# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_TB_Co_CP
_database_code_depnum_ccdc_archive 'CCDC 1568817'
_audit_update_record             
;
2017-08-14 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;
_audit_creation_date             2016-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H26 Cl2 Co N6 O4'
_chemical_formula_sum            'C39 H26 Cl2 Co N6 O4'
_chemical_formula_weight         772.49
_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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   15.5714(13)
_cell_length_b                   17.6017(14)
_cell_length_c                   28.163(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7718.9(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4804
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      47.156
_cell_measurement_theta_min      2.961
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.554
_exptl_absorpt_coefficient_mu    5.147
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0878 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.7671.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            74215
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.463
_diffrn_reflns_theta_min         2.960
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3971
_reflns_number_total             7087
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7087
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0862
_refine_ls_restrained_S_all      1.047
_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)+(0.1797P)²+4.0706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2580
_refine_ls_wR_factor_ref         0.3083
_refine_special_details          
;Disorder on one coordination pyridine ring was detected which was modelled
by splitting three carbon atoms over two 50:50 occupied sites and using DFIX
and ISOR restraints to maintain chemically sensible geometries and Uij tensors
for both fragments.,SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C2-C6
 1.35 with sigma of 0.02
 C7-C6 = C4-C3 = C7-C8 = C4-C5 = C8-N1 = C5-N1 = C3-C2
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5)
 C7(0.5) H7(0.5) C8(0.5) H8(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C37(H37A,H37B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13),
 C14(H14), C18(H18), C28(H28), C29(H29), C30(H30), C34(H34), C39(H39), C40(H40),
  C41(H41), C42(H42)
;
_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
Co1 Co 1.05263(9) 0.82573(9) 0.37406(7) 0.1059(6) Uani 1 1 d . . . . .
Cl1 Cl 1.12708(11) 0.87468(11) 0.31406(8) 0.0939(6) Uani 1 1 d . . . . .
Cl2 Cl 1.0981(2) 0.79917(17) 0.44359(11) 0.1398(11) Uani 1 1 d . . . . .
O1 O 0.7116(2) 0.7300(2) 0.30760(14) 0.0622(10) Uani 1 1 d . . . . .
O2 O 0.6169(3) 0.9693(2) 0.27957(18) 0.0763(12) Uani 1 1 d . . . . .
O3 O 0.2655(4) 0.6917(2) 0.55562(17) 0.0880(15) Uani 1 1 d . . . . .
O4 O 0.3839(2) 0.4701(2) 0.60325(14) 0.0605(9) Uani 1 1 d . . . . .
N1 N 0.9326(4) 0.8722(4) 0.3752(3) 0.0909(19) Uani 1 1 d D . . . .
N2 N 0.6637(3) 0.8494(3) 0.29433(18) 0.0616(12) Uani 1 1 d . . . . .
N3 N 0.3031(3) 0.6737(3) 0.32557(19) 0.0642(12) Uani 1 1 d . . . . .
N4 N 0.3525(3) 0.5489(3) 0.35019(17) 0.0588(11) Uani 1 1 d . . . . .
N5 N 0.3241(3) 0.5800(3) 0.57916(17) 0.0586(11) Uani 1 1 d . . . . .
N6 N 0.5066(4) 0.7212(3) 0.6526(2) 0.0836(16) Uani 1 1 d . . . . .
C1 C 0.8851(4) 0.8669(4) 0.3364(3) 0.0749(17) Uani 1 1 d . . . . .
H1 H 0.9131 0.8508 0.3082 0.090 Uiso 1 1 calc R . . . .
C2 C 0.8013(4) 0.8823(4) 0.3334(3) 0.0820(19) Uani 1 1 d D . . . .
C3 C 0.7679(11) 0.9275(10) 0.3678(5) 0.088(5) Uani 0.5 1 d D U P A 2
H3 H 0.7133 0.9509 0.3642 0.106 Uiso 0.5 1 calc R . P A 2
C4 C 0.8162(10) 0.9382(12) 0.4082(6) 0.102(5) Uani 0.5 1 d D U P A 2
H4 H 0.7925 0.9623 0.4354 0.122 Uiso 0.5 1 calc R . P A 2
C5 C 0.8982(10) 0.9134(9) 0.4079(6) 0.086(5) Uani 0.5 1 d D U P A 2
H5 H 0.9336 0.9275 0.4340 0.103 Uiso 0.5 1 calc R . P A 2
C6 C 0.7614(13) 0.8849(14) 0.3782(5) 0.111(6) Uani 0.5 1 d D U P A 1
H6 H 0.7004 0.8862 0.3790 0.133 Uiso 0.5 1 calc R . P A 1
C7 C 0.8047(12) 0.8857(15) 0.4210(7) 0.126(7) Uani 0.5 1 d D U P A 1
H7 H 0.7752 0.8921 0.4502 0.151 Uiso 0.5 1 calc R . P A 1
C8 C 0.8921(11) 0.8771(12) 0.4196(6) 0.096(5) Uani 0.5 1 d D U P A 1
H8 H 0.9247 0.8744 0.4481 0.115 Uiso 0.5 1 calc R . P A 1
C9 C 0.7531(4) 0.8737(4) 0.2871(3) 0.0734(17) Uani 1 1 d . . . . .
H9A H 0.7535 0.9229 0.2700 0.088 Uiso 1 1 calc R . . . .
H9B H 0.7830 0.8359 0.2670 0.088 Uiso 1 1 calc R . . . .
C10 C 0.5992(4) 0.9038(3) 0.2901(2) 0.0630(14) Uani 1 1 d . . . . .
C11 C 0.5112(4) 0.8779(3) 0.2994(2) 0.0574(13) Uani 1 1 d . . . . .
C12 C 0.4446(4) 0.9313(3) 0.2995(2) 0.0670(15) Uani 1 1 d . . . . .
H12 H 0.4567 0.9839 0.2958 0.080 Uiso 1 1 calc R . . . .
C13 C 0.3608(4) 0.9063(4) 0.3052(2) 0.0688(16) Uani 1 1 d . . . . .
H13 H 0.3155 0.9425 0.3054 0.083 Uiso 1 1 calc R . . . .
C14 C 0.3416(4) 0.8314(4) 0.3107(2) 0.0659(15) Uani 1 1 d . . . . .
H14 H 0.2834 0.8158 0.3127 0.079 Uiso 1 1 calc R . . . .
C15 C 0.4075(3) 0.7769(3) 0.3132(2) 0.0561(12) Uani 1 1 d . . . . .
C16 C 0.3909(3) 0.6980(3) 0.3210(2) 0.0575(13) Uani 1 1 d . . . . .
C17 C 0.4573(3) 0.6461(3) 0.3234(2) 0.0539(12) Uani 1 1 d . . . . .
C18 C 0.5433(3) 0.6724(3) 0.31746(19) 0.0519(12) Uani 1 1 d . . . . .
H18 H 0.5893 0.6370 0.3189 0.062 Uiso 1 1 calc R . . . .
C19 C 0.5608(3) 0.7466(3) 0.30979(19) 0.0529(12) Uani 1 1 d . . . . .
C20 C 0.4938(4) 0.8007(3) 0.30745(18) 0.0527(12) Uani 1 1 d . . . . .
C21 C 0.6507(4) 0.7714(3) 0.3042(2) 0.0554(13) Uani 1 1 d . . . . .
C22 C 0.4406(4) 0.5632(3) 0.3336(2) 0.0580(13) Uani 1 1 d . . . . .
H22A H 0.4510 0.5333 0.3044 0.070 Uiso 1 1 calc R . . . .
H22B H 0.4815 0.5455 0.3582 0.070 Uiso 1 1 calc R . . . .
C23 C 0.2946(4) 0.5927(3) 0.3189(2) 0.0661(15) Uani 1 1 d . . . . .
H23A H 0.3075 0.5800 0.2854 0.079 Uiso 1 1 calc R . . . .
H23B H 0.2345 0.5776 0.3254 0.079 Uiso 1 1 calc R . . . .
C24 C 0.2666(4) 0.6920(4) 0.3724(2) 0.0651(15) Uani 1 1 d . . . . .
H24A H 0.2031 0.6908 0.3704 0.078 Uiso 1 1 calc R . . . .
H24B H 0.2840 0.7441 0.3815 0.078 Uiso 1 1 calc R . . . .
C25 C 0.2964(3) 0.6363(3) 0.4105(2) 0.0593(14) Uani 1 1 d . . . . .
C26 C 0.3393(3) 0.5705(3) 0.3989(2) 0.0567(13) Uani 1 1 d . . . . .
C27 C 0.3680(3) 0.5202(3) 0.4356(2) 0.0531(12) Uani 1 1 d . . . . .
C28 C 0.4092(3) 0.4494(3) 0.4259(2) 0.0565(13) Uani 1 1 d . . . . .
H28 H 0.4191 0.4345 0.3939 0.068 Uiso 1 1 calc R . . . .
C29 C 0.4342(4) 0.4033(3) 0.4618(2) 0.0580(13) Uani 1 1 d . . . . .
