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

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

data_FJU-67
_database_code_depnum_ccdc_archive 'CCDC 1851265'
_audit_update_record             
;
2018-06-24 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;
_audit_creation_date             2016-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H22 Cd N6 O8'
_chemical_formula_sum            'C32 H22 Cd N6 O8'
_chemical_formula_weight         730.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c1 h1 o1 n1 cd1'
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                   10.9477(5)
_cell_length_b                   12.6996(5)
_cell_length_c                   12.7984(4)
_cell_angle_alpha                110.328(3)
_cell_angle_beta                 100.145(3)
_cell_angle_gamma                108.530(4)
_cell_volume                     1497.63(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10212
_cell_measurement_temperature    296.62(10)
_cell_measurement_theta_max      74.0850
_cell_measurement_theta_min      3.8620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.392
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bright
_exptl_crystal_F_000             736
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17211
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.116
_diffrn_reflns_theta_min         3.891
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.62(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -115.00  -17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749  -38.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -96.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749  125.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749   38.0000   60.0000 83

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749   38.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0749 -125.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0749 -125.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   23.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0749 -125.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
  8 omega   30.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000 -180.0000 61

#__ type_ start__ end____ width___ exp.time_
  9 omega   30.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000    0.0000 61

#__ type_ start__ end____ width___ exp.time_
 10 omega   30.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000  -60.0000 61

#__ type_ start__ end____ width___ exp.time_
 11 omega   24.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -94.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
 12 omega   24.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -94.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
 13 omega   33.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000  120.0000 65

#__ type_ start__ end____ width___ exp.time_
 14 omega   30.00  139.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -77.0000  -30.0000 109

#__ type_ start__ end____ width___ exp.time_
 15 omega   94.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  125.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
 16 omega   78.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   30.0000    0.0000 100

#__ type_ start__ end____ width___ exp.time_
 17 omega   33.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615 -125.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
 18 omega   30.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000   60.0000 61

#__ type_ start__ end____ width___ exp.time_
 19 omega   30.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000   90.0000 61

#__ type_ start__ end____ width___ exp.time_
 20 omega   81.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   45.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
 21 omega   33.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615 -125.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
 22 omega -114.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749  -57.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
 23 omega -114.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749  -57.0000  -90.0000 101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0749532000
_diffrn_orient_matrix_UB_12      -0.1147045000
_diffrn_orient_matrix_UB_13      -0.1189967000
_diffrn_orient_matrix_UB_21      -0.1113215000
_diffrn_orient_matrix_UB_22      0.0459501000
_diffrn_orient_matrix_UB_23      -0.0250981000
_diffrn_orient_matrix_UB_31      0.0810531000
_diffrn_orient_matrix_UB_32      0.0697148000
_diffrn_orient_matrix_UB_33      -0.0599806000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5495
_reflns_number_total             5940
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5940
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.056
_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)+(0.0379P)²+0.3483P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0647
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N1(H1), C8(H8), C3(H3), C7(H7), C2AA(H2AA), C3AA(H3AA), C35(H35),
 C4(H4A), C34(H34)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.32678(2) 0.78415(2) 0.31171(2) 0.02659(6) Uani 1 1 d . . . . .
O3 O 0.13314(19) 0.77321(17) 0.36613(16) 0.0464(4) Uani 1 1 d . . . . .
O2 O 0.44635(19) 0.76298(16) 0.47573(15) 0.0437(4) Uani 1 1 d . . . . .
O4 O 0.2769(2) 0.95274(19) 0.3930(2) 0.0581(5) Uani 1 1 d . . . . .
O1 O 0.3438(2) 0.60441(17) 0.30345(15) 0.0476(4) Uani 1 1 d . . . . .
O7 O -0.04256(18) 0.63021(17) -0.16607(14) 0.0410(4) Uani 1 1 d . . . . .
N2 N 0.2367(2) 0.66202(17) 0.11069(15) 0.0320(4) Uani 1 1 d . . . . .
O6 O 0.58904(18) 0.8845(2) -0.02175(17) 0.0604(6) Uani 1 1 d . . . . .
N3 N 0.51270(19) 0.90822(17) 0.29291(17) 0.0334(4) Uani 1 1 d . . . . .
O8 O 0.25193(19) 0.45244(19) -0.24864(15) 0.0483(4) Uani 1 1 d . . . . .
N4 N 0.5451(2) 1.02987(18) 0.32588(17) 0.0366(4) Uani 1 1 d . . . . .
H4 H 0.5096 1.0708 0.3697 0.044 Uiso 1 1 calc R . . . .
N1 N 0.19459(19) 0.53894(17) 0.07364(15) 0.0310(4) Uani 1 1 d . . . . .
H1 H 0.2007 0.5049 0.1207 0.037 Uiso 1 1 calc R . . . .
O5 O 0.93585(19) 1.1087(2) 0.32586(16) 0.0567(5) Uani 1 1 d . . . . .
N6 N 0.10608(19) 0.54264(17) -0.20573(15) 0.0309(4) Uani 1 1 d . . . . .
N5 N 0.7614(2) 0.98919(19) 0.15255(18) 0.0384(5) Uani 1 1 d . . . . .
C12 C 0.5866(2) 0.8785(2) 0.2249(2) 0.0352(5) Uani 1 1 d . . . . .
C6 C 0.4613(2) 0.5745(2) 0.45604(19) 0.0310(4) Uani 1 1 d . . . . .
C11 C 0.2124(2) 0.6786(2) 0.01294(19) 0.0317(5) Uani 1 1 d . . . . .
C1 C 0.4147(2) 0.6533(2) 0.40929(19) 0.0313(4) Uani 1 1 d . . . . .
C8 C 0.4833(2) 0.3844(2) 0.4235(2) 0.0369(5) Uani 1 1 d . . . . .
H8 H 0.4715 0.3065 0.3721 0.044 Uiso 1 1 calc R . . . .
C28 C 0.0200(2) 0.50688(19) -0.44151(16) 0.0262(4) Uani 1 1 d . . . . .
C1AA C 0.1178(2) 0.4641(2) -0.40765(18) 0.0290(4) Uani 1 1 d . . . . .
C17 C 0.2504(4) 0.8039(3) 0.0187(3) 0.0513(7) Uani 1 1 d . . . . .
C19 C -0.0365(2) 0.5652(2) -0.36127(18) 0.0282(4) Uani 1 1 d . . . . .
C2 C 0.1690(2) 0.8865(2) 0.4004(2) 0.0375(5) Uani 1 1 d . . . . .
C36 C 0.8120(2) 0.9430(2) -0.0337(2) 0.0350(5) Uani 1 1 d . . . . .
C9 C 0.1423(2) 0.4754(2) -0.04355(18) 0.0305(4) Uani 1 1 d . . . . .
C3 C 0.1354(3) 1.0710(2) 0.5221(2) 0.0410(5) Uani 1 1 d . . . . .
H3 H 0.2263 1.1190 0.5372 0.049 Uiso 1 1 calc R . . . .
C20 C 0.0053(2) 0.5820(2) -0.23771(18) 0.0306(4) Uani 1 1 d . . . . .
C13 C 0.6660(2) 0.9827(2) 0.2161(2) 0.0371(5) Uani 1 1 d . . . . .
C33 C 0.9994(2) 1.0485(2) 0.1546(2) 0.0354(5) Uani 1 1 d . . . . .
C14 C 0.6393(3) 1.0790(2) 0.2822(2) 0.0397(5) Uani 1 1 d . . . . .
C7 C 0.4453(3) 0.4590(2) 0.3795(2) 0.0370(5) Uani 1 1 d . . . . .
H7 H 0.4093 0.4315 0.2987 0.044 Uiso 1 1 calc R . . . .
C16 C 0.5805(3) 0.7516(3) 0.1720(3) 0.0563(8) Uani 1 1 d . . . . .
H16A H 0.5349 0.7047 0.2092 0.084 Uiso 1 1 calc GR . . . .
H16B H 0.6712 0.7556 0.1836 0.084 Uiso 1 1 calc GR . . . .
H16C H 0.5314 0.7128 0.0893 0.084 Uiso 1 1 calc GR . . . .
C10 C 0.1515(2) 0.5636(2) -0.08510(18) 0.0309(4) Uani 1 1 d . . . . .
C5 C 0.0809(2) 0.9456(2) 0.4511(2) 0.0363(5) Uani 1 1 d . . . . .
C45 C 0.9522(2) 0.9975(2) 0.0309(2) 0.0318(5) Uani 1 1 d . . . . .
C2AA C 0.1704(2) 0.4069(2) -0.4881(2) 0.0359(5) Uani 1 1 d . . . . .
H2AA H 0.2338 0.3779 -0.4656 0.043 Uiso 1 1 calc R . . . .
C18 C 0.0931(3) 0.3396(2) -0.1020(2) 0.0424(6) Uani 1 1 d . . . . .
H18A H 0.1681 0.3182 -0.1125 0.064 Uiso 1 1 calc GR . . . .
H18B H 0.0260 0.3076 -0.1772 0.064 Uiso 1 1 calc GR . . . .
H18C H 0.0533 0.3050 -0.0539 0.064 Uiso 1 1 calc GR . . . .
C0AA C 0.1656(2) 0.4839(2) -0.28355(19) 0.0330(5) Uani 1 1 d . . . . .
C37 C 0.7102(2) 0.9351(2) 0.0293(2) 0.0398(5) Uani 1 1 d . . . . .
C3AA C -0.1290(2) 0.6082(2) -0.39532(19) 0.0344(5) Uani 1 1 d . . . . .
H3AA H -0.1647 0.6476 -0.3410 0.041 Uiso 1 1 calc R . . . .
C35 C 0.7700(2) 0.8993(2) -0.1537(2) 0.0429(6) Uani 1 1 d . . . . .
H35 H 0.6777 0.8665 -0.1950 0.051 Uiso 1 1 calc R . . . .
C4 C -0.0545(3) 0.8748(2) 0.4292(2) 0.0410(5) Uani 1 1 d . . . . .
H4A H -0.0916 0.7905 0.3817 0.049 Uiso 1 1 calc R . . . .
C32 C 0.9011(2) 1.0524(2) 0.2202(2) 0.0392(5) Uani 1 1 d . . . . .
C15 C 0.6973(4) 1.2110(3) 0.3073(3) 0.0701(10) Uani 1 1 d . . . . .
H15A H 0.6276 1.2309 0.2728 0.105 Uiso 1 1 calc GR . . . .
H15B H 0.7697 1.2273 0.2745 0.105 Uiso 1 1 calc GR . . . .
H15C H 0.7321 1.2604 0.3909 0.105 Uiso 1 1 calc GR . . . .
C34 C 1.1360(3) 1.0968(3) 0.2152(2) 0.0430(6) Uani 1 1 d . . . . .
H34 H 1.1658 1.1267 0.2967 0.052 Uiso 1 1 calc R . . . .
H17A H 0.297(4) 0.865(4) 0.092(4) 0.082(12) Uiso 1 1 d . . . . .
H17B H 0.173(5) 0.810(4) -0.023(4) 0.111(16) Uiso 1 1 d . . . . .
H17C H 0.298(6) 0.813(5) -0.035(5) 0.15(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.3235(17) . ?
Cd1 O2 2.4166(17) . ?
Cd1 O4 2.3152(19) . ?
Cd1 O1 2.3165(17) . ?
Cd1 N2 2.3148(18) . ?
Cd1 N3 2.2541(18) . ?
Cd1 C1 2.699(2) . ?
Cd1 C2 2.656(2) . ?
O3 C2 1.248(3) . ?
O2 C1 1.245(3) . ?
O4 C2 1.256(3) . ?
O1 C1 1.250(3) . ?
O7 C20 1.214(3) . ?
N2 N1 1.353(3) . ?
N2 C11 1.335(3) . ?
O6 C37 1.208(3) . ?
N3 N4 1.355(3) . ?
N3 C12 1.330(3) . ?
O8 C0AA 1.211(3) . ?
N4 C14 1.343(3) . ?
N1 C9 1.338(3) . ?
O5 C32 1.208(3) . ?
N6 C20 1.403(3) . ?
N6 C10 1.436(2) . ?
N6 C0AA 1.412(3) . ?
N5 C13 1.432(3) . ?
N5 C37 1.402(3) . ?
N5 C32 1.416(3) . ?
C12 C13 1.388(3) . ?
C12 C16 1.489(4) . ?
C6 C1 1.501(3) . ?
C6 C8 1.388(3) 2_666 ?
C6 C7 1.386(3) . ?
C11 C17 1.483(4) . ?
C11 C10 1.401(3) . ?
C8 C6 1.388(3) 2_666 ?
C8 C7 1.388(3) . ?
C28 C28 1.415(4) 2_564 ?
C28 C1AA 1.414(3) . ?
C28 C19 1.404(3) . ?
C1AA C2AA 1.370(3) . ?
C1AA C0AA 1.485(3) . ?
C19 C20 1.485(3) . ?
C19 C3AA 1.369(3) . ?
C2 C5 1.502(3) . ?
C36 C45 1.414(3) . ?
C36 C37 1.485(3) . ?
C36 C35 1.369(3) . ?
C9 C10 1.382(3) . ?
C9 C18 1.482(3) . ?
C3 C5 1.384(4) . ?
C3 C4 1.389(3) 2_576 ?
C13 C14 1.375(3) . ?
C33 C45 1.407(3) . ?
C33 C32 1.479(3) . ?
C33 C34 1.376(3) . ?
C14 C15 1.481(4) . ?
C5 C4 1.385(4) . ?
C45 C45 1.417(4) 2_775 ?
C2AA C3AA 1.406(3) 2_564 ?
C3AA C2AA 1.406(3) 2_564 ?
C35 C34 1.401(3) 2_775 ?
C4 C3 1.389(3) 2_576 ?
C34 C35 1.401(3) 2_775 ?

