# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2044482'
loop_
_audit_author_name
_audit_author_address
'Song-De Han'
;Qingdao university
China
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2020-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H20 N4 O6 Zn'
_chemical_formula_weight         633.90

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   19.5298(15)
_cell_length_b                   12.4998(8)
_cell_length_c                   15.231(2)
_cell_angle_alpha                90
_cell_angle_beta                 134.673(6)
_cell_angle_gamma                90
_cell_volume                     2644.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2281
_cell_measurement_theta_min      3.2500
_cell_measurement_theta_max      31.7690

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.987
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4492
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.690
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_full        25.003
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2333
_reflns_number_gt                2058
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0345P)²+1.4359P] 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_number_reflns         2333
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0698
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
Zn1 Zn 0.500000 0.10340(2) 0.250000 0.02640(12) Uani 1 2 d S T P . .
O1 O 0.55256(10) 0.25349(10) 0.24414(12) 0.0294(3) Uani 1 1 d . . . . .
O2 O 0.64974(12) 0.35701(13) 0.51238(15) 0.0480(4) Uani 1 1 d . . . . .
O3 O 0.56585(11) 0.44425(12) 0.53424(13) 0.0391(4) Uani 1 1 d . . . . .
N1 N 0.60883(12) 0.07370(12) 0.44005(14) 0.0266(4) Uani 1 1 d . . . . .
N2 N 0.43492(12) -0.01996(12) 0.27454(15) 0.0280(4) Uani 1 1 d . . . . .
C15 C 0.59315(14) -0.01285(14) 0.47734(17) 0.0250(4) Uani 1 1 d . . . . .
C4 C 0.53706(14) 0.47904(15) 0.35508(17) 0.0253(4) Uani 1 1 d . . . . .
C14 C 0.50041(14) -0.06252(14) 0.38918(18) 0.0256(4) Uani 1 1 d . . . . .
C3 C 0.500000 0.4227(2) 0.250000 0.0216(5) Uani 1 2 d S T P . .
C10 C 0.66328(15) -0.05451(16) 0.59675(18) 0.0313(5) Uani 1 1 d . . . . .
C2 C 0.58792(14) 0.42138(15) 0.47418(17) 0.0277(4) Uani 1 1 d . . . . .
C13 C 0.48057(15) -0.15211(15) 0.42382(19) 0.0306(4) Uani 1 1 d . . . . .
C5 C 0.53480(17) 0.59027(16) 0.3530(2) 0.0376(5) Uani 1 1 d . . . . .
H5 H 0.556963 0.627580 0.421826 0.045 Uiso 1 1 calc R U . . .
C12 C 0.55339(17) -0.19150(16) 0.5471(2) 0.0372(5) Uani 1 1 d . . . . .
H12 H 0.540542 -0.250631 0.570686 0.045 Uiso 1 1 calc R U . . .
C7 C 0.69412(15) 0.12063(16) 0.52038(19) 0.0337(5) Uani 1 1 d . . . . .
H7 H 0.705018 0.180553 0.495406 0.040 Uiso 1 1 calc R U . . .
C11 C 0.63989(17) -0.14460(17) 0.6293(2) 0.0383(5) Uani 1 1 d . . . . .
H11 H 0.685783 -0.171230 0.709417 0.046 Uiso 1 1 calc R U . . .
C18 C 0.38866(17) -0.19736(17) 0.3343(2) 0.0404(5) Uani 1 1 d . . . . .
H18 H 0.372474 -0.256971 0.353097 0.049 Uiso 1 1 calc R U . . .
C8 C 0.76805(15) 0.08391(18) 0.6406(2) 0.0403(5) Uani 1 1 d . . . . .
H8 H 0.827185 0.118805 0.694674 0.048 Uiso 1 1 calc R U . . .
C16 C 0.34884(16) -0.06420(18) 0.1933(2) 0.0378(5) Uani 1 1 d . . . . .
H16 H 0.303012 -0.034376 0.114836 0.045 Uiso 1 1 calc R U . . .
C9 C 0.75305(16) -0.00336(19) 0.6781(2) 0.0414(5) Uani 1 1 d . . . . .
H9 H 0.802395 -0.029287 0.757968 0.050 Uiso 1 1 calc R U . . .
C6 C 0.500000 0.6461(2) 0.250000 0.0468(9) Uani 1 2 d S T P . .
H6 H 0.500000 0.720487 0.249999 0.056 Uiso 1 2 calc R U P . .
C17 C 0.32348(18) -0.15358(19) 0.2199(2) 0.0452(6) Uani 1 1 d . . . . .
H17 H 0.262235 -0.183026 0.159580 0.054 Uiso 1 1 calc R U . . .
C1 C 0.500000 0.3025(2) 0.250000 0.0234(6) Uani 1 2 d S T P . .
H3 H 0.500000 0.500000 0.500000 0.106(16) Uiso 1 2 d S . P . .


_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
Zn1 N1 2.0937(16) . ?
Zn1 N1 2.0937(16) 2_655 ?
Zn1 O1 2.1703(13) . ?
Zn1 O1 2.1703(13) 2_655 ?
Zn1 N2 2.1910(16) . ?
Zn1 N2 2.1910(15) 2_655 ?
O1 C1 1.2511(18) . ?
O2 C2 1.207(2) . ?
O3 C2 1.288(2) . ?
O3 H3 1.2119(15) . ?
N1 C7 1.323(3) . ?
N1 C15 1.353(2) . ?
N2 C16 1.318(3) . ?
N2 C14 1.352(2) . ?
C15 C10 1.397(3) . ?
C15 C14 1.432(3) . ?
C4 C5 1.391(3) . ?
C4 C3 1.397(2) . ?
C4 C2 1.504(3) . ?
C14 C13 1.403(3) . ?
C3 C1 1.503(3) . ?
C10 C9 1.401(3) . ?
C10 C11 1.429(3) . ?
C13 C18 1.400(3) . ?
C13 C12 1.427(3) . ?
C5 C6 1.383(3) . ?
C5 H5 0.9300 . ?
C12 C11 1.338(3) . ?
C12 H12 0.9300 . ?
C7 C8 1.389(3) . ?
C7 H7 0.9300 . ?
C11 H11 0.9300 . ?
C18 C17 1.355(3) . ?
C18 H18 0.9300 . ?
C8 C9 1.356(3) . ?
C8 H8 0.9300 . ?
C16 C17 1.393(3) . ?
C16 H16 0.9300 . ?
C9 H9 0.9300 . ?
C6 H6 0.9300 . ?
C17 H17 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
N1 Zn1 N1 159.58(9) . 2_655 ?
N1 Zn1 O1 99.23(6) . . ?
N1 Zn1 O1 98.40(6) 2_655 . ?
N1 Zn1 O1 98.41(6) . 2_655 ?
N1 Zn1 O1 99.23(6) 2_655 2_655 ?
O1 Zn1 O1 60.35(7) . 2_655 ?
N1 Zn1 N2 77.65(6) . . ?
N1 Zn1 N2 87.96(6) 2_655 . ?
O1 Zn1 N2 164.41(5) . . ?
O1 Zn1 N2 104.69(5) 2_655 . ?
N1 Zn1 N2 87.95(6) . 2_655 ?
