# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1589161'
_audit_update_record             
;
2018-05-03 deposited with the CCDC.
2018-05-07 downloaded from the CCDC.
;
_audit_creation_date             2018-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C39 H26 Cd N6 O4 S'
_chemical_formula_sum            'C39 H26 Cd N6 O4 S'
_chemical_formula_weight         787.12
_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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5969(3)
_cell_length_b                   14.7104(4)
_cell_length_c                   28.7304(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.431(2)
_cell_angle_gamma                90
_cell_volume                     4474.59(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9353
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.6010
_cell_measurement_theta_min      4.2790
_shelx_estimated_absorpt_T_max   0.263
_shelx_estimated_absorpt_T_min   0.183
_exptl_absorpt_coefficient_mu    4.671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.39
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19111
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.063
_diffrn_reflns_theta_min         4.176
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  27.00   1.00    1.08    --  -37.03  57.00 -60.00   73
  2  ω    -33.00   2.00   1.00    1.08    --   37.03 -19.00 -60.00   35
  3  ω     28.00  64.00   1.00    1.08    --   37.03 -19.00 -60.00   36
  4  ω     74.00 102.00   1.00    1.08    --   37.03  57.00-120.00   28
  5  ω    120.00 178.00   1.00    4.32    --  110.47 112.00-180.00   58
  6  ω     92.00 159.00   1.00    4.32    --  110.47  61.00  30.00   67
  7  ω     64.00 125.00   1.00    4.32    --  110.47 -45.00-180.00   61
  8  ω     55.00 107.00   1.00    4.32    --  110.47 -95.00 -30.00   52
  9  ω     71.00 100.00   1.00    4.32    --  110.47 -95.00  90.00   29
 10  ω     28.00  59.00   1.00    1.08    --   37.03-126.00   0.00   31
 11  ω     34.00  84.00   1.00    1.08    --   37.03-126.00  30.00   50
 12  ω     55.00  80.00   1.00    1.08    --   37.03-126.00  60.00   25
 13  ω     25.00  59.00   1.00    1.08    --   37.03-126.00 150.00   34
 14  ω     42.00 114.00   1.00    4.32    --  110.47 -45.00 -90.00   72
 15  ω     46.00 108.00   1.00    4.32    --  110.47 -95.00-120.00   62
 16  ω     43.00 178.00   1.00    4.32    --  110.47   0.00-180.00  135
 17  ω     34.00  86.00   1.00    1.08    --   37.03-126.00-120.00   52
 18  ω     11.00  86.00   1.00    1.08    --   37.03  19.00-180.00   75
 19  ω    -72.00 -21.00   1.00    1.08    --  -37.03 -57.00   0.00   51
 20  ω    -90.00 -55.00   1.00    1.08    --  -37.03 -19.00 150.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6982
_reflns_number_total             7990
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.640
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7990
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0436
_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)+(0.0593P)²+5.6029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1185
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C30(H30), C23(H23), C39(H39), C29(H29), C27(H27), C9(H9), C36(H36),
 C26(H26), C28(H28), C24(H24), C4(H4), C21(H21), C17(H17), C3(H3), C8(H8),
 C14(H14), C7(H7), C15(H15), C12(H12), C33(H33), C35(H35), C37(H37), C11(H11),
 C38(H38), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_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 0.15020(2) 0.73396(2) 0.25661(2) 0.02237(9) Uani 1 1 d . . . . .
S1 S -0.36102(7) 0.72230(6) 0.25580(3) 0.02423(18) Uani 1 1 d . . . . .
O1 O -0.0213(2) 0.68780(18) 0.21048(9) 0.0305(6) Uani 1 1 d . . . . .
N1 N 0.1805(3) 0.5919(2) 0.28761(11) 0.0288(7) Uani 1 1 d . . . . .
O2 O -0.0877(2) 0.74160(18) 0.27763(9) 0.0301(6) Uani 1 1 d . . . . .
O3 O -0.6285(2) 0.7440(2) 0.26249(11) 0.0356(6) Uani 1 1 d . . . . .
O4 O -0.6935(2) 0.6799(2) 0.19546(10) 0.0369(7) Uani 1 1 d . . . . .
N4 N 1.1365(3) 0.6281(2) 0.71846(11) 0.0275(6) Uani 1 1 d . . . . .
N6 N 1.1693(3) -0.1889(2) 0.32755(11) 0.0304(7) Uani 1 1 d . . . . .
N3 N 1.0861(3) 0.5260(2) 0.66500(10) 0.0259(6) Uani 1 1 d . . . . .
N5 N 1.1252(3) -0.0770(2) 0.37534(13) 0.0396(8) Uani 1 1 d . . . . .
N2 N 0.3048(3) 0.4921(2) 0.32345(11) 0.0309(7) Uani 1 1 d . . . . .
C5 C -0.4723(3) 0.6899(3) 0.21440(13) 0.0292(8) Uani 1 1 d . . . . .
C22 C 0.9098(4) 0.4001(3) 0.54763(12) 0.0278(8) Uani 1 1 d . . . . .
C2 C -0.2394(3) 0.6932(2) 0.22048(13) 0.0257(7) Uani 1 1 d . . . . .
C25 C 1.0244(3) 0.4833(2) 0.62537(12) 0.0254(7) Uani 1 1 d . . . . .
C1 C -0.1065(3) 0.7084(2) 0.23772(13) 0.0258(7) Uani 1 1 d . . . . .
C19 C 0.9138(4) 0.2743(2) 0.48947(13) 0.0298(8) Uani 1 1 d . . . . .
H19 H 0.9822 0.2488 0.5075 0.036 Uiso 1 1 calc R . . . .
