# 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_f_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1561714'
_audit_update_record             
;
2018-05-03 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2018-05-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H24 Cd1 N6 O12'
_chemical_formula_weight         869.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.906(4)
_cell_length_b                   7.5367(9)
_cell_length_c                   17.210(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.375(4)
_cell_angle_gamma                90
_cell_volume                     3486.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1910
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2940
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11859
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.596
_diffrn_reflns_theta_min         1.515
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2760
_reflns_number_total             4046
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0975
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.5000 0.0000 0.5000 0.02909(12) Uani 1 2 d S T P . .
O1 O 0.39865(9) 0.5917(4) 0.04089(15) 0.0405(6) Uani 1 1 d . . . . .
O4 O 0.42526(9) -0.1245(4) 0.47784(15) 0.0474(7) Uani 1 1 d . . . . .
O3 O 0.38922(11) 0.6821(4) 0.25165(16) 0.0509(7) Uani 1 1 d . . . . .
O5 O 0.40568(9) -0.1242(4) 0.60205(15) 0.0460(7) Uani 1 1 d . . . . .
O2 O 0.27921(10) 0.4970(4) 0.21465(14) 0.0492(7) Uani 1 1 d . . . . .
N1 N 0.33809(11) 0.5469(4) 0.12623(16) 0.0310(7) Uani 1 1 d . . . . .
N3 N 0.47400(10) 0.1880(4) 0.39631(16) 0.0312(7) Uani 1 1 d . . . . .
N2 N 0.37149(12) 0.4479(4) 0.17269(18) 0.0357(8) Uani 1 1 d . . . . .
C12 C 0.42063(14) 0.2191(5) 0.2827(2) 0.0352(9) Uani 1 1 d . . . . .
C7 C 0.25277(12) 0.6504(4) 0.09939(19) 0.0278(7) Uani 1 1 d . . . . .
C2 C 0.18264(12) 0.8051(4) -0.00349(19) 0.0252(7) Uani 1 1 d . . . . .
C1 C 0.23234(11) 0.7897(4) -0.02602(18) 0.0230(7) Uani 1 1 d . . . . .
C6 C 0.35513(12) 0.6106(4) 0.0564(2) 0.0297(8) Uani 1 1 d . . . . .
C15 C 0.34247(12) -0.1910(5) 0.5064(2) 0.0300(8) Uani 1 1 d . . . . .
C9 C 0.42493(12) 0.4022(5) 0.28660(19) 0.0296(8) Uani 1 1 d . . . . .
C18 C 0.30569(13) -0.1672(5) 0.5573(2) 0.0302(8) Uani 1 1 d . . . . .
C5 C 0.28907(14) 0.5593(5) 0.1528(2) 0.0314(8) Uani 1 1 d . . . . .
C14 C 0.39497(12) -0.1427(5) 0.5309(2) 0.0342(8) Uani 1 1 d . . . . .
C19 C 0.25523(12) -0.2134(4) 0.53766(19) 0.0278(8) Uani 1 1 d . . . . .
C13 C 0.44562(14) 0.1175(5) 0.3388(2) 0.0366(9) Uani 1 1 d . . . . .
C16 C 0.33094(14) -0.2615(5) 0.4314(2) 0.0354(9) Uani 1 1 d . . . . .
C8 C 0.39426(13) 0.5260(5) 0.2350(2) 0.0332(8) Uani 1 1 d . . . . .
C17 C 0.28334(13) -0.3094(5) 0.4103(2) 0.0330(8) Uani 1 1 d . . . . .
C10 C 0.47986(15) 0.3640(5) 0.3966(2) 0.0403(9) Uani 1 1 d . . . . .
C4 C 0.20435(14) 0.6694(5) 0.1194(2) 0.0393(9) Uani 1 1 d . . . . .
C3 C 0.16930(14) 0.7478(5) 0.0680(2) 0.0365(10) Uani 1 1 d . . . . .
C11 C 0.45574(15) 0.4749(5) 0.3443(2) 0.0404(9) Uani 1 1 d . . . . .
H11 H 0.4588(12) 0.594(5) 0.3471(19) 0.035(11) Uiso 1 1 d . . . . .
H17 H 0.2722(13) -0.354(5) 0.357(2) 0.040(11) Uiso 1 1 d . . . . .
H3 H 0.1341(13) 0.757(5) 0.0818(19) 0.033(10) Uiso 1 1 d . . . . .
H12 H 0.4012(13) 0.159(5) 0.243(2) 0.040(10) Uiso 1 1 d . . . . .
H4 H 0.1958(13) 0.634(5) 0.166(2) 0.039(11) Uiso 1 1 d . . . . .
H13 H 0.4405(15) -0.019(5) 0.337(2) 0.059(13) Uiso 1 1 d . . . . .
H16 H 0.3579(15) -0.273(5) 0.396(2) 0.054(12) Uiso 1 1 d . . . . .
H10 H 0.5001(14) 0.415(5) 0.437(2) 0.041(11) Uiso 1 1 d . . . . .
O1W O 0.53061(10) -0.1660(4) 0.39521(19) 0.0462(8) Uani 1 1 d . . . . .
H1WA H 0.5509(18) -0.242(6) 0.409(3) 0.069 Uiso 1 1 d R . . . .
H1WB H 0.5459(19) -0.101(7) 0.382(3) 0.069 Uiso 1 1 d R . . . .
H18 H 0.3115(10) -0.118(4) 0.6017(16) 0.004(7) Uiso 1 1 d . . . . .
H2 H 0.3789(17) 0.349(6) 0.152(3) 0.070(16) Uiso 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
Cd01 O4 2.237(2) 5_656 ?
Cd01 O4 2.238(2) . ?
Cd01 N3 2.362(3) 5_656 ?
Cd01 N3 2.362(3) . ?
Cd01 O1W 2.371(3) 5_656 ?
Cd01 O1W 2.371(3) . ?
O1 C6 1.220(4) . ?
O4 C14 1.256(4) . ?
O3 C8 1.220(4) . ?
O5 C14 1.254(4) . ?
O2 C5 1.203(4) . ?
N1 N2 1.395(4) . ?
N1 C6 1.389(4) . ?
N1 C5 1.417(5) . ?