N1 Zn1 N2 77.65(6) 2_655 2_655 ?
O1 Zn1 N2 104.69(5) . 2_655 ?
O1 Zn1 N2 164.41(5) 2_655 2_655 ?
N2 Zn1 N2 90.54(9) . 2_655 ?
C1 O1 Zn1 89.13(12) . . ?
C2 O3 H3 127.29(14) . . ?
C7 N1 C15 118.40(17) . . ?
C7 N1 Zn1 126.46(14) . . ?
C15 N1 Zn1 114.37(13) . . ?
C16 N2 C14 118.10(17) . . ?
C16 N2 Zn1 130.18(14) . . ?
C14 N2 Zn1 111.21(12) . . ?
N1 C15 C10 122.71(18) . . ?
N1 C15 C14 117.61(17) . . ?
C10 C15 C14 119.68(17) . . ?
C5 C4 C3 119.71(18) . . ?
C5 C4 C2 119.32(16) . . ?
C3 C4 C2 120.71(17) . . ?
N2 C14 C13 122.62(18) . . ?
N2 C14 C15 117.70(16) . . ?
C13 C14 C15 119.68(18) . . ?
C4 C3 C4 119.5(2) 2_655 . ?
C4 C3 C1 120.27(11) 2_655 . ?
C4 C3 C1 120.27(11) . . ?
C15 C10 C9 116.94(19) . . ?
C15 C10 C11 119.1(2) . . ?
C9 C10 C11 124.00(19) . . ?
O2 C2 O3 121.77(18) . . ?
O2 C2 C4 119.32(17) . . ?
O3 C2 C4 118.89(17) . . ?
C18 C13 C14 117.38(19) . . ?
C18 C13 C12 123.48(19) . . ?
C14 C13 C12 119.14(19) . . ?
C6 C5 C4 120.82(19) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C11 C12 C13 120.97(19) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
N1 C7 C8 122.6(2) . . ?
N1 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C12 C11 C10 121.45(19) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C17 C18 C13 119.44(19) . . ?
C17 C18 H18 120.3 . . ?
C13 C18 H18 120.3 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
N2 C16 C17 122.9(2) . . ?
N2 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C5 C6 C5 119.4(3) . 2_655 ?
C5 C6 H6 120.3 . . ?
C5 C6 H6 120.3 2_655 . ?
C18 C17 C16 119.5(2) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
O1 C1 O1 121.4(2) . 2_655 ?
O1 C1 C3 119.30(12) . . ?
O1 C1 C3 119.30(12) 2_655 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C15 C10 -0.1(3) . . . . ?
Zn1 N1 C15 C10 170.53(14) . . . . ?
C7 N1 C15 C14 179.95(17) . . . . ?
Zn1 N1 C15 C14 -9.4(2) . . . . ?
C16 N2 C14 C13 0.9(3) . . . . ?
Zn1 N2 C14 C13 -171.77(14) . . . . ?
C16 N2 C14 C15 -178.96(18) . . . . ?
Zn1 N2 C14 C15 8.3(2) . . . . ?
N1 C15 C14 N2 0.3(3) . . . . ?
C10 C15 C14 N2 -179.62(17) . . . . ?
N1 C15 C14 C13 -179.60(16) . . . . ?
C10 C15 C14 C13 0.5(3) . . . . ?
C5 C4 C3 C4 1.35(15) . . . 2_655 ?
C2 C4 C3 C4 -172.8(2) . . . 2_655 ?
C5 C4 C3 C1 -178.65(15) . . . . ?
C2 C4 C3 C1 7.2(2) . . . . ?
N1 C15 C10 C9 -0.9(3) . . . . ?
C14 C15 C10 C9 179.02(18) . . . . ?
N1 C15 C10 C11 178.46(17) . . . . ?
C14 C15 C10 C11 -1.6(3) . . . . ?
C5 C4 C2 O2 -125.6(2) . . . . ?
C3 C4 C2 O2 48.5(3) . . . . ?
C5 C4 C2 O3 52.6(3) . . . . ?
C3 C4 C2 O3 -133.29(18) . . . . ?
N2 C14 C13 C18 -0.2(3) . . . . ?
C15 C14 C13 C18 179.75(18) . . . . ?
N2 C14 C13 C12 -179.40(18) . . . . ?
C15 C14 C13 C12 0.5(3) . . . . ?
C3 C4 C5 C6 -2.7(3) . . . . ?
C2 C4 C5 C6 171.45(17) . . . . ?
C18 C13 C12 C11 -179.5(2) . . . . ?
C14 C13 C12 C11 -0.3(3) . . . . ?
C15 N1 C7 C8 0.6(3) . . . . ?
Zn1 N1 C7 C8 -168.79(16) . . . . ?
C13 C12 C11 C10 -0.9(3) . . . . ?
C15 C10 C11 C12 1.9(3) . . . . ?
C9 C10 C11 C12 -178.8(2) . . . . ?
C14 C13 C18 C17 -0.2(3) . . . . ?
C12 C13 C18 C17 179.0(2) . . . . ?
N1 C7 C8 C9 0.0(3) . . . . ?
C14 N2 C16 C17 -1.4(3) . . . . ?
Zn1 N2 C16 C17 169.73(17) . . . . ?
C7 C8 C9 C10 -1.0(3) . . . . ?
C15 C10 C9 C8 1.5(3) . . . . ?
C11 C10 C9 C8 -177.9(2) . . . . ?
C4 C5 C6 C5 1.38(15) . . . 2_655 ?
C13 C18 C17 C16 -0.1(4) . . . . ?
N2 C16 C17 C18 1.0(4) . . . . ?
Zn1 O1 C1 O1 -0.002(0) . . . 2_655 ?
Zn1 O1 C1 C3 180.000(0) . . . . ?
C4 C3 C1 O1 67.24(11) 2_655 . . . ?
C4 C3 C1 O1 -112.76(11) . . . . ?
C4 C3 C1 O1 -112.76(11) 2_655 . . 2_655 ?
C4 C3 C1 O1 67.24(11) . . . 2_655 ?

_refine_diff_density_max         0.246
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.050

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

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2044483'
loop_
_audit_author_name
_audit_author_address
'Song-De Han'
;Qingdao university
China
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2020-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H20 Cd N4 O6'
_chemical_formula_sum            'C33 H20 Cd N4 O6'
_chemical_formula_weight         680.93

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.7923(10)
_cell_length_b                   23.8761(13)
_cell_length_c                   13.5081(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.367(6)
_cell_angle_gamma                90
_cell_volume                     5406.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3549
_cell_measurement_theta_min      3.0420
_cell_measurement_theta_max      27.6910

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.865
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21073
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.575
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.008
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9507
_reflns_number_gt                5218
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0275P)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         9507
_refine_ls_number_parameters     795
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_restrained_S_all      0.922
_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
C1 C 0.3511(3) -0.0846(2) 0.8308(4) 0.0315(12) Uani 1 1 d . . . . .
C2 C 0.4941(2) -0.0350(2) 0.7599(3) 0.0268(13) Uani 1 1 d . . . . .
C3 C 0.6250(3) -0.1122(2) 0.7016(4) 0.0361(13) Uani 1 1 d . . . . .