C30 C 1.1664(4) 0.4843(3) 0.69754(13) 0.0321(8) Uani 1 1 d . . . . .
H30 H 1.1948 0.4231 0.6972 0.039 Uiso 1 1 calc R . . . .
C10 C 0.4067(4) 0.4566(3) 0.35270(14) 0.0326(8) Uani 1 1 d . . . . .
C18 C 0.8567(4) 0.3545(3) 0.50472(13) 0.0292(8) Uani 1 1 d . . . . .
C23 C 0.9220(4) 0.4938(3) 0.54970(13) 0.0305(8) Uani 1 1 d . . . . .
H23 H 0.8900 0.5297 0.5244 0.037 Uiso 1 1 calc R . . . .
C39 C 1.0812(4) -0.1334(3) 0.34151(13) 0.0316(8) Uani 1 1 d . . . . .
H39 H 0.9966 -0.1332 0.3292 0.038 Uiso 1 1 calc R . . . .
C29 C 1.1964(4) 0.5482(3) 0.72994(13) 0.0314(8) Uani 1 1 d . . . . .
H29 H 1.2509 0.5391 0.7566 0.038 Uiso 1 1 calc R . . . .
C27 C 0.9521(4) 0.3488(3) 0.58615(13) 0.0325(8) Uani 1 1 d . . . . .
H27 H 0.9418 0.2847 0.5856 0.039 Uiso 1 1 calc R . . . .
C20 C 0.8720(4) 0.2314(3) 0.44834(13) 0.0288(8) Uani 1 1 d . . . . .
C6 C -0.6089(3) 0.7053(3) 0.22435(14) 0.0307(8) Uani 1 1 d . . . . .
C9 C 0.2714(4) 0.5797(3) 0.31970(15) 0.0386(10) Uani 1 1 d . . . . .
H9 H 0.3087 0.6272 0.3380 0.046 Uiso 1 1 calc R . . . .
C34 C 1.0592(4) -0.0022(3) 0.39511(14) 0.0338(9) Uani 1 1 d . . . . .
C36 C 0.9210(5) 0.1231(3) 0.38486(15) 0.0495(13) Uani 1 1 d . . . . .
H36 H 0.8669 0.1577 0.3645 0.059 Uiso 1 1 calc R . . . .
C31 C 0.9357(4) 0.1489(3) 0.43052(13) 0.0305(8) Uani 1 1 d . . . . .
C13 C 0.6061(4) 0.3889(3) 0.40789(13) 0.0305(8) Uani 1 1 d . . . . .
C26 C 1.0088(4) 0.3896(3) 0.62524(13) 0.0316(8) Uani 1 1 d . . . . .
H26 H 1.0364 0.3542 0.6514 0.038 Uiso 1 1 calc R . . . .
C28 C 1.0708(4) 0.6125(2) 0.67936(13) 0.0278(8) Uani 1 1 d . . . . .
H28 H 1.0194 0.6564 0.6634 0.033 Uiso 1 1 calc R . . . .
C24 C 0.9801(4) 0.5359(2) 0.58795(13) 0.0300(8) Uani 1 1 d . . . . .
H24 H 0.9896 0.6001 0.5887 0.036 Uiso 1 1 calc R . . . .
C4 C -0.4190(4) 0.6594(4) 0.17511(16) 0.0450(11) Uani 1 1 d . . . . .
H4 H -0.4662 0.6396 0.1481 0.054 Uiso 1 1 calc R . . . .
C21 C 0.7701(4) 0.2696(3) 0.42257(13) 0.0311(8) Uani 1 1 d . . . . .
H21 H 0.7394 0.2403 0.3949 0.037 Uiso 1 1 calc R . . . .
C17 C 0.7573(4) 0.3919(3) 0.47804(13) 0.0313(8) Uani 1 1 d . . . . .
H17 H 0.7192 0.4467 0.4879 0.038 Uiso 1 1 calc R . . . .
C3 C -0.2844(4) 0.6604(3) 0.17893(16) 0.0419(10) Uani 1 1 d . . . . .
H3 H -0.2320 0.6403 0.1550 0.050 Uiso 1 1 calc R . . . .
C16 C 0.7127(4) 0.3500(3) 0.43689(13) 0.0298(8) Uani 1 1 d . . . . .
C8 C 0.1545(4) 0.5073(3) 0.26975(15) 0.0374(9) Uani 1 1 d . . . . .
H8 H 0.0925 0.4944 0.2458 0.045 Uiso 1 1 calc R . . . .
C14 C 0.6019(4) 0.3778(3) 0.36012(15) 0.0412(10) Uani 1 1 d . . . . .
H14 H 0.6690 0.3468 0.3460 0.049 Uiso 1 1 calc R . . . .
C7 C 0.2305(4) 0.4445(3) 0.29144(16) 0.0420(10) Uani 1 1 d . . . . .
H7 H 0.2321 0.3809 0.2857 0.050 Uiso 1 1 calc R . . . .
C15 C 0.5028(4) 0.4106(3) 0.33247(15) 0.0417(10) Uani 1 1 d . . . . .
H15 H 0.5009 0.4014 0.2997 0.050 Uiso 1 1 calc R . . . .
C12 C 0.5073(5) 0.4361(3) 0.42815(16) 0.0467(11) Uani 1 1 d . . . . .
H12 H 0.5090 0.4452 0.4609 0.056 Uiso 1 1 calc R . . . .
C33 C 1.0786(7) 0.0219(5) 0.4395(2) 0.088(2) Uani 1 1 d . U . . .
H33 H 1.1355 -0.0123 0.4591 0.106 Uiso 1 1 calc R . . . .
C35 C 0.9821(5) 0.0486(3) 0.36745(15) 0.0520(13) Uani 1 1 d . . . . .
