# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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).
# 
# 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 
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data_1MeCN
_database_code_depnum_ccdc_archive 'CCDC 1540594'
_audit_update_record             
;
2017-03-28 deposited with the CCDC.
2017-05-11 downloaded from the CCDC.
;
_audit_creation_date             2017-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H30 Cd N4 O10, 1.5(C2 H3 N)'
_chemical_formula_sum            'C53 H34.50 Cd N5.50 O10'
_chemical_formula_weight         1020.76
_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 0.0181 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'
Cd Cd 0.1185 4.6533 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.57350(10)
_cell_length_b                   17.4178(4)
_cell_length_c                   27.7382(7)
_cell_angle_alpha                101.062(2)
_cell_angle_beta                 93.619(2)
_cell_angle_gamma                90.377(2)
_cell_volume                     2163.86(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7845
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      3.31
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.629
_exptl_absorpt_coefficient_mu    4.647
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0795 before and 0.0570 after correction. The Ratio of minimum to maximum transmission is 0.8041. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26766
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.372
_diffrn_reflns_theta_min         1.626
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_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                7072
_reflns_number_total             7888
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.523
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         7888
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0930P)²+1.8640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1407
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C53-C54 = C56-C55
 1.43 with sigma of 0.02
 N6-C53 = N7-C55
 1.13 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C53) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C46) \\sim Ueq, Uanis(C45) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
4. Rigid body (RIGU) restrains
 C56, N6, N7, C53, C55, C54
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C47, C44, C48, C49, C46, C45
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
5. Others
 Fixed Sof: N6(0.25) C53(0.25) C54(0.25) H54A(0.25) H54B(0.25) H54C(0.25)
 N7(0.25) C55(0.25) C56(0.25) H56A(0.25) H56B(0.25) H56C(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C31(H31A,H31B)
6.b Me refined with riding coordinates:
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29),
  C30(H30), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40), C45(H45),
 C46(H46), C48(H48), C49(H49)
6.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.56764(6) 0.73491(2) 0.24837(2) 0.02634(11) Uani 1 1 d . . . . .
O1 O 0.8857(7) 0.24009(18) 0.49907(11) 0.0368(7) Uani 1 1 d . . . . .
O2 O 1.4362(7) 0.02678(17) 0.45140(11) 0.0358(7) Uani 1 1 d . . . . .
O3 O 1.4179(7) 0.32708(18) 0.30830(12) 0.0381(7) Uani 1 1 d . . . . .
O4 O 0.7687(6) 0.61527(16) 0.24423(11) 0.0310(6) Uani 1 1 d . . . . .
O5 O 1.1770(7) 0.67655(16) 0.28077(10) 0.0310(6) Uani 1 1 d . . . . .
O6 O -0.2594(7) 1.44089(17) 0.02824(11) 0.0350(7) Uani 1 1 d . . . . .
O7 O 0.3466(7) 1.23593(19) -0.00932(12) 0.0401(7) Uani 1 1 d . . . . .
O8 O -0.1715(9) 1.1573(2) 0.18422(15) 0.0521(9) Uani 1 1 d . . . . .
O9 O 0.3236(7) 0.85026(18) 0.24955(11) 0.0345(6) Uani 1 1 d . . . . .
O10 O -0.1055(7) 0.80374(19) 0.21163(13) 0.0405(7) Uani 1 1 d . . . . .
N1 N 1.3148(8) 0.21372(19) 0.66847(12) 0.0273(7) Uani 1 1 d . . . . .
N2 N 1.1839(8) 0.1376(2) 0.47787(12) 0.0296(7) Uani 1 1 d . . . . .
N3 N -0.3829(8) 1.3131(2) -0.16788(12) 0.0304(7) Uani 1 1 d . . . . .
N4 N 0.0482(8) 1.3393(2) 0.00999(12) 0.0300(7) Uani 1 1 d . . . . .
C1 C 1.1040(10) 0.1575(3) 0.65603(15) 0.0327(9) Uani 1 1 d . . . . .
H1 H 1.0046 0.1414 0.6816 0.039 Uiso 1 1 calc R . . . .
C2 C 1.0265(10) 0.1225(2) 0.60826(16) 0.0329(9) Uani 1 1 d . . . . .
H2 H 0.8778 0.0829 0.6013 0.039 Uiso 1 1 calc R . . . .
C3 C 1.1668(9) 0.1454(2) 0.56986(14) 0.0279(8) Uani 1 1 d . . . . .
C4 C 1.3829(10) 0.2024(2) 0.58209(15) 0.0311(8) Uani 1 1 d . . . . .
H4 H 1.4853 0.2194 0.5572 0.037 Uiso 1 1 calc R . . . .
C5 C 1.4491(9) 0.2346(2) 0.63127(15) 0.0298(8) Uani 1 1 d . . . . .
H5 H 1.5988 0.2739 0.6391 0.036 Uiso 1 1 calc R . . . .
C6 C 1.0775(10) 0.1027(2) 0.51834(15) 0.0322(9) Uani 1 1 d . . . . .
H6A H 1.1493 0.0485 0.5146 0.039 Uiso 1 1 calc R . . . .
