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

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

data_qf2_a
_database_code_depnum_ccdc_archive 'CCDC 1585536'
_audit_update_record             
;
2018-07-28 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H20 Cd N4 O8'
_chemical_formula_sum            'C34 H20 Cd N4 O8'
_chemical_formula_weight         724.94

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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.0496(10)
_cell_length_b                   8.0270(4)
_cell_length_c                   20.6646(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.2210(10)
_cell_angle_gamma                90
_cell_volume                     2926.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5571
_cell_measurement_theta_min      0.821
_cell_measurement_theta_max      0.921

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   0.239
_exptl_transmission_factor_max   0.542
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.810
_shelx_estimated_absorpt_T_min   0.198
_shelx_estimated_absorpt_T_max   0.492
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean graphite
_diffrn_reflns_number            18055
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.362
_diffrn_reflns_theta_max         26.172
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5845
_reflns_number_gt                4630
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0326P)²+0.4722P] 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         5845
_refine_ls_number_parameters     424
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.20111(2) 0.03675(2) 0.53383(2) 0.03806(8) Uani 1 1 d . U . . .
O1 O 0.15992(12) -0.2253(2) 0.56975(12) 0.0584(6) Uani 1 1 d . U . . .
O2 O 0.09533(11) -0.1051(3) 0.47978(13) 0.0644(6) Uani 1 1 d . . . . .
O3 O 0.30001(10) -0.0881(2) 0.49675(11) 0.0519(5) Uani 1 1 d . . . . .
O4 O 0.33275(10) 0.1253(3) 0.56298(10) 0.0533(5) Uani 1 1 d . . . . .
O5 O 0.18005(12) 1.0256(2) 0.35936(13) 0.0633(6) Uani 1 1 d . . . . .
O6 O 0.26804(12) 0.5372(2) 0.29703(11) 0.0537(5) Uani 1 1 d . . . . .
O7 O 0.61199(13) 0.9313(3) 0.27641(13) 0.0769(7) Uani 1 1 d . . . . .
O8 O 0.53541(13) 1.3995(3) 0.36675(14) 0.0769(7) Uani 1 1 d . . . . .
N1 N 0.17781(12) 0.2828(2) 0.47675(12) 0.0392(5) Uani 1 1 d . . . . .
N2 N 0.22791(12) 0.7768(3) 0.33606(11) 0.0405(5) Uani 1 1 d . . . . .
N3 N 0.57596(13) 1.1596(4) 0.32659(13) 0.0568(7) Uani 1 1 d . . . . .
N4 N 0.68341(12) 1.3736(3) 0.13578(12) 0.0435(6) Uani 1 1 d . . . . .
C1 C -0.05855(16) -0.5036(3) 0.44466(18) 0.0501(8) Uani 1 1 d . . . . .
H1 H -0.097838 -0.505221 0.407395 0.060 Uiso 1 1 calc R U . . .
C2 C -0.00810(15) -0.3711(3) 0.45528(17) 0.0511(8) Uani 1 1 d . . . . .
H2 H -0.013704 -0.284142 0.424873 0.061 Uiso 1 1 calc R U . . .
C3 C 0.05028(15) -0.3668(3) 0.51046(16) 0.0456(7) Uani 1 1 d . . . . .
C4 C 0.10584(16) -0.2228(4) 0.52115(18) 0.0490(8) Uani 1 1 d . . . . .
C5 C 0.34803(15) 0.0149(3) 0.52548(14) 0.0406(6) Uani 1 1 d . . . . .
C6 C 0.42741(14) 0.0068(3) 0.51270(13) 0.0372(6) Uani 1 1 d . . . . .
C7 C 0.45225(14) -0.1359(3) 0.48611(13) 0.0392(6) Uani 1 1 d . . . . .
H7 H 0.420242 -0.227542 0.476944 0.047 Uiso 1 1 calc R U . . .
C8 C 0.47561(14) 0.1431(3) 0.52693(13) 0.0397(6) Uani 1 1 d . . . . .
H8 H 0.459478 0.238916 0.545162 0.048 Uiso 1 1 calc R U . . .
C9 C 0.12115(15) 0.2935(3) 0.42374(15) 0.0436(7) Uani 1 1 d . . . . .
H9 H 0.085087 0.209054 0.416387 0.052 Uiso 1 1 calc R U . . .