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
O3 Cd1 O2 96.23(7) . . ?
O3 Cd1 C1 101.10(7) . . ?
O3 Cd1 C2 28.03(7) . . ?
O2 Cd1 C1 27.47(6) . . ?
O2 Cd1 C2 102.43(6) . . ?
O4 Cd1 O3 56.23(7) . . ?
O4 Cd1 O2 106.05(7) . . ?
O4 Cd1 O1 152.64(7) . . ?
O4 Cd1 C1 131.17(8) . . ?
O4 Cd1 C2 28.20(7) . . ?
O1 Cd1 O3 102.85(7) . . ?
O1 Cd1 O2 54.99(6) . . ?
O1 Cd1 C1 27.53(6) . . ?
O1 Cd1 C2 128.87(8) . . ?
N2 Cd1 O3 102.50(7) . . ?
N2 Cd1 O2 133.70(6) . . ?
N2 Cd1 O4 119.63(8) . . ?
N2 Cd1 O1 79.53(6) . . ?
N2 Cd1 C1 106.65(7) . . ?
N2 Cd1 C2 113.89(7) . . ?
N3 Cd1 O3 144.85(7) . . ?
N3 Cd1 O2 96.48(7) . . ?
N3 Cd1 O4 88.75(7) . . ?
N3 Cd1 O1 111.28(7) . . ?
N3 Cd1 N2 91.92(7) . . ?
N3 Cd1 C1 105.21(7) . . ?
N3 Cd1 C2 116.91(8) . . ?
C2 Cd1 C1 118.65(7) . . ?
C2 O3 Cd1 90.98(15) . . ?
C1 O2 Cd1 88.99(13) . . ?
C2 O4 Cd1 91.17(15) . . ?
C1 O1 Cd1 93.52(14) . . ?
N1 N2 Cd1 117.33(12) . . ?
C11 N2 Cd1 137.16(15) . . ?
C11 N2 N1 105.50(17) . . ?
N4 N3 Cd1 122.48(13) . . ?
C12 N3 Cd1 129.14(16) . . ?
C12 N3 N4 106.13(18) . . ?
C14 N4 N3 112.12(19) . . ?
C9 N1 N2 113.30(17) . . ?
C20 N6 C10 117.39(18) . . ?
C20 N6 C0AA 124.74(17) . . ?
C0AA N6 C10 117.87(18) . . ?
C37 N5 C13 118.06(19) . . ?
C37 N5 C32 125.11(18) . . ?
C32 N5 C13 116.82(19) . . ?
N3 C12 C13 109.0(2) . . ?
N3 C12 C16 122.3(2) . . ?
C13 C12 C16 128.7(2) . . ?
C8 C6 C1 120.0(2) 2_666 . ?
C7 C6 C1 120.2(2) . . ?
C7 C6 C8 119.8(2) . 2_666 ?
N2 C11 C17 121.0(2) . . ?
N2 C11 C10 109.13(19) . . ?
C10 C11 C17 129.8(2) . . ?
O2 C1 Cd1 63.55(12) . . ?
O2 C1 O1 122.5(2) . . ?
O2 C1 C6 119.9(2) . . ?
O1 C1 Cd1 58.95(12) . . ?
O1 C1 C6 117.6(2) . . ?
C6 C1 Cd1 176.47(16) . . ?
C7 C8 C6 120.3(2) . 2_666 ?
C1AA C28 C28 119.3(2) . 2_564 ?
C19 C28 C28 119.0(2) . 2_564 ?
C19 C28 C1AA 121.66(18) . . ?
C28 C1AA C0AA 119.69(19) . . ?
C2AA C1AA C28 120.31(19) . . ?
C2AA C1AA C0AA 120.0(2) . . ?
C28 C19 C20 119.92(19) . . ?
C3AA C19 C28 120.71(19) . . ?
C3AA C19 C20 119.4(2) . . ?
O3 C2 Cd1 61.00(12) . . ?
O3 C2 O4 121.6(2) . . ?
O3 C2 C5 119.5(2) . . ?
O4 C2 Cd1 60.62(13) . . ?
O4 C2 C5 118.8(2) . . ?
C5 C2 Cd1 179.42(19) . . ?
C45 C36 C37 119.7(2) . . ?
C35 C36 C45 120.3(2) . . ?
C35 C36 C37 120.0(2) . . ?
N1 C9 C10 104.85(19) . . ?
N1 C9 C18 121.7(2) . . ?
C10 C9 C18 133.4(2) . . ?
C5 C3 C4 120.2(2) . 2_576 ?
O7 C20 N6 120.91(19) . . ?
O7 C20 C19 122.0(2) . . ?
N6 C20 C19 117.05(19) . . ?
C12 C13 N5 126.0(2) . . ?
C14 C13 N5 126.3(2) . . ?
C14 C13 C12 107.7(2) . . ?
C45 C33 C32 119.6(2) . . ?
C34 C33 C45 120.8(2) . . ?
C34 C33 C32 119.7(2) . . ?
N4 C14 C13 105.1(2) . . ?
N4 C14 C15 123.8(2) . . ?
C13 C14 C15 131.1(2) . . ?
C6 C7 C8 119.9(2) . . ?
C11 C10 N6 125.9(2) . . ?
C9 C10 N6 126.9(2) . . ?
C9 C10 C11 107.19(18) . . ?
C3 C5 C2 120.2(2) . . ?
C3 C5 C4 119.5(2) . . ?
C4 C5 C2 120.3(2) . . ?
C36 C45 C45 118.9(3) . 2_775 ?
C33 C45 C36 121.9(2) . . ?
C33 C45 C45 119.2(3) . 2_775 ?
C1AA C2AA C3AA 120.2(2) . 2_564 ?
O8 C0AA N6 120.48(19) . . ?
O8 C0AA C1AA 122.7(2) . . ?
N6 C0AA C1AA 116.86(19) . . ?
O6 C37 N5 120.9(2) . . ?
O6 C37 C36 122.5(2) . . ?
N5 C37 C36 116.6(2) . . ?
C19 C3AA C2AA 120.4(2) . 2_564 ?
C36 C35 C34 121.0(2) . 2_775 ?
C5 C4 C3 120.3(2) . 2_576 ?
O5 C32 N5 120.5(2) . . ?
O5 C32 C33 122.8(2) . . ?
N5 C32 C33 116.6(2) . . ?
C33 C34 C35 119.7(2) . 2_775 ?