H6B H 0.8608 0.0995 0.5146 0.039 Uiso 1 1 calc R . . . .
C7 C 1.3644(10) 0.0916(2) 0.44530(15) 0.0313(9) Uani 1 1 d . . . . .
C8 C 1.4557(10) 0.1252(2) 0.40350(15) 0.0313(9) Uani 1 1 d . . . . .
C9 C 1.6371(10) 0.0826(3) 0.37124(16) 0.0351(9) Uani 1 1 d . . . . .
H9 H 1.7011 0.0326 0.3760 0.042 Uiso 1 1 calc R . . . .
C10 C 1.7276(11) 0.1131(3) 0.33106(17) 0.0390(10) Uani 1 1 d . . . . .
H10 H 1.8559 0.0841 0.3091 0.047 Uiso 1 1 calc R . . . .
C11 C 1.6317(10) 0.1843(3) 0.32352(16) 0.0357(9) Uani 1 1 d . . . . .
H11 H 1.6933 0.2042 0.2961 0.043 Uiso 1 1 calc R . . . .
C12 C 1.4427(10) 0.2287(2) 0.35579(15) 0.0318(9) Uani 1 1 d . . . . .
C13 C 1.3308(10) 0.3027(2) 0.34918(15) 0.0322(9) Uani 1 1 d . . . . .
C14 C 1.1491(10) 0.3437(3) 0.38148(17) 0.0348(9) Uani 1 1 d . . . . .
H14 H 1.0801 0.3932 0.3768 0.042 Uiso 1 1 calc R . . . .
C15 C 1.0636(10) 0.3125(3) 0.42202(16) 0.0355(9) Uani 1 1 d . . . . .
H15 H 0.9358 0.3411 0.4443 0.043 Uiso 1 1 calc R . . . .
C16 C 1.1629(10) 0.2415(2) 0.42954(15) 0.0311(9) Uani 1 1 d . . . . .
C17 C 1.0635(10) 0.2088(2) 0.47125(15) 0.0330(9) Uani 1 1 d . . . . .
C18 C 1.3545(9) 0.1989(2) 0.39683(15) 0.0303(8) Uani 1 1 d . . . . .
C19 C 1.3138(10) 0.3986(3) 0.29908(16) 0.0335(9) Uani 1 1 d . . . . .
C20 C 1.0860(10) 0.3983(3) 0.26454(16) 0.0354(9) Uani 1 1 d . . . . .
H20 H 0.9945 0.3504 0.2483 0.043 Uiso 1 1 calc R . . . .
C21 C 0.9904(10) 0.4687(3) 0.25360(15) 0.0335(9) Uani 1 1 d . . . . .
H21 H 0.8310 0.4691 0.2300 0.040 Uiso 1 1 calc R . . . .
C22 C 1.1271(9) 0.5390(2) 0.27708(15) 0.0294(8) Uani 1 1 d . . . . .
C23 C 1.3618(10) 0.5375(3) 0.31121(16) 0.0343(9) Uani 1 1 d . . . . .
H23 H 1.4591 0.5851 0.3267 0.041 Uiso 1 1 calc R . . . .
C24 C 1.4554(10) 0.4676(3) 0.32293(16) 0.0366(9) Uani 1 1 d . . . . .
H24 H 1.6132 0.4668 0.3468 0.044 Uiso 1 1 calc R . . . .
C25 C 1.0161(9) 0.6165(2) 0.26655(14) 0.0288(8) Uani 1 1 d . . . . .
C26 C -0.2365(10) 1.3817(2) -0.15459(15) 0.0343(9) Uani 1 1 d . . . . .
H26 H -0.2462 1.4173 -0.1767 0.041 Uiso 1 1 calc R . . . .
C27 C -0.0722(10) 1.4032(3) -0.11038(15) 0.0333(9) Uani 1 1 d . . . . .
H27 H 0.0258 1.4527 -0.1024 0.040 Uiso 1 1 calc R . . . .
C28 C -0.0513(9) 1.3521(2) -0.07772(15) 0.0293(8) Uani 1 1 d . . . . .
C29 C -0.2075(10) 1.2819(3) -0.09045(16) 0.0347(9) Uani 1 1 d . . . . .
H29 H -0.2048 1.2460 -0.0686 0.042 Uiso 1 1 calc R . . . .
C30 C -0.3675(11) 1.2648(3) -0.13533(15) 0.0360(9) Uani 1 1 d . . . . .
H30 H -0.4722 1.2163 -0.1436 0.043 Uiso 1 1 calc R . . . .
C31 C 0.1464(9) 1.3732(3) -0.03076(16) 0.0334(9) Uani 1 1 d . . . . .
H31A H 0.3467 1.3550 -0.0378 0.040 Uiso 1 1 calc R . . . .
H31B H 0.1566 1.4308 -0.0205 0.040 Uiso 1 1 calc R . . . .
C32 C -0.1576(9) 1.3813(2) 0.03907(15) 0.0292(8) Uani 1 1 d . . . . .
C33 C -0.2394(9) 1.3517(2) 0.08313(14) 0.0288(8) Uani 1 1 d . . . . .