H29 H 0.4612 0.3563 0.4547 0.070 Uiso 1 1 calc R . . . .
C30 C 0.4209(3) 0.4242(3) 0.5096(2) 0.0566(13) Uani 1 1 d . . . . .
H30 H 0.4401 0.3919 0.5345 0.068 Uiso 1 1 calc R . . . .
C31 C 0.3805(3) 0.4905(3) 0.51992(19) 0.0512(11) Uani 1 1 d . . . . .
C32 C 0.3541(3) 0.5401(3) 0.4830(2) 0.0541(12) Uani 1 1 d . . . . .
C33 C 0.3101(3) 0.6087(3) 0.4938(2) 0.0542(12) Uani 1 1 d . . . . .
C34 C 0.2822(4) 0.6538(3) 0.4580(2) 0.0600(13) Uani 1 1 d . . . . .
H34 H 0.2518 0.6990 0.4657 0.072 Uiso 1 1 calc R . . . .
C35 C 0.2966(4) 0.6317(3) 0.5436(2) 0.0653(15) Uani 1 1 d . . . . .
C36 C 0.3642(3) 0.5101(3) 0.5704(2) 0.0543(12) Uani 1 1 d . . . . .
C37 C 0.3113(4) 0.6017(4) 0.6289(2) 0.0683(15) Uani 1 1 d . . . . .
H37A H 0.2899 0.5572 0.6469 0.082 Uiso 1 1 calc R . . . .
H37B H 0.2669 0.6419 0.6306 0.082 Uiso 1 1 calc R . . . .
C38 C 0.3924(4) 0.6302(3) 0.6518(2) 0.0677(16) Uani 1 1 d . . . . .
C39 C 0.4355(4) 0.6921(4) 0.6331(3) 0.0731(17) Uani 1 1 d . . . . .
H39 H 0.4136 0.7150 0.6050 0.088 Uiso 1 1 calc R . . . .
C40 C 0.5388(5) 0.6869(5) 0.6918(3) 0.085(2) Uani 1 1 d . . . . .
H40 H 0.5899 0.7063 0.7057 0.102 Uiso 1 1 calc R . . . .
C41 C 0.4998(5) 0.6252(4) 0.7120(3) 0.088(2) Uani 1 1 d . . . . .
H41 H 0.5236 0.6022 0.7396 0.106 Uiso 1 1 calc R . . . .
C42 C 0.4256(5) 0.5967(4) 0.6921(2) 0.0779(18) Uani 1 1 d . . . . .
H42 H 0.3975 0.5543 0.7060 0.093 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.223(3) . ?
Co1 Cl2 2.134(3) . ?
Co1 N1 2.040(6) . ?
Co1 N6 2.113(6) 6_656 ?
O1 C21 1.201(7) . ?
O2 C10 1.221(7) . ?
O3 C35 1.210(7) . ?
O4 C36 1.203(7) . ?
N1 C1 1.322(10) . ?
N1 C5 1.289(14) . ?
N1 C8 1.403(15) . ?
N2 C9 1.470(8) . ?
N2 C10 1.394(8) . ?
N2 C21 1.415(7) . ?
N3 C16 1.439(7) . ?
N3 C23 1.444(8) . ?
N3 C24 1.472(8) . ?
N4 C22 1.470(7) . ?
N4 C23 1.477(7) . ?
N4 C26 1.437(8) . ?
N5 C35 1.420(8) . ?
N5 C36 1.401(7) . ?
N5 C37 1.467(8) . ?
N6 Co1 2.113(6) 6_556 ?
N6 C39 1.339(9) . ?
N6 C40 1.353(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.336(10) . ?
C2 C3 1.357(14) . ?
C2 C6 1.406(15) . ?
C2 C9 1.514(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.351(16) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.382(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(17) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.467(8) . ?
C11 C12 1.399(8) . ?
C11 C20 1.406(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.360(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.406(8) . ?
C15 C16 1.430(8) . ?
C15 C20 1.417(8) . ?
C16 C17 1.382(8) . ?
C17 C18 1.427(7) . ?
C17 C22 1.511(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.351(7) . ?
C19 C20 1.413(8) . ?
C19 C21 1.475(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.526(8) . ?
C25 C26 1.376(8) . ?
C25 C34 1.392(9) . ?
C26 C27 1.432(8) . ?
C27 C28 1.428(8) . ?
C27 C32 1.398(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.354(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.412(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.357(8) . ?
C31 C32 1.419(8) . ?
C31 C36 1.485(8) . ?
C32 C33 1.421(8) . ?
C33 C34 1.355(8) . ?
C33 C35 1.473(9) . ?
C34 H34 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.504(9) . ?
C38 C39 1.383(9) . ?
C38 C42 1.380(10) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.370(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(11) . ?
C42 H42 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Co1 Cl1 127.53(13) . . ?
N1 Co1 Cl1 109.5(2) . . ?
N1 Co1 Cl2 112.2(3) . . ?
N1 Co1 N6 92.5(2) . 6_656 ?
N6 Co1 Cl1 104.1(2) 6_656 . ?
N6 Co1 Cl2 104.38(19) 6_656 . ?
C1 N1 Co1 118.1(6) . . ?
C1 N1 C8 119.3(9) . . ?
C5 N1 Co1 128.1(9) . . ?
C5 N1 C1 113.4(10) . . ?
C8 N1 Co1 116.7(9) . . ?
C10 N2 C9 118.1(5) . . ?
C10 N2 C21 125.4(5) . . ?
C21 N2 C9 116.5(5) . . ?
C16 N3 C23 111.6(5) . . ?
C16 N3 C24 112.5(5) . . ?
C23 N3 C24 107.3(5) . . ?
C22 N4 C23 106.9(4) . . ?
C26 N4 C22 113.0(4) . . ?
C26 N4 C23 110.1(5) . . ?
C35 N5 C37 117.8(5) . . ?
C36 N5 C35 124.9(5) . . ?
C36 N5 C37 117.3(5) . . ?
C39 N6 Co1 117.8(5) . 6_556 ?
C39 N6 C40 118.1(7) . . ?
C40 N6 Co1 123.6(5) . 6_556 ?
N1 C1 H1 117.1 . . ?
N1 C1 C2 125.7(8) . . ?
C2 C1 H1 117.1 . . ?
C1 C2 C3 116.7(9) . . ?
C1 C2 C6 112.5(11) . . ?
C1 C2 C9 121.2(7) . . ?
C3 C2 C9 119.0(9) . . ?
C6 C2 C9 123.9(10) . . ?
C2 C3 H3 121.3 . . ?
C2 C3 C4 117.5(14) . . ?
C4 C3 H3 121.3 . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.9(16) . . ?
C5 C4 H4 121.1 . . ?
N1 C5 C4 125.4(15) . . ?
N1 C5 H5 117.3 . . ?
C4 C5 H5 117.3 . . ?
C2 C6 H6 117.7 . . ?
C7 C6 C2 124.5(18) . . ?
C7 C6 H6 117.7 . . ?
C6 C7 H7 121.4 . . ?
C8 C7 C6 117.2(19) . . ?
C8 C7 H7 121.4 . . ?
N1 C8 H8 120.7 . . ?
C7 C8 N1 118.7(16) . . ?
C7 C8 H8 120.7 . . ?
N2 C9 C2 112.3(6) . . ?
N2 C9 H9A 109.2 . . ?
N2 C9 H9B 109.2 . . ?
C2 C9 H9A 109.2 . . ?
C2 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
O2 C10 N2 120.5(6) . . ?
O2 C10 C11 123.1(6) . . ?
N2 C10 C11 116.4(5) . . ?
C12 C11 C10 118.9(5) . . ?
C12 C11 C20 120.4(5) . . ?
C20 C11 C10 120.6(5) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(6) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(6) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(6) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 122.6(5) . . ?
C14 C15 C20 119.0(5) . . ?
C20 C15 C16 118.4(5) . . ?
C15 C16 N3 118.4(5) . . ?
C17 C16 N3 120.7(5) . . ?
C17 C16 C15 120.9(5) . . ?
C16 C17 C18 118.8(5) . . ?
C16 C17 C22 121.3(5) . . ?
C18 C17 C22 119.8(5) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(5) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 120.6(5) . . ?
C18 C19 C21 119.6(5) . . ?
C20 C19 C21 119.8(5) . . ?
C11 C20 C15 119.1(5) . . ?
C11 C20 C19 121.1(5) . . ?
C19 C20 C15 119.8(5) . . ?
O1 C21 N2 119.4(5) . . ?
O1 C21 C19 124.2(5) . . ?
N2 C21 C19 116.4(5) . . ?
N4 C22 C17 112.7(5) . . ?
N4 C22 H22A 109.0 . . ?
N4 C22 H22B 109.0 . . ?
C17 C22 H22A 109.0 . . ?
C17 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N3 C23 N4 112.5(5) . . ?
N3 C23 H23A 109.1 . . ?
N3 C23 H23B 109.1 . . ?
N4 C23 H23A 109.1 . . ?
N4 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
N3 C24 H24A 109.3 . . ?