C4 C 1.1427(3) 0.8333(2) 0.6626(3) 0.0300(12) Uani 1 1 d . . . . .
C5 C 1.0031(2) 0.7846(2) 0.7449(3) 0.0237(13) Uani 1 1 d . . . . .
C6 C 0.8730(3) 0.8622(2) 0.7976(4) 0.0347(13) Uani 1 1 d . . . . .
C7 C 0.4120(3) -0.1209(2) 0.7845(3) 0.0300(12) Uani 1 1 d . . . . .
C8 C 0.3987(3) -0.17825(19) 0.7764(4) 0.0408(13) Uani 1 1 d . . . . .
H8 H 0.350019 -0.193299 0.792575 0.049 Uiso 1 1 calc R U . . .
C9 C 0.4576(3) -0.2127(2) 0.7443(4) 0.0484(16) Uani 1 1 d . . . . .
H9 H 0.448308 -0.250908 0.737696 0.058 Uiso 1 1 calc R U . . .
C10 C 0.5296(3) -0.1911(2) 0.7222(4) 0.0455(15) Uani 1 1 d . . . . .
H10 H 0.569921 -0.215041 0.703941 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5436(3) -0.13353(19) 0.7265(3) 0.0292(11) Uani 1 1 d . . . . .
C12 C 0.4843(3) -0.0981(2) 0.7574(3) 0.0244(11) Uani 1 1 d . . . . .
C13 C 1.0839(3) 0.86980(18) 0.7091(3) 0.0265(11) Uani 1 1 d . . . . .
C14 C 1.0956(3) 0.92712(19) 0.7131(4) 0.0380(12) Uani 1 1 d . . . . .
H14 H 1.143892 0.942150 0.695681 0.046 Uiso 1 1 calc R U . . .
C15 C 1.0365(3) 0.9620(2) 0.7426(4) 0.0496(16) Uani 1 1 d . . . . .
H15 H 1.044816 1.000492 0.743615 0.060 Uiso 1 1 calc R U . . .
C16 C 0.9658(3) 0.9408(2) 0.7705(4) 0.0423(14) Uani 1 1 d . . . . .
H16 H 0.926266 0.964983 0.790211 0.051 Uiso 1 1 calc R U . . .
C17 C 0.9525(3) 0.8832(2) 0.7697(3) 0.0318(12) Uani 1 1 d . . . . .
C18 C 1.0119(3) 0.8480(2) 0.7403(3) 0.0249(11) Uani 1 1 d . . . . .
C19 C 0.4109(3) 0.0771(2) 0.9719(3) 0.0359(13) Uani 1 1 d . . . . .
H19 H 0.447939 0.049397 0.990199 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3564(3) 0.0927(2) 1.0389(4) 0.0441(15) Uani 1 1 d . . . . .
H20 H 0.356288 0.075412 1.100582 0.053 Uiso 1 1 calc R U . . .
C21 C 0.3027(4) 0.1338(2) 1.0139(4) 0.0440(15) Uani 1 1 d . . . . .
H21 H 0.266029 0.144950 1.059054 0.053 Uiso 1 1 calc R U . . .
C22 C 0.3023(3) 0.1591(2) 0.9218(4) 0.0338(13) Uani 1 1 d . . . . .
C23 C 0.2460(3) 0.2011(2) 0.8883(4) 0.0435(15) Uani 1 1 d . . . . .
H23 H 0.207820 0.213047 0.930831 0.052 Uiso 1 1 calc R U . . .
C24 C 0.2467(3) 0.2236(2) 0.7976(4) 0.0428(15) Uani 1 1 d . . . . .
H24 H 0.209398 0.250864 0.778423 0.051 Uiso 1 1 calc R U . . .
C25 C 0.3029(3) 0.2065(2) 0.7313(4) 0.0366(14) Uani 1 1 d . . . . .
C26 C 0.3609(3) 0.1650(2) 0.7599(4) 0.0305(12) Uani 1 1 d . . . . .
C27 C 0.3593(3) 0.14093(19) 0.8566(4) 0.0288(12) Uani 1 1 d . . . . .
C28 C 0.3063(4) 0.2285(2) 0.6365(4) 0.0497(16) Uani 1 1 d . . . . .
H28 H 0.270257 0.256102 0.614766 0.060 Uiso 1 1 calc R U . . .
C29 C 0.3613(4) 0.2103(3) 0.5762(5) 0.0615(19) Uani 1 1 d . . . . .
H29 H 0.363368 0.225018 0.512689 0.074 Uiso 1 1 calc R U . . .
C30 C 0.4150(4) 0.1693(2) 0.6091(4) 0.0520(16) Uani 1 1 d . . . . .
H30 H 0.452534 0.156938 0.566018 0.062 Uiso 1 1 calc R U . . .
C31 C 0.6066(3) 0.1590(2) 0.9190(4) 0.0397(13) Uani 1 1 d . . . . .
H31 H 0.571669 0.147190 0.965627 0.048 Uiso 1 1 calc R U . . .
C32 C 0.6625(3) 0.1986(2) 0.9458(4) 0.0452(15) Uani 1 1 d . . . . .
H32 H 0.665276 0.212703 1.010100 0.054 Uiso 1 1 calc R U . . .
C33 C 0.7143(3) 0.2176(2) 0.8791(4) 0.0406(14) Uani 1 1 d . . . . .
H33 H 0.751749 0.245086 0.897013 0.049 Uiso 1 1 calc R U . . .
C34 C 0.7100(3) 0.1952(2) 0.7845(4) 0.0307(12) Uani 1 1 d . . . . .
C35 C 0.6503(3) 0.1548(2) 0.7617(3) 0.0282(12) Uani 1 1 d . . . . .
C36 C 0.7612(3) 0.2123(2) 0.7097(4) 0.0372(13) Uani 1 1 d . . . . .
H36 H 0.800571 0.238797 0.724845 0.045 Uiso 1 1 calc R U . . .
C37 C 0.7537(3) 0.1908(2) 0.6181(4) 0.0399(14) Uani 1 1 d . . . . .
H37 H 0.787944 0.202714 0.570680 0.048 Uiso 1 1 calc R U . . .
C38 C 0.6939(3) 0.1497(2) 0.5916(4) 0.0351(13) Uani 1 1 d . . . . .
C39 C 0.6444(3) 0.1308(2) 0.6642(3) 0.0286(12) Uani 1 1 d . . . . .
C40 C 0.6845(4) 0.1252(3) 0.4983(4) 0.0518(16) Uani 1 1 d . . . . .
H40 H 0.715871 0.137030 0.447820 0.062 Uiso 1 1 calc R U . . .
C41 C 0.6294(4) 0.0839(3) 0.4806(4) 0.0533(17) Uani 1 1 d . . . . .
H41 H 0.623963 0.066471 0.418951 0.064 Uiso 1 1 calc R U . . .
C42 C 0.5825(4) 0.0686(2) 0.5553(4) 0.0504(16) Uani 1 1 d . . . . .
H42 H 0.544641 0.040679 0.542384 0.061 Uiso 1 1 calc R U . . .
C43 C 1.0812(3) 0.6726(2) 0.5497(4) 0.0394(14) Uani 1 1 d . . . . .