C34 C -0.4289(10) 1.3934(2) 0.11409(16) 0.0339(9) Uani 1 1 d . . . . .
H34 H -0.5045 1.4413 0.1075 0.041 Uiso 1 1 calc R . . . .
C35 C -0.5112(10) 1.3652(3) 0.15557(16) 0.0362(9) Uani 1 1 d . . . . .
H35 H -0.6425 1.3942 0.1770 0.043 Uiso 1 1 calc R . . . .
C36 C -0.4030(10) 1.2960(3) 0.16540(16) 0.0369(10) Uani 1 1 d . . . . .
H36 H -0.4611 1.2775 0.1935 0.044 Uiso 1 1 calc R . . . .
C37 C -0.2077(10) 1.2525(3) 0.13439(16) 0.0339(9) Uani 1 1 d . . . . .
C38 C -0.0886(10) 1.1808(3) 0.14251(17) 0.0381(10) Uani 1 1 d . . . . .
C39 C 0.0984(11) 1.1394(3) 0.11086(18) 0.0400(10) Uani 1 1 d . . . . .
H39 H 0.1714 1.0908 0.1166 0.048 Uiso 1 1 calc R . . . .
C40 C 0.1817(10) 1.1687(3) 0.07011(17) 0.0380(10) Uani 1 1 d . . . . .
H40 H 0.3147 1.1403 0.0487 0.046 Uiso 1 1 calc R . . . .
C41 C 0.0732(9) 1.2384(2) 0.06054(15) 0.0317(9) Uani 1 1 d . . . . .
C42 C 0.1696(10) 1.2690(2) 0.01798(16) 0.0336(9) Uani 1 1 d . . . . .
C43 C -0.1234(9) 1.2807(2) 0.09267(15) 0.0305(8) Uani 1 1 d . . . . .
C44 C -0.0941(12) 1.0828(3) 0.1918(2) 0.0486(10) Uani 1 1 d . U . . .
C45 C -0.2491(18) 1.0192(4) 0.1675(3) 0.0792(18) Uani 1 1 d . U . . .
H45 H -0.3985 1.0245 0.1430 0.095 Uiso 1 1 calc R . . . .
C46 C -0.1890(17) 0.9458(4) 0.1784(3) 0.0766(17) Uani 1 1 d . U . . .
H46 H -0.3003 0.9015 0.1614 0.092 Uiso 1 1 calc R . . . .
C47 C 0.0269(11) 0.9362(3) 0.21315(18) 0.0405(8) Uani 1 1 d . U . . .
C48 C 0.1877(13) 1.0014(3) 0.2358(2) 0.0517(11) Uani 1 1 d . U . . .
H48 H 0.3449 0.9963 0.2590 0.062 Uiso 1 1 calc R . . . .
C49 C 0.1246(13) 1.0751(3) 0.2255(2) 0.0534(11) Uani 1 1 d . U . . .
H49 H 0.2356 1.1197 0.2421 0.064 Uiso 1 1 calc R . . . .
C50 C 0.0854(10) 0.8566(3) 0.22589(15) 0.0355(9) Uani 1 1 d . . . . .
N6 N 0.424(6) 0.958(2) 0.0514(9) 0.091(7) Uani 0.25 1 d D U P A -2
C53 C 0.673(6) 0.9554(19) 0.0524(12) 0.083(7) Uani 0.25 1 d D U P A -2
C54 C 0.975(6) 0.9386(16) 0.0554(10) 0.079(7) Uani 0.25 1 d D U P A -2
H54A H 1.0890 0.9834 0.0496 0.118 Uiso 0.25 1 calc R . P A -2
H54B H 1.0315 0.9283 0.0882 0.118 Uiso 0.25 1 calc R . P A -2
H54C H 1.0135 0.8924 0.0305 0.118 Uiso 0.25 1 calc R . P A -2
N5 N 0.772(2) 0.4880(4) 0.4444(3) 0.101(2) Uani 1 1 d . . . . .
C51 C 0.6231(17) 0.5393(4) 0.4515(2) 0.0642(16) Uani 1 1 d . . . . .
C52 C 0.433(2) 0.6045(5) 0.4593(3) 0.091(3) Uani 1 1 d . . . . .
H52A H 0.3955 0.6233 0.4284 0.136 Uiso 1 1 calc GR . . . .
H52B H 0.5249 0.6466 0.4843 0.136 Uiso 1 1 calc GR . . . .
H52C H 0.2469 0.5885 0.4705 0.136 Uiso 1 1 calc GR . . . .
N7 N 0.383(6) 0.9974(13) -0.0189(8) 0.076(6) Uani 0.25 1 d D U P B -1
C55 C 0.339(7) 0.9641(14) 0.0123(9) 0.070(6) Uani 0.25 1 d D U P B -1
C56 C 0.250(6) 0.9231(15) 0.0488(8) 0.064(6) Uani 0.25 1 d D U P B -1
H56A H 0.4222 0.9124 0.0692 0.096 Uiso 0.25 1 calc R . P B -1
H56B H 0.1133 0.9551 0.0696 0.096 Uiso 0.25 1 calc R . P B -1
H56C H 0.1531 0.8736 0.0328 0.096 Uiso 0.25 1 calc R . P B -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 O4 2.269(3) . ?