N3 C24 H24B 109.3 . . ?
N3 C24 C25 111.8(5) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C26 C25 C24 121.5(6) . . ?
C26 C25 C34 119.5(5) . . ?
C34 C25 C24 119.0(6) . . ?
C25 C26 N4 121.2(5) . . ?
C25 C26 C27 120.0(5) . . ?
C27 C26 N4 118.8(5) . . ?
C28 C27 C26 122.7(5) . . ?
C32 C27 C26 119.1(5) . . ?
C32 C27 C28 118.1(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.0(5) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 120.5(5) . . ?
C30 C31 C36 118.9(5) . . ?
C32 C31 C36 120.6(5) . . ?
C27 C32 C31 120.0(5) . . ?
C27 C32 C33 119.5(5) . . ?
C31 C32 C33 120.4(5) . . ?
C32 C33 C35 120.4(5) . . ?
C34 C33 C32 119.5(5) . . ?
C34 C33 C35 120.0(5) . . ?
C25 C34 H34 118.8 . . ?
C33 C34 C25 122.3(5) . . ?
C33 C34 H34 118.8 . . ?
O3 C35 N5 118.8(6) . . ?
O3 C35 C33 124.3(6) . . ?
N5 C35 C33 116.8(5) . . ?
O4 C36 N5 119.5(5) . . ?
O4 C36 C31 123.8(5) . . ?
N5 C36 C31 116.7(5) . . ?
N5 C37 H37A 109.1 . . ?
N5 C37 H37B 109.1 . . ?
N5 C37 C38 112.4(5) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C39 C38 C37 120.4(6) . . ?
C42 C38 C37 121.6(6) . . ?
C42 C38 C39 118.0(7) . . ?
N6 C39 C38 123.0(7) . . ?
N6 C39 H39 118.5 . . ?
C38 C39 H39 118.5 . . ?
N6 C40 H40 119.0 . . ?
N6 C40 C41 121.9(7) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.4(7) . . ?
C42 C41 H41 120.3 . . ?
C38 C42 H42 120.2 . . ?
C41 C42 C38 119.5(7) . . ?
C41 C42 H42 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 167.9(6) . . . . ?
Co1 N1 C5 C4 -175.0(16) . . . . ?
Co1 N1 C8 C7 -160.6(17) . . . . ?
Co1 N6 C39 C38 -170.4(5) 6_556 . . . ?
Co1 N6 C40 C41 170.4(5) 6_556 . . . ?
O2 C10 C11 C12 -4.7(9) . . . . ?
O2 C10 C11 C20 174.7(6) . . . . ?
N1 C1 C2 C3 20.8(15) . . . . ?
N1 C1 C2 C6 -16.6(15) . . . . ?
N1 C1 C2 C9 -179.6(6) . . . . ?
N2 C10 C11 C12 174.7(5) . . . . ?
N2 C10 C11 C20 -6.0(8) . . . . ?
N3 C16 C17 C18 178.5(5) . . . . ?
N3 C16 C17 C22 -3.5(9) . . . . ?
N3 C24 C25 C26 -10.7(7) . . . . ?
N3 C24 C25 C34 167.3(5) . . . . ?
N4 C26 C27 C28 -0.1(7) . . . . ?
N4 C26 C27 C32 -178.9(4) . . . . ?
N5 C37 C38 C39 58.4(8) . . . . ?
N5 C37 C38 C42 -122.6(6) . . . . ?
N6 C40 C41 C42 0.0(11) . . . . ?
C1 N1 C5 C4 12(2) . . . . ?
C1 N1 C8 C7 -8(3) . . . . ?
C1 C2 C3 C4 -15(2) . . . . ?
C1 C2 C6 C7 11(3) . . . . ?
C1 C2 C9 N2 146.6(7) . . . . ?
C2 C3 C4 C5 10(3) . . . . ?
C2 C6 C7 C8 -6(4) . . . . ?
C3 C2 C9 N2 -54.2(13) . . . . ?
C3 C4 C5 N1 -9(3) . . . . ?
C5 N1 C1 C2 -18.2(14) . . . . ?
C6 C2 C9 N2 -14.4(15) . . . . ?
C6 C7 C8 N1 4(3) . . . . ?
C8 N1 C1 C2 15.8(15) . . . . ?
C9 N2 C10 O2 1.6(9) . . . . ?
C9 N2 C10 C11 -177.7(5) . . . . ?
C9 N2 C21 O1 2.2(8) . . . . ?
C9 N2 C21 C19 -177.9(5) . . . . ?
C9 C2 C3 C4 -175.6(15) . . . . ?
C9 C2 C6 C7 173.8(19) . . . . ?
C10 N2 C9 C2 103.1(7) . . . . ?
C10 N2 C21 O1 -179.1(6) . . . . ?
C10 N2 C21 C19 0.7(8) . . . . ?
C10 C11 C12 C13 175.9(6) . . . . ?
C10 C11 C20 C15 -175.9(5) . . . . ?
C10 C11 C20 C19 3.9(8) . . . . ?
C11 C12 C13 C14 0.0(10) . . . . ?
C12 C11 C20 C15 3.4(8) . . . . ?
C12 C11 C20 C19 -176.7(5) . . . . ?
C12 C13 C14 C15 3.5(10) . . . . ?
C13 C14 C15 C16 177.2(6) . . . . ?
C13 C14 C15 C20 -3.5(9) . . . . ?
C14 C15 C16 N3 0.9(9) . . . . ?
C14 C15 C16 C17 -179.9(6) . . . . ?
C14 C15 C20 C11 0.1(8) . . . . ?
C14 C15 C20 C19 -179.8(5) . . . . ?
C15 C16 C17 C18 -0.7(8) . . . . ?
C15 C16 C17 C22 177.3(5) . . . . ?
C16 N3 C23 N4 53.4(7) . . . . ?
C16 N3 C24 C25 -78.1(6) . . . . ?
C16 C15 C20 C11 179.4(5) . . . . ?
C16 C15 C20 C19 -0.5(8) . . . . ?
C16 C17 C18 C19 0.3(8) . . . . ?
C16 C17 C22 N4 -12.1(8) . . . . ?
C17 C18 C19 C20 0.1(8) . . . . ?
C17 C18 C19 C21 179.6(5) . . . . ?
C18 C17 C22 N4 165.9(5) . . . . ?
C18 C19 C20 C11 -179.8(5) . . . . ?
C18 C19 C20 C15 0.1(8) . . . . ?
C18 C19 C21 O1 -2.7(9) . . . . ?
C18 C19 C21 N2 177.5(5) . . . . ?
C20 C11 C12 C13 -3.5(9) . . . . ?
C20 C15 C16 N3 -178.4(5) . . . . ?
C20 C15 C16 C17 0.8(8) . . . . ?
C20 C19 C21 O1 176.9(5) . . . . ?
C20 C19 C21 N2 -3.0(8) . . . . ?
C21 N2 C9 C2 -78.1(7) . . . . ?
C21 N2 C10 O2 -177.0(6) . . . . ?
C21 N2 C10 C11 3.6(9) . . . . ?
C21 C19 C20 C11 0.7(8) . . . . ?
C21 C19 C20 C15 -179.5(5) . . . . ?
C22 N4 C23 N3 -68.5(6) . . . . ?
C22 N4 C26 C25 103.4(6) . . . . ?
C22 N4 C26 C27 -79.6(6) . . . . ?
C22 C17 C18 C19 -177.8(5) . . . . ?
C23 N3 C16 C15 162.7(5) . . . . ?
C23 N3 C16 C17 -16.5(8) . . . . ?
C23 N3 C24 C25 45.0(6) . . . . ?
C23 N4 C22 C17 44.8(6) . . . . ?
C23 N4 C26 C25 -16.2(6) . . . . ?
C23 N4 C26 C27 160.9(4) . . . . ?
C24 N3 C16 C15 -76.6(6) . . . . ?
C24 N3 C16 C17 104.2(6) . . . . ?
C24 N3 C23 N4 -70.2(6) . . . . ?
C24 C25 C26 N4 -4.3(8) . . . . ?
C24 C25 C26 C27 178.7(5) . . . . ?
C24 C25 C34 C33 -177.2(5) . . . . ?
C25 C26 C27 C28 177.0(5) . . . . ?
C25 C26 C27 C32 -1.8(7) . . . . ?
C26 N4 C22 C17 -76.5(6) . . . . ?
C26 N4 C23 N3 54.6(6) . . . . ?
C26 C25 C34 C33 0.9(8) . . . . ?
C26 C27 C28 C29 -179.1(5) . . . . ?
C26 C27 C32 C31 178.8(4) . . . . ?
C26 C27 C32 C33 1.5(7) . . . . ?
C27 C28 C29 C30 -0.4(8) . . . . ?
C27 C32 C33 C34 0.0(7) . . . . ?
C27 C32 C33 C35 -178.5(5) . . . . ?
C28 C27 C32 C31 -0.1(7) . . . . ?
C28 C27 C32 C33 -177.4(5) . . . . ?