_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_FJU-68
_database_code_depnum_ccdc_archive 'CCDC 1851266'
_audit_update_record             
;
2018-06-24 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;
_audit_creation_date             2018-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H20 Cd N7 O8'
_chemical_formula_sum            'C32 H20 Cd N7 O8'
_chemical_formula_weight         742.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cd1'
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                   11.2419(4)
_cell_length_b                   12.4720(4)
_cell_length_c                   12.7658(4)
_cell_angle_alpha                112.810(3)
_cell_angle_beta                 98.524(3)
_cell_angle_gamma                107.333(3)
_cell_volume                     1502.58(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10324
_cell_measurement_temperature    292.14(10)
_cell_measurement_theta_max      73.9250
_cell_measurement_theta_min      4.1520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Reddish
_exptl_crystal_F_000             746
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16069
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.263
_diffrn_reflns_theta_min         1.812
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.14(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749   38.0000  120.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega -114.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749  -57.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega  -69.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749   57.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0749 -125.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0749  -99.0000   30.0000 81

#__ type_ start__ end____ width___ exp.time_
  6 omega   77.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   61.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000 -180.0000 65

#__ type_ start__ end____ width___ exp.time_
  8 omega   24.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -94.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
  9 omega   24.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -94.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 10 omega   33.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000  120.0000 65

#__ type_ start__ end____ width___ exp.time_
 11 omega   33.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615 -125.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
 12 omega   33.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000    0.0000 65

#__ type_ start__ end____ width___ exp.time_
 13 omega   24.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -94.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
 14 omega   30.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000 -150.0000 61

#__ type_ start__ end____ width___ exp.time_
 15 omega   30.00  139.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -77.0000  -60.0000 109

#__ type_ start__ end____ width___ exp.time_
 16 omega   30.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000  -90.0000 61

#__ type_ start__ end____ width___ exp.time_
 17 omega   18.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615    0.0000  -90.0000 160

#__ type_ start__ end____ width___ exp.time_
 18 omega -114.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749  -57.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
 19 omega -114.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749  -57.0000    0.0000 101

