462(2) 0.85880(8) -0.2055(5) 0.0379(7) Uani 1 1 d . . . . .
H12A H 0.4331 0.8741 -0.3465 0.045 Uiso 1 1 calc R U . . .
H12B H 0.4045 0.8725 -0.0952 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4289(2) 0.80591(9) -0.2238(5) 0.0340(6) Uani 1 1 d . . . . .
H13A H 0.3632 0.8004 -0.2569 0.041 Uiso 1 1 calc R U . . .
H13B H 0.4657 0.7931 -0.3452 0.041 Uiso 1 1 calc R U . . .
O4 O 0.57218(16) 0.77037(6) 0.2598(3) 0.0381(5) Uani 1 1 d . . . . .
C14 C 0.6167(2) 0.72806(8) 0.2815(4) 0.0273(5) Uani 1 1 d . . . . .
C15 C 0.6278(2) 0.69477(8) 0.1186(4) 0.0312(6) Uani 1 1 d . . . . .
H15 H 0.6072 0.7011 -0.0248 0.037 Uiso 1 1 calc R U . . .
C16 C 0.66956(19) 0.65197(8) 0.1680(4) 0.0256(5) Uani 1 1 d . . . . .
H16 H 0.6777 0.6292 0.0568 0.031 Uiso 1 1 calc R U . . .
C17 C 0.69936(17) 0.64209(7) 0.3762(4) 0.0199(4) Uani 1 1 d . . . . .
C18 C 0.6907(2) 0.67659(8) 0.5357(4) 0.0287(6) Uani 1 1 d . . . . .
H18 H 0.7126 0.6707 0.6783 0.034 Uiso 1 1 calc R U . . .
C19 C 0.6504(2) 0.71942(9) 0.4875(4) 0.0330(6) Uani 1 1 d . . . . .
H19 H 0.6458 0.7430 0.5964 0.040 Uiso 1 1 calc R U . . .
C20 C 0.73393(16) 0.59426(7) 0.4370(4) 0.0193(5) Uani 1 1 d . . . . .
O5 O 0.73915(15) 0.56271(5) 0.2930(3) 0.0259(4) Uani 1 1 d . . . . .
O6 O 0.75163(18) 0.58582(5) 0.6332(2) 0.0243(3) Uani 1 1 d . . . . .
N1 N 0.08840(12) 0.49828(7) 0.5886(3) 0.0147(3) Uani 1 1 d . . . . .
C21 C 0.05199(16) 0.49518(9) 0.3646(3) 0.0181(4) Uani 1 1 d . . . . .
H21A H 0.0640 0.4634 0.3050 0.022 Uiso 1 1 calc R U . . .
H21B H 0.0835 0.5185 0.2711 0.022 Uiso 1 1 calc R U . . .
C22 C 0.04928(18) 0.45889(8) 0.7184(5) 0.0197(5) Uani 1 1 d . . . . .
H22A H 0.0631 0.4637 0.8742 0.024 Uiso 1 1 calc R U . . .
H22B H 0.0774 0.4288 0.6725 0.024 Uiso 1 1 calc R U . . .
C23 C 0.05509(18) 0.54301(8) 0.6844(5) 0.0194(5) Uani 1 1 d . . . . .
H23A H 0.0706 0.5695 0.5866 0.023 Uiso 1 1 calc R U . . .
H23B H 0.0860 0.5485 0.8253 0.023 Uiso 1 1 calc R U . . .
N2 N 0.41086(12) 0.49922(7) 0.5833(3) 0.0193(4) Uani 1 1 d . . . . .
C24 C 0.4463(2) 0.53939(10) 0.7135(6) 0.0288(6) Uani 1 1 d . . . . .
H24A H 0.4333 0.5340 0.8692 0.035 Uiso 1 1 calc R U . . .
H24B H 0.4151 0.5688 0.6687 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5508(2) 0.54421(10) 0.6785(5) 0.0268(6) Uani 1 1 d . . . . .
H25A H 0.5632 0.5711 0.5805 0.032 Uiso 1 1 calc R U . . .
H25B H 0.5811 0.5506 0.8192 0.032 Uiso 1 1 calc R U . . .
C26 C 0.44765(17) 0.50338(13) 0.3592(4) 0.0288(6) Uani 1 1 d . . . . .
H26A H 0.4324 0.5348 0.2997 0.035 Uiso 1 1 calc R U . . .
H26B H 0.4187 0.4793 0.2653 0.035 Uiso 1 1 calc R U . . .
O7 O 0.24996(14) 0.49726(5) 0.9491(2) 0.0282(3) Uani 1 1 d D . . . .
H7A H 0.249(3) 0.5216(8) 1.034(5) 0.058 Uiso 1 1 d D U . . .
H7B H 0.254(3) 0.4704(8) 1.010(5) 0.058 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O7 2.2830(14) . ?
Cd1 O2 2.2981(14) . ?
Cd1 N1 2.3187(17) . ?
Cd1 N2 2.3744(18) . ?
Cd1 O6 2.3789(14) 2_665 ?
Cd1 O5 2.4533(16) 2_665 ?
Cd1 C20 2.750(2) 2_665 ?
O1 C1 1.238(3) . ?
O2 C1 1.282(2) . ?
C1 C2 1.491(3) . ?
C2 C7 1.386(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9500 . ?
C5 O3 1.369(3) . ?
C5 C6 1.382(3) . ?
C6 C7 1.381(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
O3 C8 1.440(3) . ?
C8 C9 1.509(4) . ?
C8 C13 1.517(4) . ?
C8 H8 1.0000 . ?
C9 O4 1.434(3) . ?
C9 C10 1.529(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.520(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.519(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.527(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O4 C14 1.372(3) . ?
C14 C19 1.383(4) . ?
C14 C15 1.388(3) . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(3) . ?
C17 C20 1.497(3) . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 O6 1.259(3) . ?
C20 O5 1.264(3) . ?
C20 Cd1 2.751(2) 2_665 ?
O5 Cd1 2.4533(16) 2_665 ?
O6 Cd1 2.3790(14) 2_665 ?
N1 C21 1.481(3) . ?
N1 C23 1.482(3) . ?
N1 C22 1.489(3) . ?
C21 C21 1.537(5) 2_565 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.534(3) 2_565 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C22 1.534(3) 2_565 ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
N2 C25 1.476(3) 2_665 ?
N2 C26 1.485(3) . ?
N2 C24 1.487(3) . ?
C24 C25 1.541(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N2 1.476(3) 2_665 ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C26 1.535(5) 2_665 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
O7 H7A 0.87(2) . ?
O7 H7B 0.85(2) . ?