C28 C29 C30 C31 1.6(8) . . . . ?
C29 C30 C31 C32 -2.0(8) . . . . ?
C29 C30 C31 C36 177.8(5) . . . . ?
C30 C31 C32 C27 1.3(7) . . . . ?
C30 C31 C32 C33 178.5(5) . . . . ?
C30 C31 C36 O4 -0.8(8) . . . . ?
C30 C31 C36 N5 178.6(5) . . . . ?
C31 C32 C33 C34 -177.3(5) . . . . ?
C31 C32 C33 C35 4.3(7) . . . . ?
C32 C27 C28 C29 -0.3(7) . . . . ?
C32 C31 C36 O4 179.0(5) . . . . ?
C32 C31 C36 N5 -1.7(7) . . . . ?
C32 C33 C34 C25 -1.2(8) . . . . ?
C32 C33 C35 O3 174.3(6) . . . . ?
C32 C33 C35 N5 -4.3(8) . . . . ?
C34 C25 C26 N4 177.7(5) . . . . ?
C34 C25 C26 C27 0.7(8) . . . . ?
C34 C33 C35 O3 -4.1(9) . . . . ?
C34 C33 C35 N5 177.3(5) . . . . ?
C35 N5 C36 O4 -179.0(5) . . . . ?
C35 N5 C36 C31 1.6(8) . . . . ?
C35 N5 C37 C38 -101.5(6) . . . . ?
C35 C33 C34 C25 177.3(5) . . . . ?
C36 N5 C35 O3 -177.4(6) . . . . ?
C36 N5 C35 C33 1.3(8) . . . . ?
C36 N5 C37 C38 77.3(7) . . . . ?
C36 C31 C32 C27 -178.5(4) . . . . ?
C36 C31 C32 C33 -1.2(7) . . . . ?
C37 N5 C35 O3 1.3(8) . . . . ?
C37 N5 C35 C33 -180.0(5) . . . . ?
C37 N5 C36 O4 2.2(7) . . . . ?
C37 N5 C36 C31 -177.1(4) . . . . ?
C37 C38 C39 N6 178.1(6) . . . . ?
C37 C38 C42 C41 -179.5(6) . . . . ?
C39 N6 C40 C41 -1.3(10) . . . . ?
C39 C38 C42 C41 -0.4(9) . . . . ?
C40 N6 C39 C38 1.8(10) . . . . ?
C40 C41 C42 C38 0.8(10) . . . . ?
C42 C38 C39 N6 -1.0(10) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TB_Cd_CP
_database_code_depnum_ccdc_archive 'CCDC 1568818'
_audit_update_record             
;
2017-08-14 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;
_audit_creation_date             2017-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H52 Cd N12.5 O11, 1.5(N O3)'
_chemical_formula_sum            'C78 H55 Cd N14 O15.50'
_chemical_formula_weight         1548.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.9643(8)
_cell_length_b                   26.5902(13)
_cell_length_c                   19.4124(8)
_cell_angle_alpha                90
_cell_angle_beta                 115.5400(10)
_cell_angle_gamma                90
_cell_volume                     8366.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9111
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.016
_cell_measurement_theta_min      2.186
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0764 before and 0.0504 after correction. The Ratio of minimum to maximum transmission is 0.7771. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3172
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.087
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_av_unetI/netI     0.1168
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            75827
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.440
_diffrn_reflns_theta_min         1.392
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7083
_reflns_number_total             15377
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         1.054
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         15377
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      0.995
_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)+(0.1156P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.2214
_refine_special_details          
;Severe disorder across the coordinating and non-coordinating 
nitrate anions required the use of RIGU, ISOR and EADP restraints
and constraints to maintain chemically reasonable geometries. 
It is expected that further disorder is present on these moieties,
but to maintain a sensible data:parameter ratio the present model
was adopted. Additional diffuse solvent molecules were accounted
for using the SQUEEZE routine (see below). The coordinating 
nitrato/aqua ligands for Cd2 were modelled with two site-sharing
oxygen atoms at half occupancy each, using EXYZ/EADP constraints.
Both aqua ligands were modelled without their associated protons,
given the relatively poor data quality, but these atoms were
included in the moiety formula.,SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{O19, O10}
3. Uiso/Uaniso restraints and constraints
Uanis(N15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O14) = Uanis(O15) = Uanis(O16) = Uanis(N15) = Uanis(O18) = Uanis(O17) =
Uanis(N14)
Uanis(O19) = Uanis(O10)
4. Rigid body (RIGU) restrains
 O9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O10, O17, O18, N14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O14, O15, O16, N15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O10(0.5) O17(0.5) O18(0.5) N14(0.5) O14(0.5) O15(0.5) O16(0.5)
 N15(0.5) O19(0.5)
6.a Free rotating group:
 O10(O17,O18,N14), O14(O15,O16,N15), O11(O12,O13,N13)
6.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C52(H52A,
 H52B), C63(H63A,H63B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B),
 C91(H91A,H91B)
6.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28), C29(H29),
 C33(H33), C43(H43), C44(H44), C45(H45), C51(H51), C54(H54), C55(H55), C56(H56),
  C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C66(H66), C70(H70),
 C71(H71), C72(H72), C80(H80), C86(H86), C87(H87), C88(H88), C93(H93), C94(H94),
  C95(H95), C96(H96)
;
_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 1.0000 0.5000 0.5000 0.03914(19) Uani 1 2 d S T P . .
Cd2 Cd 0.5000 0.5000 0.0000 0.0485(2) Uani 1 2 d S T P . .
O1 O 0.8730(2) 0.64721(16) 0.5925(2) 0.0429(11) Uani 1 1 d . . . . .
O2 O 0.8273(2) 0.76356(16) 0.4079(2) 0.0396(10) Uani 1 1 d . . . . .
O3 O 0.2609(3) 0.5751(2) 0.1172(3) 0.0646(15) Uani 1 1 d . . . . .
O4 O 0.2423(3) 0.6498(2) -0.0987(3) 0.0761(18) Uani 1 1 d . . . . .
O5 O 1.2245(2) 0.62521(17) 0.5239(2) 0.0448(11) Uani 1 1 d . . . . .
O6 O 1.2183(2) 0.70927(16) 0.7256(2) 0.0386(10) Uani 1 1 d . . . . .
O7 O 0.6465(2) 0.76329(17) 0.1957(2) 0.0441(11) Uani 1 1 d . . . . .
O8 O 0.6304(2) 0.66057(16) 0.0043(2) 0.0414(11) Uani 1 1 d . . . . .
O9 O 0.8893(3) 0.5179(2) 0.5293(3) 0.0683(15) Uani 1 1 d . U . A 1
O10 O 0.5060(4) 0.4473(2) 0.0965(3) 0.0971(17) Uani 0.5 1 d . U . B 2
O17 O 0.5721(9) 0.4259(7) 0.2148(4) 0.162(3) Uani 0.5 1 d G U . B 2
O18 O 0.6226(7) 0.4085(7) 0.1348(7) 0.162(3) Uani 0.5 1 d G U . B 2
N14 N 0.5669(4) 0.4273(3) 0.1487(4) 0.162(3) Uani 0.5 1 d G U . B 2
O14 O 0.6426(9) 0.4823(7) 0.2333(7) 0.162(3) Uani 0.5 1 d . U . C 1
O15 O 0.6614(8) 0.4883(6) 0.3505(6) 0.162(3) Uani 0.5 1 d G U . C 1
O16 O 0.5488(7) 0.4560(6) 0.2661(8) 0.162(3) Uani 0.5 1 d G U . C 1
N15 N 0.6176(6) 0.4755(4) 0.2833(5) 0.162(3) Uani 0.5 1 d G U . C 1
O19 O 0.5060(4) 0.4473(2) 0.0965(3) 0.0971(17) Uani 0.5 1 d . . . B 1
N1 N 0.9892(3) 0.58241(19) 0.4547(3) 0.0384(12) Uani 1 1 d . . . . .
N2 N 0.8495(3) 0.70577(18) 0.5011(2) 0.0316(12) Uani 1 1 d . . . . .
N3 N 0.4576(3) 0.7433(2) 0.3770(3) 0.0384(13) Uani 1 1 d . . . . .
N4 N 0.4266(3) 0.7877(2) 0.2580(3) 0.0429(14) Uani 1 1 d . . . . .
N5 N 0.2464(3) 0.6153(3) 0.0085(3) 0.0571(18) Uani 1 1 d . . . . .
N6 N 0.3570(3) 0.4941(2) -0.0501(3) 0.0581(16) Uani 1 1 d . . . . .
N7 N 1.0894(3) 0.53278(19) 0.6184(3) 0.0396(13) Uani 1 1 d . . . . .
N8 N 1.2225(3) 0.66840(19) 0.6241(3) 0.0376(12) Uani 1 1 d . . . . .
N9 N 1.0372(3) 0.8262(2) 0.3500(3) 0.0379(13) Uani 1 1 d . . . . .
N10 N 1.0235(3) 0.7759(2) 0.2410(3) 0.0401(13) Uani 1 1 d . . . . .