Cd1 O5 2.359(3) 1_455 ?
Cd1 O9 2.300(3) . ?
Cd1 O10 2.313(3) 1_655 ?
Cd1 N1 2.336(3) 2_766 ?
Cd1 N3 2.331(3) 2_575 ?
O1 C17 1.215(6) . ?
O2 C7 1.217(5) . ?
O3 C13 1.366(5) . ?
O3 C19 1.400(5) . ?
O4 C25 1.253(5) . ?
O5 Cd1 2.359(3) 1_655 ?
O5 C25 1.259(5) . ?
O6 C32 1.221(5) . ?
O7 C42 1.215(6) . ?
O8 C38 1.372(6) . ?
O8 C44 1.399(6) . ?
O9 C50 1.253(6) . ?
O10 Cd1 2.313(3) 1_455 ?
O10 C50 1.254(6) . ?
N1 Cd1 2.336(3) 2_766 ?
N1 C1 1.351(6) . ?
N1 C5 1.340(5) . ?
N2 C6 1.481(5) . ?
N2 C7 1.402(6) . ?
N2 C17 1.400(6) . ?
N3 Cd1 2.331(3) 2_575 ?
N3 C26 1.342(6) . ?
N3 C30 1.347(5) . ?
N4 C31 1.464(5) . ?
N4 C32 1.396(6) . ?
N4 C42 1.399(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.371(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(6) . ?
C3 C4 1.376(6) . ?
C3 C6 1.509(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(6) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.476(6) . ?
C8 C9 1.374(6) . ?
C8 C18 1.408(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.407(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.409(7) . ?
C12 C13 1.430(6) . ?
C12 C18 1.418(6) . ?
C13 C14 1.364(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.415(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(6) . ?
C16 C17 1.478(6) . ?
C16 C18 1.412(6) . ?
C19 C20 1.370(7) . ?
C19 C24 1.389(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(6) . ?
C22 C23 1.390(6) . ?
C22 C25 1.520(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(6) . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.383(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(6) . ?
C28 C29 1.385(6) . ?
C28 C31 1.521(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(6) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.482(6) . ?
C33 C34 1.371(6) . ?
C33 C43 1.414(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.406(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.403(7) . ?
C37 C38 1.418(6) . ?
C37 C43 1.414(6) . ?
C38 C39 1.372(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.399(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(6) . ?
C41 C42 1.475(6) . ?
C41 C43 1.415(6) . ?
C44 C45 1.353(9) . ?
C44 C49 1.349(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.395(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.369(8) . ?
C47 C48 1.372(8) . ?
C47 C50 1.516(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(7) . ?
C49 H49 0.9500 . ?
N6 C53 1.139(19) . ?
C53 C54 1.413(19) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N5 C51 1.123(9) . ?
C51 C52 1.428(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N7 C55 1.158(18) . ?
C55 C56 1.425(18) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O5 83.28(10) . 1_455 ?
O4 Cd1 O9 174.66(11) . . ?
O4 Cd1 O10 104.40(12) . 1_655 ?
O4 Cd1 N1 98.91(11) . 2_766 ?
O4 Cd1 N3 85.35(11) . 2_575 ?
O9 Cd1 O5 92.91(11) . 1_455 ?
O9 Cd1 O10 79.09(12) . 1_655 ?
O9 Cd1 N1 84.24(11) . 2_766 ?
O9 Cd1 N3 91.02(11) . 2_575 ?
O10 Cd1 O5 170.96(11) 1_655 1_455 ?
O10 Cd1 N1 100.96(12) 1_655 2_766 ?
O10 Cd1 N3 84.36(12) 1_655 2_575 ?
N1 Cd1 O5 82.25(11) 2_766 1_455 ?
N3 Cd1 O5 91.63(11) 2_575 1_455 ?
N3 Cd1 N1 172.04(12) 2_575 2_766 ?
C13 O3 C19 117.8(3) . . ?
C25 O4 Cd1 114.1(3) . . ?
C25 O5 Cd1 135.2(3) . 1_655 ?
C38 O8 C44 118.7(4) . . ?
C50 O9 Cd1 124.7(3) . . ?
C50 O10 Cd1 136.3(3) . 1_455 ?
C1 N1 Cd1 119.1(3) . 2_766 ?
C5 N1 Cd1 124.4(3) . 2_766 ?
C5 N1 C1 116.4(3) . . ?
C7 N2 C6 117.2(3) . . ?
C17 N2 C6 117.1(4) . . ?
C17 N2 C7 125.0(3) . . ?
C26 N3 Cd1 122.8(3) . 2_575 ?
C26 N3 C30 116.6(4) . . ?
C30 N3 Cd1 119.2(3) . 2_575 ?
C32 N4 C31 116.9(3) . . ?
C32 N4 C42 124.5(4) . . ?
C42 N4 C31 118.6(4) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.1(4) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C6 117.0(4) . . ?
C4 C3 C2 117.6(4) . . ?
C4 C3 C6 125.3(4) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 124.0(4) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
N2 C6 C3 116.0(3) . . ?