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
O7 Cd1 O2 138.08(5) . . ?
O7 Cd1 N1 89.29(7) . . ?
O2 Cd1 N1 90.03(7) . . ?
O7 Cd1 N2 88.48(7) . . ?
O2 Cd1 N2 90.08(7) . . ?
N1 Cd1 N2 176.79(5) . . ?
O7 Cd1 O6 81.99(5) . 2_665 ?
O2 Cd1 O6 139.92(5) . 2_665 ?
N1 Cd1 O6 90.86(8) . 2_665 ?
N2 Cd1 O6 91.12(8) . 2_665 ?
O7 Cd1 O5 135.86(5) . 2_665 ?
O2 Cd1 O5 85.83(5) . 2_665 ?
N1 Cd1 O5 96.16(7) . 2_665 ?
N2 Cd1 O5 87.05(7) . 2_665 ?
O6 Cd1 O5 54.25(5) 2_665 2_665 ?
O7 Cd1 C20 108.53(6) . 2_665 ?
O2 Cd1 C20 113.15(6) . 2_665 ?
N1 Cd1 C20 96.86(7) . 2_665 ?
N2 Cd1 C20 86.04(7) . 2_665 ?
O6 Cd1 C20 27.20(6) 2_665 2_665 ?
O5 Cd1 C20 27.35(6) 2_665 2_665 ?
C1 O2 Cd1 100.42(12) . . ?
O1 C1 O2 121.15(19) . . ?
O1 C1 C2 121.25(19) . . ?
O2 C1 C2 117.44(19) . . ?
C7 C2 C3 118.2(2) . . ?
C7 C2 C1 119.50(18) . . ?
C3 C2 C1 122.1(2) . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
O3 C5 C6 113.3(2) . . ?
O3 C5 C4 126.8(2) . . ?
C6 C5 C4 119.9(2) . . ?
C7 C6 C5 120.3(2) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 120.9(2) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C5 O3 C8 123.0(2) . . ?
O3 C8 C9 109.6(2) . . ?
O3 C8 C13 104.9(2) . . ?
C9 C8 C13 111.7(2) . . ?
O3 C8 H8 110.2 . . ?
C9 C8 H8 110.2 . . ?
C13 C8 H8 110.2 . . ?
O4 C9 C8 111.5(2) . . ?
O4 C9 C10 106.1(2) . . ?
C8 C9 C10 110.5(2) . . ?
O4 C9 H9 109.6 . . ?
C8 C9 H9 109.6 . . ?
C10 C9 H9 109.6 . . ?
C11 C10 C9 110.8(2) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 111.0(2) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 109.8(2) . . ?
C11 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C8 C13 C12 111.7(2) . . ?
C8 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C8 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C14 O4 C9 121.49(19) . . ?
O4 C14 C19 114.3(2) . . ?
O4 C14 C15 125.5(2) . . ?
C19 C14 C15 120.1(2) . . ?
C14 C15 C16 119.2(2) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 121.1(2) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 118.9(2) . . ?
C16 C17 C20 121.5(2) . . ?
C18 C17 C20 119.5(2) . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
O6 C20 O5 121.80(18) . . ?
O6 C20 C17 118.83(19) . . ?
O5 C20 C17 119.2(2) . . ?
O6 C20 Cd1 59.73(10) . 2_665 ?
O5 C20 Cd1 63.11(11) . 2_665 ?
C17 C20 Cd1 165.60(17) . 2_665 ?
C20 O5 Cd1 89.54(13) . 2_665 ?
C20 O6 Cd1 93.07(12) . 2_665 ?
C21 N1 C23 107.77(19) . . ?
C21 N1 C22 108.63(19) . . ?
C23 N1 C22 107.79(17) . . ?
C21 N1 Cd1 109.37(12) . . ?
C23 N1 Cd1 110.49(14) . . ?
C22 N1 Cd1 112.66(14) . . ?
N1 C21 C21 109.95(11) . 2_565 ?
N1 C21 H21A 109.7 . . ?
C21 C21 H21A 109.7 2_565 . ?
N1 C21 H21B 109.7 . . ?
C21 C21 H21B 109.7 2_565 . ?
H21A C21 H21B 108.2 . . ?
N1 C22 C23 109.4(2) . 2_565 ?
N1 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 2_565 . ?
N1 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 2_565 . ?
H22A C22 H22B 108.3 . . ?
N1 C23 C22 110.4(2) . 2_565 ?
N1 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 2_565 . ?
N1 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 2_565 . ?
H23A C23 H23B 108.1 . . ?
C25 N2 C26 107.4(2) 2_665 . ?
C25 N2 C24 107.2(2) 2_665 . ?
C26 N2 C24 108.4(2) . . ?
C25 N2 Cd1 111.19(15) 2_665 . ?
C26 N2 Cd1 110.55(13) . . ?
C24 N2 Cd1 111.89(15) . . ?
N2 C24 C25 109.6(2) . . ?
N2 C24 H24A 109.8 . . ?
C25 C24 H24A 109.8 . . ?
N2 C24 H24B 109.8 . . ?
C25 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
N2 C25 C24 110.7(2) 2_665 . ?
N2 C25 H25A 109.5 2_665 . ?
C24 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 2_665 . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
N2 C26 C26 110.34(13) . 2_665 ?
N2 C26 H26A 109.6 . . ?
C26 C26 H26A 109.6 2_665 . ?
N2 C26 H26B 109.6 . . ?
C26 C26 H26B 109.6 2_665 . ?
H26A C26 H26B 108.1 . . ?
Cd1 O7 H7A 127(2) . . ?
Cd1 O7 H7B 116(2) . . ?
H7A O7 H7B 116(3) . . ?