H35 H 0.9695 0.0329 0.3355 0.062 Uiso 1 1 calc R . . . .
C37 C 1.2522(5) -0.0968(4) 0.3819(2) 0.0710(19) Uani 1 1 d . . . . .
H37 H 1.3108 -0.0681 0.4031 0.085 Uiso 1 1 calc R . . . .
C11 C 0.4064(5) 0.4698(3) 0.40031(16) 0.0474(11) Uani 1 1 d . . . . .
H11 H 0.3388 0.5012 0.4139 0.057 Uiso 1 1 calc R . . . .
C38 C 1.2766(5) -0.1651(4) 0.35215(19) 0.0568(14) Uani 1 1 d . . . . .
H38 H 1.3569 -0.1924 0.3489 0.068 Uiso 1 1 calc R . . . .
C32 C 1.0162(7) 0.0969(4) 0.4576(2) 0.082(2) Uani 1 1 d . U . . .
H32 H 1.0301 0.1121 0.4896 0.098 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.306(2) . ?
Cd1 N1 2.289(3) . ?
Cd1 O2 2.620(3) . ?
Cd1 O3 2.348(3) 1_655 ?
Cd1 O4 2.590(3) 1_655 ?
Cd1 N4 2.308(3) 4_475 ?
Cd1 N6 2.334(3) 1_465 ?
S1 C5 1.707(4) . ?
S1 C2 1.727(4) . ?
O1 C1 1.257(5) . ?
N1 C9 1.317(5) . ?
N1 C8 1.370(5) . ?
O2 C1 1.254(5) . ?
O3 Cd1 2.348(3) 1_455 ?
O3 C6 1.260(5) . ?
O4 Cd1 2.590(3) 1_455 ?
O4 C6 1.252(5) . ?
N4 Cd1 2.308(3) 4_676 ?
N4 C29 1.370(5) . ?
N4 C28 1.316(5) . ?
N6 Cd1 2.334(3) 1_645 ?
N6 C39 1.315(5) . ?
N6 C38 1.359(5) . ?
N3 C25 1.434(4) . ?
N3 C30 1.381(5) . ?
N3 C28 1.350(5) . ?
N5 C39 1.346(5) . ?
N5 C34 1.434(5) . ?
N5 C37 1.382(6) . ?
N2 C10 1.438(5) . ?
N2 C9 1.340(5) . ?
N2 C7 1.376(5) . ?
C5 C6 1.505(5) . ?
C5 C4 1.360(6) . ?
C22 C18 1.493(5) . ?
C22 C23 1.385(5) . ?
C22 C27 1.397(5) . ?
C2 C1 1.490(5) . ?
C2 C3 1.355(6) . ?
C25 C26 1.388(5) . ?
C25 C24 1.390(5) . ?
C19 C18 1.405(5) . ?
C19 C20 1.395(5) . ?
C30 C29 1.351(5) . ?
C10 C15 1.372(6) . ?
C10 C11 1.382(6) . ?
C18 C17 1.389(5) . ?
C23 C24 1.383(5) . ?
C27 C26 1.388(5) . ?
C20 C31 1.490(5) . ?
C20 C21 1.400(5) . ?
C34 C33 1.331(7) . ?
C34 C35 1.342(6) . ?
C36 C31 1.368(6) . ?
C36 C35 1.378(6) . ?
C31 C32 1.365(6) . ?
C13 C16 1.489(5) . ?
C13 C14 1.381(6) . ?
C13 C12 1.403(6) . ?
C4 C3 1.427(5) . ?
C21 C16 1.400(5) . ?
C17 C16 1.397(5) . ?
C8 C7 1.359(6) . ?
C14 C15 1.378(6) . ?
C12 C11 1.399(6) . ?
C33 C32 1.400(7) . ?
C37 C38 1.351(7) . ?

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 O2 53.29(9) . . ?
O1 Cd1 O3 145.10(10) . 1_655 ?
O1 Cd1 O4 91.77(9) . 1_655 ?
O1 Cd1 N4 87.35(10) . 4_475 ?
O1 Cd1 N6 133.01(10) . 1_465 ?
N1 Cd1 O1 92.80(10) . . ?
N1 Cd1 O2 94.01(10) . . ?
N1 Cd1 O3 84.62(11) . 1_655 ?
N1 Cd1 O4 84.30(11) . 1_655 ?
N1 Cd1 N4 172.96(12) . 4_475 ?
N1 Cd1 N6 95.65(11) . 1_465 ?
O3 Cd1 O2 161.53(9) 1_655 . ?
O3 Cd1 O4 53.33(9) 1_655 1_655 ?
O4 Cd1 O2 144.98(8) 1_655 . ?
N4 Cd1 O2 91.73(10) 4_475 . ?
N4 Cd1 O3 91.23(11) 4_475 1_655 ?
N4 Cd1 O4 88.66(11) 4_475 1_655 ?
N4 Cd1 N6 89.37(11) 4_475 1_465 ?
N6 Cd1 O2 80.01(10) 1_465 . ?
N6 Cd1 O3 81.80(11) 1_465 1_655 ?
N6 Cd1 O4 135.01(10) 1_465 1_655 ?
C5 S1 C2 91.84(18) . . ?
C1 O1 Cd1 98.1(2) . . ?
C9 N1 Cd1 118.8(3) . . ?
C9 N1 C8 105.6(3) . . ?
C8 N1 Cd1 131.4(3) . . ?
C1 O2 Cd1 83.7(2) . . ?
C6 O3 Cd1 96.3(2) . 1_455 ?
C6 O4 Cd1 85.4(2) . 1_455 ?
C29 N4 Cd1 128.4(2) . 4_676 ?