N11 N 0.6394(2) 0.71237(19) 0.1002(2) 0.0317(12) Uani 1 1 d . . . . .
N12 N 0.4987(3) 0.5696(2) 0.0780(3) 0.0460(14) Uani 1 1 d . . . . .
C19 C 0.9758(3) 0.6191(2) 0.4955(3) 0.0352(15) Uani 1 1 d . . . . .
H19 H 0.9808 0.6109 0.5449 0.042 Uiso 1 1 calc R . . . .
C20 C 0.9554(3) 0.6678(2) 0.4704(3) 0.0326(14) Uani 1 1 d . . . . .
C21 C 0.9478(3) 0.6785(3) 0.3978(4) 0.0419(16) Uani 1 1 d . . . . .
H21 H 0.9324 0.7114 0.3775 0.050 Uiso 1 1 calc R . . . .
C22 C 0.9622(4) 0.6424(3) 0.3550(4) 0.0428(16) Uani 1 1 d . . . . .
H22 H 0.9577 0.6497 0.3054 0.051 Uiso 1 1 calc R . . . .
C23 C 0.9835(4) 0.5950(3) 0.3862(4) 0.0466(17) Uani 1 1 d . . . . .
H23 H 0.9948 0.5699 0.3571 0.056 Uiso 1 1 calc R . . . .
C24 C 0.9382(3) 0.7056(2) 0.5183(3) 0.0367(15) Uani 1 1 d . . . . .
H24A H 0.9713 0.6976 0.5730 0.044 Uiso 1 1 calc R . . . .
H24B H 0.9545 0.7394 0.5085 0.044 Uiso 1 1 calc R . . . .
C25 C 0.8236(3) 0.6736(2) 0.5430(3) 0.0368(15) Uani 1 1 d . . . . .
C26 C 0.7346(3) 0.6751(2) 0.5259(3) 0.0377(15) Uani 1 1 d . . . . .
C27 C 0.7068(4) 0.6475(2) 0.5686(3) 0.0442(16) Uani 1 1 d . . . . .
H27 H 0.7435 0.6265 0.6083 0.053 Uiso 1 1 calc R . . . .
C28 C 0.6227(4) 0.6503(3) 0.5532(4) 0.0466(17) Uani 1 1 d . . . . .
H28 H 0.6034 0.6313 0.5836 0.056 Uiso 1 1 calc R . . . .
C29 C 0.5689(3) 0.6793(2) 0.4966(3) 0.0401(16) Uani 1 1 d . . . . .
H29 H 0.5128 0.6804 0.4881 0.048 Uiso 1 1 calc R . . . .
C30 C 0.5948(3) 0.7080(2) 0.4498(3) 0.0338(14) Uani 1 1 d . . . . .
C31 C 0.5414(3) 0.7391(2) 0.3886(3) 0.0355(15) Uani 1 1 d . . . . .
C32 C 0.5721(3) 0.7659(2) 0.3454(3) 0.0380(15) Uani 1 1 d . . . . .
C33 C 0.6561(3) 0.7650(2) 0.3633(3) 0.0349(15) Uani 1 1 d . . . . .
H33 H 0.6762 0.7846 0.3340 0.042 Uiso 1 1 calc R . . . .
C34 C 0.7096(3) 0.7367(2) 0.4218(3) 0.0327(14) Uani 1 1 d . . . . .
C35 C 0.7981(3) 0.7372(2) 0.4416(3) 0.0326(14) Uani 1 1 d . . . . .
C36 C 0.6799(3) 0.7061(2) 0.4646(3) 0.0346(14) Uani 1 1 d . . . . .
C37 C 0.5145(3) 0.7977(3) 0.2771(3) 0.0444(17) Uani 1 1 d . . . . .
H37A H 0.5265 0.8338 0.2893 0.053 Uiso 1 1 calc R . . . .
H37B H 0.5252 0.7900 0.2323 0.053 Uiso 1 1 calc R . . . .
C38 C 0.4197(4) 0.7880(3) 0.3309(3) 0.0475(18) Uani 1 1 d . . . . .
H38A H 0.4470 0.8185 0.3602 0.057 Uiso 1 1 calc R . . . .
H38B H 0.3608 0.7895 0.3205 0.057 Uiso 1 1 calc R . . . .
C39 C 0.4056(3) 0.7000(3) 0.3385(3) 0.0438(17) Uani 1 1 d . . . . .
H39A H 0.3558 0.7001 0.3481 0.053 Uiso 1 1 calc R . . . .
H39B H 0.4364 0.6686 0.3598 0.053 Uiso 1 1 calc R . . . .
C40 C 0.3797(3) 0.7016(3) 0.2524(3) 0.0398(16) Uani 1 1 d . . . . .
C41 C 0.3947(3) 0.7432(3) 0.2178(3) 0.0397(16) Uani 1 1 d . . . . .
C42 C 0.3726(3) 0.7419(3) 0.1374(3) 0.0397(16) Uani 1 1 d . U . . .
C43 C 0.3864(3) 0.7839(3) 0.0981(3) 0.0460(18) Uani 1 1 d . . . . .
H43 H 0.4114 0.8136 0.1257 0.055 Uiso 1 1 calc R . . . .
C44 C 0.3639(4) 0.7817(3) 0.0208(4) 0.054(2) Uani 1 1 d . . . . .
H44 H 0.3737 0.8097 -0.0046 0.065 Uiso 1 1 calc R . . . .
C45 C 0.3266(4) 0.7382(4) -0.0207(4) 0.058(2) Uani 1 1 d . . . . .
H45 H 0.3118 0.7369 -0.0740 0.070 Uiso 1 1 calc R . . . .
C46 C 0.3112(3) 0.6974(3) 0.0150(4) 0.050(2) Uani 1 1 d . . . . .
C47 C 0.2652(4) 0.6541(3) -0.0305(4) 0.061(2) Uani 1 1 d . . . . .
C48 C 0.3344(4) 0.6982(3) 0.0952(3) 0.0442(17) Uani 1 1 d . . . . .
C49 C 0.3190(3) 0.6573(3) 0.1324(4) 0.0481(19) Uani 1 1 d . . . . .
C50 C 0.2741(4) 0.6124(3) 0.0888(4) 0.057(2) Uani 1 1 d . . . . .
C51 C 0.3420(3) 0.6590(3) 0.2102(3) 0.0432(17) Uani 1 1 d . . . . .
H51 H 0.3319 0.6308 0.2350 0.052 Uiso 1 1 calc R . . . .
C52 C 0.1905(4) 0.5749(3) -0.0366(4) 0.071(3) Uani 1 1 d . . . . .
H52A H 0.1490 0.5894 -0.0848 0.086 Uiso 1 1 calc R . . . .
H52B H 0.1607 0.5616 -0.0079 0.086 Uiso 1 1 calc R . . . .
C53 C 0.2330(4) 0.5313(3) -0.0558(4) 0.058(2) Uani 1 1 d . . . . .
C54 C 0.3167(4) 0.5308(3) -0.0330(4) 0.054(2) Uani 1 1 d . . . . .
H54 H 0.3481 0.5582 -0.0032 0.065 Uiso 1 1 calc R . . . .
C55 C 0.3102(4) 0.4556(3) -0.0945(4) 0.068(2) Uani 1 1 d . . . . .
H55 H 0.3372 0.4297 -0.1089 0.082 Uiso 1 1 calc R . . . .
C56 C 0.2283(4) 0.4525(3) -0.1187(5) 0.074(2) Uani 1 1 d . . . . .
H56 H 0.1984 0.4249 -0.1490 0.089 Uiso 1 1 calc R . . . .
C57 C 0.1877(4) 0.4907(3) -0.0988(4) 0.065(2) Uani 1 1 d . . . . .
H57 H 0.1298 0.4889 -0.1143 0.078 Uiso 1 1 calc R . . . .
C58 C 1.0722(4) 0.5339(3) 0.6788(4) 0.0474(17) Uani 1 1 d . . . . .
H58 H 1.0265 0.5154 0.6779 0.057 Uiso 1 1 calc R . . . .
C59 C 1.1213(5) 0.5622(3) 0.7437(4) 0.058(2) Uani 1 1 d . . . . .
H59 H 1.1103 0.5615 0.7873 0.069 Uiso 1 1 calc R . . . .
C60 C 1.1844(4) 0.5906(3) 0.7443(4) 0.0489(17) Uani 1 1 d . . . . .
H60 H 1.2171 0.6102 0.7878 0.059 Uiso 1 1 calc R . . . .
C61 C 1.2006(3) 0.5907(2) 0.6810(3) 0.0399(15) Uani 1 1 d . . . . .
C62 C 1.1511(4) 0.5597(2) 0.6202(3) 0.0409(16) Uani 1 1 d . . . . .
H62 H 1.1632 0.5581 0.5772 0.049 Uiso 1 1 calc R . . . .
C63 C 1.2648(4) 0.6247(2) 0.6747(3) 0.0456(16) Uani 1 1 d . . . . .
H63A H 1.3031 0.6369 0.7260 0.055 Uiso 1 1 calc R . . . .