_refine_diff_density_max         0.496
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.052

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_e3519b_a
_database_code_depnum_ccdc_archive 'CCDC 1908307'
loop_
_audit_author_name
_audit_author_address
'Nathalie Gruber'
;CNRS-Unistra
France
;
_audit_update_record             
;
2019-04-05 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 O6'
_chemical_formula_sum            'C20 H20 O6'
_chemical_formula_weight         356.36

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.2536(5)
_cell_length_b                   7.6512(3)
_cell_length_c                   12.6769(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.093(2)
_cell_angle_gamma                90
_cell_volume                     853.16(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.103
_shelx_estimated_absorpt_T_min   0.994
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8761
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.690
_diffrn_reflns_theta_max         30.029
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_point_group_measured_fraction_full 0.903
_reflns_number_total             4095
_reflns_number_gt                3548
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.573
_reflns_Friedel_fraction_max     0.643
_reflns_Friedel_fraction_full    0.793

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1216 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         4095
_refine_ls_number_parameters     237
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.719
_refine_ls_restrained_S_all      1.719
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5274(2) 0.9658(3) 0.7738(2) 0.0265(6) Uani 1 1 d . . . . .
C2 C 0.4617(2) 1.0260(3) 0.8505(2) 0.0276(6) Uani 1 1 d . . . . .
H2 H 0.4677 1.1464 0.8696 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3866(2) 0.9108(3) 0.9000(2) 0.0273(6) Uani 1 1 d . . . . .
H3 H 0.3434 0.9516 0.9543 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3747(2) 0.7353(3) 0.8698(2) 0.0245(6) Uani 1 1 d . . . . .
C5 C 0.4458(2) 0.6734(3) 0.7957(2) 0.0277(6) Uani 1 1 d . . . . .
H5 H 0.4427 0.5523 0.7784 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5213(2) 0.7891(3) 0.7472(2) 0.0273(6) Uani 1 1 d . . . . .
H6 H 0.5690 0.7476 0.6956 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5949(2) 1.0905(3) 0.7132(2) 0.0289(6) Uani 1 1 d . . . . .
O1 O 0.58927(17) 1.2524(2) 0.73249(17) 0.0370(5) Uani 1 1 d . . . . .
O2 O 0.6538(2) 1.0282(2) 0.64344(18) 0.0439(6) Uani 1 1 d . . . . .
H2A H 0.6893 1.1099 0.6147 0.066 Uiso 1 1 calc R U . . .
O3 O 0.29324(17) 0.63474(19) 0.91992(15) 0.0293(4) Uani 1 1 d . . . . .
C8 C 0.2239(2) 0.4764(3) 0.8660(2) 0.0248(5) Uani 1 1 d . . . . .
H8 H 0.3009 0.4029 0.8460 0.030 Uiso 1 1 calc R U . . .
C9 C 0.0944(2) 0.5240(3) 0.7621(2) 0.0248(5) Uani 1 1 d . . . . .
H9 H 0.1340 0.5927 0.7098 0.030 Uiso 1 1 calc R U . . .
C10 C -0.0295(3) 0.6259(3) 0.7905(2) 0.0317(6) Uani 1 1 d . . . . .
H10A H 0.0110 0.7412 0.8212 0.038 Uiso 1 1 calc R U . . .
H10B H -0.1152 0.6461 0.7219 0.038 Uiso 1 1 calc R U . . .
C11 C -0.0871(3) 0.5297(4) 0.8741(2) 0.0371(7) Uani 1 1 d . . . . .
H11A H -0.1384 0.4206 0.8403 0.044 Uiso 1 1 calc R U . . .
H11B H -0.1626 0.6034 0.8941 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0426(3) 0.4858(3) 0.9784(2) 0.0370(7) Uani 1 1 d . . . . .
H12A H 0.0866 0.5953 1.0166 0.044 Uiso 1 1 calc R U . . .
H12B H 0.0028 0.4170 1.0294 0.044 Uiso 1 1 calc R U . . .
C13 C 0.1659(2) 0.3817(3) 0.9504(2) 0.0302(6) Uani 1 1 d . . . . .
H13A H 0.2516 0.3617 1.0190 0.036 Uiso 1 1 calc R U . . .
H13B H 0.1248 0.2663 0.9203 0.036 Uiso 1 1 calc R U . . .
O4 O 0.02482(16) 0.36490(19) 0.71016(15) 0.0289(4) Uani 1 1 d . . . . .
C14 C 0.0993(2) 0.2617(3) 0.6544(2) 0.0240(6) Uani 1 1 d . . . . .
C15 C 0.0666(2) 0.0848(3) 0.6535(2) 0.0267(6) Uani 1 1 d . . . . .
H15 H 0.0014 0.0417 0.6926 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1297(2) -0.0275(3) 0.5954(2) 0.0274(6) Uani 1 1 d . . . . .
H16 H 0.1095 -0.1492 0.5960 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2222(2) 0.0332(3) 0.5362(2) 0.0241(5) Uani 1 1 d . . . . .
C18 C 0.2529(2) 0.2116(3) 0.5366(2) 0.0272(6) Uani 1 1 d . . . . .
H18 H 0.3153 0.2548 0.4955 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1930(2) 0.3265(3) 0.5967(2) 0.0280(6) Uani 1 1 d . . . . .
H19 H 0.2158 0.4478 0.5983 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2841(2) -0.0895(3) 0.4722(2) 0.0264(6) Uani 1 1 d . . . . .
O5 O 0.26850(17) -0.2528(2) 0.48524(15) 0.0341(5) Uani 1 1 d . . . . .
O6 O 0.35075(19) -0.0279(2) 0.40612(17) 0.0354(5) Uani 1 1 d . . . . .
H6A H 0.3688 -0.1093 0.3675 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.378(3) . ?
C1 C6 1.390(3) . ?
C1 C7 1.479(3) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 O3 1.364(3) . ?
C4 C5 1.386(3) . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.267(3) . ?
C7 O2 1.268(3) . ?
O2 H2A 0.8400 . ?
O3 C8 1.440(3) . ?
C8 C13 1.521(3) . ?
C8 C9 1.525(3) . ?
C8 H8 1.0000 . ?
C9 O4 1.437(3) . ?
C9 C10 1.519(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.517(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.522(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.521(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O4 C14 1.379(3) . ?
C14 C15 1.387(3) . ?
C14 C19 1.388(3) . ?
C15 C16 1.375(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(3) . ?
C17 C20 1.469(3) . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 O5 1.274(3) . ?
C20 O6 1.275(3) . ?
O6 H6A 0.8400 . ?