C28 N4 Cd1 125.4(2) . 4_676 ?
C28 N4 C29 106.2(3) . . ?
C39 N6 Cd1 122.1(3) . 1_645 ?
C39 N6 C38 105.6(3) . . ?
C38 N6 Cd1 128.3(3) . 1_645 ?
C30 N3 C25 126.2(3) . . ?
C28 N3 C25 126.8(3) . . ?
C28 N3 C30 106.9(3) . . ?
C39 N5 C34 126.8(3) . . ?
C39 N5 C37 105.9(4) . . ?
C37 N5 C34 126.6(4) . . ?
C9 N2 C10 125.8(3) . . ?
C9 N2 C7 107.1(3) . . ?
C7 N2 C10 126.9(3) . . ?
C6 C5 S1 117.9(3) . . ?
C4 C5 S1 111.8(3) . . ?
C4 C5 C6 130.1(3) . . ?
C23 C22 C18 120.9(3) . . ?
C23 C22 C27 118.5(3) . . ?
C27 C22 C18 120.5(3) . . ?
C1 C2 S1 119.1(3) . . ?
C3 C2 S1 111.3(3) . . ?
C3 C2 C1 129.6(4) . . ?
C26 C25 N3 119.2(3) . . ?
C26 C25 C24 121.0(3) . . ?
C24 C25 N3 119.9(3) . . ?
O1 C1 C2 116.8(3) . . ?
O2 C1 O1 124.9(3) . . ?
O2 C1 C2 118.3(3) . . ?
C20 C19 C18 121.2(3) . . ?
C29 C30 N3 106.2(3) . . ?
C15 C10 N2 118.9(4) . . ?
C15 C10 C11 121.5(4) . . ?
C11 C10 N2 119.6(4) . . ?
C19 C18 C22 118.9(3) . . ?
C17 C18 C22 121.9(3) . . ?
C17 C18 C19 119.2(3) . . ?
C24 C23 C22 121.2(3) . . ?
N6 C39 N5 112.0(4) . . ?
C30 C29 N4 109.7(3) . . ?
C26 C27 C22 121.4(3) . . ?
C19 C20 C31 121.8(3) . . ?
C19 C20 C21 118.5(3) . . ?
C21 C20 C31 119.7(3) . . ?
O3 C6 C5 115.4(3) . . ?
O4 C6 O3 124.9(3) . . ?
O4 C6 C5 119.8(4) . . ?
N1 C9 N2 111.7(4) . . ?
C33 C34 N5 121.7(4) . . ?
C33 C34 C35 119.0(4) . . ?
C35 C34 N5 119.2(4) . . ?
C31 C36 C35 122.2(4) . . ?
C36 C31 C20 121.4(4) . . ?
C32 C31 C20 122.8(4) . . ?
C32 C31 C36 115.8(4) . . ?
C14 C13 C16 120.1(4) . . ?
C14 C13 C12 118.6(4) . . ?
C12 C13 C16 121.3(4) . . ?
C25 C26 C27 118.6(3) . . ?
N4 C28 N3 111.0(3) . . ?
C23 C24 C25 119.3(3) . . ?
C5 C4 C3 112.4(4) . . ?
C20 C21 C16 121.2(3) . . ?
C18 C17 C16 120.9(3) . . ?
C2 C3 C4 112.6(4) . . ?
C21 C16 C13 119.3(3) . . ?
C17 C16 C13 121.7(3) . . ?
C17 C16 C21 119.0(3) . . ?
C7 C8 N1 109.8(4) . . ?
C15 C14 C13 121.5(4) . . ?
C8 C7 N2 105.8(4) . . ?
C10 C15 C14 119.3(4) . . ?
C11 C12 C13 120.3(4) . . ?
C34 C33 C32 120.7(5) . . ?
C34 C35 C36 120.8(4) . . ?
C38 C37 N5 106.3(4) . . ?
C10 C11 C12 118.8(4) . . ?
C37 C38 N6 110.1(4) . . ?
C31 C32 C33 121.6(5) . . ?
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.000 747 167 ' '
2 0.500 0.000 0.500 747 167 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1589162'
_audit_update_record             
;
2018-05-03 deposited with the CCDC.
2018-05-07 downloaded from the CCDC.