C10 C 0.11350(15) 0.4225(3) 0.37973(15) 0.0443(7) Uani 1 1 d . . . . .
H10 H 0.073385 0.423638 0.343115 0.053 Uiso 1 1 calc R U . . .
C11 C 0.16572(14) 0.5522(3) 0.38970(14) 0.0384(6) Uani 1 1 d . . . . .
C12 C 0.22255(15) 0.5459(3) 0.44609(14) 0.0410(6) Uani 1 1 d . . . . .
H12 H 0.257444 0.632323 0.455932 0.049 Uiso 1 1 calc R U . . .
C13 C 0.22702(15) 0.4104(3) 0.48759(15) 0.0422(7) Uani 1 1 d . . . . .
H13 H 0.266075 0.407084 0.525014 0.051 Uiso 1 1 calc R U . . .
C14 C 0.23379(16) 0.9479(3) 0.34875(14) 0.0428(7) Uani 1 1 d . . . . .
C15 C 0.28160(16) 0.6820(4) 0.31266(14) 0.0436(7) Uani 1 1 d . . . . .
C16 C 0.35369(15) 0.7652(3) 0.30917(14) 0.0423(7) Uani 1 1 d . . . . .
C17 C 0.36510(15) 0.9334(3) 0.32812(13) 0.0387(6) Uani 1 1 d . . . . .
C18 C 0.30778(15) 1.0267(3) 0.34798(14) 0.0402(6) Uani 1 1 d . . . . .
C19 C 0.31981(16) 1.1905(3) 0.36561(15) 0.0476(7) Uani 1 1 d . . . . .
H19 H 0.281093 1.252711 0.377145 0.057 Uiso 1 1 calc R U . . .
C20 C 0.39025(17) 1.2648(4) 0.36635(15) 0.0506(7) Uani 1 1 d . . . . .
H20 H 0.398502 1.374799 0.380136 0.061 Uiso 1 1 calc R U . . .
C21 C 0.44737(16) 1.1772(4) 0.34693(14) 0.0455(7) Uani 1 1 d . . . . .
C22 C 0.43524(16) 1.0104(3) 0.32640(14) 0.0415(7) Uani 1 1 d . . . . .
C23 C 0.49166(16) 0.9175(4) 0.30451(15) 0.0481(7) Uani 1 1 d . . . . .
C24 C 0.47905(18) 0.7549(4) 0.28631(16) 0.0579(9) Uani 1 1 d . . . . .
H24 H 0.516721 0.694513 0.272268 0.069 Uiso 1 1 calc R U . . .
C25 C 0.40991(17) 0.6777(4) 0.28852(15) 0.0513(7) Uani 1 1 d . . . . .
H25 H 0.402075 0.566748 0.275955 0.062 Uiso 1 1 calc R U . . .
C26 C 0.56419(18) 0.9982(4) 0.30078(17) 0.0578(9) Uani 1 1 d . . . . .
C27 C 0.52206(17) 1.2574(4) 0.34835(16) 0.0555(8) Uani 1 1 d . . . . .
C28 C 0.65169(17) 1.2312(5) 0.32853(17) 0.0682(10) Uani 1 1 d . . . . .
H28A H 0.690066 1.150084 0.347316 0.082 Uiso 1 1 calc R U . . .
H28B H 0.658595 1.328351 0.357095 0.082 Uiso 1 1 calc R U . . .
C29 C 0.66234(16) 1.2808(4) 0.26063(16) 0.0534(8) Uani 1 1 d . . . . .
C30 C 0.72537(18) 1.2332(4) 0.23847(19) 0.0699(11) Uani 1 1 d . . . . .
H30 H 0.762667 1.169487 0.265340 0.084 Uiso 1 1 calc R U . . .
C31 C 0.73335(17) 1.2799(4) 0.17626(18) 0.0596(9) Uani 1 1 d . . . . .
H31 H 0.776078 1.243891 0.161820 0.072 Uiso 1 1 calc R U . . .
C32 C 0.62206(17) 1.4217(4) 0.15770(16) 0.0530(8) Uani 1 1 d . . . . .
H32 H 0.586098 1.487552 0.130338 0.064 Uiso 1 1 calc R U . . .
C33 C 0.61000(17) 1.3779(4) 0.21896(16) 0.0551(8) Uani 1 1 d . . . . .