N3 C13 1.335(5) . ?
N3 C10 1.336(5) . ?
N2 C8 1.349(5) . ?
N2 H2 0.85(4) . ?
C12 C9 1.386(5) . ?
C12 C13 1.384(5) . ?
C12 H12 0.95(4) . ?
C7 C1 1.415(4) 7_565 ?
C7 C5 1.482(5) . ?
C7 C4 1.368(5) . ?
C2 C1 1.412(4) . ?
C2 C6 1.480(4) 7_565 ?
C2 C3 1.366(5) . ?
C1 C7 1.415(4) 7_565 ?
C1 C1 1.412(6) 7_565 ?
C6 C2 1.480(4) 7_565 ?
C15 C18 1.360(5) . ?
C15 C14 1.502(4) . ?
C15 C16 1.418(5) . ?
C9 C8 1.509(5) . ?
C9 C11 1.380(5) . ?
C18 C19 1.429(5) . ?
C18 H18 0.86(3) . ?
C19 C19 1.426(7) 7_546 ?
C19 C17 1.409(5) 7_546 ?
C13 H13 1.04(4) . ?
C16 C17 1.365(5) . ?
C16 H16 0.97(4) . ?
C17 C19 1.409(5) 7_546 ?
C17 H17 1.00(4) . ?
C10 C11 1.372(5) . ?
C10 H10 0.95(4) . ?
C4 C3 1.397(5) . ?
C4 H4 0.89(3) . ?
C3 H3 0.99(3) . ?
C11 H11 0.90(4) . ?
O1W H1WA 0.82(5) . ?
O1W H1WB 0.68(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd01 O4 180.0 5_656 . ?
O4 Cd01 N3 83.50(10) . . ?
O4 Cd01 N3 96.50(10) . 5_656 ?
O4 Cd01 N3 96.50(10) 5_656 . ?
O4 Cd01 N3 83.50(10) 5_656 5_656 ?
O4 Cd01 O1W 90.74(10) . 5_656 ?
O4 Cd01 O1W 89.26(10) . . ?
O4 Cd01 O1W 90.74(10) 5_656 . ?
O4 Cd01 O1W 89.26(10) 5_656 5_656 ?
N3 Cd01 N3 180.0 . 5_656 ?
N3 Cd01 O1W 99.02(11) . 5_656 ?
N3 Cd01 O1W 99.02(11) 5_656 . ?
N3 Cd01 O1W 80.98(11) . . ?
N3 Cd01 O1W 80.98(11) 5_656 5_656 ?
O1W Cd01 O1W 180.0 5_656 . ?
C14 O4 Cd01 121.8(2) . . ?
N2 N1 C5 115.9(3) . . ?
C6 N1 N2 116.9(3) . . ?
C6 N1 C5 127.0(3) . . ?
C13 N3 Cd01 117.6(2) . . ?
C13 N3 C10 117.5(3) . . ?
C10 N3 Cd01 124.2(2) . . ?
N1 N2 H2 113(3) . . ?
C8 N2 N1 118.9(3) . . ?
C8 N2 H2 127(3) . . ?
C9 C12 H12 123(2) . . ?
C13 C12 C9 118.7(4) . . ?
C13 C12 H12 118(2) . . ?
C1 C7 C5 119.8(3) 7_565 . ?
C4 C7 C1 119.9(3) . 7_565 ?
C4 C7 C5 120.1(3) . . ?
C1 C2 C6 120.0(3) . 7_565 ?
C3 C2 C1 120.5(3) . . ?
C3 C2 C6 119.4(3) . 7_565 ?
C2 C1 C7 121.7(3) . 7_565 ?
C1 C1 C7 119.5(4) 7_565 7_565 ?
C1 C1 C2 118.8(4) 7_565 . ?
O1 C6 N1 120.2(3) . . ?
O1 C6 C2 123.8(3) . 7_565 ?
N1 C6 C2 116.0(3) . 7_565 ?
C18 C15 C14 119.3(3) . . ?
C18 C15 C16 119.8(3) . . ?
C16 C15 C14 120.9(3) . . ?
C12 C9 C8 123.0(3) . . ?
C11 C9 C12 118.4(3) . . ?
C11 C9 C8 118.4(3) . . ?
C15 C18 C19 121.7(3) . . ?
C15 C18 H18 121.3(19) . . ?
C19 C18 H18 116.9(19) . . ?
O2 C5 N1 120.2(3) . . ?
O2 C5 C7 124.5(3) . . ?
N1 C5 C7 115.4(3) . . ?
O4 C14 C15 117.0(3) . . ?
O5 C14 O4 124.6(3) . . ?
O5 C14 C15 118.4(3) . . ?
C19 C19 C18 117.3(4) 7_546 . ?
C17 C19 C18 122.5(3) 7_546 . ?
C17 C19 C19 120.1(4) 7_546 7_546 ?
N3 C13 C12 122.9(4) . . ?
N3 C13 H13 119(2) . . ?
C12 C13 H13 118(2) . . ?
C15 C16 H16 118(2) . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 122(2) . . ?
O3 C8 N2 123.8(3) . . ?
O3 C8 C9 121.5(3) . . ?
N2 C8 C9 114.7(3) . . ?
C19 C17 H17 115(2) 7_546 . ?
C16 C17 C19 120.4(4) . 7_546 ?
C16 C17 H17 125(2) . . ?
N3 C10 C11 123.4(4) . . ?
N3 C10 H10 118(2) . . ?
C11 C10 H10 119(2) . . ?
C7 C4 C3 120.6(3) . . ?
C7 C4 H4 119(2) . . ?
C3 C4 H4 121(2) . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119(2) . . ?
C4 C3 H3 120(2) . . ?
C9 C11 H11 119(2) . . ?
C10 C11 C9 119.0(4) . . ?
C10 C11 H11 122(2) . . ?
Cd01 O1W H1WA 113(3) . . ?
Cd01 O1W H1WB 96(5) . . ?