N2 C6 H6A 108.3 . . ?
N2 C6 H6B 108.3 . . ?
C3 C6 H6A 108.3 . . ?
C3 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
O2 C7 N2 120.7(4) . . ?
O2 C7 C8 122.6(4) . . ?
N2 C7 C8 116.7(4) . . ?
C9 C8 C7 118.5(4) . . ?
C9 C8 C18 121.2(4) . . ?
C18 C8 C7 120.3(4) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.7(4) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 123.4(4) . . ?
C11 C12 C18 119.0(4) . . ?
C18 C12 C13 117.6(4) . . ?
O3 C13 C12 114.6(4) . . ?
C14 C13 O3 124.0(4) . . ?
C14 C13 C12 121.3(4) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 C18 119.9(4) . . ?
C18 C16 C17 120.2(4) . . ?
O1 C17 N2 119.7(4) . . ?
O1 C17 C16 123.7(4) . . ?
N2 C17 C16 116.6(4) . . ?
C8 C18 C12 118.7(4) . . ?
C8 C18 C16 120.8(4) . . ?
C16 C18 C12 120.4(4) . . ?
C20 C19 O3 118.9(4) . . ?
C20 C19 C24 121.8(4) . . ?
C24 C19 O3 119.2(4) . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(4) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C25 120.5(4) . . ?
C23 C22 C21 119.2(4) . . ?
C23 C22 C25 120.2(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 H24 120.7 . . ?
C23 C24 C19 118.6(4) . . ?
C23 C24 H24 120.7 . . ?
O4 C25 O5 125.2(4) . . ?
O4 C25 C22 116.6(4) . . ?
O5 C25 C22 118.2(4) . . ?
N3 C26 H26 118.4 . . ?
N3 C26 C27 123.3(4) . . ?
C27 C26 H26 118.4 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C31 119.6(4) . . ?
C29 C28 C27 117.7(4) . . ?
C29 C28 C31 122.7(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.2(4) . . ?
C30 C29 H29 120.4 . . ?
N3 C30 C29 123.6(4) . . ?
N3 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
N4 C31 C28 113.7(3) . . ?
N4 C31 H31A 108.8 . . ?
N4 C31 H31B 108.8 . . ?
C28 C31 H31A 108.8 . . ?
C28 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
O6 C32 N4 119.9(4) . . ?
O6 C32 C33 122.4(4) . . ?
N4 C32 C33 117.6(4) . . ?
C34 C33 C32 119.5(4) . . ?
C34 C33 C43 120.6(4) . . ?
C43 C33 C32 119.9(4) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.9(4) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(4) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(4) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C38 123.3(4) . . ?
C36 C37 C43 119.1(4) . . ?
C43 C37 C38 117.5(4) . . ?
O8 C38 C37 115.0(4) . . ?
C39 C38 O8 123.4(4) . . ?
C39 C38 C37 121.6(4) . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(5) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C42 119.8(4) . . ?
C40 C41 C43 119.3(4) . . ?
C43 C41 C42 120.9(4) . . ?
O7 C42 N4 120.3(4) . . ?
O7 C42 C41 122.9(4) . . ?
N4 C42 C41 116.9(4) . . ?
C33 C43 C37 119.2(4) . . ?
C33 C43 C41 120.1(4) . . ?
C37 C43 C41 120.8(4) . . ?
C45 C44 O8 119.9(5) . . ?
C49 C44 O8 119.8(5) . . ?
C49 C44 C45 120.2(5) . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8(6) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.5(6) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 C48 117.3(5) . . ?
C46 C47 C50 121.2(5) . . ?
C48 C47 C50 121.5(4) . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.2(5) . . ?
C49 C48 H48 119.4 . . ?
C44 C49 C48 120.0(6) . . ?
C44 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
O9 C50 O10 126.4(4) . . ?
O9 C50 C47 116.0(4) . . ?
O10 C50 C47 117.6(4) . . ?
N6 C53 C54 170(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N5 C51 C52 178.5(8) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C55 C56 173(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT971_1MeCN               
;
PROBLEM: Check Calcd Residual Density  0.90A From     Cd1       2.58 eA-3  
RESPONSE: This is most likely an absorption artifact resulting from the 
(necessary) use of Cu Ka radiation to collect this heavy-atom structure,
and is beyond the ability of a sensible absorption correction to correct.
;
# end Validation Reply Form
####################################################################### 
# 
# 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 1540593'
_audit_update_record             
;
2017-03-28 deposited with the CCDC.
2017-05-11 downloaded from the CCDC.
;
_audit_creation_date             2017-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H30 Cd N4 O10'
_chemical_formula_sum            'C50 H30 Cd N4 O10'
_chemical_formula_weight         959.18
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.6567(2)
_cell_length_b                   15.5275(5)
_cell_length_c                   17.3063(6)
_cell_angle_alpha                66.4860(10)
_cell_angle_beta                 85.011(2)
_cell_angle_gamma                82.452(2)
_cell_volume                     1136.69(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8148
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.37
_cell_measurement_theta_min      2.273
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0639 before and 0.0535 after correction. The Ratio of minimum to maximum transmission is 0.8857. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34854
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.616
_diffrn_reflns_theta_min         1.506
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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                5788
_reflns_number_total             7012
_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 V8.35A (2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (2016)'
_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         0.902
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         7012
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+0.1436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0896
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C20(H20), C21(H21), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.0000 1.0000 0.01875(7) Uani 1 2 d S T P . .