H63B H 1.2971 0.6058 0.6530 0.055 Uiso 1 1 calc R . . . .
C64 C 1.2043(3) 0.6635(3) 0.5470(3) 0.0377(15) Uani 1 1 d . . . . .
C65 C 1.1619(3) 0.7060(2) 0.4973(3) 0.0293(14) Uani 1 1 d . . . . .
C66 C 1.1454(3) 0.7038(2) 0.4223(3) 0.0378(15) Uani 1 1 d . . . . .
H66 H 1.1623 0.6752 0.4033 0.045 Uiso 1 1 calc R . . . .
C67 C 1.1035(3) 0.7432(3) 0.3718(3) 0.0361(15) Uani 1 1 d . . . . .
C68 C 1.0782(3) 0.7856(2) 0.3991(3) 0.0337(14) Uani 1 1 d . . . . .
C69 C 1.0972(3) 0.7882(2) 0.4786(3) 0.0323(14) Uani 1 1 d . . . . .
C70 C 1.0780(3) 0.8319(2) 0.5104(3) 0.0325(14) Uani 1 1 d . . . . .
H70 H 1.0494 0.8590 0.4778 0.039 Uiso 1 1 calc R . . . .
C71 C 1.1001(3) 0.8354(2) 0.5868(3) 0.0337(14) Uani 1 1 d . . . . .
H71 H 1.0877 0.8650 0.6073 0.040 Uiso 1 1 calc R . . . .
C72 C 1.1414(3) 0.7950(2) 0.6354(3) 0.0340(14) Uani 1 1 d . . . . .
H72 H 1.1569 0.7973 0.6886 0.041 Uiso 1 1 calc R . . . .
C73 C 1.1592(3) 0.7523(2) 0.6056(3) 0.0301(13) Uani 1 1 d . . . . .
C74 C 1.2018(3) 0.7093(2) 0.6576(4) 0.0347(15) Uani 1 1 d . . . . .
C75 C 1.1383(3) 0.7485(2) 0.5266(3) 0.0306(14) Uani 1 1 d . . . . .
C76 C 1.0852(3) 0.7383(3) 0.2881(3) 0.0407(16) Uani 1 1 d . . . . .
H76A H 1.1368 0.7430 0.2822 0.049 Uiso 1 1 calc R . . . .
H76B H 1.0641 0.7041 0.2700 0.049 Uiso 1 1 calc R . . . .
C77 C 1.0485(4) 0.8246(3) 0.2799(3) 0.0435(16) Uani 1 1 d . . . . .
H77A H 1.1073 0.8307 0.2923 0.052 Uiso 1 1 calc R . . . .
H77B H 1.0155 0.8516 0.2451 0.052 Uiso 1 1 calc R . . . .
C78 C 0.9477(3) 0.8271(2) 0.3271(3) 0.0385(15) Uani 1 1 d . . . . .
H78A H 0.9267 0.8616 0.3104 0.046 Uiso 1 1 calc R . . . .
H78B H 0.9372 0.8187 0.3718 0.046 Uiso 1 1 calc R . . . .
C79 C 0.9013(3) 0.7909(2) 0.2636(3) 0.0332(14) Uani 1 1 d . . . . .
C80 C 0.8162(3) 0.7826(2) 0.2422(3) 0.0359(15) Uani 1 1 d . . . . .
H80 H 0.7897 0.8003 0.2678 0.043 Uiso 1 1 calc R . . . .
C81 C 0.7711(3) 0.7492(2) 0.1847(3) 0.0312(14) Uani 1 1 d . . . . .
C82 C 0.6829(3) 0.7432(2) 0.1624(3) 0.0359(15) Uani 1 1 d . . . . .
C83 C 0.8103(3) 0.7220(2) 0.1474(3) 0.0328(14) Uani 1 1 d . . . . .
C84 C 0.7640(3) 0.6890(2) 0.0862(3) 0.0346(14) Uani 1 1 d . . . . .
C85 C 0.6738(3) 0.6857(2) 0.0596(3) 0.0367(15) Uani 1 1 d . . . . .
C86 C 0.8024(3) 0.6621(2) 0.0497(3) 0.0392(15) Uani 1 1 d . . . . .
H86 H 0.7714 0.6398 0.0093 0.047 Uiso 1 1 calc R . . . .
C87 C 0.8883(4) 0.6681(3) 0.0730(3) 0.0429(16) Uani 1 1 d . . . . .
H87 H 0.9148 0.6489 0.0487 0.051 Uiso 1 1 calc R . . . .
C88 C 0.9338(3) 0.7012(2) 0.1299(3) 0.0381(16) Uani 1 1 d . . . . .
H88 H 0.9908 0.7057 0.1432 0.046 Uiso 1 1 calc R . . . .
C89 C 0.8962(3) 0.7285(2) 0.1688(3) 0.0334(14) Uani 1 1 d . . . . .
C90 C 0.9410(3) 0.7645(2) 0.2275(3) 0.0344(14) Uani 1 1 d . . . . .
C91 C 0.5500(3) 0.7066(2) 0.0750(3) 0.0375(15) Uani 1 1 d . . . . .
H91A H 0.5215 0.7077 0.0186 0.045 Uiso 1 1 calc R . . . .
H91B H 0.5291 0.7347 0.0952 0.045 Uiso 1 1 calc R . . . .
C92 C 0.5316(3) 0.6575(2) 0.1028(3) 0.0358(15) Uani 1 1 d . . . . .
C93 C 0.5368(3) 0.6517(2) 0.1750(4) 0.0383(15) Uani 1 1 d . . . . .
H93 H 0.5518 0.6794 0.2093 0.046 Uiso 1 1 calc R . . . .
C94 C 0.5203(4) 0.6058(3) 0.1976(4) 0.0472(17) Uani 1 1 d . . . . .
H94 H 0.5201 0.6021 0.2462 0.057 Uiso 1 1 calc R . . . .
C95 C 0.5042(4) 0.5655(3) 0.1501(4) 0.0490(18) Uani 1 1 d . . . . .
H95 H 0.4965 0.5335 0.1677 0.059 Uiso 1 1 calc R . . . .
C96 C 0.5110(3) 0.6161(3) 0.0554(4) 0.0408(16) Uani 1 1 d . . . . .
H96 H 0.5051 0.6202 0.0047 0.049 Uiso 1 1 calc R . . . .
O11 O 1.0795(4) 0.6132(3) 0.2557(4) 0.140(3) Uani 1 1 d . . . D -1
O12 O 1.0479(6) 0.5601(3) 0.1633(5) 0.206(5) Uani 1 1 d G . . D -1
O13 O 0.9732(5) 0.5651(4) 0.2251(5) 0.239(7) Uani 1 1 d G . . D -1
N13 N 1.0336(4) 0.5795(2) 0.2147(3) 0.140(4) Uani 1 1 d G . . D -1


_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 O9 2.341(5) . ?
Cd1 O9 2.341(5) 3_766 ?
Cd1 N1 2.338(5) . ?
Cd1 N1 2.338(5) 3_766 ?
Cd1 N7 2.333(5) 3_766 ?
Cd1 N7 2.333(5) . ?
Cd2 O10 2.305(6) 3_665 ?
Cd2 O10 2.305(6) . ?
Cd2 O19 2.305(6) . ?
Cd2 O19 2.305(6) 3_665 ?
Cd2 N6 2.327(5) . ?
Cd2 N6 2.327(5) 3_665 ?
Cd2 N12 2.398(5) 3_665 ?
Cd2 N12 2.398(5) . ?
O1 C25 1.212(7) . ?
O2 C35 1.223(6) . ?
O3 C50 1.209(9) . ?
O4 C47 1.211(8) . ?
O5 C64 1.229(7) . ?
O6 C74 1.221(6) . ?
O7 C82 1.224(6) . ?
O8 C85 1.219(7) . ?
O10 N14 1.2452 . ?
O17 N14 1.2471 . ?
O18 N14 1.2468 . ?
O14 N15 1.2454 . ?
O15 N15 1.2447 . ?
O16 N15 1.2468 . ?
N1 C19 1.342(7) . ?
N1 C23 1.333(7) . ?
N2 C24 1.480(6) . ?
N2 C25 1.390(7) . ?
N2 C35 1.401(7) . ?
N3 C31 1.427(7) . ?
N3 C38 1.467(8) . ?
N3 C39 1.467(8) . ?
N4 C37 1.482(7) . ?
N4 C38 1.474(7) . ?
N4 C41 1.399(8) . ?
N5 C47 1.406(10) . ?
N5 C50 1.418(9) . ?
N5 C52 1.474(9) . ?
N6 C54 1.340(8) . ?
N6 C55 1.368(9) . ?
N7 C58 1.335(7) . ?
N7 C62 1.306(7) . ?
N8 C63 1.500(8) . ?
N8 C64 1.395(7) . ?
N8 C74 1.398(7) . ?
N9 C68 1.418(8) . ?
N9 C77 1.462(7) . ?
N9 C78 1.472(7) . ?