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
C2 C1 C6 120.2(2) . . ?
C2 C1 C7 120.1(2) . . ?
C6 C1 C7 119.6(2) . . ?
C1 C2 C3 120.0(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
O3 C4 C5 124.7(2) . . ?
O3 C4 C3 115.1(2) . . ?
C5 C4 C3 120.2(2) . . ?
C6 C5 C4 119.6(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
O1 C7 O2 123.7(2) . . ?
O1 C7 C1 118.8(2) . . ?
O2 C7 C1 117.5(2) . . ?
C7 O2 H2A 109.5 . . ?
C4 O3 C8 118.85(19) . . ?
O3 C8 C13 105.6(2) . . ?
O3 C8 C9 108.90(17) . . ?
C13 C8 C9 111.56(17) . . ?
O3 C8 H8 110.2 . . ?
C13 C8 H8 110.2 . . ?
C9 C8 H8 110.2 . . ?
O4 C9 C10 106.24(16) . . ?
O4 C9 C8 108.27(17) . . ?
C10 C9 C8 111.5(2) . . ?
O4 C9 H9 110.3 . . ?
C10 C9 H9 110.3 . . ?
C8 C9 H9 110.3 . . ?
C11 C10 C9 111.8(2) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 111.13(18) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C11 111.1(2) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C8 C13 C12 111.64(19) . . ?
C8 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C8 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C14 O4 C9 119.70(15) . . ?
O4 C14 C15 114.85(19) . . ?
O4 C14 C19 124.0(2) . . ?
C15 C14 C19 121.0(2) . . ?
C16 C15 C14 119.1(2) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 121.3(2) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C18 119.1(2) . . ?
C16 C17 C20 119.9(2) . . ?
C18 C17 C20 121.0(2) . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 119.0(2) . . ?
C18 C19 H19 120.5 . . ?
C14 C19 H19 120.5 . . ?
O5 C20 O6 123.0(2) . . ?
O5 C20 C17 118.4(2) . . ?
O6 C20 C17 118.6(2) . . ?
C20 O6 H6A 109.5 . . ?

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.048

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_e3533A_a
_database_code_depnum_ccdc_archive 'CCDC 1908304'
loop_
_audit_author_name
_audit_author_address
'Nathalie Gruber'
;CNRS-Unistra
France
;
_audit_update_record             
;
2019-04-05 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 O6'
_chemical_formula_sum            'C20 H20 O6'
_chemical_formula_weight         356.36

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.2808(5)
_cell_length_b                   7.6511(3)
_cell_length_c                   12.6946(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.142(2)
_cell_angle_gamma                90
_cell_volume                     856.61(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3371
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      29.88


_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7396
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.688
_diffrn_reflns_theta_max         30.012
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.747
_diffrn_reflns_point_group_measured_fraction_full 0.832
_reflns_number_total             3730
_reflns_number_gt                3328
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.501
_reflns_Friedel_fraction_max     0.536
_reflns_Friedel_fraction_full    0.664

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0777P)²+0.0296P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1033 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