H43 H 1.046452 0.702327 0.536269 0.047 Uiso 1 1 calc R U . . .
C44 C 1.1276(4) 0.6540(3) 0.4749(4) 0.0485(16) Uani 1 1 d . . . . .
H44 H 1.122581 0.670256 0.412222 0.058 Uiso 1 1 calc R U . . .
C45 C 1.1797(3) 0.6123(2) 0.4938(4) 0.0447(15) Uani 1 1 d . . . . .
H45 H 1.211284 0.599507 0.444212 0.054 Uiso 1 1 calc R U . . .
C46 C 1.1867(3) 0.5879(2) 0.5890(4) 0.0356(13) Uani 1 1 d . . . . .
C47 C 1.2445(3) 0.5458(2) 0.6149(4) 0.0444(15) Uani 1 1 d . . . . .
H47 H 1.279164 0.533735 0.568109 0.053 Uiso 1 1 calc R U . . .
C48 C 1.2491(3) 0.5237(2) 0.7059(4) 0.0457(15) Uani 1 1 d . . . . .
H48 H 1.286709 0.495997 0.721558 0.055 Uiso 1 1 calc R U . . .
C49 C 1.1966(3) 0.5422(2) 0.7802(4) 0.0347(13) Uani 1 1 d . . . . .
C50 C 1.1400(3) 0.5843(2) 0.7569(3) 0.0275(11) Uani 1 1 d . . . . .
C51 C 1.1355(3) 0.6079(2) 0.6585(3) 0.0272(12) Uani 1 1 d . . . . .
C52 C 1.1984(4) 0.5187(2) 0.8748(4) 0.0513(16) Uani 1 1 d . . . . .
H52 H 1.234129 0.490122 0.892272 0.062 Uiso 1 1 calc R U . . .
C53 C 1.1475(4) 0.5379(3) 0.9407(5) 0.0598(19) Uani 1 1 d . . . . .
H53 H 1.148263 0.522900 1.004256 0.072 Uiso 1 1 calc R U . . .
C54 C 1.0938(4) 0.5804(2) 0.9130(4) 0.0506(15) Uani 1 1 d . . . . .
H54 H 1.059049 0.593031 0.959205 0.061 Uiso 1 1 calc R U . . .
C55 C 0.9022(3) 0.5902(2) 0.6018(4) 0.0437(14) Uani 1 1 d . . . . .
H55 H 0.939637 0.602123 0.558346 0.052 Uiso 1 1 calc R U . . .
C56 C 0.8457(4) 0.5501(2) 0.5681(4) 0.0489(16) Uani 1 1 d . . . . .
H56 H 0.846165 0.535612 0.504153 0.059 Uiso 1 1 calc R U . . .
C57 C 0.7911(3) 0.5331(2) 0.6302(4) 0.0422(14) Uani 1 1 d . . . . .
H57 H 0.753025 0.506612 0.609410 0.051 Uiso 1 1 calc R U . . .
C58 C 0.7913(3) 0.55511(19) 0.7265(4) 0.0291(12) Uani 1 1 d . . . . .
C59 C 0.7347(3) 0.5392(2) 0.7960(4) 0.0340(13) Uani 1 1 d . . . . .
H59 H 0.695612 0.513031 0.777379 0.041 Uiso 1 1 calc R U . . .
C60 C 0.7362(3) 0.5609(2) 0.8869(4) 0.0356(13) Uani 1 1 d . . . . .
H60 H 0.698519 0.549929 0.930742 0.043 Uiso 1 1 calc R U . . .
C61 C 0.7962(3) 0.6014(2) 0.9173(4) 0.0313(12) Uani 1 1 d . . . . .
C62 C 0.8534(3) 0.6176(2) 0.8533(3) 0.0283(12) Uani 1 1 d . . . . .
C63 C 0.8500(3) 0.59407(19) 0.7538(3) 0.0248(11) Uani 1 1 d . . . . .
C64 C 0.7991(3) 0.6254(2) 1.0115(4) 0.0388(14) Uani 1 1 d . . . . .
H64 H 0.762229 0.615261 1.057036 0.047 Uiso 1 1 calc R U . . .
C65 C 0.8564(4) 0.6638(2) 1.0360(4) 0.0460(15) Uani 1 1 d . . . . .
H65 H 0.859002 0.680273 1.098443 0.055 Uiso 1 1 calc R U . . .
C66 C 0.9111(3) 0.6782(2) 0.9675(4) 0.0395(14) Uani 1 1 d . . . . .
H66 H 0.949609 0.705044 0.984839 0.047 Uiso 1 1 calc R U . . .
Cd1 Cd 0.50135(2) 0.07549(2) 0.76675(3) 0.03385(12) Uani 1 1 d . . . . .
Cd2 Cd 1.00071(2) 0.67381(2) 0.76064(3) 0.03371(13) Uani 1 1 d . . . . .
N1 N 0.4130(2) 0.09977(16) 0.8823(3) 0.0316(10) Uani 1 1 d . . . . .
N2 N 0.4155(3) 0.14717(17) 0.6975(3) 0.0357(11) Uani 1 1 d . . . . .
N3 N 0.6005(2) 0.13699(16) 0.8292(3) 0.0302(10) Uani 1 1 d . . . . .
N4 N 0.5878(3) 0.09092(17) 0.6442(3) 0.0342(10) Uani 1 1 d . . . . .
N5 N 1.0838(2) 0.65022(17) 0.6385(3) 0.0324(10) Uani 1 1 d . . . . .
N6 N 1.0901(3) 0.60359(17) 0.8237(3) 0.0352(11) Uani 1 1 d . . . . .
N7 N 0.9048(3) 0.61175(17) 0.6914(3) 0.0325(10) Uani 1 1 d . . . . .
N8 N 0.9105(2) 0.65524(17) 0.8782(3) 0.0338(11) Uani 1 1 d . . . . .
O1 O 0.27583(19) -0.09199(14) 0.8053(3) 0.0444(9) Uani 1 1 d . . . . .
H1 H 0.270676 -0.119293 0.768639 0.067 Uiso 1 1 calc R U . . .
O2 O 0.3719(2) -0.05071(15) 0.8931(3) 0.0498(10) Uani 1 1 d . . . . .
O3 O 0.4496(2) -0.00734(13) 0.7008(2) 0.0309(8) Uani 1 1 d . . . . .
O4 O 0.5443(2) -0.01315(13) 0.8198(2) 0.0357(9) Uani 1 1 d . . . . .
O5 O 0.6331(2) -0.07173(17) 0.6510(3) 0.0583(12) Uani 1 1 d . . . . .
O6 O 0.6809(2) -0.14331(15) 0.7406(3) 0.0529(10) Uani 1 1 d . . . . .
O7 O 1.21792(19) 0.84150(13) 0.6868(2) 0.0412(8) Uani 1 1 d . . . . .
O8 O 1.1201(2) 0.79882(15) 0.6015(3) 0.0499(10) Uani 1 1 d . . . . .
O9 O 1.0495(2) 0.75956(13) 0.8062(2) 0.0331(9) Uani 1 1 d . . . . .
O10 O 0.9529(2) 0.75933(14) 0.6903(3) 0.0377(10) Uani 1 1 d . . . . .