O1 O 0.2084(3) 0.11061(11) 0.88672(9) 0.0245(3) Uani 1 1 d . . . . .
O2 O 0.6399(3) 0.02487(11) 0.90293(9) 0.0252(3) Uani 1 1 d . . . . .
O3 O 0.8182(4) 0.34189(11) 0.53491(9) 0.0277(4) Uani 1 1 d . . . . .
O4 O 0.3512(3) 0.28001(11) 0.22559(9) 0.0244(3) Uani 1 1 d . . . . .
O5 O 0.9249(4) 0.51368(11) 0.08437(9) 0.0274(3) Uani 1 1 d . . . . .
N1 N 0.8399(4) 0.13102(12) 0.03517(11) 0.0220(4) Uani 1 1 d . . . . .
N2 N 0.6611(4) 0.38944(12) 0.15595(10) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.6311(6) 0.19591(18) -0.00701(16) 0.0351(6) Uani 1 1 d . . . . .
H1 H 0.5365 0.1853 -0.0484 0.042 Uiso 1 1 calc R . . . .
C2 C 0.5445(5) 0.27780(17) 0.00611(15) 0.0309(5) Uani 1 1 d . . . . .
H2 H 0.3944 0.3219 -0.0259 0.037 Uiso 1 1 calc R . . . .
C3 C 0.6775(5) 0.29521(14) 0.06603(12) 0.0202(4) Uani 1 1 d . . . . .
C4 C 0.8938(5) 0.22871(16) 0.10982(14) 0.0266(5) Uani 1 1 d . . . . .
H4 H 0.9918 0.2377 0.1515 0.032 Uiso 1 1 calc R . . . .
C5 C 0.9680(5) 0.14833(16) 0.09281(14) 0.0269(5) Uani 1 1 d . . . . .
H5 H 1.1179 0.1032 0.1238 0.032 Uiso 1 1 calc R . . . .
C6 C 0.5852(5) 0.38693(15) 0.07624(13) 0.0226(4) Uani 1 1 d . . . . .
H6A H 0.6743 0.4381 0.0291 0.027 Uiso 1 1 calc R . . . .
H6B H 0.3723 0.4006 0.0714 0.027 Uiso 1 1 calc R . . . .
C7 C 0.8337(5) 0.45858(14) 0.15189(13) 0.0206(4) Uani 1 1 d . . . . .
C8 C 0.8977(5) 0.46193(14) 0.23299(13) 0.0192(4) Uani 1 1 d . . . . .
C9 C 1.0677(5) 0.52876(15) 0.23242(14) 0.0236(4) Uani 1 1 d . . . . .
H9 H 1.1391 0.5725 0.1804 0.028 Uiso 1 1 calc R . . . .
C10 C 1.1351(5) 0.53211(15) 0.30858(14) 0.0257(5) Uani 1 1 d . . . . .
H10 H 1.2509 0.5785 0.3078 0.031 Uiso 1 1 calc R . . . .
C11 C 1.0349(5) 0.46887(15) 0.38430(14) 0.0242(5) Uani 1 1 d . . . . .
H11 H 1.0852 0.4712 0.4354 0.029 Uiso 1 1 calc R . . . .
C12 C 0.8578(5) 0.40042(14) 0.38699(13) 0.0197(4) Uani 1 1 d . . . . .
C13 C 0.7440(5) 0.33384(15) 0.46336(13) 0.0218(4) Uani 1 1 d . . . . .
C14 C 0.5731(5) 0.26858(15) 0.46310(13) 0.0228(4) Uani 1 1 d . . . . .
H14 H 0.5015 0.2244 0.5149 0.027 Uiso 1 1 calc R . . . .
C15 C 0.5035(5) 0.26707(15) 0.38597(13) 0.0215(4) Uani 1 1 d . . . . .
H15 H 0.3828 0.2222 0.3861 0.026 Uiso 1 1 calc R . . . .
C16 C 0.6084(5) 0.32992(14) 0.31052(12) 0.0189(4) Uani 1 1 d . . . . .
C17 C 0.5265(5) 0.32910(14) 0.23049(13) 0.0195(4) Uani 1 1 d . . . . .
C18 C 0.7884(4) 0.39667(14) 0.30989(13) 0.0185(4) Uani 1 1 d . . . . .
C19 C 0.7208(5) 0.27733(16) 0.61349(13) 0.0243(5) Uani 1 1 d . . . . .
C20 C 0.4767(5) 0.30509(16) 0.65274(14) 0.0259(5) Uani 1 1 d . . . . .
H20 H 0.3677 0.3644 0.6250 0.031 Uiso 1 1 calc R . . . .
C21 C 0.3933(5) 0.24495(16) 0.73337(13) 0.0235(4) Uani 1 1 d . . . . .
H21 H 0.2242 0.2629 0.7606 0.028 Uiso 1 1 calc R . . . .