H1WA O1W H1WB 101(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fdf2_a_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1579879'
_audit_update_record             
;
2018-05-03 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2018-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.06(C62 H30 Cd2 N12 O20)'
_chemical_formula_sum            'C31 H15 Cd N6 O10'
_chemical_formula_weight         743.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8706(10)
_cell_length_b                   10.2356(13)
_cell_length_c                   19.467(3)
_cell_angle_alpha                90.351(2)
_cell_angle_beta                 94.250(2)
_cell_angle_gamma                111.416(2)
_cell_volume                     1455.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5855
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.698
_cell_measurement_theta_min      2.349
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             742.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8812
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.715
_diffrn_reflns_theta_min         2.139
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean graphite
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5091
_reflns_number_total             5571
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0263
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²+1.2639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0709
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C1(H1), C2(H2A), C3(H3), C4(H4), C12(H12), C13(H13), C17(H17),
  C18(H18), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.42080(2) 1.08218(2) 0.08344(2) 0.02764(7) Uani 1 1 d . . . . .
O1 O 1.0763(3) 0.2756(2) 0.75733(9) 0.0414(4) Uani 1 1 d . . . . .
O2 O 1.5214(3) 0.6216(3) 0.70209(10) 0.0499(5) Uani 1 1 d . . . . .
O3 O 0.9398(3) 0.4989(3) 0.76322(10) 0.0527(6) Uani 1 1 d . . . . .
O4 O 0.6646(3) 0.6534(2) 0.42912(12) 0.0571(6) Uani 1 1 d . . . . .
O5 O 1.2586(3) 0.9212(3) 0.40449(11) 0.0556(6) Uani 1 1 d . . . . .
O6 O 0.7784(4) 0.9698(3) 0.42920(11) 0.0632(7) Uani 1 1 d . . . . .
O7 O 0.4504(3) 1.29995(19) 0.13682(10) 0.0390(4) Uani 1 1 d . . . . .
O8 O 0.1868(3) 1.1277(2) 0.14454(12) 0.0531(5) Uani 1 1 d . . . . .
O9 O 0.2553(3) 0.85561(19) 0.07048(10) 0.0429(5) Uani 1 1 d . . . . .
O10 O 0.3018(2) 0.85387(19) -0.04078(10) 0.0380(4) Uani 1 1 d . . . . .
N1 N 1.3276(3) 0.1806(2) 0.98526(11) 0.0329(5) Uani 1 1 d . . . . .
N2 N 1.2756(3) 0.4932(2) 0.78947(11) 0.0369(5) Uani 1 1 d . . . . .
H2 H 1.3564 0.5473 0.8197 0.044 Uiso 1 1 calc R . . . .
N3 N 1.2251(3) 0.5455(2) 0.72828(11) 0.0349(5) Uani 1 1 d . . . . .
N4 N 0.9615(3) 0.7938(2) 0.42091(10) 0.0335(5) Uani 1 1 d . . . . .
N5 N 0.9068(3) 0.8545(3) 0.36377(10) 0.0382(5) Uani 1 1 d . . . . .
H5 H 0.9355 0.8404 0.3233 0.046 Uiso 1 1 calc R . . . .
N6 N 0.5691(3) 1.0382(3) 0.18583(11) 0.0392(5) Uani 1 1 d . . . . .
C1 C 1.4316(4) 0.3108(3) 0.96907(13) 0.0357(6) Uani 1 1 d . . . . .
H1 H 1.5318 0.3613 0.9993 0.043 Uiso 1 1 calc R . . . .
C2 C 1.1821(4) 0.1110(3) 0.94158(14) 0.0361(6) Uani 1 1 d . . . . .
H2A H 1.1081 0.0204 0.9519 0.043 Uiso 1 1 calc R . . . .
C3 C 1.1369(4) 0.1672(3) 0.88223(14) 0.0347(6) Uani 1 1 d . . . . .
H3 H 1.0337 0.1156 0.8536 0.042 Uiso 1 1 calc R . . . .
C4 C 1.3985(4) 0.3742(3) 0.91007(14) 0.0356(6) Uani 1 1 d . . . . .
H4 H 1.4763 0.4640 0.9003 0.043 Uiso 1 1 calc R . . . .
C5 C 1.2464(3) 0.3013(2) 0.86538(12) 0.0280(5) Uani 1 1 d . . . . .
C6 C 1.1930(3) 0.3550(3) 0.79928(12) 0.0292(5) Uani 1 1 d . . . . .
C7 C 1.3659(4) 0.6120(3) 0.68571(13) 0.0348(6) Uani 1 1 d . . . . .
C8 C 1.0405(4) 0.5332(3) 0.71783(13) 0.0358(6) Uani 1 1 d . . . . .
C9 C 0.9855(3) 0.5650(3) 0.64736(13) 0.0309(5) Uani 1 1 d . . . . .
C10 C 1.1215(3) 0.6385(2) 0.60330(12) 0.0271(5) Uani 1 1 d . . . . .
C11 C 1.3098(3) 0.6698(3) 0.62212(12) 0.0300(5) Uani 1 1 d . . . . .
C12 C 1.4398(4) 0.7492(3) 0.57995(14) 0.0363(6) Uani 1 1 d . . . . .
H12 H 1.5632 0.7681 0.5921 0.044 Uiso 1 1 calc R . . . .
C13 C 1.3873(4) 0.8016(3) 0.51889(13) 0.0352(6) Uani 1 1 d . . . . .
H13 H 1.4760 0.8573 0.4915 0.042 Uiso 1 1 calc R . . . .
C14 C 1.2048(3) 0.7706(3) 0.49947(12) 0.0296(5) Uani 1 1 d . . . . .
C15 C 1.0685(3) 0.6856(2) 0.54023(12) 0.0270(5) Uani 1 1 d . . . . .
C16 C 0.8798(3) 0.6469(3) 0.52026(13) 0.0315(5) Uani 1 1 d . . . . .
C17 C 0.7497(4) 0.5672(3) 0.56184(14) 0.0390(6) Uani 1 1 d . . . . .
H17 H 0.6262 0.5386 0.5469 0.047 Uiso 1 1 calc R . . . .
C18 C 0.8027(4) 0.5291(3) 0.62655(14) 0.0385(6) Uani 1 1 d . . . . .
H18 H 0.7142 0.4794 0.6555 0.046 Uiso 1 1 calc R . . . .