O11 O 0.8632(2) 0.82273(17) 0.8507(3) 0.0592(12) Uani 1 1 d . . . . .
O12 O 0.8158(2) 0.89244(15) 0.7556(3) 0.0572(11) Uani 1 1 d . . . . .
H12 H 0.773925 0.874771 0.754306 0.086 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 O2 1.204(6) . ?
C1 O1 1.303(5) . ?
C1 C7 1.504(7) . ?
C2 O4 1.247(5) . ?
C2 O3 1.250(5) . ?
C2 C12 1.516(7) . ?
C2 Cd1 2.641(6) . ?
C3 O5 1.195(6) . ?
C3 O6 1.286(6) . ?
C3 C11 1.515(7) . ?
C4 O8 1.212(5) . ?
C4 O7 1.300(5) . ?
C4 C13 1.484(7) . ?
C5 O10 1.244(5) . ?
C5 O9 1.255(5) . ?
C5 C18 1.523(7) . ?
C5 Cd2 2.654(5) . ?
C6 O11 1.202(6) . ?
C6 O12 1.304(5) . ?
C6 C17 1.495(7) . ?
C7 C8 1.391(6) . ?
C7 C12 1.399(6) . ?
C8 C9 1.376(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.364(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.395(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(7) . ?
C13 C14 1.383(6) . ?
C13 C18 1.403(6) . ?
C14 C15 1.372(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.364(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(7) . ?
C19 N1 1.330(6) . ?
C19 C20 1.376(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.363(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(7) . ?
C21 H21 0.9300 . ?
C22 C27 1.407(7) . ?
C22 C23 1.432(7) . ?
C23 C24 1.339(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.399(8) . ?
C24 H24 0.9300 . ?
C25 C28 1.388(7) . ?
C25 C26 1.428(7) . ?
C26 N2 1.350(6) . ?
C26 C27 1.429(7) . ?
C27 N1 1.365(6) . ?
C28 C29 1.339(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(8) . ?
C29 H29 0.9300 . ?
C30 N2 1.306(6) . ?
C30 H30 0.9300 . ?
C31 N3 1.321(6) . ?
C31 C32 1.364(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.367(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.384(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.413(7) . ?
C34 C36 1.423(7) . ?
C35 N3 1.341(6) . ?
C35 C39 1.433(6) . ?
C36 C37 1.340(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.433(7) . ?
C37 H37 0.9300 . ?
C38 C40 1.390(7) . ?
C38 C39 1.398(7) . ?
C39 N4 1.362(6) . ?
C40 C41 1.364(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.366(8) . ?
C41 H41 0.9300 . ?
C42 N4 1.313(6) . ?
C42 H42 0.9300 . ?
C43 N5 1.311(6) . ?
C43 C44 1.384(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.341(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.410(7) . ?
C45 H45 0.9300 . ?
C46 C51 1.395(7) . ?
C46 C47 1.425(7) . ?
C47 C48 1.336(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.444(8) . ?
C48 H48 0.9300 . ?
C49 C52 1.395(7) . ?
C49 C50 1.406(7) . ?
C50 N6 1.348(6) . ?
C50 C51 1.442(6) . ?
C51 N5 1.349(6) . ?
C52 C53 1.350(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.393(8) . ?
C53 H53 0.9300 . ?
C54 N6 1.324(6) . ?
C54 H54 0.9300 . ?
C55 N7 1.314(6) . ?
C55 C56 1.405(7) . ?
C55 H55 0.9300 . ?
C56 C57 1.342(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.404(7) . ?
C57 H57 0.9300 . ?
C58 C63 1.389(6) . ?
C58 C59 1.427(7) . ?
C59 C60 1.331(7) . ?
C59 H59 0.9300 . ?
C60 C61 1.437(7) . ?
C60 H60 0.9300 . ?
C61 C62 1.385(7) . ?
C61 C64 1.395(7) . ?
C62 N8 1.343(6) . ?
C62 C63 1.455(6) . ?
C63 N7 1.352(6) . ?
C64 C65 1.355(7) . ?
C64 H64 0.9300 . ?
C65 C66 1.385(8) . ?
C65 H65 0.9300 . ?
C66 N8 1.325(6) . ?
C66 H66 0.9300 . ?
Cd1 N1 2.290(4) . ?
Cd1 N4 2.294(4) . ?
Cd1 O3 2.317(3) . ?
Cd1 O4 2.335(3) . ?
Cd1 N3 2.340(4) . ?
Cd1 N2 2.392(4) . ?
Cd2 O9 2.276(3) . ?
Cd2 N5 2.293(4) . ?
Cd2 N8 2.301(4) . ?
Cd2 N7 2.342(4) . ?
Cd2 O10 2.373(3) . ?
Cd2 N6 2.375(4) . ?
O1 H1 0.8200 . ?
O12 H12 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
O2 C1 O1 120.8(5) . . ?
O2 C1 C7 120.1(5) . . ?
O1 C1 C7 119.0(4) . . ?
O4 C2 O3 123.4(6) . . ?
O4 C2 C12 119.9(4) . . ?
O3 C2 C12 116.7(4) . . ?
O4 C2 Cd1 62.1(3) . . ?
O3 C2 Cd1 61.3(3) . . ?
C12 C2 Cd1 176.2(3) . . ?
O5 C3 O6 126.6(5) . . ?
O5 C3 C11 122.3(5) . . ?
O6 C3 C11 111.1(5) . . ?
O8 C4 O7 122.3(5) . . ?
O8 C4 C13 119.9(5) . . ?
O7 C4 C13 117.8(4) . . ?
O10 C5 O9 122.3(5) . . ?
O10 C5 C18 121.5(4) . . ?
O9 C5 C18 116.2(4) . . ?
O10 C5 Cd2 63.4(3) . . ?
O9 C5 Cd2 58.9(3) . . ?
C18 C5 Cd2 174.9(3) . . ?
O11 C6 O12 124.8(5) . . ?
O11 C6 C17 124.7(5) . . ?
O12 C6 C17 110.5(5) . . ?
C8 C7 C12 120.1(5) . . ?
C8 C7 C1 119.3(5) . . ?
C12 C7 C1 120.4(4) . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.8(5) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.4(5) . . ?
C12 C11 C3 122.2(5) . . ?
C10 C11 C3 118.3(5) . . ?
C11 C12 C7 119.3(4) . . ?
C11 C12 C2 122.2(4) . . ?
C7 C12 C2 118.5(4) . . ?
C14 C13 C18 118.5(5) . . ?
C14 C13 C4 120.0(5) . . ?
C18 C13 C4 121.1(4) . . ?
C15 C14 C13 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.3(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.0(5) . . ?
C18 C17 C6 122.7(5) . . ?
C16 C17 C6 118.3(5) . . ?
C17 C18 C13 120.7(5) . . ?
C17 C18 C5 121.3(4) . . ?
C13 C18 C5 117.9(4) . . ?
N1 C19 C20 122.8(5) . . ?
N1 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C21 C20 C19 119.3(5) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 120.4(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C27 117.4(5) . . ?
C21 C22 C23 123.9(5) . . ?
C27 C22 C23 118.7(5) . . ?
C24 C23 C22 121.9(6) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 120.8(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C28 C25 C24 123.1(5) . . ?