#__ type_ start__ end____ width___ exp.time_
 20 omega    8.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0749   77.0000  -60.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0022996000
_diffrn_orient_matrix_UB_12      0.0984820000
_diffrn_orient_matrix_UB_13      0.1202557000
_diffrn_orient_matrix_UB_21      -0.1151581000
_diffrn_orient_matrix_UB_22      -0.1013455000
_diffrn_orient_matrix_UB_23      0.0041326000
_diffrn_orient_matrix_UB_31      0.0968272000
_diffrn_orient_matrix_UB_32      -0.0347120000
_diffrn_orient_matrix_UB_33      0.0659716000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5636
_reflns_number_total             5966
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5966
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.092
_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)+(0.0400P)²+0.7360P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0753
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N6(0.5) H6A(0.5) H6B(0.5) N5(0.5) H5A(0.5) H5B(0.5)
3.a Rotating group:
 N6(H6A,H6B), N5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C16(H16), C20(H20), C32(H32), C28(H28)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.16473(2) 0.21420(2) 0.18918(2) 0.02819(6) Uani 1 1 d . . . . .
O2 O 0.0525(2) 0.23660(18) 0.03135(16) 0.0461(4) Uani 1 1 d . . . . .
O3 O 0.3518(2) 0.2243(2) 0.13232(19) 0.0503(5) Uani 1 1 d . . . . .
O4 O 0.2161(2) 0.0400(2) 0.1005(2) 0.0597(6) Uani 1 1 d . . . . .
N1 N 0.2576(2) 0.3398(2) 0.39214(18) 0.0394(5) Uani 1 1 d . . . . .
O6 O 0.5395(2) 0.3730(2) 0.65711(16) 0.0497(5) Uani 1 1 d . . . . .
O1 O 0.1454(2) 0.4021(2) 0.20589(17) 0.0551(5) Uani 1 1 d . . . . .
N3 N -0.0109(2) 0.0952(2) 0.2161(2) 0.0427(5) Uani 1 1 d . . . . .
N2 N 0.3053(2) 0.4666(2) 0.43207(18) 0.0372(5) Uani 1 1 d . . . . .
O7 O -0.0999(2) 0.1242(3) 0.5335(2) 0.0690(7) Uani 1 1 d . . . . .
O5 O 0.2472(2) 0.5487(2) 0.76198(17) 0.0529(5) Uani 1 1 d . . . . .
N7 N 0.3923(2) 0.4603(2) 0.70853(17) 0.0364(4) Uani 1 1 d . . . . .
O8 O -0.4176(3) -0.0990(3) 0.1763(2) 0.0876(9) Uani 1 1 d . . . . .
N4 N -0.0462(2) -0.0309(2) 0.1758(2) 0.0467(5) Uani 1 1 d . . . . .
C18 C 0.4790(2) 0.4935(2) 0.94193(19) 0.0312(5) Uani 1 1 d . . . . .
C12 C 0.2812(3) 0.3223(3) 0.4885(2) 0.0405(6) Uani 1 1 d . . . . .
N8 N -0.2580(2) 0.0185(3) 0.3542(2) 0.0506(6) Uani 1 1 d . . . . .
C22 C -0.0817(3) 0.1296(3) 0.2876(3) 0.0473(6) Uani 1 1 d . . . . .
C17 C 0.3791(2) 0.5330(2) 0.9134(2) 0.0334(5) Uani 1 1 d . . . . .
C3 C 0.0370(2) 0.4286(2) 0.0497(2) 0.0383(5) Uani 1 1 d . . . . .
C10 C 0.3608(3) 0.5309(3) 0.5503(2) 0.0371(5) Uani 1 1 d . . . . .
C1 C 0.0120(3) 0.6198(3) 0.0727(2) 0.0432(6) Uani 1 1 d . . . . .
H1 H 0.0209 0.7014 0.1217 0.052 Uiso 1 1 calc R . . . .
C4 C 0.0804(3) 0.3504(3) 0.0981(2) 0.0380(5) Uani 1 1 d . . . . .
C29 C -0.3187(3) 0.0586(3) 0.5389(3) 0.0448(6) Uani 1 1 d . . . . .
C5 C 0.3214(3) 0.1079(3) 0.0958(2) 0.0415(6) Uani 1 1 d . . . . .
C8 C 0.6284(3) 0.0816(3) 0.0202(2) 0.0427(6) Uani 1 1 d . . . . .
C7 C 0.5383(3) 0.1275(3) 0.0649(2) 0.0435(6) Uani 1 1 d . . . . .
H7 H 0.5641 0.2142 0.1092 0.052 Uiso 1 1 calc R . . . .
C24 C -0.1400(3) -0.0772(3) 0.2194(3) 0.0529(7) Uani 1 1 d . . . . .
C6 C 0.4124(3) 0.0495(3) 0.0462(2) 0.0398(5) Uani 1 1 d . . . . .
C19 C 0.5376(2) 0.4393(2) 0.8568(2) 0.0338(5) Uani 1 1 d . . . . .
C14 C 0.3327(2) 0.5168(2) 0.7917(2) 0.0367(5) Uani 1 1 d . . . . .
C16 C 0.3226(3) 0.5842(3) 0.9980(2) 0.0414(6) Uani 1 1 d . . . . .
H16 H 0.2562 0.6096 0.9787 0.050 Uiso 1 1 calc R . . . .
C11 C 0.3467(3) 0.4400(3) 0.5888(2) 0.0369(5) Uani 1 1 d . . . . .
C2 C 0.0484(3) 0.5501(3) 0.1248(2) 0.0435(6) Uani 1 1 d . . . . .
C30 C -0.4515(3) 0.0045(3) 0.4705(2) 0.0410(6) Uani 1 1 d . . . . .
C15 C 0.4937(2) 0.4213(2) 0.7340(2) 0.0365(5) Uani 1 1 d . . . . .
C20 C 0.6354(3) 0.4018(3) 0.8862(2) 0.0411(6) Uani 1 1 d . . . . .
H20 H 0.6740 0.3669 0.8293 0.049 Uiso 1 1 calc R . . . .
C23 C -0.1622(3) 0.0234(3) 0.2921(3) 0.0483(6) Uani 1 1 d . . . . .
C25 C -0.2004(5) -0.2141(4) 0.1864(5) 0.0941(16) Uani 1 1 d . . . . .
H25A H -0.1757 -0.2617 0.1202 0.141 Uiso 1 1 calc GR . . . .
H25B H -0.2937 -0.2416 0.1647 0.141 Uiso 1 1 calc GR . . . .
H25C H -0.1706 -0.2274 0.2531 0.141 Uiso 1 1 calc GR . . . .
C26 C -0.2153(3) 0.0711(3) 0.4782(3) 0.0487(7) Uani 1 1 d . . . . .
C31 C -0.4899(3) -0.0420(3) 0.3465(3) 0.0475(6) Uani 1 1 d . . . . .
C9 C 0.4184(3) 0.6706(3) 0.6132(3) 0.0506(7) Uani 1 1 d . . . . .
H9A H 0.4495 0.7024 0.5608 0.076 Uiso 1 1 calc GR . . . .
H9B H 0.4898 0.6990 0.6820 0.076 Uiso 1 1 calc GR . . . .
H9C H 0.3532 0.7010 0.6378 0.076 Uiso 1 1 calc GR . . . .
C13 C 0.2399(4) 0.1936(3) 0.4797(3) 0.0667(10) Uani 1 1 d . . . . .
H13A H 0.1731 0.1813 0.5178 0.100 Uiso 1 1 calc GR . . . .
H13B H 0.3136 0.1843 0.5183 0.100 Uiso 1 1 calc GR . . . .
H13C H 0.2064 0.1319 0.3974 0.100 Uiso 1 1 calc GR . . . .
C32 C -0.6192(3) -0.0908(3) 0.2822(3) 0.0547(7) Uani 1 1 d . . . . .
H32 H -0.6431 -0.1185 0.2004 0.066 Uiso 1 1 calc R . . . .
C21 C -0.0718(4) 0.2623(3) 0.3480(4) 0.0739(11) Uani 1 1 d . . . . .
H21A H -0.0078 0.3061 0.4250 0.111 Uiso 1 1 calc GR . . . .
H21B H -0.1551 0.2622 0.3572 0.111 Uiso 1 1 calc GR . . . .
H21C H -0.0462 0.3040 0.3008 0.111 Uiso 1 1 calc GR . . . .
C28 C -0.2850(3) 0.0984(3) 0.6584(3) 0.0524(7) Uani 1 1 d . . . . .
H28 H -0.1974 0.1310 0.7016 0.063 Uiso 1 1 calc R . . . .
C27 C -0.3900(3) -0.0438(3) 0.2829(3) 0.0555(8) Uani 1 1 d . . . . .
N6 N 0.0907(6) 0.6068(5) 0.2509(4) 0.0566(13) Uani 0.5 1 d . . P . .
H6A H 0.0520 0.6568 0.2794 0.068 Uiso 0.5 1 d GR . P . .
H6B H 0.0716 0.5487 0.2736 0.068 Uiso 0.5 1 d GR . P . .
N5 N 0.7482(5) 0.1691(5) 0.0419(5) 0.0533(12) Uani 0.5 1 d . . P . .
H5A H 0.8019 0.1322 0.0278 0.064 Uiso 0.5 1 d GR . P . .
H5B H 0.7419 0.2037 -0.0042 0.064 Uiso 0.5 1 d GR . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.3711(17) . ?
Cd1 O3 2.308(2) . ?
Cd1 O4 2.317(2) . ?
Cd1 N1 2.310(2) . ?
Cd1 O1 2.349(2) . ?
Cd1 N3 2.252(2) . ?
Cd1 C4 2.701(2) . ?
Cd1 C5 2.660(3) . ?
O2 C4 1.247(3) . ?
O3 C5 1.255(3) . ?
O4 C5 1.259(3) . ?
N1 N2 1.356(3) . ?
N1 C12 1.333(3) . ?
O6 C15 1.211(3) . ?
O1 C4 1.255(3) . ?
N3 N4 1.355(3) . ?
N3 C22 1.329(3) . ?
N2 C10 1.340(3) . ?
O7 C26 1.214(4) . ?
O5 C14 1.209(3) . ?
N7 C14 1.409(3) . ?
N7 C11 1.433(3) . ?
N7 C15 1.410(3) . ?
O8 C27 1.201(4) . ?
N4 C24 1.347(4) . ?
C18 C18 1.416(4) 2_667 ?
C18 C17 1.409(3) . ?
C18 C19 1.407(3) . ?
C12 C11 1.399(4) . ?
C12 C13 1.485(4) . ?
N8 C23 1.429(3) . ?
N8 C26 1.397(4) . ?
N8 C27 1.413(4) . ?
C22 C23 1.392(4) . ?
C22 C21 1.490(5) . ?
C17 C14 1.477(3) . ?
C17 C16 1.374(4) . ?
C3 C1 1.388(4) 2_565 ?
C3 C4 1.495(3) . ?
C3 C2 1.397(4) . ?
C10 C11 1.377(3) . ?
C10 C9 1.480(4) . ?
C1 C3 1.388(4) 2_565 ?
C1 C2 1.394(4) . ?
C29 C30 1.416(4) . ?
C29 C26 1.492(4) . ?
C29 C28 1.360(4) . ?
C5 C6 1.501(4) . ?
C8 C7 1.394(4) . ?
C8 C6 1.402(4) 2_655 ?
C8 N5 1.365(6) . ?
C7 C6 1.380(4) . ?
C24 C23 1.361(4) . ?
C24 C25 1.491(5) . ?
C6 C8 1.402(4) 2_655 ?
C19 C15 1.477(3) . ?
C19 C20 1.374(4) . ?
C16 C20 1.408(3) 2_667 ?
C2 N6 1.417(5) . ?
C30 C30 1.416(5) 2_456 ?
C30 C31 1.401(4) . ?
C20 C16 1.408(3) 2_667 ?
C31 C32 1.374(4) . ?
C31 C27 1.481(4) . ?
C32 C28 1.407(4) 2_456 ?
C28 C32 1.407(4) 2_456 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 C4 27.49(7) . . ?
O2 Cd1 C5 103.19(7) . . ?
O3 Cd1 O2 96.43(7) . . ?
O3 Cd1 O4 56.39(7) . . ?
O3 Cd1 N1 99.60(8) . . ?
O3 Cd1 O1 102.98(8) . . ?
O3 Cd1 C4 100.81(8) . . ?
O3 Cd1 C5 28.15(8) . . ?
O4 Cd1 O2 106.21(8) . . ?
O4 Cd1 O1 153.01(8) . . ?
O4 Cd1 C4 131.17(8) . . ?
O4 Cd1 C5 28.25(8) . . ?
N1 Cd1 O2 134.79(7) . . ?
N1 Cd1 O4 117.90(8) . . ?
N1 Cd1 O1 80.05(7) . . ?
N1 Cd1 C4 107.56(8) . . ?
N1 Cd1 C5 110.73(8) . . ?
O1 Cd1 O2 55.16(6) . . ?
O1 Cd1 C4 27.67(7) . . ?
O1 Cd1 C5 129.38(9) . . ?
N3 Cd1 O2 97.86(8) . . ?
N3 Cd1 O3 146.58(8) . . ?
N3 Cd1 O4 90.56(8) . . ?
N3 Cd1 N1 91.40(8) . . ?
N3 Cd1 O1 109.99(9) . . ?
N3 Cd1 C4 105.77(8) . . ?
N3 Cd1 C5 118.64(9) . . ?
C5 Cd1 C4 118.97(8) . . ?
C4 O2 Cd1 91.15(15) . . ?
C5 O3 Cd1 91.67(17) . . ?
C5 O4 Cd1 91.19(17) . . ?
N2 N1 Cd1 117.24(14) . . ?
C12 N1 Cd1 136.83(18) . . ?
C12 N1 N2 105.9(2) . . ?
C4 O1 Cd1 91.99(16) . . ?
N4 N3 Cd1 122.14(17) . . ?
C22 N3 Cd1 130.0(2) . . ?
C22 N3 N4 106.6(2) . . ?
C10 N2 N1 112.60(19) . . ?
C14 N7 C11 118.1(2) . . ?
C14 N7 C15 124.81(19) . . ?
C15 N7 C11 117.1(2) . . ?
C24 N4 N3 111.0(2) . . ?
C17 C18 C18 119.8(3) . 2_667 ?
C19 C18 C18 118.8(3) . 2_667 ?
C19 C18 C17 121.4(2) . . ?
N1 C12 C11 108.9(2) . . ?
N1 C12 C13 121.4(2) . . ?
C11 C12 C13 129.7(2) . . ?
C26 N8 C23 118.4(2) . . ?
C26 N8 C27 125.3(2) . . ?
C27 N8 C23 116.3(2) . . ?
N3 C22 C23 108.8(3) . . ?
N3 C22 C21 122.5(3) . . ?
C23 C22 C21 128.7(3) . . ?
C18 C17 C14 120.1(2) . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 C14 119.8(2) . . ?
C1 C3 C4 118.9(2) 2_565 . ?
C1 C3 C2 119.7(2) 2_565 . ?
C2 C3 C4 121.4(2) . . ?
N2 C10 C11 105.2(2) . . ?
N2 C10 C9 121.8(2) . . ?
C11 C10 C9 133.0(2) . . ?
C3 C1 C2 122.2(3) 2_565 . ?
O2 C4 Cd1 61.35(13) . . ?
O2 C4 O1 121.7(2) . . ?
O2 C4 C3 119.8(2) . . ?
O1 C4 Cd1 60.34(13) . . ?
O1 C4 C3 118.5(2) . . ?
C3 C4 Cd1 178.50(19) . . ?
C30 C29 C26 119.2(2) . . ?
C28 C29 C30 120.7(3) . . ?
C28 C29 C26 120.1(3) . . ?
O3 C5 Cd1 60.18(14) . . ?
O3 C5 O4 120.7(3) . . ?
O3 C5 C6 119.3(3) . . ?
O4 C5 Cd1 60.57(14) . . ?
O4 C5 C6 119.9(3) . . ?
C6 C5 Cd1 178.49(18) . . ?
C7 C8 C6 117.7(3) . 2_655 ?
N5 C8 C7 116.8(3) . . ?
N5 C8 C6 125.4(3) . 2_655 ?
C6 C7 C8 122.7(3) . . ?
N4 C24 C23 106.1(3) . . ?
N4 C24 C25 122.5(3) . . ?
C23 C24 C25 131.4(3) . . ?
C8 C6 C5 121.6(2) 2_655 . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 C8 119.5(3) . 2_655 ?
C18 C19 C15 120.2(2) . . ?
C20 C19 C18 120.7(2) . . ?
C20 C19 C15 119.2(2) . . ?
O5 C14 N7 120.1(2) . . ?
O5 C14 C17 123.1(2) . . ?
N7 C14 C17 116.8(2) . . ?
C17 C16 C20 120.3(2) . 2_667 ?
C12 C11 N7 125.6(2) . . ?
C10 C11 N7 127.0(2) . . ?
C10 C11 C12 107.4(2) . . ?
C3 C2 N6 124.7(3) . . ?
C1 C2 C3 118.1(2) . . ?
C1 C2 N6 117.2(3) . . ?
C30 C30 C29 118.7(3) 2_456 . ?
C31 C30 C29 122.2(2) . . ?
C31 C30 C30 119.2(3) . 2_456 ?
O6 C15 N7 120.7(2) . . ?
O6 C15 C19 122.5(2) . . ?
N7 C15 C19 116.7(2) . . ?
C19 C20 C16 120.3(2) . 2_667 ?
C22 C23 N8 126.5(3) . . ?
C24 C23 N8 125.9(3) . . ?
C24 C23 C22 107.4(2) . . ?
O7 C26 N8 121.5(3) . . ?
O7 C26 C29 121.9(3) . . ?
N8 C26 C29 116.6(2) . . ?
C30 C31 C27 119.5(3) . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 C27 119.3(3) . . ?
C31 C32 C28 119.3(3) . 2_456 ?
C29 C28 C32 120.9(3) . 2_456 ?
O8 C27 N8 120.6(3) . . ?
O8 C27 C31 122.7(3) . . ?
N8 C27 C31 116.7(3) . . ?