C19 C 0.8208(4) 0.6941(3) 0.45408(14) 0.0357(6) Uani 1 1 d . . . . .
C20 C 1.1513(4) 0.8371(3) 0.43822(12) 0.0340(6) Uani 1 1 d . . . . .
C21 C 0.8086(4) 0.9352(3) 0.37312(13) 0.0374(6) Uani 1 1 d . . . . .
C22 C 0.7299(4) 0.9734(3) 0.30648(13) 0.0362(6) Uani 1 1 d . . . . .
C23 C 0.5439(5) 0.9310(6) 0.2950(2) 0.0866(16) Uani 1 1 d . . . . .
H23 H 0.4682 0.8803 0.3277 0.104 Uiso 1 1 calc R . . . .
C24 C 0.4696(5) 0.9644(6) 0.2341(2) 0.0860(16) Uani 1 1 d . . . . .
H24 H 0.3428 0.9333 0.2267 0.103 Uiso 1 1 calc R . . . .
C25 C 0.8350(4) 1.0509(4) 0.25732(16) 0.0520(8) Uani 1 1 d . . . . .
H25 H 0.9620 1.0825 0.2635 0.062 Uiso 1 1 calc R . . . .
C26 C 0.7494(4) 1.0814(3) 0.19847(15) 0.0482(7) Uani 1 1 d . . . . .
H26 H 0.8223 1.1352 0.1658 0.058 Uiso 1 1 calc R . . . .
C28 C 0.2315(3) 0.7950(2) 0.01193(13) 0.0311(5) Uani 1 1 d . . . . .
C29 C 0.1099(3) 0.6422(2) 0.00590(12) 0.0288(5) Uani 1 1 d . . . . .
C30 C 0.0477(4) 0.5768(3) -0.05883(13) 0.0354(6) Uani 1 1 d . . . . .
C31 C -0.0615(4) 0.4348(3) -0.06538(13) 0.0348(6) Uani 1 1 d . . . . .
C27 C 0.2908(4) 1.2512(3) 0.15622(15) 0.0418(6) Uani 1 1 d . . . . .
H27 H 0.2492 1.3106 0.1805 0.050 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O7 2.3788(19) . ?
Cd1 O8 2.443(2) . ?
Cd1 O9 2.2083(18) . ?
Cd1 O10 2.2618(18) 2_675 ?
Cd1 N1 2.358(2) 1_464 ?
Cd1 N6 2.364(2) . ?
Cd1 C27 2.743(3) . ?
O1 C6 1.228(3) . ?
O2 C7 1.210(3) . ?
O3 C8 1.199(3) . ?
O4 C19 1.207(3) . ?
O5 C20 1.202(3) . ?
O6 C21 1.212(3) . ?
O7 C27 1.259(3) . ?
O8 C27 1.238(3) . ?
O9 C28 1.263(3) . ?
O10 Cd1 2.2618(18) 2_675 ?
O10 C28 1.253(3) . ?
N1 Cd1 2.358(2) 1_646 ?
N1 C1 1.339(3) . ?
N1 C2 1.340(3) . ?
N2 H2 0.8600 . ?
N2 N3 1.399(3) . ?
N2 C6 1.346(3) . ?
N3 C7 1.403(3) . ?
N3 C8 1.411(3) . ?
N4 N5 1.393(3) . ?
N4 C19 1.405(3) . ?
N4 C20 1.408(3) . ?
N5 H5 0.8600 . ?
N5 C21 1.341(4) . ?
N6 C24 1.325(4) . ?
N6 C26 1.326(4) . ?
C1 H1 0.9300 . ?
C1 C4 1.377(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.374(4) . ?
C3 H3 0.9300 . ?
C3 C5 1.385(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(3) . ?
C5 C6 1.494(3) . ?
C7 C11 1.482(3) . ?
C8 C9 1.481(3) . ?
C9 C10 1.415(3) . ?
C9 C18 1.377(4) . ?
C10 C11 1.416(3) . ?
C10 C15 1.411(3) . ?
C11 C12 1.381(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.403(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(4) . ?
C14 C15 1.411(3) . ?
C14 C20 1.486(3) . ?
C15 C16 1.413(3) . ?
C16 C17 1.374(4) . ?
C16 C19 1.480(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.400(4) . ?
C18 H18 0.9300 . ?
C21 C22 1.512(3) . ?
C22 C23 1.367(5) . ?
C22 C25 1.370(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.381(4) . ?
C26 H26 0.9300 . ?
C28 C29 1.504(3) . ?
C29 C30 1.391(4) . ?
C29 C31 1.402(3) 2_565 ?
C30 C31 1.391(4) . ?
C31 C29 1.402(3) 2_565 ?
C27 H27 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
O7 Cd1 O8 54.11(7) . . ?
O7 Cd1 C27 27.28(7) . . ?
O8 Cd1 C27 26.83(8) . . ?
O9 Cd1 O7 145.99(7) . . ?
O9 Cd1 O8 92.36(7) . . ?
O9 Cd1 O10 114.14(7) . 2_675 ?
O9 Cd1 N1 104.05(7) . 1_464 ?
O9 Cd1 N6 89.61(8) . . ?
O9 Cd1 C27 119.03(8) . . ?
O10 Cd1 O7 99.35(7) 2_675 . ?
O10 Cd1 O8 153.44(7) 2_675 . ?
O10 Cd1 N1 86.82(7) 2_675 1_464 ?
O10 Cd1 N6 85.53(7) 2_675 . ?
O10 Cd1 C27 126.62(8) 2_675 . ?
N1 Cd1 O7 82.74(7) 1_464 . ?
N1 Cd1 O8 88.50(8) 1_464 . ?
N1 Cd1 N6 166.17(8) 1_464 . ?
N1 Cd1 C27 84.97(8) 1_464 . ?
N6 Cd1 O7 87.14(8) . . ?
N6 Cd1 O8 93.21(8) . . ?
N6 Cd1 C27 90.37(8) . . ?
C27 O7 Cd1 92.68(16) . . ?
C27 O8 Cd1 90.20(18) . . ?
C28 O9 Cd1 119.82(16) . . ?
C28 O10 Cd1 136.30(17) . 2_675 ?
C1 N1 Cd1 118.72(17) . 1_646 ?