N10 C76 1.479(8) . ?
N10 C77 1.468(8) . ?
N10 C90 1.421(7) . ?
N11 C82 1.387(7) . ?
N11 C85 1.388(7) . ?
N11 C91 1.472(6) . ?
N12 C95 1.364(8) . ?
N12 C96 1.362(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(8) . ?
C20 C21 1.387(8) . ?
C20 C24 1.489(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.364(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(9) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.487(8) . ?
C26 C27 1.353(8) . ?
C26 C36 1.431(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.411(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.349(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.409(8) . ?
C30 C31 1.426(8) . ?
C30 C36 1.430(8) . ?
C31 C32 1.383(8) . ?
C32 C33 1.395(8) . ?
C32 C37 1.537(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.357(7) . ?
C34 C35 1.465(7) . ?
C34 C36 1.419(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.529(8) . ?
C40 C41 1.379(9) . ?
C40 C51 1.392(9) . ?
C41 C42 1.435(8) . ?
C42 C43 1.433(9) . ?
C42 C48 1.416(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.403(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.378(10) . ?
C46 C47 1.469(11) . ?
C46 C48 1.427(8) . ?
C48 C49 1.397(10) . ?
C49 C50 1.484(10) . ?
C49 C51 1.385(8) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.520(9) . ?
C53 C54 1.373(8) . ?
C53 C57 1.393(10) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.340(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.398(10) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.405(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.359(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.379(8) . ?
C61 C62 1.399(8) . ?
C61 C63 1.510(9) . ?
C62 H62 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.467(8) . ?
C65 C66 1.357(7) . ?
C65 C75 1.411(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.409(9) . ?
C67 C68 1.400(8) . ?
C67 C76 1.519(8) . ?
C68 C69 1.430(8) . ?
C69 C70 1.426(8) . ?
C69 C75 1.391(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.363(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.412(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.372(8) . ?
C73 C74 1.498(8) . ?
C73 C75 1.416(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.503(8) . ?
C79 C80 1.418(7) . ?
C79 C90 1.387(8) . ?
C80 H80 0.9500 . ?
C80 C81 1.382(8) . ?
C81 C82 1.461(7) . ?
C81 C83 1.408(8) . ?
C83 C84 1.422(8) . ?
C83 C89 1.425(7) . ?
C84 C85 1.476(7) . ?
C84 C86 1.382(8) . ?
C86 H86 0.9500 . ?
C86 C87 1.417(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.373(8) . ?
C88 H88 0.9500 . ?
C88 C89 1.412(8) . ?
C89 C90 1.439(8) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.501(8) . ?
C92 C93 1.374(8) . ?
C92 C96 1.379(8) . ?
C93 H93 0.9500 . ?
C93 C94 1.374(9) . ?
C94 H94 0.9500 . ?
C94 C95 1.360(9) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
O11 N13 1.2458 . ?
O12 N13 1.2450 . ?
O13 N13 1.2459 . ?

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
O9 Cd1 O9 180.0 . 3_766 ?
N1 Cd1 O9 92.32(18) 3_766 . ?
N1 Cd1 O9 92.31(18) . 3_766 ?
N1 Cd1 O9 87.69(18) . . ?
N1 Cd1 O9 87.68(18) 3_766 3_766 ?
N1 Cd1 N1 180.0 . 3_766 ?
N7 Cd1 O9 91.11(17) . 3_766 ?
N7 Cd1 O9 88.89(17) . . ?
N7 Cd1 O9 88.89(17) 3_766 3_766 ?
N7 Cd1 O9 91.11(17) 3_766 . ?
N7 Cd1 N1 93.98(17) . 3_766 ?
N7 Cd1 N1 86.02(17) . . ?
N7 Cd1 N1 93.97(17) 3_766 . ?
N7 Cd1 N1 86.02(17) 3_766 3_766 ?
N7 Cd1 N7 180.0 3_766 . ?
O10 Cd2 O10 180.0 3_665 . ?
O10 Cd2 N6 92.6(2) 3_665 . ?
O10 Cd2 N6 92.6(2) . 3_665 ?
O10 Cd2 N6 87.4(2) . . ?
O10 Cd2 N6 87.4(2) 3_665 3_665 ?
O10 Cd2 N12 88.0(2) 3_665 3_665 ?
O10 Cd2 N12 88.0(2) . . ?
O10 Cd2 N12 92.0(2) 3_665 . ?
O10 Cd2 N12 92.0(2) . 3_665 ?
O19 Cd2 O19 180.0 3_665 . ?
O19 Cd2 N6 87.4(2) . . ?
O19 Cd2 N6 92.6(2) . 3_665 ?
O19 Cd2 N6 92.6(2) 3_665 . ?
O19 Cd2 N6 87.4(2) 3_665 3_665 ?
O19 Cd2 N12 92.0(2) . 3_665 ?
O19 Cd2 N12 88.0(2) 3_665 3_665 ?
O19 Cd2 N12 92.0(2) 3_665 . ?
O19 Cd2 N12 88.0(2) . . ?
N6 Cd2 N6 180.0 . 3_665 ?
N6 Cd2 N12 90.39(18) . . ?
N6 Cd2 N12 89.61(18) . 3_665 ?
N6 Cd2 N12 90.39(18) 3_665 3_665 ?
N6 Cd2 N12 89.61(18) 3_665 . ?
N12 Cd2 N12 180.0 3_665 . ?
N14 O10 Cd2 129.6(5) . . ?
O10 N14 O17 119.9 . . ?
O10 N14 O18 120.1 . . ?
O18 N14 O17 120.0 . . ?
O14 N15 O16 120.0 . . ?
O15 N15 O14 120.1 . . ?
O15 N15 O16 119.9 . . ?
C19 N1 Cd1 117.8(4) . . ?
C23 N1 Cd1 124.7(4) . . ?
C23 N1 C19 116.7(5) . . ?
C25 N2 C24 117.7(5) . . ?
C25 N2 C35 125.5(5) . . ?
C35 N2 C24 116.8(5) . . ?
C31 N3 C38 109.9(5) . . ?
C31 N3 C39 114.5(5) . . ?
C38 N3 C39 107.4(5) . . ?
C38 N4 C37 106.3(4) . . ?
C41 N4 C37 115.4(5) . . ?
C41 N4 C38 110.9(5) . . ?
C47 N5 C50 125.3(7) . . ?
C47 N5 C52 118.4(6) . . ?
C50 N5 C52 116.2(7) . . ?
C54 N6 Cd2 117.6(5) . . ?
C54 N6 C55 116.8(6) . . ?
C55 N6 Cd2 125.6(5) . . ?
C58 N7 Cd1 123.4(4) . . ?
C62 N7 Cd1 116.5(4) . . ?
C62 N7 C58 118.6(5) . . ?
C64 N8 C63 116.7(5) . . ?
C64 N8 C74 125.9(5) . . ?
C74 N8 C63 117.4(5) . . ?
C68 N9 C77 111.3(5) . . ?
C68 N9 C78 113.6(4) . . ?
C77 N9 C78 106.9(4) . . ?
C77 N10 C76 107.2(5) . . ?
C90 N10 C76 114.5(5) . . ?
C90 N10 C77 110.3(5) . . ?
C82 N11 C85 125.1(5) . . ?
C82 N11 C91 118.4(4) . . ?
C85 N11 C91 116.5(5) . . ?
C95 N12 Cd2 124.8(5) . . ?
C96 N12 Cd2 116.8(4) . . ?
C96 N12 C95 116.9(6) . . ?
N1 C19 H19 117.8 . . ?
N1 C19 C20 124.3(5) . . ?
C20 C19 H19 117.8 . . ?
C19 C20 C21 116.5(6) . . ?
C19 C20 C24 120.7(5) . . ?
C21 C20 C24 122.7(6) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(6) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 121.2 . . ?
C21 C22 C23 117.7(6) . . ?
C23 C22 H22 121.2 . . ?
N1 C23 C22 123.7(6) . . ?
N1 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
N2 C24 C20 110.7(4) . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
O1 C25 N2 120.4(5) . . ?
O1 C25 C26 122.7(6) . . ?
N2 C25 C26 116.8(5) . . ?
C27 C26 C25 119.6(6) . . ?
C27 C26 C36 121.3(5) . . ?
C36 C26 C25 119.1(5) . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(6) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.9(6) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.0(6) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C31 124.0(5) . . ?
C29 C30 C36 118.2(5) . . ?
C31 C30 C36 117.7(5) . . ?
C30 C31 N3 117.5(5) . . ?
C32 C31 N3 122.2(5) . . ?
C32 C31 C30 120.2(5) . . ?
C31 C32 C33 120.8(5) . . ?
C31 C32 C37 120.7(5) . . ?
C33 C32 C37 118.5(5) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.1(6) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C35 120.7(5) . . ?
C33 C34 C36 119.9(5) . . ?
C36 C34 C35 119.4(5) . . ?
O2 C35 N2 120.0(5) . . ?
O2 C35 C34 122.2(5) . . ?
N2 C35 C34 117.7(5) . . ?