H33 H 0.566536 1.413735 0.232252 0.066 Uiso 1 1 calc R U . . .
C34 C 0.15651(15) 0.6942(3) 0.34108(16) 0.0488(7) Uani 1 1 d . . . . .
H34A H 0.132307 0.652533 0.297695 0.059 Uiso 1 1 calc R U . . .
H34B H 0.122948 0.776444 0.353916 0.059 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 2.293(2) . ?
Cd1 O2 2.299(2) . ?
Cd1 N4 2.312(2) 4_576 ?
Cd1 O3 2.3147(18) . ?
Cd1 O1 2.4006(19) . ?
Cd1 O4 2.4305(18) . ?
Cd1 C4 2.678(3) . ?
Cd1 C5 2.699(3) . ?
O1 C4 1.244(4) . ?
O2 C4 1.261(4) . ?
O3 C5 1.253(3) . ?
O4 C5 1.245(3) . ?
O5 C14 1.212(3) . ?
O6 C15 1.217(3) . ?
O7 C26 1.213(4) . ?
O8 C27 1.210(4) . ?
N1 C9 1.334(3) . ?
N1 C13 1.343(3) . ?
N2 C15 1.396(3) . ?
N2 C14 1.398(3) . ?
N2 C34 1.472(3) . ?
N3 C27 1.396(4) . ?
N3 C26 1.400(4) . ?
N3 C28 1.475(4) . ?
N4 C31 1.326(4) . ?
N4 C32 1.339(3) . ?
C1 C3 1.380(4) 3_546 ?
C1 C2 1.388(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.380(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.516(4) . ?
C5 C6 1.512(3) . ?
C6 C7 1.385(4) . ?
C6 C8 1.390(4) . ?
C7 C8 1.386(3) 3_656 ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.366(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(4) . ?
C11 C34 1.506(4) . ?
C12 C13 1.377(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C18 1.481(4) . ?
C15 C16 1.478(4) . ?
C16 C25 1.374(4) . ?
C16 C17 1.409(4) . ?
C17 C18 1.407(4) . ?
C17 C22 1.416(4) . ?
C18 C19 1.370(4) . ?
C19 C20 1.401(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.407(4) . ?
C21 C27 1.489(4) . ?
C22 C23 1.412(4) . ?
C23 C24 1.364(4) . ?
C23 C26 1.478(4) . ?
C24 C25 1.403(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C28 C29 1.509(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.368(4) . ?
C29 C33 1.377(4) . ?
C30 C31 1.376(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.375(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?

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 O2 97.68(8) . . ?
N1 Cd1 N4 98.92(8) . 4_576 ?
O2 Cd1 N4 109.64(8) . 4_576 ?
N1 Cd1 O3 105.85(7) . . ?
O2 Cd1 O3 104.12(8) . . ?
N4 Cd1 O3 134.55(8) 4_576 . ?
N1 Cd1 O1 151.48(8) . . ?
O2 Cd1 O1 55.70(8) . . ?
N4 Cd1 O1 83.07(8) 4_576 . ?
O3 Cd1 O1 91.94(7) . . ?
N1 Cd1 O4 86.50(7) . . ?
O2 Cd1 O4 158.88(8) . . ?
N4 Cd1 O4 89.98(7) 4_576 . ?
O3 Cd1 O4 55.01(7) . . ?
O1 Cd1 O4 122.01(8) . . ?
N1 Cd1 C4 125.13(10) . . ?
O2 Cd1 C4 28.04(9) . . ?
N4 Cd1 C4 96.98(9) 4_576 . ?
O3 Cd1 C4 98.91(7) . . ?
O1 Cd1 C4 27.66(9) . . ?
O4 Cd1 C4 145.62(8) . . ?
N1 Cd1 C5 95.66(8) . . ?
O2 Cd1 C5 131.51(9) . . ?
N4 Cd1 C5 113.93(8) 4_576 . ?
O3 Cd1 C5 27.60(8) . . ?
O1 Cd1 C5 109.61(8) . . ?
O4 Cd1 C5 27.47(7) . . ?
C4 Cd1 C5 124.22(8) . . ?
C4 O1 Cd1 88.70(18) . . ?
C4 O2 Cd1 92.94(19) . . ?
C5 O3 Cd1 93.55(16) . . ?
C5 O4 Cd1 88.37(16) . . ?
C9 N1 C13 116.9(2) . . ?