C1 N1 C2 117.1(2) . . ?
C2 N1 Cd1 124.01(17) . 1_646 ?
N3 N2 H2 121.3 . . ?
C6 N2 H2 121.3 . . ?
C6 N2 N3 117.4(2) . . ?
N2 N3 C7 116.5(2) . . ?
N2 N3 C8 116.6(2) . . ?
C7 N3 C8 126.8(2) . . ?
N5 N4 C19 116.2(2) . . ?
N5 N4 C20 116.5(2) . . ?
C19 N4 C20 127.2(2) . . ?
N4 N5 H5 120.7 . . ?
C21 N5 N4 118.6(2) . . ?
C21 N5 H5 120.7 . . ?
C24 N6 Cd1 119.5(2) . . ?
C24 N6 C26 116.4(2) . . ?
C26 N6 Cd1 124.11(18) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C4 123.6(2) . . ?
C4 C1 H1 118.2 . . ?
N1 C2 H2A 118.4 . . ?
N1 C2 C3 123.1(2) . . ?
C3 C2 H2A 118.4 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C5 119.4(2) . . ?
C5 C3 H3 120.3 . . ?
C1 C4 H4 120.7 . . ?
C1 C4 C5 118.7(2) . . ?
C5 C4 H4 120.7 . . ?
C3 C5 C4 118.0(2) . . ?
C3 C5 C6 116.9(2) . . ?
C4 C5 C6 125.1(2) . . ?
O1 C6 N2 122.7(2) . . ?
O1 C6 C5 120.6(2) . . ?
N2 C6 C5 116.7(2) . . ?
O2 C7 N3 120.5(2) . . ?
O2 C7 C11 124.0(2) . . ?
N3 C7 C11 115.4(2) . . ?
O3 C8 N3 121.2(2) . . ?
O3 C8 C9 124.3(3) . . ?
N3 C8 C9 114.4(2) . . ?
C10 C9 C8 119.7(2) . . ?
C18 C9 C8 119.7(2) . . ?
C18 C9 C10 120.5(2) . . ?
C9 C10 C11 121.5(2) . . ?
C15 C10 C9 119.2(2) . . ?
C15 C10 C11 119.3(2) . . ?
C10 C11 C7 119.6(2) . . ?
C12 C11 C7 120.3(2) . . ?
C12 C11 C10 120.1(2) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.7(2) . . ?
C13 C14 C20 119.6(2) . . ?
C15 C14 C20 119.5(2) . . ?
C10 C15 C16 118.7(2) . . ?
C14 C15 C10 119.2(2) . . ?
C14 C15 C16 122.1(2) . . ?
C15 C16 C19 119.7(2) . . ?
C17 C16 C15 120.9(2) . . ?
C17 C16 C19 119.4(2) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C9 C18 C17 120.1(2) . . ?
C9 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
O4 C19 N4 120.6(2) . . ?
O4 C19 C16 124.3(3) . . ?
N4 C19 C16 115.1(2) . . ?
O5 C20 N4 120.8(2) . . ?
O5 C20 C14 124.0(2) . . ?
N4 C20 C14 115.1(2) . . ?
O6 C21 N5 123.9(2) . . ?
O6 C21 C22 122.7(3) . . ?
N5 C21 C22 113.4(2) . . ?
C23 C22 C21 118.5(3) . . ?
C23 C22 C25 117.9(3) . . ?
C25 C22 C21 123.6(3) . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
N6 C24 C23 123.6(3) . . ?
N6 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
C22 C25 H25 120.5 . . ?
C22 C25 C26 119.0(3) . . ?
C26 C25 H25 120.5 . . ?
N6 C26 C25 123.8(3) . . ?
N6 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
O9 C28 C29 117.1(2) . . ?
O10 C28 O9 124.3(2) . . ?
O10 C28 C29 118.6(2) . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 C31 119.9(2) . 2_565 ?
C31 C29 C28 120.1(2) 2_565 . ?
C29 C30 C31 120.7(2) . . ?
C30 C31 C29 119.4(2) . 2_565 ?
Cd1 C27 H27 178.4 . . ?
O7 C27 Cd1 60.03(14) . . ?
O7 C27 H27 118.5 . . ?
O8 C27 Cd1 62.97(16) . . ?
O8 C27 O7 123.0(3) . . ?
O8 C27 H27 118.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_a_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1577758'
_audit_update_record             
;
2018-05-03 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2018-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H24 Cd N7 O11'
_chemical_formula_sum            'C37 H24 Cd N7 O11'
_chemical_formula_weight         855.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1261(7)
_cell_length_b                   13.8772(9)
_cell_length_c                   14.7762(10)
_cell_angle_alpha                88.2020(10)
_cell_angle_beta                 72.8610(10)
_cell_angle_gamma                71.6670(10)
_cell_volume                     1879.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6901
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.378
_cell_measurement_theta_min      2.366
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14047
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.415
_diffrn_reflns_theta_min         1.445
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8289
_reflns_number_total             9336
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+1.1260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1031
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C2(H2A), C3(H3), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C23(H23), C24(H24), C28(H28), C29(H29),
  C30(H30), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.61994(2) 0.52661(2) 0.23026(2) 0.02804(6) Uani 1 1 d . . . . .
O1 O 0.6885(2) 0.17737(18) -0.26126(15) 0.0519(6) Uani 1 1 d . . . . .
O2 O 1.1383(2) 0.21045(17) -0.38477(16) 0.0521(6) Uani 1 1 d . . . . .
O3 O 1.0392(2) 0.17246(15) -0.18104(15) 0.0478(5) Uani 1 1 d . . . . .
O4 O 0.3786(3) 0.89876(17) 0.63093(16) 0.0568(6) Uani 1 1 d . . . . .
O5 O 0.0024(3) 0.92178(17) 0.72682(14) 0.0512(5) Uani 1 1 d . . . . .
O6 O 0.3895(3) 0.78640(19) 0.83923(17) 0.0608(7) Uani 1 1 d . . . . .
O7 O 0.4870(2) 0.42063(15) 0.29370(17) 0.0437(5) Uani 1 1 d . . . . .