;
_audit_creation_date             2018-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C39 H26 Cd N6 O5, C4 H9 N O'
_chemical_formula_sum            'C43 H35 Cd N7 O6'
_chemical_formula_weight         858.18
_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 0.0181 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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1231(2)
_cell_length_b                   14.8998(3)
_cell_length_c                   28.9502(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.192(2)
_cell_angle_gamma                90
_cell_volume                     4354.93(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12774
_cell_measurement_temperature    100.00(14)
_cell_measurement_theta_max      72.7620
_cell_measurement_theta_min      4.3710
_shelx_estimated_absorpt_T_max   0.369
_shelx_estimated_absorpt_T_min   0.322
_exptl_absorpt_coefficient_mu    4.448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30686
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         4.264
_diffrn_ambient_temperature      100.00(14)
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  31.00   1.00    3.78    --  -37.03  77.00  90.00   95
  2  ω   -107.00  -8.00   1.00    3.78    --  -37.03 -19.00 120.00   99
  3  ω     24.00  91.00   1.00    3.78    --   37.03-126.00 120.00   67
  4  ω     24.00  91.00   1.00    3.78    --   37.03-126.00-120.00   67
  5  ω     18.00 106.00   1.00    3.78    --   37.03  38.00 -60.00   88
  6  ω     20.00 104.00   1.00    3.78    --   37.03  57.00 -30.00   84
  7  ω     24.00  91.00   1.00    3.78    --   37.03-126.00   0.00   67
  8  ω    -32.00  56.00   1.00    3.78    --   37.03 -38.00 120.00   88
  9  ω     18.00 106.00   1.00    3.78    --   37.03  38.00  90.00   88
 10  ω     42.00 128.00   1.00    8.00    --  110.47 -45.00 -90.00   86
 11  ω     72.00 178.00   1.00    8.00    --  110.47  15.00   0.00  106
 12  ω     93.00 178.00   1.00    8.00    --  110.47  45.00 -90.00   85
 13  ω     44.00 129.00   1.00    8.00    --  110.47 -61.00-180.00   85
 14  ω     41.00 109.00   1.00    8.00    --  110.47 -95.00 -30.00   68
 15  ω    101.00 178.00   1.00    8.00    --  110.47 112.00 -60.00   77
 16  ω    101.00 178.00   1.00    8.00    --  110.47 112.00 -30.00   77
 17  ω     41.00 116.00   1.00    8.00    --  110.47-112.00 -90.00   75
 18  ω     57.00 151.00   1.00    8.00    --  110.47 178.00-120.00   94
 19  ω    -54.00  30.00   1.00    3.78    --  -37.03  57.00 -90.00   84
 20  ω   -105.00 -10.00   1.00    3.78    --  -37.03 -77.00 120.00   95
 21  ω   -105.00 -61.00   1.00    3.78    --  -37.03 -77.00  30.00   44
 22  ω     10.00 105.00   1.00    3.78    --   37.03  77.00-150.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6762
_reflns_number_total             7761
_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 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.756
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         7761
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0987
_refine_ls_restrained_S_all      1.193
_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)+(0.0850P)²+46.6972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2466
_refine_ls_wR_factor_ref         0.2511
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1 times of:
  {H46A,H46B,H46C} of C46
 At 1.5 times of:
  {H47A,H47B,H47C} of C47, {H44A,H44B,H44C} of C44, {H43A,H43B,H43C} of C43,
  {H42A,H42B,H42C} of C42, {H40A,H40B,H40C} of C40
2. Restrained distances
 N7-C42
 1.53 with sigma of 0.01
 C45-C44
 1.51 with sigma of 0.01
 O7-C45
 1.33 with sigma of 0.01
 O7-C44
 2.58 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C44) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N8) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C43) \\sim
Ueq, Uanis(C42) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C46) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5) C41(0.5) C42(0.5) H42A(0.5)
 H42B(0.5) H42C(0.5) C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5) N7(0.5) O6(0.5)
 C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5) C45(0.5) C46(0.5) H46A(0.5) H46B(0.5)
 H46C(0.5) C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5) N8(0.5) O7(0.5)
5.a Me refined with riding coordinates:
 C46(H46A,H46B,H46C)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C13(H13),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C36(H36), C37(H37)
5.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.3122(9) 0.4702(6) 0.2953(3) 0.038(2) Uani 1 1 d . . . . .
H1 H 0.2845 0.4093 0.2940 0.046 Uiso 1 1 calc R . . . .
C2 C 0.2788(10) 0.5351(6) 0.2638(3) 0.040(2) Uani 1 1 d . . . . .
H2 H 0.2211 0.5269 0.2367 0.048 Uiso 1 1 calc R . . . .
C3 C 0.4100(9) 0.5974(6) 0.3158(3) 0.0351(19) Uani 1 1 d . . . . .
H3 H 0.4645 0.6400 0.3325 0.042 Uiso 1 1 calc R . . . .
C4 C 0.4552(9) 0.4688(6) 0.3698(3) 0.0334(19) Uani 1 1 d . . . . .
C5 C 0.5006(9) 0.5197(6) 0.4076(3) 0.037(2) Uani 1 1 d . . . . .
H5 H 0.4906 0.5831 0.4068 0.044 Uiso 1 1 calc R . . . .
C6 C 0.5598(10) 0.4794(6) 0.4464(3) 0.039(2) Uani 1 1 d . . . . .
H6 H 0.5902 0.5153 0.4721 0.047 Uiso 1 1 calc R . . . .
C7 C 0.5763(8) 0.3870(6) 0.4488(3) 0.0336(19) Uani 1 1 d . . . . .
C8 C 0.5356(10) 0.3358(7) 0.4102(3) 0.042(2) Uani 1 1 d . . . . .
H8 H 0.5474 0.2726 0.4111 0.050 Uiso 1 1 calc R . . . .
C9 C 0.4776(9) 0.3761(6) 0.3701(3) 0.0340(19) Uani 1 1 d . . . . .
H9 H 0.4536 0.3409 0.3435 0.041 Uiso 1 1 calc R . . . .
C10 C 0.6313(9) 0.3435(6) 0.4920(3) 0.037(2) Uani 1 1 d . . . . .
C11 C 0.7356(9) 0.3830(7) 0.5191(3) 0.039(2) Uani 1 1 d . . . . .
H11 H 0.7734 0.4376 0.5095 0.047 Uiso 1 1 calc R . . . .
C12 C 0.7844(9) 0.3421(6) 0.5606(3) 0.037(2) Uani 1 1 d . . . . .
C13 C 0.7287(9) 0.2627(6) 0.5743(3) 0.038(2) Uani 1 1 d . . . . .
H13 H 0.7643 0.2341 0.6017 0.046 Uiso 1 1 calc R . . . .
C14 C 0.6223(10) 0.2237(6) 0.5490(3) 0.039(2) Uani 1 1 d . . . . .
C15 C 0.5756(9) 0.2638(6) 0.5071(3) 0.037(2) Uani 1 1 d . . . . .
H15 H 0.5051 0.2364 0.4887 0.044 Uiso 1 1 calc R . . . .