C9 N1 Cd1 120.23(17) . . ?
C13 N1 Cd1 121.89(19) . . ?
C15 N2 C14 124.7(2) . . ?
C15 N2 C34 117.5(2) . . ?
C14 N2 C34 117.5(2) . . ?
C27 N3 C26 125.7(3) . . ?
C27 N3 C28 118.5(3) . . ?
C26 N3 C28 115.8(3) . . ?
C31 N4 C32 116.8(3) . . ?
C31 N4 Cd1 123.01(18) . 4_675 ?
C32 N4 Cd1 120.15(19) . 4_675 ?
C3 C1 C2 119.8(3) 3_546 . ?
C3 C1 H1 120.1 3_546 . ?
C2 C1 H1 120.1 . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C1 119.5(2) . 3_546 ?
C2 C3 C4 120.4(3) . . ?
C1 C3 C4 120.2(3) 3_546 . ?
O1 C4 O2 122.7(3) . . ?
O1 C4 C3 119.1(3) . . ?
O2 C4 C3 118.2(3) . . ?
O1 C4 Cd1 63.64(14) . . ?
O2 C4 Cd1 59.02(14) . . ?
C3 C4 Cd1 177.1(3) . . ?
O4 C5 O3 122.8(2) . . ?
O4 C5 C6 118.8(2) . . ?
O3 C5 C6 118.3(3) . . ?
O4 C5 Cd1 64.16(13) . . ?
O3 C5 Cd1 58.85(13) . . ?
C6 C5 Cd1 173.64(19) . . ?
C7 C6 C8 119.6(2) . . ?
C7 C6 C5 120.2(2) . . ?
C8 C6 C5 120.2(2) . . ?
C6 C7 C8 120.5(2) . 3_656 ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 3_656 . ?
C7 C8 C6 119.9(2) 3_656 . ?
C7 C8 H8 120.1 3_656 . ?
C6 C8 H8 120.1 . . ?
N1 C9 C10 123.2(2) . . ?
N1 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 117.2(3) . . ?
C12 C11 C34 123.2(2) . . ?
C10 C11 C34 119.5(3) . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N1 C13 C12 123.3(3) . . ?
N1 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
O5 C14 N2 120.5(3) . . ?
O5 C14 C18 122.7(3) . . ?
N2 C14 C18 116.8(2) . . ?
O6 C15 N2 119.8(3) . . ?
O6 C15 C16 123.2(3) . . ?
N2 C15 C16 117.0(2) . . ?
C25 C16 C17 120.1(3) . . ?
C25 C16 C15 120.0(3) . . ?
C17 C16 C15 119.9(2) . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 C22 119.4(2) . . ?
C16 C17 C22 119.4(2) . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 C14 120.0(2) . . ?
C17 C18 C14 119.8(2) . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 C27 120.3(3) . . ?
C22 C21 C27 120.0(3) . . ?
C21 C22 C23 121.5(3) . . ?
C21 C22 C17 119.4(2) . . ?
C23 C22 C17 119.1(3) . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 C26 120.2(3) . . ?
C22 C23 C26 119.5(3) . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C16 C25 C24 120.3(3) . . ?
C16 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
O7 C26 N3 120.3(3) . . ?
O7 C26 C23 122.9(3) . . ?
N3 C26 C23 116.8(3) . . ?
O8 C27 N3 121.7(3) . . ?
O8 C27 C21 122.2(3) . . ?
N3 C27 C21 116.1(3) . . ?
N3 C28 C29 112.2(3) . . ?
N3 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
N3 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 C33 117.3(3) . . ?
C30 C29 C28 121.1(3) . . ?
C33 C29 C28 121.7(3) . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
N4 C31 C30 123.5(3) . . ?
N4 C31 H31 118.2 . . ?
C30 C31 H31 118.2 . . ?
N4 C32 C33 122.8(3) . . ?
N4 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C32 C33 C29 119.9(3) . . ?
C32 C33 H33 120.0 . . ?
C29 C33 H33 120.0 . . ?
N2 C34 C11 114.4(2) . . ?
N2 C34 H34A 108.7 . . ?
C11 C34 H34A 108.7 . . ?
N2 C34 H34B 108.7 . . ?
C11 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?