O8 O 0.3566(2) 0.54625(16) 0.23031(15) 0.0429(5) Uani 1 1 d . . . . .
O9 O -0.1975(2) 0.39635(16) 0.27264(15) 0.0424(5) Uani 1 1 d . . . . .
O10 O -0.13737(19) 0.53341(15) 0.22552(14) 0.0356(4) Uani 1 1 d . . . . .
O11 O 0.5990(3) 0.65680(19) 0.13289(19) 0.0637(7) Uani 1 1 d . . . . .
N1 N 0.9129(3) 0.19248(17) -0.32396(15) 0.0358(5) Uani 1 1 d . . . . .
N2 N 0.8754(3) 0.26755(17) -0.25138(16) 0.0387(5) Uani 1 1 d . . . . .
H2 H 0.8144 0.3266 -0.2523 0.046 Uiso 1 1 calc R . . . .
N3 N 0.7274(3) 0.43615(18) 0.07796(16) 0.0377(5) Uani 1 1 d . . . . .
N4 N 0.5329(2) 0.62947(17) 0.37010(14) 0.0321(4) Uani 1 1 d . . . . .
N5 N 0.2645(3) 0.78833(17) 0.70287(15) 0.0382(5) Uani 1 1 d . . . . .
H5 H 0.2533 0.7299 0.6988 0.046 Uiso 1 1 calc R . . . .
N6 N 0.1920(3) 0.85073(16) 0.78622(15) 0.0368(5) Uani 1 1 d . . . . .
N7 N 0.6577(5) 0.7720(3) 0.0372(3) 0.0793(11) Uani 1 1 d . . . . .
C1 C 0.9104(3) -0.08215(18) -0.53968(17) 0.0298(5) Uani 1 1 d . . . . .
C2 C 0.7711(3) -0.0459(2) -0.47770(19) 0.0370(6) Uani 1 1 d . . . . .
H2A H 0.7002 -0.0730 -0.4825 0.044 Uiso 1 1 calc R . . . .
C3 C 0.7355(3) 0.0318(2) -0.40719(19) 0.0363(5) Uani 1 1 d . . . . .
H3 H 0.6417 0.0554 -0.3651 0.044 Uiso 1 1 calc R . . . .
C4 C 0.8400(3) 0.07257(18) -0.40081(16) 0.0286(5) Uani 1 1 d . . . . .
C5 C 0.9821(3) 0.03954(17) -0.46520(15) 0.0258(4) Uani 1 1 d . . . . .
C6 C 0.8036(3) 0.15014(19) -0.32280(18) 0.0327(5) Uani 1 1 d . . . . .
C7 C 1.0538(3) 0.1671(2) -0.38880(18) 0.0353(5) Uani 1 1 d . . . . .
C8 C 0.9357(3) 0.24632(19) -0.18023(18) 0.0337(5) Uani 1 1 d . . . . .
C9 C 0.8599(3) 0.32062(19) -0.09460(17) 0.0314(5) Uani 1 1 d . . . . .
C10 C 0.7102(3) 0.3502(2) -0.05366(19) 0.0371(6) Uani 1 1 d . . . . .
H10 H 0.6515 0.3326 -0.0838 0.044 Uiso 1 1 calc R . . . .
C11 C 0.6493(3) 0.4062(2) 0.03262(19) 0.0374(6) Uani 1 1 d . . . . .
H11 H 0.5490 0.4240 0.0605 0.045 Uiso 1 1 calc R . . . .
C12 C 0.8709(4) 0.4116(3) 0.0348(2) 0.0523(8) Uani 1 1 d . . . . .
H12 H 0.9262 0.4351 0.0635 0.063 Uiso 1 1 calc R . . . .
C13 C 0.9412(3) 0.3537(3) -0.0495(2) 0.0502(8) Uani 1 1 d . . . . .
H13 H 1.0418 0.3371 -0.0758 0.060 Uiso 1 1 calc R . . . .
C14 C 0.4163(4) 0.6217(3) 0.4361(2) 0.0684(12) Uani 1 1 d . . . . .
H14 H 0.3739 0.5748 0.4243 0.082 Uiso 1 1 calc R . . . .
C15 C 0.3537(4) 0.6795(3) 0.5220(2) 0.0630(11) Uani 1 1 d . . . . .
H15 H 0.2716 0.6715 0.5662 0.076 Uiso 1 1 calc R . . . .
C16 C 0.4154(3) 0.74899(19) 0.54034(17) 0.0299(5) Uani 1 1 d . . . . .
C17 C 0.5329(4) 0.7593(3) 0.4719(2) 0.0531(9) Uani 1 1 d . . . . .
H17 H 0.5745 0.8079 0.4806 0.064 Uiso 1 1 calc R . . . .
C18 C 0.5904(3) 0.6965(3) 0.3885(2) 0.0490(8) Uani 1 1 d . . . . .
H18 H 0.6736 0.7022 0.3437 0.059 Uiso 1 1 calc R . . . .
C19 C 0.3520(3) 0.81948(19) 0.62875(18) 0.0330(5) Uani 1 1 d . . . . .
C20 C 0.0521(3) 0.91640(19) 0.79264(18) 0.0343(5) Uani 1 1 d . . . . .
C21 C 0.2676(3) 0.8434(2) 0.85386(19) 0.0383(6) Uani 1 1 d . . . . .
C22 C 0.1840(3) 0.90767(18) 0.94330(18) 0.0323(5) Uani 1 1 d . . . . .
C23 C 0.2492(3) 0.9050(2) 1.01357(19) 0.0368(6) Uani 1 1 d . . . . .
H23 H 0.3455 0.8644 1.0038 0.044 Uiso 1 1 calc R . . . .
C24 C 0.1712(3) 0.9633(2) 1.09991(19) 0.0365(5) Uani 1 1 d . . . . .
H24 H 0.2156 0.9606 1.1472 0.044 Uiso 1 1 calc R . . . .
C25 C 0.0298(3) 1.02412(18) 1.11465(17) 0.0304(5) Uani 1 1 d . . . . .
C26 C -0.0395(3) 1.02959(17) 1.04363(16) 0.0279(5) Uani 1 1 d . . . . .
C27 C 0.2685(3) 0.40546(19) 0.27615(17) 0.0289(5) Uani 1 1 d . . . . .