C16 C 0.8952(8) 0.3843(6) 0.5907(3) 0.036(2) Uani 1 1 d . . . . .
C17 C 0.9950(11) 0.4347(8) 0.5722(4) 0.054(3) Uani 1 1 d . . . . .
H17 H 0.9926 0.4441 0.5397 0.065 Uiso 1 1 calc R . . . .
C18 C 1.0976(11) 0.4712(8) 0.6007(4) 0.054(3) Uani 1 1 d . . . . .
H18 H 1.1659 0.5049 0.5880 0.065 Uiso 1 1 calc R . . . .
C19 C 1.0982(9) 0.4573(6) 0.6479(3) 0.038(2) Uani 1 1 d . . . . .
C20 C 1.0035(9) 0.4071(7) 0.6670(3) 0.042(2) Uani 1 1 d . . . . .
H20 H 1.0065 0.3972 0.6995 0.050 Uiso 1 1 calc R . . . .
C21 C 0.9028(9) 0.3708(7) 0.6377(3) 0.040(2) Uani 1 1 d . . . . .
H21 H 0.8368 0.3353 0.6506 0.048 Uiso 1 1 calc R . . . .
C22 C 1.2296(11) 0.5845(7) 0.6797(3) 0.046(2) Uani 1 1 d . . . . .
H22 H 1.1896 0.6283 0.6594 0.055 Uiso 1 1 calc R . . . .
C23 C 1.3489(10) 0.5216(7) 0.7339(4) 0.046(2) Uani 1 1 d . . . . .
H23 H 1.4106 0.5132 0.7599 0.055 Uiso 1 1 calc R . . . .
C24 C 1.2782(11) 0.4567(7) 0.7124(4) 0.051(3) Uani 1 1 d . . . . .
H24 H 1.2811 0.3945 0.7197 0.061 Uiso 1 1 calc R . . . .
C25 C 0.5569(8) 0.1408(6) 0.5669(3) 0.0349(19) Uani 1 1 d . . . . .
C26 C 0.5777(10) 0.1167(7) 0.6132(3) 0.047(2) Uani 1 1 d . . . . .
H26 H 0.6372 0.1509 0.6331 0.056 Uiso 1 1 calc R . . . .
C27 C 0.5137(11) 0.0444(7) 0.6309(3) 0.050(3) Uani 1 1 d . . . . .
H27 H 0.5273 0.0305 0.6630 0.060 Uiso 1 1 calc R . . . .
C28 C 0.4309(9) -0.0075(6) 0.6029(3) 0.036(2) Uani 1 1 d . . . . .
C29 C 0.4082(14) 0.0138(8) 0.5571(4) 0.069(4) Uani 1 1 d . . . . .
H29 H 0.3499 -0.0219 0.5376 0.082 Uiso 1 1 calc R . . . .
C30 C 0.4701(13) 0.0875(8) 0.5393(4) 0.061(3) Uani 1 1 d . . . . .
H30 H 0.4530 0.1021 0.5075 0.073 Uiso 1 1 calc R . . . .
C31 C 0.4047(10) -0.1320(6) 0.6584(3) 0.040(2) Uani 1 1 d . . . . .
H31 H 0.4926 -0.1294 0.6724 0.048 Uiso 1 1 calc R . . . .
C32 C 0.2041(10) -0.1685(8) 0.6441(4) 0.055(3) Uani 1 1 d . . . . .
H32 H 0.1207 -0.1970 0.6461 0.067 Uiso 1 1 calc R . . . .
C33 C 0.2298(12) -0.1039(9) 0.6128(4) 0.068(4) Uani 1 1 d . . . . .
H33 H 0.1703 -0.0800 0.5890 0.082 Uiso 1 1 calc R . . . .
C34 C 0.6008(8) 0.7785(6) 0.2694(3) 0.035(2) Uani 1 1 d . . . . .
C35 C 0.7353(8) 0.7992(6) 0.2905(3) 0.0346(19) Uani 1 1 d . . . . .
C36 C 0.7787(9) 0.8359(8) 0.3312(3) 0.047(2) Uani 1 1 d . . . . .
H36 H 0.7254 0.8557 0.3549 0.056 Uiso 1 1 calc R . . . .
C37 C 0.9190(10) 0.8395(8) 0.3321(4) 0.049(3) Uani 1 1 d . . . . .
H37 H 0.9770 0.8621 0.3567 0.059 Uiso 1 1 calc R . . . .
C38 C 0.9556(9) 0.8047(6) 0.2914(3) 0.039(2) Uani 1 1 d . . . . .
C39 C 1.0824(9) 0.7852(6) 0.2724(3) 0.036(2) Uani 1 1 d . . . . .
Cd1 Cd 0.33164(6) 0.75579(4) 0.24384(2) 0.0316(2) Uani 1 1 d . . . . .
N1 N 0.3408(8) 0.6149(5) 0.2766(3) 0.0381(17) Uani 1 1 d . . . . .
N2 N 0.3939(8) 0.5094(5) 0.3296(2) 0.0347(16) Uani 1 1 d . . . . .
N3 N 1.2006(7) 0.4966(5) 0.6777(3) 0.0367(17) Uani 1 1 d . . . . .
N4 N 1.3193(8) 0.6024(5) 0.7130(3) 0.0388(17) Uani 1 1 d . . . . .
N5 N 0.3604(7) -0.0805(5) 0.6228(3) 0.0367(17) Uani 1 1 d . . . . .
N6 N 0.3138(8) -0.1866(5) 0.6721(3) 0.0384(17) Uani 1 1 d . . . . .
O1 O 0.5069(6) 0.7963(5) 0.2943(2) 0.0419(15) Uani 1 1 d . . . . .