_refine_diff_density_max         0.274
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_fcfd2_a_sqd
_database_code_depnum_ccdc_archive 'CCDC 1585538'
_audit_update_record             
;
2018-07-28 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H20 Cd N4 O8'
_chemical_formula_sum            'C34 H20 Cd N4 O8'
_chemical_formula_weight         724.94

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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   23.835(5)
_cell_length_b                   10.0215(19)
_cell_length_c                   12.362(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2952.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1910
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.06

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.802
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15766
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.709
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_full        25.082
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2776
_reflns_number_gt                2337
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.2000P)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_number_reflns         2776
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1777
_refine_ls_wR_factor_gt          0.1614
_refine_ls_goodness_of_fit_ref   0.753
_refine_ls_restrained_S_all      0.753
_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
Cd1 Cd 0.08575(2) 0.250000 -0.02494(4) 0.0389(3) Uani 1 2 d S T P . .
O1 O 0.1584(2) 0.3953(4) -0.0195(4) 0.0795(14) Uani 1 1 d . . . . .
O2 O 0.07877(15) 0.5001(5) -0.0271(4) 0.0631(13) Uani 1 1 d . . . . .
O3 O 0.06733(14) 0.4766(3) 0.5558(3) 0.0500(8) Uani 1 1 d . . . . .
O4 O 0.32681(14) 0.4764(3) 0.8286(3) 0.0579(10) Uani 1 1 d . . . . .
N1 N 0.0589(2) 0.250000 0.1499(4) 0.0400(12) Uani 1 2 d S T P . .
N2 N 0.0668(2) 0.250000 0.5595(4) 0.0359(11) Uani 1 2 d S T P . .
N3 N 0.32720(19) 0.250000 0.8257(4) 0.0368(11) Uani 1 2 d S T P . .
N4 N 0.5160(2) 0.250000 0.6478(4) 0.0369(11) Uani 1 2 d S T P . .
C1 C 0.2501(3) 0.750000 -0.0399(5) 0.0427(15) Uani 1 2 d S T P . .
H1A H 0.288743 0.750001 -0.050484 0.064 Uiso 1 2 calc R U P . .
C2 C 0.2206(2) 0.6314(4) -0.0318(3) 0.0397(11) Uani 1 1 d . . . . .
H2A H 0.240135 0.551062 -0.033959 0.048 Uiso 1 1 calc R U . . .
C3 C 0.1625(2) 0.6292(4) -0.0206(3) 0.0352(10) Uani 1 1 d . . . . .
C4 C 0.1336(3) 0.750000 -0.0141(5) 0.0378(13) Uani 1 2 d S T P . .
H4A H 0.094864 0.749999 -0.005285 0.057 Uiso 1 2 calc R U P . .
C5 C 0.1309(2) 0.5010(5) -0.0200(4) 0.0453(12) Uani 1 1 d . . . . .
C6 C 0.0976(3) 0.250000 0.2244(6) 0.061(2) Uani 1 2 d S T P . .
H6A H 0.134785 0.250000 0.201869 0.073 Uiso 1 2 calc R U P . .
C7 C 0.0874(2) 0.250000 0.3332(6) 0.063(2) Uani 1 2 d S T P . .
H7A H 0.117034 0.250000 0.382079 0.076 Uiso 1 2 calc R U P . .
C8 C 0.0328(2) 0.250000 0.3698(4) 0.0321(11) Uani 1 2 d S T P . .
C9 C -0.0082(3) 0.250000 0.2934(6) 0.069(2) Uani 1 2 d S T P . .
H9A H -0.045686 0.250000 0.314170 0.083 Uiso 1 2 calc R U P . .
C10 C 0.0058(3) 0.250000 0.1839(6) 0.072(2) Uani 1 2 d S T P . .
H10A H -0.022820 0.250000 0.132789 0.086 Uiso 1 2 calc R U P . .
C11 C 0.0173(3) 0.250000 0.4878(5) 0.0439(15) Uani 1 2 d S T P . .
H11A H -0.005280 0.328213 0.503241 0.053 Uiso 0.5 1 calc R U P . .
H11B H -0.005280 0.171787 0.503241 0.053 Uiso 0.5 1 calc R U P . .
C12 C 0.08938(16) 0.3743(5) 0.5862(4) 0.0387(11) Uani 1 1 d . . . . .
C13 C 0.14316(17) 0.3731(4) 0.6483(3) 0.0349(9) Uani 1 1 d . . . . .