C22 C 0.5555(5) 0.15861(15) 0.77454(13) 0.0205(4) Uani 1 1 d . . . . .
C23 C 0.8006(5) 0.13264(16) 0.73350(14) 0.0255(5) Uani 1 1 d . . . . .
H23 H 0.9132 0.0741 0.7615 0.031 Uiso 1 1 calc R . . . .
C24 C 0.8828(5) 0.19119(17) 0.65215(14) 0.0276(5) Uani 1 1 d . . . . .
H24 H 1.0470 0.1724 0.6237 0.033 Uiso 1 1 calc R . . . .
C25 C 0.4625(5) 0.09192(15) 0.86225(13) 0.0205(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.2706(15) . ?
Cd1 O1 2.2706(15) 2_557 ?
Cd1 O2 2.3632(14) 1_455 ?
Cd1 O2 2.3632(14) 2_657 ?
Cd1 N1 2.3614(17) 2_656 ?
Cd1 N1 2.3614(17) 1_456 ?
O1 C25 1.259(3) . ?
O2 Cd1 2.3633(14) 1_655 ?
O2 C25 1.246(3) . ?
O3 C13 1.370(2) . ?
O3 C19 1.409(3) . ?
O4 C17 1.218(2) . ?
O5 C7 1.220(3) . ?
N1 Cd1 2.3615(17) 1_654 ?
N1 C1 1.331(3) . ?
N1 C5 1.335(3) . ?
N2 C6 1.470(2) . ?
N2 C7 1.400(3) . ?
N2 C17 1.408(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C3 C4 1.375(3) . ?
C3 C6 1.507(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(3) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.482(3) . ?
C8 C9 1.382(3) . ?
C8 C18 1.414(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.413(3) . ?
C12 C13 1.424(3) . ?
C12 C18 1.425(3) . ?
C13 C14 1.370(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.411(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(3) . ?
C16 C17 1.473(3) . ?
C16 C18 1.412(3) . ?
C19 C20 1.382(3) . ?
C19 C24 1.384(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(3) . ?
C22 C23 1.391(3) . ?
C22 C25 1.521(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(3) . ?
C24 H24 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
O1 Cd1 O1 180.0 . 2_557 ?
O1 Cd1 O2 82.60(5) . 1_455 ?
O1 Cd1 O2 97.40(5) . 2_657 ?
O1 Cd1 O2 97.40(5) 2_557 1_455 ?
O1 Cd1 O2 82.60(5) 2_557 2_657 ?
O1 Cd1 N1 97.21(6) . 2_656 ?
O1 Cd1 N1 97.21(6) 2_557 1_456 ?
O1 Cd1 N1 82.79(6) 2_557 2_656 ?
O1 Cd1 N1 82.79(6) . 1_456 ?
O2 Cd1 O2 180.0 1_455 2_657 ?
N1 Cd1 O2 97.43(6) 1_456 1_455 ?
N1 Cd1 O2 97.43(6) 2_656 2_657 ?
N1 Cd1 O2 82.57(6) 1_456 2_657 ?
N1 Cd1 O2 82.57(6) 2_656 1_455 ?
N1 Cd1 N1 180.00(7) 2_656 1_456 ?
C25 O1 Cd1 119.55(14) . . ?
C25 O2 Cd1 135.93(13) . 1_655 ?
C13 O3 C19 118.26(16) . . ?
C1 N1 Cd1 121.01(14) . 1_654 ?
C1 N1 C5 116.47(18) . . ?
C5 N1 Cd1 122.28(14) . 1_654 ?
C7 N2 C6 118.02(17) . . ?
C7 N2 C17 124.41(16) . . ?
C17 N2 C6 117.13(16) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(2) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(2) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C6 118.09(19) . . ?
C4 C3 C2 117.2(2) . . ?
C4 C3 C6 124.67(18) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.63(19) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 123.5(2) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N2 C6 C3 115.43(17) . . ?
N2 C6 H6A 108.4 . . ?
N2 C6 H6B 108.4 . . ?
C3 C6 H6A 108.4 . . ?
C3 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
O5 C7 N2 121.12(18) . . ?
O5 C7 C8 121.94(19) . . ?
N2 C7 C8 116.94(18) . . ?
C9 C8 C7 119.20(19) . . ?
C9 C8 C18 120.63(18) . . ?
C18 C8 C7 120.17(18) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.54(19) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.71(19) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 123.37(18) . . ?
C11 C12 C18 119.03(19) . . ?
C13 C12 C18 117.60(18) . . ?
O3 C13 C12 114.42(18) . . ?
C14 C13 O3 124.12(19) . . ?
C14 C13 C12 121.46(18) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.99(19) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.70(19) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 119.94(18) . . ?
C15 C16 C18 119.93(18) . . ?
C18 C16 C17 120.11(18) . . ?
O4 C17 N2 119.02(18) . . ?
O4 C17 C16 123.91(19) . . ?
N2 C17 C16 117.07(17) . . ?
C8 C18 C12 118.95(18) . . ?
C16 C18 C8 120.73(18) . . ?
C16 C18 C12 120.30(19) . . ?