C30 C36 C26 118.6(5) . . ?
C34 C36 C26 121.3(5) . . ?
C34 C36 C30 120.0(5) . . ?
N4 C37 C32 111.4(5) . . ?
N4 C37 H37A 109.3 . . ?
N4 C37 H37B 109.3 . . ?
C32 C37 H37A 109.3 . . ?
C32 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
N3 C38 N4 111.8(5) . . ?
N3 C38 H38A 109.2 . . ?
N3 C38 H38B 109.2 . . ?
N4 C38 H38A 109.2 . . ?
N4 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
N3 C39 H39A 109.4 . . ?
N3 C39 H39B 109.4 . . ?
N3 C39 C40 111.2(5) . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C41 C40 C39 121.6(6) . . ?
C41 C40 C51 120.9(6) . . ?
C51 C40 C39 117.5(6) . . ?
N4 C41 C42 118.8(6) . . ?
C40 C41 N4 121.7(5) . . ?
C40 C41 C42 119.4(6) . . ?
C43 C42 C41 122.0(6) . . ?
C48 C42 C41 119.0(6) . . ?
C48 C42 C43 118.9(6) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(7) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(7) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.5(7) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C47 119.7(7) . . ?
C45 C46 C48 120.7(7) . . ?
C48 C46 C47 119.4(8) . . ?
O4 C47 N5 118.1(8) . . ?
O4 C47 C46 124.7(9) . . ?
N5 C47 C46 117.1(7) . . ?
C42 C48 C46 118.9(7) . . ?
C49 C48 C42 119.6(6) . . ?
C49 C48 C46 121.4(7) . . ?
C48 C49 C50 120.7(7) . . ?
C51 C49 C48 120.4(6) . . ?
C51 C49 C50 118.8(7) . . ?
O3 C50 N5 120.0(7) . . ?
O3 C50 C49 124.5(7) . . ?
N5 C50 C49 115.5(8) . . ?
C40 C51 H51 119.7 . . ?
C49 C51 C40 120.6(7) . . ?
C49 C51 H51 119.7 . . ?
N5 C52 H52A 108.6 . . ?
N5 C52 H52B 108.6 . . ?
N5 C52 C53 114.6(5) . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 H52A 108.6 . . ?
C53 C52 H52B 108.6 . . ?
C54 C53 C52 121.6(7) . . ?
C54 C53 C57 117.5(7) . . ?
C57 C53 C52 120.8(6) . . ?
N6 C54 C53 124.1(7) . . ?
N6 C54 H54 118.0 . . ?
C53 C54 H54 118.0 . . ?
N6 C55 H55 118.3 . . ?
C56 C55 N6 123.3(7) . . ?
C56 C55 H55 118.3 . . ?
C55 C56 H56 120.5 . . ?
C55 C56 C57 119.0(8) . . ?
C57 C56 H56 120.5 . . ?
C53 C57 C56 119.2(6) . . ?
C53 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
N7 C58 H58 119.8 . . ?
N7 C58 C59 120.3(6) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.3(6) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 120.3 . . ?
C59 C60 C61 119.3(6) . . ?
C61 C60 H60 120.3 . . ?
C60 C61 C62 116.6(6) . . ?
C60 C61 C63 122.3(6) . . ?
C62 C61 C63 121.0(6) . . ?
N7 C62 C61 124.7(6) . . ?
N7 C62 H62 117.7 . . ?
C61 C62 H62 117.7 . . ?
N8 C63 C61 109.2(5) . . ?
N8 C63 H63A 109.9 . . ?
N8 C63 H63B 109.9 . . ?
C61 C63 H63A 109.9 . . ?
C61 C63 H63B 109.9 . . ?
H63A C63 H63B 108.3 . . ?
O5 C64 N8 119.9(6) . . ?
O5 C64 C65 123.4(6) . . ?
N8 C64 C65 116.7(6) . . ?
C66 C65 C64 119.0(6) . . ?
C66 C65 C75 120.2(6) . . ?
C75 C65 C64 120.9(5) . . ?
C65 C66 H66 119.4 . . ?
C65 C66 C67 121.2(6) . . ?
C67 C66 H66 119.4 . . ?
C66 C67 C76 118.9(6) . . ?
C68 C67 C66 119.9(5) . . ?
C68 C67 C76 121.2(6) . . ?
N9 C68 C69 120.0(6) . . ?
C67 C68 N9 121.1(5) . . ?
C67 C68 C69 118.8(6) . . ?
C70 C69 C68 121.1(6) . . ?
C75 C69 C68 119.8(6) . . ?
C75 C69 C70 119.0(5) . . ?
C69 C70 H70 119.5 . . ?
C71 C70 C69 121.0(6) . . ?
C71 C70 H70 119.5 . . ?
C70 C71 H71 120.1 . . ?
C70 C71 C72 119.9(6) . . ?
C72 C71 H71 120.1 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 119.9(5) . . ?
C73 C72 H72 120.0 . . ?
C72 C73 C74 119.4(5) . . ?
C72 C73 C75 120.8(6) . . ?
C75 C73 C74 119.8(5) . . ?
O6 C74 N8 120.8(6) . . ?
O6 C74 C73 123.0(6) . . ?
N8 C74 C73 116.1(5) . . ?
C65 C75 C73 120.5(5) . . ?
C69 C75 C65 120.1(5) . . ?
C69 C75 C73 119.3(5) . . ?
N10 C76 C67 111.2(5) . . ?
N10 C76 H76A 109.4 . . ?
N10 C76 H76B 109.4 . . ?
C67 C76 H76A 109.4 . . ?
C67 C76 H76B 109.4 . . ?
H76A C76 H76B 108.0 . . ?
N9 C77 N10 111.7(5) . . ?
N9 C77 H77A 109.3 . . ?
N9 C77 H77B 109.3 . . ?
N10 C77 H77A 109.3 . . ?
N10 C77 H77B 109.3 . . ?
H77A C77 H77B 107.9 . . ?
N9 C78 H78A 109.1 . . ?
N9 C78 H78B 109.1 . . ?
N9 C78 C79 112.6(5) . . ?
H78A C78 H78B 107.8 . . ?
C79 C78 H78A 109.1 . . ?
C79 C78 H78B 109.1 . . ?
C80 C79 C78 119.2(5) . . ?
C90 C79 C78 121.0(5) . . ?
C90 C79 C80 119.9(5) . . ?
C79 C80 H80 119.3 . . ?
C81 C80 C79 121.3(5) . . ?
C81 C80 H80 119.3 . . ?
C80 C81 C82 119.6(5) . . ?
C80 C81 C83 119.7(5) . . ?
C83 C81 C82 120.7(5) . . ?
O7 C82 N11 119.3(5) . . ?
O7 C82 C81 123.6(6) . . ?
N11 C82 C81 117.0(5) . . ?
C81 C83 C84 120.3(5) . . ?
C81 C83 C89 120.4(5) . . ?
C84 C83 C89 119.2(5) . . ?
C83 C84 C85 119.1(5) . . ?
C86 C84 C83 120.4(5) . . ?
C86 C84 C85 120.4(5) . . ?
O8 C85 N11 120.6(5) . . ?
O8 C85 C84 121.9(5) . . ?
N11 C85 C84 117.5(5) . . ?
C84 C86 H86 120.2 . . ?
C84 C86 C87 119.6(6) . . ?
C87 C86 H86 120.2 . . ?
C86 C87 H87 119.4 . . ?
C88 C87 C86 121.1(6) . . ?
C88 C87 H87 119.4 . . ?
C87 C88 H88 119.9 . . ?
C87 C88 C89 120.3(5) . . ?
C89 C88 H88 119.9 . . ?
C83 C89 C90 118.5(5) . . ?
C88 C89 C83 119.3(5) . . ?
C88 C89 C90 122.1(5) . . ?
N10 C90 C89 118.1(5) . . ?
C79 C90 N10 121.5(5) . . ?
C79 C90 C89 120.1(5) . . ?
N11 C91 H91A 109.6 . . ?
N11 C91 H91B 109.6 . . ?
N11 C91 C92 110.5(5) . . ?
H91A C91 H91B 108.1 . . ?
C92 C91 H91A 109.6 . . ?
C92 C91 H91B 109.6 . . ?
C93 C92 C91 122.4(6) . . ?
C93 C92 C96 118.2(6) . . ?
C96 C92 C91 119.4(6) . . ?
C92 C93 H93 120.1 . . ?
C94 C93 C92 119.8(6) . . ?
C94 C93 H93 120.1 . . ?
C93 C94 H94 120.1 . . ?
C95 C94 C93 119.7(6) . . ?
C95 C94 H94 120.1 . . ?
N12 C95 H95 118.9 . . ?
C94 C95 N12 122.2(7) . . ?
C94 C95 H95 118.9 . . ?
N12 C96 C92 123.0(6) . . ?
N12 C96 H96 118.5 . . ?
C92 C96 H96 118.5 . . ?
O11 N13 O13 120.0 . . ?
O12 N13 O11 120.0 . . ?
O12 N13 O13 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