C14 C 0.16979(19) 0.4901(4) 0.6713(4) 0.0450(10) Uani 1 1 d . . . . .
H14A H 0.152942 0.570478 0.652388 0.054 Uiso 1 1 calc R U . . .
C15 C 0.1678(2) 0.250000 0.6774(4) 0.0338(12) Uani 1 2 d S T P . .
C16 C 0.22215(18) 0.4914(4) 0.7231(3) 0.0404(10) Uani 1 1 d . . . . .
H16A H 0.239991 0.571891 0.737837 0.048 Uiso 1 1 calc R U . . .
C17 C 0.2204(2) 0.250000 0.7309(4) 0.0335(12) Uani 1 2 d S T P . .
C18 C 0.24687(17) 0.3729(4) 0.7520(3) 0.0337(9) Uani 1 1 d . . . . .
C19 C 0.30276(18) 0.3740(4) 0.8051(4) 0.0398(10) Uani 1 1 d . . . . .
C20 C 0.3823(2) 0.250000 0.8814(5) 0.0412(14) Uani 1 2 d S T P . .
H20A H 0.385422 0.171604 0.927001 0.049 Uiso 0.5 1 calc R U P . .
H20B H 0.385422 0.328396 0.927001 0.049 Uiso 0.5 1 calc R U P . .
C21 C 0.4294(2) 0.250000 0.7983(5) 0.0355(12) Uani 1 2 d S T P . .
C22 C 0.4517(2) 0.3668(4) 0.7592(4) 0.0532(12) Uani 1 1 d . . . . .
H22A H 0.437747 0.448189 0.783258 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4942(2) 0.3644(4) 0.6853(4) 0.0491(12) Uani 1 1 d . . . . .
H23A H 0.508547 0.444909 0.659993 0.059 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 N4 2.252(5) 6_556 ?
Cd1 N1 2.254(5) . ?
Cd1 O1 2.264(4) 7_565 ?
Cd1 O1 2.264(4) . ?
Cd1 O2 2.512(5) . ?
Cd1 O2 2.512(5) 7_565 ?
Cd1 C5 2.736(5) 7_565 ?
O1 C5 1.247(6) . ?
O2 C5 1.244(6) . ?
O3 C12 1.212(5) . ?
O4 C19 1.211(5) . ?
N1 C6 1.303(8) . ?
N1 C10 1.333(9) . ?
N2 C12 1.397(5) . ?
N2 C12 1.397(5) 7_565 ?
N2 C11 1.475(8) . ?
N3 C19 1.395(4) 7_565 ?
N3 C19 1.395(4) . ?
N3 C20 1.484(7) . ?
N4 C23 1.342(5) . ?
N4 C23 1.342(5) 7_565 ?
C1 C2 1.385(6) . ?
C1 C2 1.385(6) 7_575 ?
C1 H1A 0.9300 . ?
C2 C3 1.393(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.394(5) . ?
C3 C5 1.490(6) . ?
C4 H4A 0.9300 . ?
C6 C7 1.367(11) . ?
C6 H6A 0.9300 . ?
C7 C8 1.378(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.359(9) . ?
C8 C11 1.505(8) . ?
C9 C10 1.395(11) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.494(6) . ?
C13 C14 1.363(6) . ?
C13 C15 1.413(4) . ?
C14 C16 1.403(6) . ?
C14 H14A 0.9300 . ?
C15 C17 1.418(8) . ?
C16 C18 1.372(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.408(5) 7_565 ?
C17 C18 1.408(5) . ?
C18 C19 1.486(6) . ?
C20 C21 1.521(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.374(5) 7_565 ?
C21 C22 1.374(5) . ?
C22 C23 1.364(7) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cd1 N1 115.93(18) 6_556 . ?
N4 Cd1 O1 125.79(15) 6_556 7_565 ?
N1 Cd1 O1 100.89(17) . 7_565 ?
N4 Cd1 O1 125.79(15) 6_556 . ?
N1 Cd1 O1 100.89(17) . . ?
O1 Cd1 O1 80.0(2) 7_565 . ?
N4 Cd1 O2 86.80(9) 6_556 . ?
N1 Cd1 O2 89.50(10) . . ?
O1 Cd1 O2 133.83(14) 7_565 . ?
O1 Cd1 O2 53.80(13) . . ?
N4 Cd1 O2 86.80(8) 6_556 7_565 ?