_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_FJU-69
_database_code_depnum_ccdc_archive 'CCDC 1851267'
_audit_update_record             
;
2018-06-24 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;
_audit_creation_date             2018-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H24 Cd N6 O8, H2 O'
_chemical_formula_sum            'C36 H26 Cd N6 O9'
_chemical_formula_weight         799.03
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cd1'
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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   8.9688(2)
_cell_length_b                   13.3571(3)
_cell_length_c                   13.4352(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.071(2)
_cell_angle_gamma                90
_cell_volume                     1573.91(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5262
_cell_measurement_temperature    296.61(10)
_cell_measurement_theta_max      73.6660
_cell_measurement_theta_min      4.6890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       pale
_exptl_crystal_F_000             808
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9067
_diffrn_reflns_point_group_measured_fraction_full 0.695
_diffrn_reflns_point_group_measured_fraction_max 0.667
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.107
_diffrn_reflns_theta_min         3.309
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.61(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749   38.0000    0.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749   38.0000  150.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega  -74.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749   77.0000 -120.0000 109

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0749 -125.0000   30.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega   94.00  178.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  125.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   24.00  109.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -94.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00  121.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      106.3615 -125.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega   30.00   91.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000   60.0000 61

#__ type_ start__ end____ width___ exp.time_
  9 omega   30.00   91.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000 -120.0000 61

#__ type_ start__ end____ width___ exp.time_
 10 omega   77.00  178.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   61.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
 11 omega   30.00   91.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000    0.0000 61