_chemical_absolute_configuration rmad
_refine_ls_number_reflns         3730
_refine_ls_number_parameters     236
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3738(2) 0.2632(3) 0.86989(16) 0.0257(5) Uani 1 1 d . . . . .
C2 C 0.4454(3) 0.3268(3) 0.79572(18) 0.0288(5) Uani 1 1 d . . . . .
H2 H 0.4424 0.4478 0.7784 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5209(3) 0.2102(4) 0.74787(19) 0.0292(5) Uani 1 1 d . . . . .
H3 H 0.5690 0.2517 0.6967 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5270(2) 0.0346(3) 0.77357(18) 0.0270(5) Uani 1 1 d . . . . .
C5 C 0.4606(2) -0.0262(3) 0.85156(18) 0.0284(5) Uani 1 1 d . . . . .
H5 H 0.4673 -0.1465 0.8711 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3854(3) 0.0885(3) 0.90019(19) 0.0290(5) Uani 1 1 d . . . . .
H6 H 0.3418 0.0478 0.9542 0.035 Uiso 1 1 calc R U . . .
C7 C 0.5950(2) -0.0910(4) 0.71451(18) 0.0291(5) Uani 1 1 d . . . . .
O1 O 0.6542(2) -0.0288(3) 0.64423(17) 0.0468(5) Uani 1 1 d . . . . .
H1 H 0.6893 -0.1108 0.6156 0.070 Uiso 1 1 calc R U . . .
O2 O 0.5889(2) -0.2522(3) 0.73295(16) 0.0390(4) Uani 1 1 d . . . . .
O3 O 0.29251(19) 0.3654(2) 0.91965(12) 0.0293(4) Uani 1 1 d . . . . .
C8 C 0.2234(2) 0.5233(3) 0.86628(17) 0.0255(4) Uani 1 1 d . . . . .
H8 H 0.3003 0.5967 0.8464 0.031 Uiso 1 1 calc R U . . .
C9 C 0.0936(2) 0.4766(3) 0.76163(17) 0.0249(4) Uani 1 1 d . . . . .
H9 H 0.1332 0.4082 0.7094 0.030 Uiso 1 1 calc R U . . .
C10 C -0.0296(3) 0.3734(4) 0.79010(18) 0.0327(5) Uani 1 1 d . . . . .
H10A H 0.0113 0.2583 0.8208 0.039 Uiso 1 1 calc R U . . .
H10B H -0.1152 0.3528 0.7217 0.039 Uiso 1 1 calc R U . . .
C11 C -0.0872(3) 0.4699(4) 0.8740(2) 0.0375(6) Uani 1 1 d . . . . .
H11A H -0.1624 0.3963 0.8940 0.045 Uiso 1 1 calc R U . . .
H11B H -0.1383 0.5791 0.8403 0.045 Uiso 1 1 calc R U . . .
C12 C 0.0430(3) 0.5140(4) 0.9787(2) 0.0374(6) Uani 1 1 d . . . . .
H12A H 0.0034 0.5826 1.0299 0.045 Uiso 1 1 calc R U . . .
H12B H 0.0872 0.4046 1.0168 0.045 Uiso 1 1 calc R U . . .
C13 C 0.1658(3) 0.6187(4) 0.95040(19) 0.0314(5) Uani 1 1 d . . . . .
H13A H 0.1243 0.7338 0.9199 0.038 Uiso 1 1 calc R U . . .
H13B H 0.2513 0.6394 1.0188 0.038 Uiso 1 1 calc R U . . .
O4 O 0.02499(18) 0.6352(2) 0.71020(13) 0.0298(4) Uani 1 1 d . . . . .
C14 C 0.0995(2) 0.7373(3) 0.65431(16) 0.0247(5) Uani 1 1 d . . . . .
C15 C 0.1935(3) 0.6726(4) 0.59693(18) 0.0282(5) Uani 1 1 d . . . . .
H15 H 0.2163 0.5514 0.5985 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2541(2) 0.7887(3) 0.53687(17) 0.0277(5) Uani 1 1 d . . . . .
H16 H 0.3171 0.7459 0.4963 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2228(2) 0.9662(3) 0.53618(17) 0.0260(5) Uani 1 1 d . . . . .
C18 C 0.1297(3) 1.0282(3) 0.59506(18) 0.0284(5) Uani 1 1 d . . . . .
H18 H 0.1091 1.1498 0.5952 0.034 Uiso 1 1 calc R U . . .
C19 C 0.0670(3) 0.9150(3) 0.65337(18) 0.0278(5) Uani 1 1 d . . . . .
H19 H 0.0022 0.9579 0.6925 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2852(2) 1.0891(3) 0.47220(18) 0.0278(5) Uani 1 1 d . . . . .
O5 O 0.2686(2) 1.2518(2) 0.48456(14) 0.0355(4) Uani 1 1 d . . . . .
O6 O 0.3509(2) 1.0276(3) 0.40583(15) 0.0369(4) Uani 1 1 d . . . . .
H6A H 0.3720 1.1095 0.3691 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O3 1.370(3) . ?
C1 C6 1.386(4) . ?
C1 C2 1.398(3) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(3) . ?
C4 C7 1.476(3) . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O2 1.260(3) . ?
C7 O1 1.276(3) . ?
O1 H1 0.8400 . ?
O3 C8 1.435(3) . ?
C8 C13 1.521(3) . ?
C8 C9 1.532(3) . ?
C8 H8 1.0000 . ?
C9 O4 1.430(3) . ?
C9 C10 1.523(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.523(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.530(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.525(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O4 C14 1.377(3) . ?
C14 C15 1.390(3) . ?
C14 C19 1.392(4) . ?
C15 C16 1.397(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(3) . ?
C17 C20 1.474(3) . ?
C18 C19 1.381(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 O5 1.270(3) . ?
C20 O6 1.274(3) . ?
O6 H6A 0.8400 . ?