C28 C 0.3049(3) 0.3052(2) 0.3021(2) 0.0383(6) Uani 1 1 d . . . . .
H28 H 0.3935 0.2751 0.3141 0.046 Uiso 1 1 calc R . . . .
C29 C 0.2088(3) 0.2504(2) 0.3102(3) 0.0468(7) Uani 1 1 d . . . . .
H29 H 0.2341 0.1829 0.3258 0.056 Uiso 1 1 calc R . . . .
C30 C 0.0759(3) 0.2962(2) 0.2949(2) 0.0404(6) Uani 1 1 d . . . . .
H30 H 0.0106 0.2601 0.3019 0.049 Uiso 1 1 calc R . . . .
C31 C 0.0387(3) 0.39648(19) 0.26900(17) 0.0300(5) Uani 1 1 d . . . . .
C32 C 0.1362(2) 0.44999(19) 0.25921(17) 0.0278(5) Uani 1 1 d . . . . .
H32 H 0.1124 0.5165 0.2411 0.033 Uiso 1 1 calc R . . . .
C33 C 0.3775(2) 0.46168(19) 0.26634(17) 0.0304(5) Uani 1 1 d . . . . .
C34 C -0.1080(3) 0.4460(2) 0.25474(17) 0.0308(5) Uani 1 1 d . . . . .
C35 C 0.6158(4) 0.7384(3) 0.1233(3) 0.0549(8) Uani 1 1 d . . . . .
C36 C 0.6857(7) 0.7108(6) -0.0468(3) 0.127(2) Uani 1 1 d . . . . .
H36A H 0.7143 0.7469 -0.1017 0.190 Uiso 1 1 calc R . . . .
H36B H 0.7625 0.6483 -0.0489 0.190 Uiso 1 1 calc R . . . .
H36C H 0.5988 0.6961 -0.0461 0.190 Uiso 1 1 calc R . . . .
C37 C 0.6805(12) 0.8694(7) 0.0273(7) 0.205(5) Uani 1 1 d . . . . .
H37A H 0.7100 0.8816 -0.0388 0.308 Uiso 1 1 calc R . . . .
H37B H 0.5914 0.9216 0.0593 0.308 Uiso 1 1 calc R . . . .
H37C H 0.7552 0.8699 0.0547 0.308 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O7 2.295(2) . ?
Cd1 O8 2.5936(19) . ?
Cd1 O9 2.364(2) 1_655 ?
Cd1 O10 2.4692(17) 1_655 ?
Cd1 O11 2.270(2) . ?
Cd1 N3 2.387(2) . ?
Cd1 N4 2.325(2) . ?
Cd1 C34 2.756(2) 1_655 ?
O1 C6 1.204(3) . ?
O2 C7 1.206(3) . ?
O3 C8 1.211(3) . ?
O4 C19 1.215(3) . ?
O5 C20 1.210(3) . ?
O6 C21 1.198(3) . ?
O7 C33 1.253(3) . ?
O8 C33 1.256(3) . ?
O9 Cd1 2.364(2) 1_455 ?
O9 C34 1.267(3) . ?
O10 Cd1 2.4692(17) 1_455 ?
O10 C34 1.250(3) . ?
O11 C35 1.195(4) . ?
N1 N2 1.400(3) . ?
N1 C6 1.403(3) . ?
N1 C7 1.406(3) . ?
N2 H2 0.8600 . ?
N2 C8 1.346(4) . ?
N3 C11 1.335(3) . ?
N3 C12 1.338(4) . ?
N4 C14 1.323(4) . ?
N4 C18 1.315(3) . ?
N5 H5 0.8600 . ?
N5 N6 1.393(3) . ?
N5 C19 1.346(3) . ?
N6 C20 1.401(4) . ?
N6 C21 1.411(4) . ?
N7 C35 1.336(5) . ?
N7 C36 1.432(7) . ?
N7 C37 1.437(7) . ?
C1 C2 1.379(4) . ?
C1 C5 1.413(3) 2_754 ?
C1 C7 1.490(3) 2_754 ?
C2 H2A 0.9300 . ?
C2 C3 1.408(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(4) . ?
C4 C5 1.411(3) . ?
C4 C6 1.484(3) . ?
C5 C1 1.413(3) 2_754 ?
C5 C5 1.412(4) 2_754 ?
C7 C1 1.490(3) 2_754 ?
C8 C9 1.505(3) . ?
C9 C10 1.384(4) . ?
C9 C13 1.384(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.372(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.388(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(4) . ?
C16 C17 1.359(4) . ?
C16 C19 1.505(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(4) . ?
C18 H18 0.9300 . ?
C20 C25 1.489(3) 2_577 ?
C21 C22 1.483(3) . ?
C22 C23 1.379(4) . ?
C22 C26 1.407(4) 2_577 ?
C23 H23 0.9300 . ?
C23 C24 1.405(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.370(4) . ?
C25 C20 1.489(3) 2_577 ?
C25 C26 1.413(3) . ?
C26 C22 1.407(4) 2_577 ?
C26 C26 1.422(4) 2_577 ?
C27 C28 1.395(4) . ?
C27 C32 1.381(3) . ?
C27 C33 1.513(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.390(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.377(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.395(4) . ?
C31 C32 1.385(3) . ?
C31 C34 1.502(3) . ?
C32 H32 0.9300 . ?
C34 Cd1 2.756(2) 1_455 ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Cd1 O8 53.06(7) . . ?
O7 Cd1 O9 81.02(6) . 1_655 ?
O7 Cd1 O10 134.55(7) . 1_655 ?
O7 Cd1 N3 94.60(8) . . ?
O7 Cd1 N4 93.10(8) . . ?
O7 Cd1 C34 108.01(7) . 1_655 ?
O8 Cd1 C34 160.96(7) . 1_655 ?
O9 Cd1 O8 133.69(6) 1_655 . ?
O9 Cd1 O10 54.27(6) 1_655 1_655 ?
O9 Cd1 N3 83.89(8) 1_655 . ?
O9 Cd1 C34 27.30(7) 1_655 1_655 ?
O10 Cd1 O8 171.95(6) 1_655 . ?