#__ type_ start__ end____ width___ exp.time_
 12 omega -114.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749  -57.0000 -150.0000 101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0331218000
_diffrn_orient_matrix_UB_12      -0.0891148000
_diffrn_orient_matrix_UB_13      -0.0648753000
_diffrn_orient_matrix_UB_21      -0.1030661000
_diffrn_orient_matrix_UB_22      -0.0672850000
_diffrn_orient_matrix_UB_23      0.0500604000
_diffrn_orient_matrix_UB_31      -0.1382938000
_diffrn_orient_matrix_UB_32      0.0288001000
_diffrn_orient_matrix_UB_33      -0.0839026000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.366
_reflns_Friedel_fraction_full    0.389
_reflns_Friedel_fraction_max     0.358
_reflns_number_gt                3943
_reflns_number_total             4255
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         4255
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.060
_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)+(0.0360P)²+0.5446P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0677
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C5(H5), C12(H12), C8(H8), C26(H26), C10(H10), C4(H4A),
 C22(H22), C27(H27), C31(H31), C9(H9)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C36(H36A,H36B,H36C), C19(H19A,H19B,
 H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.66760(15) 1.12972(2) 0.37424(11) 0.02710(9) Uani 1 1 d . . . . .
O9 O 0.1656(17) 0.11324(19) 0.3731(12) 0.0395(7) Uani 1 1 d . . . . .
H9A H 0.0925 0.1473 0.3388 0.059 Uiso 1 1 d G . . . .
H9B H 0.2356 0.1525 0.4027 0.059 Uiso 1 1 d G . . . .
O8 O 0.3203(11) 0.2067(5) 0.2017(6) 0.042(2) Uani 1 1 d . . . . .
O2 O 0.6543(10) 1.2614(6) 0.2637(8) 0.050(3) Uani 1 1 d . . . . .
O3 O 0.6787(10) 1.2598(6) 0.4873(8) 0.052(3) Uani 1 1 d . . . . .
O5 O 0.5153(10) 0.7929(5) 0.0468(6) 0.0357(18) Uani 1 1 d . . . . .
C30 C 0.3696(14) 0.3776(6) 0.1784(8) 0.028(2) Uani 1 1 d . . . . .
O4 O 0.4625(11) 1.1823(6) 0.4578(7) 0.043(2) Uani 1 1 d . . . . .
O1 O 0.8748(10) 1.1820(6) 0.2898(7) 0.043(2) Uani 1 1 d . . . . .
C17 C 0.4453(13) 0.8578(7) 0.2231(9) 0.025(2) Uani 1 1 d . . . . .
C34 C 0.3952(15) 0.1407(7) 0.0252(9) 0.030(2) Uani 1 1 d . . . . .
N5 N 0.4421(12) 0.7549(6) 0.1957(7) 0.0288(19) Uani 1 1 d . . . . .
C25 C 0.4602(14) 0.6217(7) 0.0720(8) 0.027(2) Uani 1 1 d . . . . .
N6 N 0.3949(11) 0.2452(5) 0.0547(7) 0.029(2) Uani 1 1 d . . . . .
N2 N 0.9614(10) 1.0018(6) 0.4756(7) 0.029(2) Uani 1 1 d . . . . .
H2 H 1.0164 1.0494 0.4593 0.035 Uiso 1 1 calc R . . . .
N4 N 0.3706(11) 1.0009(6) 0.2724(8) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.3148 1.0473 0.2899 0.038 Uiso 1 1 calc R . . . .
N3 N 0.5246(11) 1.0115(6) 0.2755(7) 0.0285(19) Uani 1 1 d . . . . .
N1 N 0.8136(11) 1.0105(6) 0.4726(7) 0.031(2) Uani 1 1 d . . . . .
O7 O 0.4489(14) 0.2861(6) -0.0998(7) 0.057(3) Uani 1 1 d . . . . .
C5 C 1.0043(15) 1.3856(7) 0.0784(10) 0.038(3) Uani 1 1 d . . . . .
H5 H 1.0629 1.3681 0.0315 0.045 Uiso 1 1 calc R . . . .
C3 C 0.8525(13) 1.3357(7) 0.1989(9) 0.030(2) Uani 1 1 d . . . . .
C23 C 0.3925(15) 0.5786(7) 0.2303(9) 0.032(3) Uani 1 1 d . . . . .
C12 C 1.0251(14) 1.5668(8) 0.0401(9) 0.030(2) Uani 1 1 d . . . . .
H12 H 1.0934 1.5522 -0.0012 0.036 Uiso 1 1 calc R . . . .
C24 C 0.4214(14) 0.5517(7) 0.1389(8) 0.027(2) Uani 1 1 d . . . . .
C28 C 0.4416(14) 0.4204(7) 0.0121(8) 0.028(2) Uani 1 1 d . . . . .
C7 C 0.8684(12) 1.5133(7) 0.1577(8) 0.028(2) Uani 1 1 d . . . . .
C20 C 0.4733(14) 0.7306(7) 0.0991(9) 0.031(3) Uani 1 1 d . . . . .
C33 C 0.4278(15) 0.3138(7) -0.0164(8) 0.033(3) Uani 1 1 d . . . . .
C8 C 0.8087(14) 1.4328(7) 0.2085(9) 0.030(2) Uani 1 1 d . . . . .
H8 H 0.7387 1.4469 0.2489 0.036 Uiso 1 1 calc R . . . .
C6 C 0.9678(13) 1.4894(6) 0.0913(8) 0.025(2) Uani 1 1 d . . . . .
C29 C 0.4117(13) 0.4493(7) 0.1105(8) 0.025(2) Uani 1 1 d . . . . .
C14 C 1.1798(16) 0.8838(9) 0.5198(11) 0.047(3) Uani 1 1 d . . . . .
H14A H 1.2335 0.9034 0.5865 0.070 Uiso 1 1 calc GR . . . .
H14B H 1.2233 0.9173 0.4694 0.070 Uiso 1 1 calc GR . . . .
H14C H 1.1881 0.8127 0.5122 0.070 Uiso 1 1 calc GR . . . .
C26 C 0.4940(14) 0.5930(7) -0.0208(9) 0.032(2) Uani 1 1 d . . . . .
H26 H 0.5233 0.6398 -0.0642 0.038 Uiso 1 1 calc R . . . .
C1 C 0.7902(15) 1.2531(7) 0.2538(9) 0.032(3) Uani 1 1 d . . . . .
C32 C 0.3590(13) 0.2709(7) 0.1474(8) 0.027(2) Uani 1 1 d . . . . .
C2 C 0.5440(14) 1.2554(8) 0.4936(9) 0.032(2) Uani 1 1 d . . . . .
C18 C 0.3174(14) 0.9103(7) 0.2391(9) 0.030(2) Uani 1 1 d . . . . .
C15 C 0.7289(14) 0.9064(8) 0.2375(10) 0.040(3) Uani 1 1 d . . . . .
H15A H 0.7770 0.8614 0.2903 0.060 Uiso 1 1 calc GR . . . .
H15B H 0.7828 0.9690 0.2445 0.060 Uiso 1 1 calc GR . . . .
H15C H 0.7306 0.8777 0.1723 0.060 Uiso 1 1 calc GR . . . .
C21 C 0.4031(16) 0.6855(7) 0.2661(9) 0.038(3) Uani 1 1 d . . . . .
C36 C 0.1044(14) 0.0968(9) 0.0100(10) 0.041(3) Uani 1 1 d . . . . .
H36A H 0.0944 0.0888 0.0793 0.061 Uiso 1 1 calc GR . . . .
H36B H 0.0396 0.0495 -0.0324 0.061 Uiso 1 1 calc GR . . . .
H36C H 0.0752 0.1636 -0.0125 0.061 Uiso 1 1 calc GR . . . .
C35 C 0.2689(12) 0.0787(6) 0.0027(8) 0.0248(19) Uani 1 1 d . . . . .
C10 C 0.8827(14) 1.6871(8) 0.1152(9) 0.039(3) Uani 1 1 d . . . . .
H10 H 0.8545 1.7532 0.1227 0.047 Uiso 1 1 calc R . . . .
C4 C 0.9538(13) 1.3134(7) 0.1340(9) 0.032(2) Uani 1 1 d . . . . .
H4A H 0.9864 1.2478 0.1295 0.039 Uiso 1 1 calc R . . . .
C22 C 0.3512(13) 0.5071(7) 0.2992(8) 0.032(2) Uani 1 1 d . . . . .
H22 H 0.3306 0.5265 0.3614 0.038 Uiso 1 1 calc R . . . .
C27 C 0.4820(15) 0.4898(7) -0.0463(8) 0.041(3) Uani 1 1 d . . . . .
H27 H 0.5041 0.4701 -0.1080 0.049 Uiso 1 1 calc R . . . .
O6 O 0.3858(14) 0.7122(6) 0.3465(7) 0.060(3) Uani 1 1 d . . . . .
C11 C 0.9816(13) 1.6638(7) 0.0502(9) 0.029(2) Uani 1 1 d . . . . .
C16 C 0.5720(14) 0.9233(7) 0.2459(9) 0.032(2) Uani 1 1 d . . . . .
C13 C 1.0163(14) 0.9120(7) 0.5065(9) 0.032(2) Uani 1 1 d . . . . .
C31 C 0.3433(15) 0.4074(8) 0.2688(9) 0.037(3) Uani 1 1 d . . . . .
H31 H 0.3188 0.3593 0.3129 0.045 Uiso 1 1 calc R . . . .
C9 C 0.8277(14) 1.6123(8) 0.1677(9) 0.033(2) Uani 1 1 d . . . . .
H9 H 0.7621 1.6283 0.2106 0.039 Uiso 1 1 calc R . . . .
C19 C 0.1547(16) 0.8841(9) 0.2289(11) 0.047(3) Uani 1 1 d . . . . .
H19A H 0.1175 0.8533 0.1639 0.070 Uiso 1 1 calc GR . . . .
H19B H 0.0970 0.9437 0.2343 0.070 Uiso 1 1 calc GR . . . .
H19C H 0.1439 0.8383 0.2820 0.070 Uiso 1 1 calc GR . . . .