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
O3 C1 C6 115.4(2) . . ?
O3 C1 C2 123.9(2) . . ?
C6 C1 C2 120.7(2) . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 C7 120.4(2) . . ?
C5 C4 C7 119.7(2) . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
O2 C7 O1 123.3(2) . . ?
O2 C7 C4 119.5(2) . . ?
O1 C7 C4 117.2(2) . . ?
C7 O1 H1 109.5 . . ?
C1 O3 C8 119.49(17) . . ?
O3 C8 C13 106.00(18) . . ?
O3 C8 C9 109.15(19) . . ?
C13 C8 C9 111.54(18) . . ?
O3 C8 H8 110.0 . . ?
C13 C8 H8 110.0 . . ?
C9 C8 H8 110.0 . . ?
O4 C9 C10 106.75(18) . . ?
O4 C9 C8 108.41(19) . . ?
C10 C9 C8 111.17(18) . . ?
O4 C9 H9 110.1 . . ?
C10 C9 H9 110.1 . . ?
C8 C9 H9 110.1 . . ?
C9 C10 C11 111.5(2) . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 111.2(2) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C11 110.91(19) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C8 C13 C12 111.4(2) . . ?
C8 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C8 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C14 O4 C9 119.52(17) . . ?
O4 C14 C15 124.5(2) . . ?
O4 C14 C19 114.6(2) . . ?
C15 C14 C19 120.9(2) . . ?
C14 C15 C16 119.0(2) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.6(2) . . ?
C16 C17 C20 120.7(2) . . ?
C18 C17 C20 119.6(2) . . ?
C19 C18 C17 120.7(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 119.4(2) . . ?
C18 C19 H19 120.3 . . ?
C14 C19 H19 120.3 . . ?
O5 C20 O6 123.1(2) . . ?
O5 C20 C17 118.3(2) . . ?
O6 C20 C17 118.6(2) . . ?
C20 O6 H6A 109.5 . . ?

_refine_diff_density_max         0.316
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.045

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_e3541b
_database_code_depnum_ccdc_archive 'CCDC 1908308'
loop_
_audit_author_name
_audit_author_address
'Nathalie Gruber'
;CNRS-Unistra
France
;
_audit_update_record             
;
2019-04-05 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H32 Cd N2 O7'
_chemical_formula_sum            'C26 H32 Cd N2 O7'
_chemical_formula_weight         596.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, z'