C28 C25 C26 116.6(6) . . ?
C24 C25 C26 120.2(5) . . ?
N2 C26 C25 121.8(5) . . ?
N2 C26 C27 119.6(5) . . ?
C25 C26 C27 118.5(5) . . ?
N1 C27 C22 121.9(5) . . ?
N1 C27 C26 118.2(5) . . ?
C22 C27 C26 119.9(5) . . ?
C29 C28 C25 120.3(6) . . ?
C29 C28 H28 119.8 . . ?
C25 C28 H28 119.8 . . ?
C28 C29 C30 119.6(6) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
N2 C30 C29 123.2(6) . . ?
N2 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
N3 C31 C32 122.3(5) . . ?
N3 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C31 C32 C33 120.6(5) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 118.6(5) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C33 C34 C35 117.6(5) . . ?
C33 C34 C36 123.0(5) . . ?
C35 C34 C36 119.4(5) . . ?
N3 C35 C34 122.1(4) . . ?
N3 C35 C39 119.1(4) . . ?
C34 C35 C39 118.9(5) . . ?
C37 C36 C34 121.2(5) . . ?
C37 C36 H36 119.4 . . ?
C34 C36 H36 119.4 . . ?
C36 C37 C38 121.3(5) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C40 C38 C39 117.4(5) . . ?
C40 C38 C37 123.7(5) . . ?
C39 C38 C37 118.9(5) . . ?
N4 C39 C38 121.6(5) . . ?
N4 C39 C35 118.1(5) . . ?
C38 C39 C35 120.3(5) . . ?
C41 C40 C38 120.3(5) . . ?
C41 C40 H40 119.9 . . ?
C38 C40 H40 119.9 . . ?
C40 C41 C42 118.6(5) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
N4 C42 C41 123.8(6) . . ?
N4 C42 H42 118.1 . . ?
C41 C42 H42 118.1 . . ?
N5 C43 C44 123.2(5) . . ?
N5 C43 H43 118.4 . . ?
C44 C43 H43 118.4 . . ?
C45 C44 C43 119.2(5) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 120.0(5) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C51 C46 C45 116.8(5) . . ?
C51 C46 C47 120.9(5) . . ?
C45 C46 C47 122.3(5) . . ?
C48 C47 C46 120.4(6) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 120.9(5) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C52 C49 C50 118.0(5) . . ?
C52 C49 C48 122.2(5) . . ?
C50 C49 C48 119.7(5) . . ?
N6 C50 C49 122.2(5) . . ?
N6 C50 C51 118.9(5) . . ?
C49 C50 C51 118.9(5) . . ?
N5 C51 C46 122.4(5) . . ?
N5 C51 C50 118.4(5) . . ?
C46 C51 C50 119.1(5) . . ?
C53 C52 C49 119.1(6) . . ?
C53 C52 H52 120.4 . . ?
C49 C52 H52 120.4 . . ?
C52 C53 C54 119.7(6) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
N6 C54 C53 123.0(6) . . ?
N6 C54 H54 118.5 . . ?
C53 C54 H54 118.5 . . ?
N7 C55 C56 123.5(5) . . ?
N7 C55 H55 118.2 . . ?
C56 C55 H55 118.2 . . ?
C57 C56 C55 118.5(5) . . ?
C57 C56 H56 120.8 . . ?
C55 C56 H56 120.8 . . ?
C56 C57 C58 120.1(5) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C63 C58 C57 117.4(5) . . ?
C63 C58 C59 119.6(5) . . ?
C57 C58 C59 123.0(5) . . ?
C60 C59 C58 121.7(5) . . ?
C60 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
C59 C60 C61 120.1(5) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C62 C61 C64 117.7(5) . . ?
C62 C61 C60 120.6(5) . . ?
C64 C61 C60 121.6(5) . . ?
N8 C62 C61 122.9(5) . . ?
N8 C62 C63 118.6(5) . . ?
C61 C62 C63 118.5(5) . . ?
N7 C63 C58 122.9(4) . . ?
N7 C63 C62 117.7(4) . . ?
C58 C63 C62 119.5(5) . . ?
C65 C64 C61 119.2(5) . . ?
C65 C64 H64 120.4 . . ?
C61 C64 H64 120.4 . . ?
C64 C65 C66 119.7(5) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
N8 C66 C65 122.3(5) . . ?
N8 C66 H66 118.8 . . ?
C65 C66 H66 118.8 . . ?
N1 Cd1 N4 156.00(16) . . ?
N1 Cd1 O3 103.60(13) . . ?
N4 Cd1 O3 95.63(13) . . ?
N1 Cd1 O4 102.77(14) . . ?
N4 Cd1 O4 99.78(14) . . ?
O3 Cd1 O4 56.39(12) . . ?
N1 Cd1 N3 94.09(14) . . ?
N4 Cd1 N3 72.08(14) . . ?
O3 Cd1 N3 156.48(13) . . ?
O4 Cd1 N3 104.94(12) . . ?
N1 Cd1 N2 71.67(14) . . ?
N4 Cd1 N2 89.74(15) . . ?
O3 Cd1 N2 104.86(12) . . ?
O4 Cd1 N2 159.46(13) . . ?
N3 Cd1 N2 95.27(14) . . ?
N1 Cd1 C2 104.27(14) . . ?
N4 Cd1 C2 99.48(14) . . ?
O3 Cd1 C2 28.24(11) . . ?
O4 Cd1 C2 28.16(10) . . ?
N3 Cd1 C2 132.01(13) . . ?
N2 Cd1 C2 132.47(13) . . ?
O9 Cd2 N5 101.02(14) . . ?
O9 Cd2 N8 103.15(14) . . ?
N5 Cd2 N8 154.47(17) . . ?
O9 Cd2 N7 154.81(13) . . ?
N5 Cd2 N7 89.45(15) . . ?
N8 Cd2 N7 71.86(14) . . ?
O9 Cd2 O10 56.11(12) . . ?
N5 Cd2 O10 97.42(13) . . ?
N8 Cd2 O10 102.78(14) . . ?
N7 Cd2 O10 100.12(13) . . ?
O9 Cd2 N6 109.16(13) . . ?
N5 Cd2 N6 71.72(14) . . ?
N8 Cd2 N6 92.52(15) . . ?
N7 Cd2 N6 95.84(17) . . ?
O10 Cd2 N6 160.64(14) . . ?
O9 Cd2 C5 28.18(11) . . ?
N5 Cd2 C5 100.05(14) . . ?
N8 Cd2 C5 105.12(14) . . ?
N7 Cd2 C5 127.71(13) . . ?
O10 Cd2 C5 27.93(10) . . ?
N6 Cd2 C5 136.08(13) . . ?
C19 N1 C27 118.2(4) . . ?
C19 N1 Cd1 124.8(3) . . ?
C27 N1 Cd1 117.0(3) . . ?
C30 N2 C26 118.4(5) . . ?
C30 N2 Cd1 128.2(4) . . ?
C26 N2 Cd1 113.4(3) . . ?
C31 N3 C35 118.7(4) . . ?
C31 N3 Cd1 126.6(4) . . ?
C35 N3 Cd1 114.3(3) . . ?
C42 N4 C39 118.4(5) . . ?