O10 Cd1 C34 26.97(7) 1_655 1_655 ?
O11 Cd1 O7 136.12(9) . . ?
O11 Cd1 O8 83.75(9) . . ?
O11 Cd1 O9 139.70(8) . 1_655 ?
O11 Cd1 O10 89.02(9) . 1_655 ?
O11 Cd1 N3 78.84(9) . . ?
O11 Cd1 N4 95.50(9) . . ?
O11 Cd1 C34 114.60(9) . 1_655 ?
N3 Cd1 O8 93.24(8) . . ?
N3 Cd1 O10 88.84(7) . 1_655 ?
N3 Cd1 C34 85.89(8) . 1_655 ?
N4 Cd1 O8 91.30(7) . . ?
N4 Cd1 O9 97.44(8) . 1_655 ?
N4 Cd1 O10 85.83(7) . 1_655 ?
N4 Cd1 N3 172.30(8) . . ?
N4 Cd1 C34 91.83(7) . 1_655 ?
C33 O7 Cd1 98.73(17) . . ?
C33 O8 Cd1 84.78(14) . . ?
C34 O9 Cd1 93.87(16) . 1_455 ?
C34 O10 Cd1 89.41(14) . 1_455 ?
C35 O11 Cd1 141.1(3) . . ?
N2 N1 C6 115.2(2) . . ?
N2 N1 C7 117.6(2) . . ?
C6 N1 C7 127.2(2) . . ?
N1 N2 H2 120.3 . . ?
C8 N2 N1 119.3(2) . . ?
C8 N2 H2 120.3 . . ?
C11 N3 Cd1 122.32(18) . . ?
C11 N3 C12 116.9(2) . . ?
C12 N3 Cd1 120.82(18) . . ?
C14 N4 Cd1 118.48(18) . . ?
C18 N4 Cd1 124.61(17) . . ?
C18 N4 C14 116.9(2) . . ?
N6 N5 H5 120.0 . . ?
C19 N5 H5 120.0 . . ?
C19 N5 N6 120.0(2) . . ?
N5 N6 C20 115.9(2) . . ?
N5 N6 C21 117.2(2) . . ?
C20 N6 C21 126.9(2) . . ?
C35 N7 C36 121.0(4) . . ?
C35 N7 C37 120.3(5) . . ?
C36 N7 C37 118.7(6) . . ?
C2 C1 C5 120.2(2) . 2_754 ?
C2 C1 C7 119.3(2) . 2_754 ?
C5 C1 C7 120.5(2) 2_754 2_754 ?
C1 C2 H2A 119.7 . . ?
C1 C2 C3 120.5(2) . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 121.1(2) . . ?
C3 C4 C6 119.2(2) . . ?
C5 C4 C6 119.7(2) . . ?
C4 C5 C1 121.6(2) . 2_754 ?
C4 C5 C5 119.0(3) . 2_754 ?
C5 C5 C1 119.4(3) 2_754 2_754 ?
O1 C6 N1 120.2(2) . . ?
O1 C6 C4 123.9(2) . . ?
N1 C6 C4 115.9(2) . . ?
O2 C7 N1 121.7(2) . . ?
O2 C7 C1 123.5(2) . 2_754 ?
N1 C7 C1 114.7(2) . 2_754 ?
O3 C8 N2 124.6(2) . . ?
O3 C8 C9 120.9(2) . . ?
N2 C8 C9 114.5(2) . . ?
C10 C9 C8 121.7(2) . . ?
C10 C9 C13 118.1(2) . . ?
C13 C9 C8 119.8(2) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 H10 120.5 . . ?
N3 C11 C10 123.2(3) . . ?
N3 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
N3 C12 H12 118.1 . . ?
N3 C12 C13 123.9(3) . . ?
C13 C12 H12 118.1 . . ?
C9 C13 H13 120.6 . . ?
C12 C13 C9 118.8(3) . . ?
C12 C13 H13 120.6 . . ?
N4 C14 H14 118.1 . . ?
N4 C14 C15 123.7(3) . . ?
C15 C14 H14 118.1 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.7(3) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 C19 123.1(2) . . ?
C17 C16 C15 118.0(2) . . ?
C17 C16 C19 118.7(2) . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
N4 C18 C17 123.2(3) . . ?
N4 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
O4 C19 N5 123.6(2) . . ?
O4 C19 C16 121.3(2) . . ?
N5 C19 C16 115.1(2) . . ?
O5 C20 N6 121.1(2) . . ?
O5 C20 C25 123.4(3) . 2_577 ?
N6 C20 C25 115.5(2) . 2_577 ?
O6 C21 N6 121.0(2) . . ?
O6 C21 C22 123.6(3) . . ?
N6 C21 C22 115.4(2) . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 C26 120.4(2) . 2_577 ?
C26 C22 C21 120.3(2) 2_577 . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 119.4(2) . 2_577 ?
C24 C25 C26 120.8(2) . . ?
C26 C25 C20 119.8(2) . 2_577 ?
C22 C26 C25 121.8(2) 2_577 . ?
C22 C26 C26 119.2(3) 2_577 2_577 ?
C25 C26 C26 119.0(3) . 2_577 ?
C28 C27 C33 118.3(2) . . ?
C32 C27 C28 119.6(2) . . ?
C32 C27 C33 122.0(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C34 119.7(2) . . ?
C32 C31 C30 119.5(2) . . ?
C32 C31 C34 120.8(2) . . ?
C27 C32 C31 120.6(2) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
O7 C33 O8 122.6(2) . . ?
O7 C33 C27 118.1(2) . . ?
O8 C33 C27 119.4(2) . . ?
O9 C34 Cd1 58.83(13) . 1_455 ?
O9 C34 C31 118.0(2) . . ?
O10 C34 Cd1 63.61(13) . 1_455 ?
O10 C34 O9 122.4(2) . . ?
O10 C34 C31 119.5(2) . . ?
C31 C34 Cd1 176.82(18) . 1_455 ?
O11 C35 N7 121.2(4) . . ?
N7 C36 H36A 109.5 . . ?
N7 C36 H36B 109.5 . . ?
N7 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N7 C37 H37A 109.5 . . ?
N7 C37 H37B 109.5 . . ?
N7 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