_cell_length_a                   14.5483(5)
_cell_length_b                   28.4278(12)
_cell_length_c                   6.1660(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2550.11(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    27000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.904
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37014
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.433
_diffrn_reflns_theta_max         30.037
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7439
_reflns_number_gt                6637
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+0.5291P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2633 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7439
_refine_ls_number_parameters     331
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0589
_refine_ls_wR_factor_gt          0.0559
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.24775(2) 0.49707(2) 0.42142(3) 0.01456(5) Uani 1 1 d . . . . .
O1 O 0.26080(16) 0.43721(6) 0.7066(3) 0.0267(4) Uani 1 1 d . . . . .
O2 O 0.2481(2) 0.41403(5) 0.3666(3) 0.0239(4) Uani 1 1 d . . . . .
C1 C 0.26592(19) 0.40561(8) 0.5627(5) 0.0198(6) Uani 1 1 d . . . . .
C2 C 0.30040(18) 0.35781(8) 0.6239(5) 0.0206(6) Uani 1 1 d . . . . .
C3 C 0.3302(2) 0.34803(9) 0.8318(5) 0.0256(6) Uani 1 1 d . . . . .
H3 H 0.3220 0.3708 0.9429 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3723(2) 0.30521(9) 0.8812(5) 0.0315(7) Uani 1 1 d . . . . .
H4 H 0.3933 0.2990 1.0242 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3831(2) 0.27186(9) 0.7184(5) 0.0276(6) Uani 1 1 d . . . . .
C6 C 0.3498(2) 0.28048(10) 0.5129(5) 0.0335(7) Uani 1 1 d . . . . .
H6 H 0.3546 0.2570 0.4040 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3092(2) 0.32338(9) 0.4649(5) 0.0284(7) Uani 1 1 d . . . . .
H7 H 0.2873 0.3293 0.3223 0.034 Uiso 1 1 calc R U . . .
O3 O 0.42797(17) 0.22962(7) 0.7398(4) 0.0379(6) Uani 1 1 d . . . . .
C8 C 0.4474(2) 0.20999(9) 0.9499(5) 0.0252(6) Uani 1 1 d . . . . .
H8 H 0.4044 0.2236 1.0599 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4312(2) 0.15720(8) 0.9300(6) 0.0305(7) Uani 1 1 d . . . . .
H9A H 0.4696 0.1444 0.8113 0.037 Uiso 1 1 calc R U . . .
H9B H 0.3659 0.1513 0.8933 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4548(2) 0.13212(9) 1.1416(6) 0.0338(7) Uani 1 1 d . . . . .
H10A H 0.4136 0.1434 1.2582 0.041 Uiso 1 1 calc R U . . .
H10B H 0.4449 0.0979 1.1240 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5540(2) 0.14112(9) 1.2056(6) 0.0380(8) Uani 1 1 d . . . . .
H11A H 0.5956 0.1275 1.0954 0.046 Uiso 1 1 calc R U . . .
H11B H 0.5671 0.1258 1.3465 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5711(2) 0.19405(9) 1.2238(6) 0.0342(7) Uani 1 1 d . . . . .
H12A H 0.5342 0.2069 1.3451 0.041 Uiso 1 1 calc R U . . .
H12B H 0.6367 0.1996 1.2570 0.041 Uiso 1 1 calc R U . . .
C13 C 0.5459(2) 0.21969(8) 1.0164(5) 0.0290(7) Uani 1 1 d . . . . .
H13 H 0.5889 0.2105 0.8971 0.035 Uiso 1 1 calc R U . . .
O4 O 0.44329(16) 0.73113(6) 1.0668(4) 0.0351(5) Uani 1 1 d . . . . .
C14 C 0.3934(2) 0.70069(8) 0.9399(5) 0.0257(6) Uani 1 1 d . . . . .
C15 C 0.3767(2) 0.65793(9) 1.0395(5) 0.0311(7) Uani 1 1 d . . . . .
H15 H 0.3972 0.6526 1.1837 0.037 Uiso 1 1 calc R U . . .
C16 C 0.3303(2) 0.62299(8) 0.9289(5) 0.0281(6) Uani 1 1 d . . . . .
H16 H 0.3180 0.5940 0.9995 0.034 Uiso 1 1 calc R U . . .
C17 C 0.30128(18) 0.62951(8) 0.7172(5) 0.0188(5) Uani 1 1 d . . . . .
C18 C 0.3164(2) 0.67305(9) 0.6210(5) 0.0305(7) Uani 1 1 d . . . . .
H18 H 0.2950 0.6785 0.4777 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3623(2) 0.70871(9) 0.7310(6) 0.0345(7) Uani 1 1 d . . . . .
H19 H 0.3723 0.7383 0.6634 0.041 Uiso 1 1 calc R U . . .
C20 C 0.26223(19) 0.58902(7) 0.5933(4) 0.0172(5) Uani 1 1 d . . . . .
O5 O 0.24621(16) 0.55103(5) 0.6993(3) 0.0222(4) Uani 1 1 d . . . . .
O6 O 0.25159(19) 0.59098(6) 0.3942(3) 0.0277(4) Uani 1 1 d . . . . .
N3 N 0.41092(13) 0.49920(8) 0.4168(4) 0.0188(4) Uani 1 1 d . . . . .
C21 C 0.4459(2) 0.53935(11) 0.2879(7) 0.0292(8) Uani 1 1 d . . . . .
H21A H 0.4150 0.5687 0.3345 0.035 Uiso 1 1 calc R U . . .
H21B H 0.4321 0.5342 0.1324 0.035 Uiso 1 1 calc R U . . .
C22 C 0.4491(2) 0.45579(11) 0.3199(7) 0.0267(8) Uani 1 1 d D . . . .
H22A H 0.4193 0.4498 0.1782 0.032 Uiso 1 1 calc DR U . . .
H22B H 0.4360 0.4287 0.4160 0.032 Uiso 1 1 calc DR U . . .
C23 C 0.44742(18) 0.50335(14) 0.6406(5) 0.0288(7) Uani 1 1 d . . . . .
H23A H 0.4185 0.4792 0.7342 0.035 Uiso 1 1 calc R U . . .
H23B H 0.4320 0.5347 0.7001 0.035 Uiso 1 1 calc R U . . .
N4 N 0.08845(13) 0.49833(7) 0.4114(3) 0.0146(4) Uani 1 1 d . . . . .
C24 C 0.05196(17) 0.49510(10) 0.6354(4) 0.0185(5) Uani 1 1 d . . . . .
H24A H 0.0836 0.5183 0.7293 0.022 Uiso 1 1 calc R U . . .
H24B H 0.0638 0.4633 0.6944 0.022 Uiso 1 1 calc R U . . .
C25 C 0.04962(19) 0.45899(9) 0.2815(6) 0.0204(6) Uani 1 1 d . . . . .
H25A H 0.0777 0.4289 0.3277 0.025 Uiso 1 1 calc R U . . .
H25B H 0.0637 0.4638 0.1260 0.025 Uiso 1 1 calc R U . . .
C26 C 0.05508(19) 0.54302(9) 0.3144(6) 0.0187(7) Uani 1 1 d . . . . .
H26A H 0.0857 0.5483 0.1731 0.022 Uiso 1 1 calc R U . . .
H26B H 0.0707 0.5696 0.4110 0.022 Uiso 1 1 calc R U . . .
O7 O 0.25018(15) 0.49726(5) 0.0506(3) 0.0282(4) Uani 1 1 d . . . . .
H7A H 0.249(3) 0.5199(14) -0.039(7) 0.058 Uiso 1 1 d . U . . .
H7B H 0.255(3) 0.4732(14) -0.018(6) 0.058 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O7 2.2869(18) . ?