C42 N4 Cd1 125.7(4) . . ?
C39 N4 Cd1 115.6(3) . . ?
C43 N5 C51 118.4(5) . . ?
C43 N5 Cd2 124.7(4) . . ?
C51 N5 Cd2 116.8(3) . . ?
C54 N6 C50 117.9(5) . . ?
C54 N6 Cd2 128.1(4) . . ?
C50 N6 Cd2 113.9(3) . . ?
C55 N7 C63 117.6(4) . . ?
C55 N7 Cd2 127.0(4) . . ?
C63 N7 Cd2 115.2(3) . . ?
C66 N8 C62 118.2(4) . . ?
C66 N8 Cd2 125.3(3) . . ?
C62 N8 Cd2 116.5(3) . . ?
C1 O1 H1 109.5 . . ?
C2 O3 Cd1 90.4(3) . . ?
C2 O4 Cd1 89.7(3) . . ?
C5 O9 Cd2 92.9(3) . . ?
C5 O10 Cd2 88.7(3) . . ?
C6 O12 H12 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C7 C8 132.6(5) . . . . ?
O1 C1 C7 C8 -44.9(6) . . . . ?
O2 C1 C7 C12 -42.1(7) . . . . ?
O1 C1 C7 C12 140.4(5) . . . . ?
C12 C7 C8 C9 1.8(7) . . . . ?
C1 C7 C8 C9 -172.8(5) . . . . ?
C7 C8 C9 C10 1.2(8) . . . . ?
C8 C9 C10 C11 -3.4(9) . . . . ?
C9 C10 C11 C12 2.4(8) . . . . ?
C9 C10 C11 C3 179.7(5) . . . . ?
O5 C3 C11 C12 -46.0(7) . . . . ?
O6 C3 C11 C12 134.7(5) . . . . ?
O5 C3 C11 C10 136.9(6) . . . . ?
O6 C3 C11 C10 -42.4(6) . . . . ?
C10 C11 C12 C7 0.6(6) . . . . ?
C3 C11 C12 C7 -176.5(4) . . . . ?
C10 C11 C12 C2 -177.5(4) . . . . ?
C3 C11 C12 C2 5.4(6) . . . . ?
C8 C7 C12 C11 -2.7(6) . . . . ?
C1 C7 C12 C11 171.9(4) . . . . ?
C8 C7 C12 C2 175.4(4) . . . . ?
C1 C7 C12 C2 -9.9(6) . . . . ?
O4 C2 C12 C11 -67.2(6) . . . . ?
O3 C2 C12 C11 113.6(5) . . . . ?
O4 C2 C12 C7 114.7(5) . . . . ?
O3 C2 C12 C7 -64.6(6) . . . . ?
O8 C4 C13 C14 -130.6(5) . . . . ?
O7 C4 C13 C14 46.7(6) . . . . ?
O8 C4 C13 C18 42.7(7) . . . . ?
O7 C4 C13 C18 -140.0(4) . . . . ?
C18 C13 C14 C15 -3.0(7) . . . . ?
C4 C13 C14 C15 170.5(5) . . . . ?
C13 C14 C15 C16 1.4(8) . . . . ?
C14 C15 C16 C17 0.1(9) . . . . ?
C15 C16 C17 C18 0.0(8) . . . . ?
C15 C16 C17 C6 -178.0(5) . . . . ?
O11 C6 C17 C18 45.4(7) . . . . ?
O12 C6 C17 C18 -134.1(5) . . . . ?
O11 C6 C17 C16 -136.7(6) . . . . ?
O12 C6 C17 C16 43.8(6) . . . . ?
C16 C17 C18 C13 -1.7(6) . . . . ?
C6 C17 C18 C13 176.2(4) . . . . ?
C16 C17 C18 C5 175.6(4) . . . . ?
C6 C17 C18 C5 -6.5(6) . . . . ?
C14 C13 C18 C17 3.1(6) . . . . ?
C4 C13 C18 C17 -170.3(4) . . . . ?
C14 C13 C18 C5 -174.2(4) . . . . ?
C4 C13 C18 C5 12.4(6) . . . . ?
O10 C5 C18 C17 67.2(6) . . . . ?
O9 C5 C18 C17 -113.2(5) . . . . ?
O10 C5 C18 C13 -115.4(5) . . . . ?
O9 C5 C18 C13 64.2(5) . . . . ?
N1 C19 C20 C21 -1.1(9) . . . . ?
C19 C20 C21 C22 0.7(9) . . . . ?
C20 C21 C22 C27 -0.4(8) . . . . ?
C20 C21 C22 C23 177.6(5) . . . . ?
C21 C22 C23 C24 -178.5(5) . . . . ?
C27 C22 C23 C24 -0.6(8) . . . . ?
C22 C23 C24 C25 0.3(8) . . . . ?
C23 C24 C25 C28 -179.9(5) . . . . ?
C23 C24 C25 C26 -0.5(8) . . . . ?
C28 C25 C26 N2 -1.2(7) . . . . ?
C24 C25 C26 N2 179.4(5) . . . . ?
C28 C25 C26 C27 -179.6(5) . . . . ?
C24 C25 C26 C27 0.9(7) . . . . ?
C21 C22 C27 N1 0.3(7) . . . . ?
C23 C22 C27 N1 -177.8(4) . . . . ?
C21 C22 C27 C26 179.1(5) . . . . ?
C23 C22 C27 C26 1.0(7) . . . . ?
N2 C26 C27 N1 -0.8(7) . . . . ?
C25 C26 C27 N1 177.6(4) . . . . ?
N2 C26 C27 C22 -179.7(5) . . . . ?
C25 C26 C27 C22 -1.2(7) . . . . ?
C24 C25 C28 C29 -179.7(6) . . . . ?
C26 C25 C28 C29 0.9(8) . . . . ?
C25 C28 C29 C30 -0.2(10) . . . . ?
C28 C29 C30 N2 -0.4(10) . . . . ?
N3 C31 C32 C33 0.8(9) . . . . ?
C31 C32 C33 C34 -1.2(8) . . . . ?
C32 C33 C34 C35 1.6(7) . . . . ?
C32 C33 C34 C36 180.0(5) . . . . ?
C33 C34 C35 N3 -1.8(7) . . . . ?
C36 C34 C35 N3 179.8(4) . . . . ?
C33 C34 C35 C39 -180.0(5) . . . . ?
C36 C34 C35 C39 1.6(7) . . . . ?
C33 C34 C36 C37 -178.1(5) . . . . ?
C35 C34 C36 C37 0.2(8) . . . . ?
C34 C36 C37 C38 -0.1(8) . . . . ?
C36 C37 C38 C40 -178.6(5) . . . . ?
C36 C37 C38 C39 -2.0(8) . . . . ?
C40 C38 C39 N4 -1.5(7) . . . . ?
C37 C38 C39 N4 -178.4(4) . . . . ?
C40 C38 C39 C35 -179.3(5) . . . . ?
C37 C38 C39 C35 3.8(7) . . . . ?
N3 C35 C39 N4 0.3(7) . . . . ?
C34 C35 C39 N4 178.5(4) . . . . ?
N3 C35 C39 C38 178.1(5) . . . . ?
C34 C35 C39 C38 -3.7(7) . . . . ?