O2 O 0.5853(7) 0.7456(4) 0.2301(2) 0.0470(17) Uani 1 1 d . . . . .
O3 O 0.8412(5) 0.7803(4) 0.2649(2) 0.0323(13) Uani 1 1 d . . . . .
O4 O 1.0870(7) 0.7520(4) 0.2336(2) 0.0437(15) Uani 1 1 d . . . . .
O5 O 1.1851(6) 0.8073(4) 0.2990(2) 0.0392(14) Uani 1 1 d . . . . .
C40 C 1.233(3) 0.274(2) 0.5574(11) 0.092(9) Uani 0.5 1 d . U P . .
H40A H 1.3270 0.2617 0.5548 0.138 Uiso 0.5 1 calc GR . P . .
H40B H 1.1892 0.2198 0.5680 0.138 Uiso 0.5 1 calc GR . P . .
H40C H 1.2232 0.3226 0.5798 0.138 Uiso 0.5 1 calc GR . P . .
C41 C 1.171(4) 0.301(3) 0.5119(12) 0.095(10) Uani 0.5 1 d . U P . .
C42 C 1.033(4) 0.1864(18) 0.5187(12) 0.122(12) Uani 0.5 1 d D U P . .
H42A H 0.9768 0.2052 0.5431 0.183 Uiso 0.5 1 calc GR . P . .
H42B H 1.1147 0.1596 0.5327 0.183 Uiso 0.5 1 calc GR . P . .
H42C H 0.9855 0.1420 0.4987 0.183 Uiso 0.5 1 calc GR . P . .
C43 C 1.014(4) 0.306(2) 0.4442(13) 0.120(12) Uani 0.5 1 d . U P . .
H43A H 0.9907 0.2567 0.4227 0.180 Uiso 0.5 1 calc GR . P . .
H43B H 1.0823 0.3435 0.4315 0.180 Uiso 0.5 1 calc GR . P . .
H43C H 0.9356 0.3422 0.4487 0.180 Uiso 0.5 1 calc GR . P . .
N7 N 1.067(2) 0.2678(16) 0.4898(8) 0.077(6) Uani 0.5 1 d D U P . .
O6 O 1.217(2) 0.3698(14) 0.4901(7) 0.088(6) Uani 0.5 1 d . U P . .
C44 C -0.284(2) -0.1495(14) 0.5677(6) 0.052(5) Uani 0.5 1 d D U P . .
H44A H -0.2690 -0.2126 0.5760 0.078 Uiso 0.5 1 calc GR . P . .
H44B H -0.2702 -0.1408 0.5349 0.078 Uiso 0.5 1 calc GR . P . .
H44C H -0.3757 -0.1332 0.5732 0.078 Uiso 0.5 1 calc GR . P . .
C45 C -0.190(3) -0.0913(19) 0.5967(8) 0.100(10) Uani 0.5 1 d D U P . .
C46 C -0.213(2) -0.181(2) 0.6552(9) 0.076(7) Uani 0.5 1 d . U P . .
H46A H -0.1751 -0.1822 0.6873 0.076 Uiso 0.5 1 calc R . P . .
H46B H -0.1901 -0.2360 0.6394 0.076 Uiso 0.5 1 calc R . P . .
H46C H -0.3097 -0.1754 0.6548 0.076 Uiso 0.5 1 calc R . P . .
C47 C -0.087(3) -0.053(2) 0.6700(12) 0.099(10) Uani 0.5 1 d . U P . .
H47A H -0.1159 -0.0660 0.7008 0.149 Uiso 0.5 1 calc GR . P . .
H47B H -0.1022 0.0104 0.6626 0.149 Uiso 0.5 1 calc GR . P . .
H47C H 0.0079 -0.0665 0.6694 0.149 Uiso 0.5 1 calc GR . P . .
N8 N -0.1655(17) -0.1115(13) 0.6339(6) 0.051(4) Uani 0.5 1 d . U P . .
O7 O -0.129(3) -0.0152(19) 0.5873(13) 0.190(15) Uani 0.5 1 d D U 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
C1 C2 1.356(13) . ?
C1 N2 1.374(11) . ?
C2 N1 1.384(12) . ?
C3 N1 1.314(11) . ?
C3 N2 1.384(11) . ?
C4 C5 1.384(13) . ?
C4 C9 1.399(13) . ?
C4 N2 1.416(11) . ?
C5 C6 1.373(12) . ?
C6 C7 1.387(13) . ?
C7 C8 1.389(13) . ?
C7 C10 1.481(12) . ?
C8 C9 1.396(12) . ?
C10 C11 1.399(13) . ?
C10 C15 1.399(13) . ?
C11 C12 1.405(12) . ?
C12 C13 1.380(13) . ?
C12 C16 1.506(12) . ?
C13 C14 1.385(13) . ?
C14 C15 1.403(12) . ?
C14 C25 1.512(12) . ?
C16 C17 1.396(13) . ?
C16 C21 1.371(13) . ?
C17 C18 1.389(14) . ?
C18 C19 1.383(14) . ?
C19 C20 1.364(13) . ?
C19 N3 1.424(11) . ?
C20 C21 1.388(13) . ?
C22 N3 1.343(12) . ?
C22 N4 1.301(12) . ?
C23 C24 1.331(14) . ?
C23 N4 1.372(12) . ?
C24 N3 1.365(12) . ?
C25 C26 1.390(13) . ?
C25 C30 1.392(14) . ?
C26 C27 1.374(14) . ?
C27 C28 1.365(13) . ?
C28 C29 1.365(14) . ?
C28 N5 1.444(11) . ?
C29 C30 1.382(15) . ?
C31 N5 1.338(12) . ?
C31 N6 1.311(12) . ?