N1 Cd1 O2 89.50(10) . 7_565 ?
O1 Cd1 O2 53.80(13) 7_565 7_565 ?
O1 Cd1 O2 133.83(14) . 7_565 ?
O2 Cd1 O2 172.32(16) . 7_565 ?
N4 Cd1 C5 107.77(11) 6_556 7_565 ?
N1 Cd1 C5 95.17(11) . 7_565 ?
O1 Cd1 C5 26.81(15) 7_565 7_565 ?
O1 Cd1 C5 106.84(16) . 7_565 ?
O2 Cd1 C5 160.64(15) . 7_565 ?
O2 Cd1 C5 27.00(13) 7_565 7_565 ?
C5 O1 Cd1 98.2(3) . . ?
C5 O2 Cd1 86.5(3) . . ?
C6 N1 C10 116.6(6) . . ?
C6 N1 Cd1 118.5(4) . . ?
C10 N1 Cd1 124.9(4) . . ?
C12 N2 C12 126.2(5) . 7_565 ?
C12 N2 C11 116.8(2) . . ?
C12 N2 C11 116.8(2) 7_565 . ?
C19 N3 C19 125.8(5) 7_565 . ?
C19 N3 C20 117.0(2) 7_565 . ?
C19 N3 C20 117.0(2) . . ?
C23 N4 C23 117.5(5) . 7_565 ?
C23 N4 Cd1 121.3(3) . 6_656 ?
C23 N4 Cd1 121.3(3) 7_565 6_656 ?
C2 C1 C2 118.3(6) . 7_575 ?
C2 C1 H1A 120.8 . . ?
C2 C1 H1A 120.8 7_575 . ?
C1 C2 C3 121.7(4) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 H2A 119.2 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 C5 121.1(4) . . ?
C4 C3 C5 119.9(4) . . ?
C3 C4 C3 120.4(6) 7_575 . ?
C3 C4 H4A 119.8 7_575 . ?
C3 C4 H4A 119.8 . . ?
O2 C5 O1 121.4(5) . . ?
O2 C5 C3 120.6(5) . . ?
O1 C5 C3 117.8(5) . . ?
N1 C6 C7 124.8(6) . . ?
N1 C6 H6A 117.6 . . ?
C7 C6 H6A 117.6 . . ?
C6 C7 C8 119.4(6) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
C9 C8 C7 116.8(6) . . ?
C9 C8 C11 119.9(6) . . ?
C7 C8 C11 123.3(5) . . ?
C8 C9 C10 120.2(6) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
N1 C10 C9 122.2(6) . . ?
N1 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
N2 C11 C8 112.7(5) . . ?
N2 C11 H11A 109.0 . . ?
C8 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C8 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O3 C12 N2 120.9(4) . . ?
O3 C12 C13 122.6(4) . . ?
N2 C12 C13 116.4(4) . . ?
C14 C13 C15 120.3(4) . . ?
C14 C13 C12 120.0(4) . . ?
C15 C13 C12 119.6(4) . . ?
C13 C14 C16 121.2(4) . . ?
C13 C14 H14A 119.4 . . ?
C16 C14 H14A 119.4 . . ?
C13 C15 C13 121.7(5) . 7_565 ?
C13 C15 C17 119.1(3) . . ?
C13 C15 C17 119.1(3) 7_565 . ?
C18 C16 C14 119.5(4) . . ?
C18 C16 H16A 120.2 . . ?
C14 C16 H16A 120.2 . . ?
C18 C17 C18 122.0(5) 7_565 . ?
C18 C17 C15 118.9(3) 7_565 . ?
C18 C17 C15 118.9(3) . . ?
C16 C18 C17 121.1(4) . . ?
C16 C18 C19 119.6(3) . . ?
C17 C18 C19 119.3(4) . . ?
O4 C19 N3 120.9(4) . . ?
O4 C19 C18 122.5(4) . . ?
N3 C19 C18 116.7(3) . . ?
N3 C20 C21 109.9(5) . . ?
N3 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
N3 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 C22 116.9(6) 7_565 . ?
C22 C21 C20 121.6(3) 7_565 . ?
C22 C21 C20 121.6(3) . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
N4 C23 C22 122.3(4) . . ?
N4 C23 H23A 118.9 . . ?
C22 C23 H23A 118.9 . . ?

_refine_diff_density_max         0.853
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.100