Cd1 O5 2.3000(16) . ?
Cd1 N4 2.3186(18) . ?
Cd1 N3 2.3748(19) . ?
Cd1 O2 2.3847(15) . ?
Cd1 O1 2.4544(18) . ?
Cd1 C1 2.755(2) . ?
O1 C1 1.265(3) . ?
O2 C1 1.259(3) . ?
C1 C2 1.497(3) . ?
C2 C3 1.382(4) . ?
C2 C7 1.391(4) . ?
C3 C4 1.396(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 O3 1.373(3) . ?
C5 C6 1.378(4) . ?
C6 C7 1.387(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
O3 C8 1.439(3) . ?
C8 C13 1.516(4) . ?
C8 C9 1.524(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.526(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.517(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.529(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.517(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O4 1.441(3) 4_665 ?
C13 H13 1.0000 . ?
O4 C14 1.374(3) . ?
O4 C13 1.441(3) 4_665 ?
C14 C15 1.383(4) . ?
C14 C19 1.384(4) . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(3) . ?
C17 C20 1.494(3) . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 O6 1.239(3) . ?
C20 O5 1.284(3) . ?
N3 C22 1.479(4) . ?
N3 C21 1.481(4) . ?
N3 C23 1.483(4) . ?
C21 C22 1.547(4) 4_665 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C21 1.547(4) 4_665 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C23 1.542(5) 4_665 ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
N4 C24 1.482(3) . ?
N4 C26 1.486(3) . ?
N4 C25 1.487(3) . ?
C24 C24 1.537(5) 4_565 ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.538(4) 4_565 ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C25 1.538(4) 4_565 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
O7 H7A 0.85(4) . ?
O7 H7B 0.81(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Cd1 O5 138.03(6) . . ?
O7 Cd1 N4 89.36(8) . . ?
O5 Cd1 N4 89.98(8) . . ?
O7 Cd1 N3 88.42(8) . . ?
O5 Cd1 N3 90.10(8) . . ?
N4 Cd1 N3 176.77(6) . . ?
O7 Cd1 O2 81.99(6) . . ?
O5 Cd1 O2 139.98(6) . . ?
N4 Cd1 O2 90.79(9) . . ?
N3 Cd1 O2 91.22(9) . . ?
O7 Cd1 O1 135.80(6) . . ?
O5 Cd1 O1 85.95(6) . . ?
N4 Cd1 O1 96.14(7) . . ?
N3 Cd1 O1 87.08(8) . . ?
O2 Cd1 O1 54.20(6) . . ?
O7 Cd1 C1 108.48(7) . . ?
O5 Cd1 C1 113.26(7) . . ?
N4 Cd1 C1 96.83(8) . . ?
N3 Cd1 C1 86.10(8) . . ?
O2 Cd1 C1 27.16(7) . . ?
O1 Cd1 C1 27.34(7) . . ?
C1 O1 Cd1 89.66(15) . . ?
C1 O2 Cd1 93.01(14) . . ?
O2 C1 O1 121.8(2) . . ?
O2 C1 C2 118.9(2) . . ?
O1 C1 C2 119.2(3) . . ?
O2 C1 Cd1 59.83(11) . . ?
O1 C1 Cd1 63.00(12) . . ?
C2 C1 Cd1 165.63(19) . . ?
C3 C2 C7 118.9(2) . . ?
C3 C2 C1 121.5(2) . . ?
C7 C2 C1 119.5(3) . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
O3 C5 C6 114.2(3) . . ?
O3 C5 C4 125.5(3) . . ?
C6 C5 C4 120.2(2) . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C2 120.5(3) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C5 O3 C8 121.3(2) . . ?
O3 C8 C13 111.0(2) . . ?
O3 C8 C9 106.2(2) . . ?
C13 C8 C9 110.3(2) . . ?
O3 C8 H8 109.7 . . ?
C13 C8 H8 109.7 . . ?
C9 C8 H8 109.7 . . ?
C8 C9 C10 110.9(3) . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 111.0(3) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 109.8(2) . . ?
C10 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C13 C12 C11 111.8(3) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
O4 C13 C8 109.7(2) 4_665 . ?
O4 C13 C12 105.0(3) 4_665 . ?
C8 C13 C12 111.6(2) . . ?
O4 C13 H13 110.1 4_665 . ?
C8 C13 H13 110.1 . . ?
C12 C13 H13 110.1 . . ?
C14 O4 C13 123.1(2) . 4_665 ?
O4 C14 C15 113.2(3) . . ?
O4 C14 C19 126.8(2) . . ?
C15 C14 C19 120.1(3) . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.2(2) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C18 118.2(2) . . ?
C16 C17 C20 119.7(2) . . ?
C18 C17 C20 121.9(3) . . ?
C17 C18 C19 121.1(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C18 119.4(3) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
O6 C20 O5 121.3(2) . . ?
O6 C20 C17 121.3(2) . . ?
O5 C20 C17 117.2(2) . . ?
C20 O5 Cd1 100.36(15) . . ?
C22 N3 C21 107.3(2) . . ?
C22 N3 C23 107.9(3) . . ?
C21 N3 C23 108.3(3) . . ?
C22 N3 Cd1 111.02(16) . . ?
C21 N3 Cd1 111.71(16) . . ?
C23 N3 Cd1 110.41(15) . . ?
N3 C21 C22 109.9(3) . 4_665 ?
N3 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 4_665 . ?
N3 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 4_665 . ?
H21A C21 H21B 108.2 . . ?
N3 C22 C21 110.3(3) . 4_665 ?
N3 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 4_665 . ?
N3 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 4_665 . ?
H22A C22 H22B 108.1 . . ?
N3 C23 C23 110.21(14) . 4_665 ?
N3 C23 H23A 109.6 . . ?
C23 C23 H23A 109.6 4_665 . ?
N3 C23 H23B 109.6 . . ?
C23 C23 H23B 109.6 4_665 . ?
H23A C23 H23B 108.1 . . ?
C24 N4 C26 108.1(2) . . ?
C24 N4 C25 108.6(2) . . ?
C26 N4 C25 107.6(2) . . ?
C24 N4 Cd1 109.41(14) . . ?
C26 N4 Cd1 110.52(15) . . ?
C25 N4 Cd1 112.48(15) . . ?
N4 C24 C24 109.94(13) . 4_565 ?
N4 C24 H24A 109.7 . . ?
C24 C24 H24A 109.7 4_565 . ?
N4 C24 H24B 109.7 . . ?
C24 C24 H24B 109.7 4_565 . ?
H24A C24 H24B 108.2 . . ?
N4 C25 C26 109.5(3) . 4_565 ?
N4 C25 H25A 109.8 . . ?
C26 C25 H25A 109.8 4_565 . ?
N4 C25 H25B 109.8 . . ?
C26 C25 H25B 109.8 4_565 . ?
H25A C25 H25B 108.2 . . ?
N4 C26 C25 110.2(2) . 4_565 ?
N4 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 4_565 . ?
N4 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 4_565 . ?
H26A C26 H26B 108.1 . . ?
Cd1 O7 H7A 131(3) . . ?
Cd1 O7 H7B 122(3) . . ?
H7A O7 H7B 108(4) . . ?

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.059

_shelxl_version_number           2014/6