_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 O2 2.289(9) . ?
Cd1 O3 2.296(8) . ?
Cd1 O4 2.450(8) . ?
Cd1 O1 2.472(9) . ?
Cd1 N3 2.278(9) . ?
Cd1 N1 2.296(9) . ?
Cd1 C1 2.700(11) . ?
Cd1 C2 2.713(11) . ?
O9 H9A 0.8501 . ?
O9 H9B 0.8500 . ?
O8 C32 1.222(13) . ?
O2 C1 1.259(15) . ?
O3 C2 1.230(15) . ?
O5 C20 1.200(13) . ?
C30 C29 1.427(14) . ?
C30 C32 1.482(12) . ?
C30 C31 1.346(16) . ?
O4 C2 1.254(14) . ?
O1 C1 1.248(14) . ?
C17 N5 1.421(12) . ?
C17 C18 1.398(16) . ?
C17 C16 1.416(14) . ?
C34 N6 1.451(11) . ?
C34 C35 1.384(15) . ?
C34 C13 1.361(17) 2_464 ?
N5 C20 1.421(15) . ?
N5 C21 1.419(14) . ?
C25 C24 1.391(15) . ?
C25 C20 1.499(12) . ?
C25 C26 1.397(15) . ?
N6 C33 1.399(13) . ?
N6 C32 1.393(14) . ?
N2 H2 0.8600 . ?
N2 N1 1.323(13) . ?
N2 C13 1.330(13) . ?
N4 H4 0.8600 . ?
N4 N3 1.380(12) . ?
N4 C18 1.342(12) . ?
N3 C16 1.340(13) . ?
N1 C35 1.346(12) 2_565 ?
O7 C33 1.233(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.444(12) . ?
C5 C4 1.355(16) . ?
C3 C8 1.370(14) . ?
C3 C1 1.498(14) . ?
C3 C4 1.416(16) . ?
C23 C24 1.355(16) . ?
C23 C21 1.503(13) . ?
C23 C22 1.432(14) . ?
C12 H12 0.9300 . ?
C12 C6 1.397(13) . ?
C12 C11 1.368(14) . ?
C24 C29 1.418(5) . ?
C28 C33 1.473(13) . ?
C28 C29 1.456(14) . ?
C28 C27 1.313(15) . ?
C7 C8 1.436(14) . ?
C7 C6 1.423(5) . ?
C7 C9 1.386(14) . ?
C8 H8 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C13 1.488(18) . ?
C26 H26 0.9300 . ?
C26 C27 1.419(13) . ?
C2 C11 1.494(14) 2_485 ?
C18 C19 1.480(17) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C16 1.453(16) . ?
C21 O6 1.178(14) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 C35 1.518(15) . ?
C35 N1 1.346(12) 2_464 ?
C10 H10 0.9300 . ?
C10 C11 1.404(17) . ?
C10 C9 1.373(15) . ?
C4 H4A 0.9300 . ?
C22 H22 0.9300 . ?
C22 C31 1.391(14) . ?
C27 H27 0.9300 . ?
C11 C2 1.494(14) 2_584 ?
C13 C34 1.361(17) 2_565 ?
C31 H31 0.9300 . ?
C9 H9 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O3 80.61(15) . . ?
O2 Cd1 O4 97.7(3) . . ?
O2 Cd1 O1 55.1(3) . . ?
O2 Cd1 N1 148.5(3) . . ?
O2 Cd1 C1 27.7(3) . . ?
O2 Cd1 C2 86.3(3) . . ?
O3 Cd1 O4 54.0(3) . . ?
O3 Cd1 O1 99.0(3) . . ?
O3 Cd1 N1 101.7(3) . . ?
O3 Cd1 C1 88.2(3) . . ?
O3 Cd1 C2 26.8(3) . . ?
O4 Cd1 O1 146.93(9) . . ?
O4 Cd1 C1 122.6(3) . . ?
O4 Cd1 C2 27.5(3) . . ?
O1 Cd1 C1 27.5(3) . . ?
O1 Cd1 C2 122.4(3) . . ?
N3 Cd1 O2 102.0(4) . . ?
N3 Cd1 O3 148.3(3) . . ?
N3 Cd1 O4 94.6(3) . . ?
N3 Cd1 O1 108.3(3) . . ?
N3 Cd1 N1 92.18(11) . . ?
N3 Cd1 C1 108.9(3) . . ?
N3 Cd1 C2 121.6(4) . . ?
N1 Cd1 O4 109.1(3) . . ?
N1 Cd1 O1 93.9(3) . . ?
N1 Cd1 C1 120.9(4) . . ?
N1 Cd1 C2 110.1(3) . . ?
C1 Cd1 C2 104.17(12) . . ?
H9A O9 H9B 109.4 . . ?
C1 O2 Cd1 94.6(7) . . ?
C2 O3 Cd1 95.9(7) . . ?
C29 C30 C32 118.4(10) . . ?
C31 C30 C29 119.9(8) . . ?
C31 C30 C32 121.7(9) . . ?
C2 O4 Cd1 88.0(7) . . ?
C1 O1 Cd1 86.5(8) . . ?
C18 C17 N5 123.5(10) . . ?
C18 C17 C16 107.7(9) . . ?
C16 C17 N5 128.7(10) . . ?
C35 C34 N6 126.0(11) . . ?
C13 C34 N6 126.5(11) 2_464 . ?
C13 C34 C35 107.3(9) 2_464 . ?
C20 N5 C17 117.4(8) . . ?
C21 N5 C17 117.0(9) . . ?
C21 N5 C20 125.6(8) . . ?
C24 C25 C20 120.9(10) . . ?
C24 C25 C26 121.5(9) . . ?
C26 C25 C20 117.6(10) . . ?
C33 N6 C34 115.5(9) . . ?
C32 N6 C34 119.7(9) . . ?
C32 N6 C33 124.7(8) . . ?
N1 N2 H2 123.5 . . ?
N1 N2 C13 113.1(9) . . ?
C13 N2 H2 123.5 . . ?
N3 N4 H4 123.6 . . ?
C18 N4 H4 123.6 . . ?
C18 N4 N3 112.7(9) . . ?
N4 N3 Cd1 121.8(6) . . ?
C16 N3 Cd1 127.4(8) . . ?
C16 N3 N4 106.2(8) . . ?
N2 N1 Cd1 121.7(6) . . ?
N2 N1 C35 105.8(8) . 2_565 ?
C35 N1 Cd1 128.1(8) 2_565 . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(11) . . ?
C8 C3 C1 120.5(10) . . ?
C8 C3 C4 119.4(10) . . ?
C4 C3 C1 120.1(10) . . ?
C24 C23 C21 122.1(10) . . ?
C24 C23 C22 122.2(9) . . ?
C22 C23 C21 115.7(10) . . ?
C6 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C6 120.7(11) . . ?
C25 C24 C29 119.0(7) . . ?
C23 C24 C25 121.9(9) . . ?
C23 C24 C29 119.2(6) . . ?
C29 C28 C33 118.0(9) . . ?
C27 C28 C33 123.1(9) . . ?
C27 C28 C29 118.8(9) . . ?
C6 C7 C8 118.4(7) . . ?
C9 C7 C8 122.4(10) . . ?
C9 C7 C6 119.1(7) . . ?
O5 C20 N5 121.5(9) . . ?
O5 C20 C25 123.3(11) . . ?
N5 C20 C25 115.0(9) . . ?
N6 C33 C28 118.4(8) . . ?
O7 C33 N6 121.2(9) . . ?
O7 C33 C28 120.4(10) . . ?
C3 C8 C7 121.4(11) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C12 C6 C5 122.4(10) . . ?
C12 C6 C7 119.1(7) . . ?
C7 C6 C5 118.5(7) . . ?
C30 C29 C28 121.8(9) . . ?
C24 C29 C30 119.0(6) . . ?
C24 C29 C28 119.2(6) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
C25 C26 H26 121.2 . . ?
C25 C26 C27 117.5(9) . . ?
C27 C26 H26 121.2 . . ?
O2 C1 Cd1 57.7(6) . . ?
O2 C1 C3 117.2(10) . . ?
O1 C1 Cd1 66.0(6) . . ?
O1 C1 O2 123.3(11) . . ?
O1 C1 C3 119.5(12) . . ?
C3 C1 Cd1 170.1(8) . . ?
O8 C32 C30 121.1(10) . . ?
O8 C32 N6 120.5(9) . . ?
N6 C32 C30 118.4(9) . . ?
O3 C2 Cd1 57.3(6) . . ?
O3 C2 O4 120.8(10) . . ?
O3 C2 C11 118.6(11) . 2_485 ?
O4 C2 Cd1 64.5(6) . . ?
O4 C2 C11 120.5(12) . 2_485 ?
C11 C2 Cd1 171.9(8) 2_485 . ?
C17 C18 C19 133.8(10) . . ?
N4 C18 C17 104.9(10) . . ?
N4 C18 C19 121.3(11) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
N5 C21 C23 114.5(9) . . ?
O6 C21 N5 120.7(9) . . ?
O6 C21 C23 124.7(10) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
C34 C35 C36 130.7(9) . . ?