C39 C38 C40 C41 -0.9(8) . . . . ?
C37 C38 C40 C41 175.9(6) . . . . ?
C38 C40 C41 C42 2.0(9) . . . . ?
C40 C41 C42 N4 -0.8(10) . . . . ?
N5 C43 C44 C45 -2.1(9) . . . . ?
C43 C44 C45 C46 0.1(9) . . . . ?
C44 C45 C46 C51 2.1(8) . . . . ?
C44 C45 C46 C47 -176.1(5) . . . . ?
C51 C46 C47 C48 1.9(8) . . . . ?
C45 C46 C47 C48 -179.9(5) . . . . ?
C46 C47 C48 C49 -0.7(8) . . . . ?
C47 C48 C49 C52 178.0(5) . . . . ?
C47 C48 C49 C50 -0.4(8) . . . . ?
C52 C49 C50 N6 2.3(8) . . . . ?
C48 C49 C50 N6 -179.3(5) . . . . ?
C52 C49 C50 C51 -178.1(5) . . . . ?
C48 C49 C50 C51 0.3(7) . . . . ?
C45 C46 C51 N5 -2.7(7) . . . . ?
C47 C46 C51 N5 175.6(5) . . . . ?
C45 C46 C51 C50 179.8(5) . . . . ?
C47 C46 C51 C50 -1.9(7) . . . . ?
N6 C50 C51 N5 2.9(7) . . . . ?
C49 C50 C51 N5 -176.8(4) . . . . ?
N6 C50 C51 C46 -179.6(5) . . . . ?
C49 C50 C51 C46 0.8(7) . . . . ?
C50 C49 C52 C53 -1.5(8) . . . . ?
C48 C49 C52 C53 -179.9(6) . . . . ?
C49 C52 C53 C54 0.6(10) . . . . ?
C52 C53 C54 N6 -0.3(10) . . . . ?
N7 C55 C56 C57 0.5(9) . . . . ?
C55 C56 C57 C58 -0.2(9) . . . . ?
C56 C57 C58 C63 -0.6(8) . . . . ?
C56 C57 C58 C59 179.5(5) . . . . ?
C63 C58 C59 C60 0.2(8) . . . . ?
C57 C58 C59 C60 -179.9(5) . . . . ?
C58 C59 C60 C61 -0.2(7) . . . . ?
C59 C60 C61 C62 -0.9(7) . . . . ?
C59 C60 C61 C64 179.3(5) . . . . ?
C64 C61 C62 N8 -0.2(7) . . . . ?
C60 C61 C62 N8 179.9(4) . . . . ?
C64 C61 C62 C63 -178.4(4) . . . . ?
C60 C61 C62 C63 1.8(7) . . . . ?
C57 C58 C63 N7 1.1(7) . . . . ?
C59 C58 C63 N7 -178.9(4) . . . . ?
C57 C58 C63 C62 -179.2(4) . . . . ?
C59 C58 C63 C62 0.7(7) . . . . ?
N8 C62 C63 N7 -0.3(7) . . . . ?
C61 C62 C63 N7 178.0(4) . . . . ?
N8 C62 C63 C58 -180.0(4) . . . . ?
C61 C62 C63 C58 -1.7(7) . . . . ?
C62 C61 C64 C65 0.8(7) . . . . ?
C60 C61 C64 C65 -179.3(5) . . . . ?
C61 C64 C65 C66 -0.3(8) . . . . ?
C64 C65 C66 N8 -1.0(9) . . . . ?
C20 C19 N1 C27 1.0(8) . . . . ?
C20 C19 N1 Cd1 -179.6(4) . . . . ?
C22 C27 N1 C19 -0.6(7) . . . . ?
C26 C27 N1 C19 -179.4(4) . . . . ?
C22 C27 N1 Cd1 180.0(4) . . . . ?
C26 C27 N1 Cd1 1.1(5) . . . . ?
C29 C30 N2 C26 0.2(8) . . . . ?
C29 C30 N2 Cd1 178.9(4) . . . . ?
C25 C26 N2 C30 0.7(7) . . . . ?
C27 C26 N2 C30 179.1(5) . . . . ?
C25 C26 N2 Cd1 -178.3(4) . . . . ?
C27 C26 N2 Cd1 0.1(6) . . . . ?
C32 C31 N3 C35 -1.0(7) . . . . ?
C32 C31 N3 Cd1 -173.8(4) . . . . ?
C34 C35 N3 C31 1.5(7) . . . . ?
C39 C35 N3 C31 179.6(4) . . . . ?
C34 C35 N3 Cd1 175.2(4) . . . . ?
C39 C35 N3 Cd1 -6.7(6) . . . . ?
C41 C42 N4 C39 -1.5(9) . . . . ?
C41 C42 N4 Cd1 171.8(5) . . . . ?
C38 C39 N4 C42 2.7(7) . . . . ?
C35 C39 N4 C42 -179.5(5) . . . . ?
C38 C39 N4 Cd1 -171.3(4) . . . . ?
C35 C39 N4 Cd1 6.5(5) . . . . ?
C44 C43 N5 C51 1.5(8) . . . . ?
C44 C43 N5 Cd2 -174.2(4) . . . . ?
C46 C51 N5 C43 0.9(7) . . . . ?
C50 C51 N5 C43 178.4(5) . . . . ?
C46 C51 N5 Cd2 177.0(4) . . . . ?
C50 C51 N5 Cd2 -5.5(6) . . . . ?
C53 C54 N6 C50 0.9(8) . . . . ?
C53 C54 N6 Cd2 177.8(4) . . . . ?
C49 C50 N6 C54 -2.0(7) . . . . ?
C51 C50 N6 C54 178.4(5) . . . . ?
C49 C50 N6 Cd2 -179.2(4) . . . . ?
C51 C50 N6 Cd2 1.1(6) . . . . ?
C56 C55 N7 C63 0.0(8) . . . . ?
C56 C55 N7 Cd2 175.3(4) . . . . ?
C58 C63 N7 C55 -0.8(7) . . . . ?
C62 C63 N7 C55 179.5(5) . . . . ?
C58 C63 N7 Cd2 -176.7(4) . . . . ?
C62 C63 N7 Cd2 3.6(5) . . . . ?
C65 C66 N8 C62 1.6(8) . . . . ?
C65 C66 N8 Cd2 -177.8(4) . . . . ?
C61 C62 N8 C66 -1.0(7) . . . . ?
C63 C62 N8 C66 177.2(5) . . . . ?
C61 C62 N8 Cd2 178.5(4) . . . . ?
C63 C62 N8 Cd2 -3.3(6) . . . . ?
O4 C2 O3 Cd1 -2.9(5) . . . . ?
C12 C2 O3 Cd1 176.4(4) . . . . ?
O3 C2 O4 Cd1 2.9(5) . . . . ?
C12 C2 O4 Cd1 -176.4(4) . . . . ?
O10 C5 O9 Cd2 1.6(5) . . . . ?
C18 C5 O9 Cd2 -178.0(3) . . . . ?
O9 C5 O10 Cd2 -1.5(4) . . . . ?
C18 C5 O10 Cd2 178.1(4) . . . . ?

_refine_diff_density_max         0.997
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.084