C20 C19 O3 118.6(2) . . ?
C20 C19 C24 121.7(2) . . ?
C24 C19 O3 119.5(2) . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.0(2) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.5(2) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C25 120.72(19) . . ?
C23 C22 C21 119.2(2) . . ?
C23 C22 C25 120.08(19) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 118.7(2) . . ?
C19 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
O1 C25 C22 115.63(18) . . ?
O2 C25 O1 126.1(2) . . ?
O2 C25 C22 118.24(19) . . ?

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
Cd1 O1 C25 O2 -15.0(3) . . . . ?
Cd1 O1 C25 C22 164.95(12) . . . . ?
Cd1 O2 C25 O1 -89.4(3) 1_655 . . . ?
Cd1 O2 C25 C22 90.7(2) 1_655 . . . ?
Cd1 N1 C1 C2 -174.6(2) 1_654 . . . ?
Cd1 N1 C5 C4 174.59(18) 1_654 . . . ?
O3 C13 C14 C15 178.6(2) . . . . ?
O3 C19 C20 C21 -174.63(17) . . . . ?
O3 C19 C24 C23 173.18(18) . . . . ?
O5 C7 C8 C9 -0.6(3) . . . . ?
O5 C7 C8 C18 -179.88(19) . . . . ?
N1 C1 C2 C3 -0.1(4) . . . . ?
N2 C7 C8 C9 179.87(19) . . . . ?
N2 C7 C8 C18 0.6(3) . . . . ?
C1 N1 C5 C4 0.1(4) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C1 C2 C3 C6 177.7(2) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C2 C3 C6 N2 161.5(2) . . . . ?
C3 C4 C5 N1 0.0(4) . . . . ?
C4 C3 C6 N2 -21.2(3) . . . . ?
C5 N1 C1 C2 0.0(4) . . . . ?
C6 N2 C7 O5 -1.8(3) . . . . ?
C6 N2 C7 C8 177.71(17) . . . . ?
C6 N2 C17 O4 -1.7(3) . . . . ?
C6 N2 C17 C16 178.49(17) . . . . ?
C6 C3 C4 C5 -177.5(2) . . . . ?
C7 N2 C6 C3 121.8(2) . . . . ?
C7 N2 C17 O4 170.53(19) . . . . ?
C7 N2 C17 C16 -9.3(3) . . . . ?
C7 C8 C9 C10 -178.90(19) . . . . ?
C7 C8 C18 C12 178.86(18) . . . . ?
C7 C8 C18 C16 -2.4(3) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C9 C8 C18 C12 -0.4(3) . . . . ?
C9 C8 C18 C16 178.3(2) . . . . ?
C9 C10 C11 C12 -1.2(3) . . . . ?
C10 C11 C12 C13 -179.1(2) . . . . ?
C10 C11 C12 C18 1.1(3) . . . . ?
C11 C12 C13 O3 0.6(3) . . . . ?
C11 C12 C13 C14 -180.0(2) . . . . ?
C11 C12 C18 C8 -0.3(3) . . . . ?
C11 C12 C18 C16 -179.07(19) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C13 O3 C19 C20 -98.6(2) . . . . ?
C13 O3 C19 C24 86.3(2) . . . . ?
C13 C12 C18 C8 179.90(19) . . . . ?
C13 C12 C18 C16 1.2(3) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C15 C16 C17 -178.2(2) . . . . ?
C14 C15 C16 C18 0.2(3) . . . . ?
C15 C16 C17 O4 5.6(3) . . . . ?
C15 C16 C17 N2 -174.59(18) . . . . ?
C15 C16 C18 C8 -179.85(19) . . . . ?
C15 C16 C18 C12 -1.1(3) . . . . ?
C17 N2 C6 C3 -65.5(3) . . . . ?
C17 N2 C7 O5 -174.00(19) . . . . ?
C17 N2 C7 C8 5.5(3) . . . . ?
C17 C16 C18 C8 -1.5(3) . . . . ?
C17 C16 C18 C12 177.25(18) . . . . ?
C18 C8 C9 C10 0.4(3) . . . . ?
C18 C12 C13 O3 -179.67(18) . . . . ?
C18 C12 C13 C14 -0.2(3) . . . . ?
C18 C16 C17 O4 -172.8(2) . . . . ?
C18 C16 C17 N2 7.0(3) . . . . ?
C19 O3 C13 C12 -178.48(19) . . . . ?
C19 O3 C13 C14 2.1(3) . . . . ?
C19 C20 C21 C22 1.0(3) . . . . ?
C20 C19 C24 C23 -1.8(3) . . . . ?
C20 C21 C22 C23 -0.8(3) . . . . ?
C20 C21 C22 C25 -179.08(18) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C21 C22 C25 O1 13.6(3) . . . . ?
C21 C22 C25 O2 -166.44(19) . . . . ?
C22 C23 C24 C19 1.9(3) . . . . ?
C23 C22 C25 O1 -164.63(19) . . . . ?
C23 C22 C25 O2 15.3(3) . . . . ?
C24 C19 C20 C21 0.4(3) . . . . ?
C25 C22 C23 C24 177.65(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