N1 C35 C34 108.3(9) 2_464 . ?
N1 C35 C36 121.0(10) 2_464 . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(10) . . ?
C5 C4 C3 121.5(10) . . ?
C5 C4 H4A 119.3 . . ?
C3 C4 H4A 119.3 . . ?
C23 C22 H22 121.5 . . ?
C31 C22 C23 117.0(10) . . ?
C31 C22 H22 121.5 . . ?
C28 C27 C26 123.9(10) . . ?
C28 C27 H27 118.1 . . ?
C26 C27 H27 118.1 . . ?
C12 C11 C2 119.3(10) . 2_584 ?
C12 C11 C10 120.1(10) . . ?
C10 C11 C2 120.6(10) . 2_584 ?
C17 C16 C15 129.3(9) . . ?
N3 C16 C17 108.5(10) . . ?
N3 C16 C15 122.1(10) . . ?
C34 C13 C14 130.7(10) 2_565 . ?
N2 C13 C34 105.5(10) . 2_565 ?
N2 C13 C14 123.8(10) . . ?
C30 C31 C22 122.7(10) . . ?
C30 C31 H31 118.7 . . ?
C22 C31 H31 118.7 . . ?
C7 C9 H9 119.5 . . ?
C10 C9 C7 120.9(10) . . ?
C10 C9 H9 119.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O2 C1 O1 7.5(14) . . . . ?
Cd1 O2 C1 C3 -170.2(9) . . . . ?
Cd1 O3 C2 O4 11.6(13) . . . . ?
Cd1 O3 C2 C11 -171.9(9) . . . 2_485 ?
Cd1 O4 C2 O3 -10.8(12) . . . . ?
Cd1 O4 C2 C11 172.7(10) . . . 2_485 ?
Cd1 O1 C1 O2 -6.9(13) . . . . ?
Cd1 O1 C1 C3 170.7(10) . . . . ?
Cd1 N3 C16 C17 156.4(8) . . . . ?
Cd1 N3 C16 C15 -25.6(17) . . . . ?
C17 N5 C20 O5 7.2(18) . . . . ?
C17 N5 C20 C25 -176.9(10) . . . . ?
C17 N5 C21 C23 176.5(10) . . . . ?
C17 N5 C21 O6 -5.5(19) . . . . ?
C34 N6 C33 O7 2.9(18) . . . . ?
C34 N6 C33 C28 -175.1(11) . . . . ?
C34 N6 C32 O8 -3.6(19) . . . . ?
C34 N6 C32 C30 176.1(10) . . . . ?
N5 C17 C18 N4 174.4(10) . . . . ?
N5 C17 C18 C19 -4(2) . . . . ?
N5 C17 C16 N3 -175.2(11) . . . . ?
N5 C17 C16 C15 7(2) . . . . ?
C25 C24 C29 C30 -179.0(16) . . . . ?
C25 C24 C29 C28 -0.4(9) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
N6 C34 C35 N1 176.2(11) . . . 2_464 ?
N6 C34 C35 C36 -5(2) . . . . ?
N4 N3 C16 C17 0.7(13) . . . . ?
N4 N3 C16 C15 178.7(10) . . . . ?
N3 N4 C18 C17 2.2(13) . . . . ?
N3 N4 C18 C19 -179.3(11) . . . . ?
N1 N2 C13 C34 -0.3(14) . . . 2_565 ?
N1 N2 C13 C14 -177.9(11) . . . . ?
C23 C24 C29 C30 0.9(10) . . . . ?
C23 C24 C29 C28 179.6(16) . . . . ?
C23 C22 C31 C30 -1(2) . . . . ?
C24 C25 C20 O5 175.3(12) . . . . ?
C24 C25 C20 N5 -0.5(17) . . . . ?
C24 C25 C26 C27 2.2(19) . . . . ?
C24 C23 C21 N5 1.4(18) . . . . ?
C24 C23 C21 O6 -176.5(15) . . . . ?
C24 C23 C22 C31 1(2) . . . . ?
C20 N5 C21 C23 -1.3(18) . . . . ?
C20 N5 C21 O6 176.6(14) . . . . ?
C20 C25 C24 C23 1(2) . . . . ?
C20 C25 C24 C29 -179.4(8) . . . . ?
C20 C25 C26 C27 179.8(11) . . . . ?
C33 N6 C32 O8 174.4(12) . . . . ?
C33 N6 C32 C30 -6.0(19) . . . . ?
C33 C28 C29 C30 -0.2(18) . . . . ?
C33 C28 C29 C24 -178.8(8) . . . . ?
C33 C28 C27 C26 179.1(12) . . . . ?
C8 C3 C1 O2 35.0(17) . . . . ?
C8 C3 C1 O1 -142.8(13) . . . . ?
C8 C3 C4 C5 -2.4(19) . . . . ?
C8 C7 C6 C5 -0.2(10) . . . . ?
C8 C7 C6 C12 179.1(16) . . . . ?
C8 C7 C9 C10 -177.7(12) . . . . ?
C6 C5 C4 C3 6.1(19) . . . . ?
C6 C12 C11 C2 -179.4(11) . . . 2_584 ?
C6 C12 C11 C10 2(2) . . . . ?
C6 C7 C8 C3 3.9(15) . . . . ?
C6 C7 C9 C10 -0.5(16) . . . . ?
C29 C30 C32 O8 -178.5(12) . . . . ?
C29 C30 C32 N6 1.9(18) . . . . ?
C29 C30 C31 C22 2(2) . . . . ?
C29 C28 C33 N6 -3.5(17) . . . . ?
C29 C28 C33 O7 178.5(13) . . . . ?
C29 C28 C27 C26 -2(2) . . . . ?
C26 C25 C24 C23 178.2(12) . . . . ?
C26 C25 C24 C29 -1.9(15) . . . . ?
C26 C25 C20 O5 -2.3(19) . . . . ?
C26 C25 C20 N5 -178.1(11) . . . . ?
C1 C3 C8 C7 179.2(11) . . . . ?
C1 C3 C4 C5 175.7(12) . . . . ?
C32 C30 C29 C24 179.6(8) . . . . ?
C32 C30 C29 C28 1.0(19) . . . . ?
C32 C30 C31 C22 -179.4(12) . . . . ?
C32 N6 C33 O7 -175.2(13) . . . . ?
C32 N6 C33 C28 6.8(19) . . . . ?
C18 C17 N5 C20 116.0(13) . . . . ?
C18 C17 N5 C21 -62.0(16) . . . . ?
C18 C17 C16 N3 0.6(13) . . . . ?
C18 C17 C16 C15 -177.2(12) . . . . ?
C18 N4 N3 Cd1 -159.3(8) . . . . ?
C18 N4 N3 C16 -1.9(13) . . . . ?
C21 N5 C20 O5 -175.0(12) . . . . ?
C21 N5 C20 C25 1.0(18) . . . . ?
C21 C23 C24 C25 -1(2) . . . . ?
C21 C23 C24 C29 179.0(9) . . . . ?
C21 C23 C22 C31 -178.8(11) . . . . ?
C35 C34 N6 C33 -111.7(14) . . . . ?
C35 C34 N6 C32 66.5(16) . . . . ?
C4 C5 C6 C12 176.0(13) . . . . ?
C4 C5 C6 C7 -4.7(16) . . . . ?
C4 C3 C8 C7 -2.8(19) . . . . ?
C4 C3 C1 O2 -143.1(12) . . . . ?
C4 C3 C1 O1 39.1(17) . . . . ?
C22 C23 C24 C25 179.4(12) . . . . ?
C22 C23 C24 C29 -0.5(16) . . . . ?
C22 C23 C21 N5 -179.1(12) . . . . ?
C22 C23 C21 O6 3(2) . . . . ?
C27 C28 C33 N6 175.3(13) . . . . ?
C27 C28 C33 O7 -3(2) . . . . ?
C27 C28 C29 C30 -179.0(13) . . . . ?
C27 C28 C29 C24 2.3(15) . . . . ?
C11 C12 C6 C5 176.6(12) . . . . ?
C11 C12 C6 C7 -2.7(15) . . . . ?
C11 C10 C9 C7 0(2) . . . . ?
C16 C17 N5 C20 -68.7(17) . . . . ?
C16 C17 N5 C21 113.2(14) . . . . ?
C16 C17 C18 N4 -1.7(13) . . . . ?
C16 C17 C18 C19 -179.9(13) . . . . ?
C13 C34 N6 C33 62.6(17) 2_464 . . . ?
C13 C34 N6 C32 -119.2(14) 2_464 . . . ?
C13 C34 C35 N1 1.0(13) 2_464 . . 2_464 ?
C13 C34 C35 C36 179.4(12) 2_464 . . . ?
C13 N2 N1 Cd1 -158.6(8) . . . . ?
C13 N2 N1 C35 -0.3(13) . . . 2_565 ?
C31 C30 C29 C24 -1.6(16) . . . . ?
C31 C30 C29 C28 179.8(12) . . . . ?
C31 C30 C32 O8 3(2) . . . . ?
C31 C30 C32 N6 -176.9(12) . . . . ?
C9 C7 C8 C3 -178.9(12) . . . . ?
C9 C7 C6 C5 -177.5(16) . . . . ?
C9 C7 C6 C12 1.8(10) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C9 C10 C11 C2 -179.2(11) . . . 2_584 ?

_olex2_submission_special_instructions 'No special instructions were received'