C32 C33 1.362(15) . ?
C32 N6 1.353(12) . ?
C33 N5 1.377(13) . ?
C34 C35 1.483(12) . ?
C34 O1 1.264(11) . ?
C34 O2 1.237(11) . ?
C35 C36 1.344(13) . ?
C35 O3 1.376(10) . ?
C36 C37 1.420(13) . ?
C37 C38 1.363(14) . ?
C38 C39 1.463(13) . ?
C38 O3 1.390(10) . ?
C39 Cd1 2.747(8) 1_655 ?
C39 O4 1.230(11) . ?
C39 O5 1.290(11) . ?
Cd1 C39 2.747(8) 1_455 ?
Cd1 N1 2.302(8) . ?
Cd1 N4 2.294(8) 4_475 ?
Cd1 N6 2.314(8) 4_565 ?
Cd1 O1 2.296(6) . ?
Cd1 O2 2.631(7) . ?
Cd1 O4 2.473(7) 1_455 ?
Cd1 O5 2.384(6) 1_455 ?
N4 Cd1 2.294(8) 4_676 ?
N6 Cd1 2.314(8) 4_566 ?
O4 Cd1 2.473(7) 1_655 ?
O5 Cd1 2.384(6) 1_655 ?
C40 C41 1.47(4) . ?
C41 N7 1.29(4) . ?
C41 O6 1.31(4) . ?
C42 N7 1.526(10) . ?
C43 N7 1.50(4) . ?
C44 C45 1.500(10) . ?
C45 N8 1.13(3) . ?
C45 O7 1.332(10) . ?
C46 N8 1.31(3) . ?
C47 N8 1.54(4) . ?

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
C2 C1 N2 106.9(8) . . ?
C1 C2 N1 110.2(8) . . ?
N1 C3 N2 111.7(8) . . ?
C5 C4 C9 119.4(8) . . ?
C5 C4 N2 121.1(8) . . ?
C9 C4 N2 119.3(8) . . ?
C6 C5 C4 120.5(9) . . ?
C5 C6 C7 121.2(9) . . ?
C6 C7 C8 118.5(8) . . ?
C6 C7 C10 120.8(8) . . ?
C8 C7 C10 120.6(8) . . ?
C7 C8 C9 120.9(9) . . ?
C8 C9 C4 119.2(9) . . ?
C11 C10 C7 120.8(8) . . ?
C15 C10 C7 120.1(8) . . ?
C15 C10 C11 119.1(8) . . ?
C10 C11 C12 120.2(8) . . ?
C11 C12 C16 121.0(8) . . ?
C13 C12 C11 119.4(9) . . ?
C13 C12 C16 119.7(8) . . ?
C12 C13 C14 121.8(8) . . ?
C13 C14 C15 118.6(8) . . ?
C13 C14 C25 120.3(8) . . ?
C15 C14 C25 121.1(8) . . ?
C10 C15 C14 120.9(9) . . ?
C17 C16 C12 122.2(8) . . ?
C21 C16 C12 119.8(8) . . ?
C21 C16 C17 118.0(9) . . ?
C18 C17 C16 121.0(10) . . ?
C19 C18 C17 118.5(10) . . ?
C18 C19 N3 119.1(9) . . ?
C20 C19 C18 122.0(9) . . ?
C20 C19 N3 118.9(8) . . ?
C19 C20 C21 118.2(9) . . ?
C16 C21 C20 122.3(8) . . ?
N4 C22 N3 111.8(9) . . ?
C24 C23 N4 109.8(9) . . ?
C23 C24 N3 106.8(9) . . ?
C26 C25 C14 120.2(8) . . ?
C26 C25 C30 116.8(9) . . ?
C30 C25 C14 122.9(8) . . ?
C27 C26 C25 121.3(9) . . ?
C28 C27 C26 120.5(9) . . ?
C27 C28 C29 119.9(9) . . ?
C27 C28 N5 119.3(8) . . ?
C29 C28 N5 120.6(9) . . ?
C28 C29 C30 119.8(10) . . ?
C29 C30 C25 121.6(10) . . ?
N6 C31 N5 112.7(8) . . ?
N6 C32 C33 110.5(9) . . ?
C32 C33 N5 105.5(9) . . ?
O1 C34 C35 115.3(8) . . ?
O2 C34 C35 120.8(8) . . ?
O2 C34 O1 124.0(8) . . ?
C36 C35 C34 132.6(9) . . ?
C36 C35 O3 109.8(8) . . ?
O3 C35 C34 117.6(8) . . ?
C35 C36 C37 107.1(8) . . ?
C38 C37 C36 107.7(9) . . ?
C37 C38 C39 134.7(9) . . ?
C37 C38 O3 108.0(8) . . ?
O3 C38 C39 117.3(8) . . ?
C38 C39 Cd1 174.7(7) . 1_655 ?
O4 C39 C38 121.1(8) . . ?
O4 C39 Cd1 64.2(5) . 1_655 ?
O4 C39 O5 124.3(8) . . ?
O5 C39 C38 114.5(8) . . ?
O5 C39 Cd1 60.1(4) . 1_655 ?
N1 Cd1 C39 91.8(3) . 1_455 ?
N1 Cd1 N6 87.8(3) . 4_565 ?
N1 Cd1 O2 90.0(2) . . ?
N1 Cd1 O4 92.2(3) . 1_455 ?
N1 Cd1 O5 91.5(2) . 1_455 ?
N4 Cd1 C39 86.8(3) 4_475 1_455 ?
N4 Cd1 N1 178.3(3) 4_475 . ?
N4 Cd1 N6 93.5(3) 4_475 4_565 ?
N4 Cd1 O1 91.4(3) 4_475 . ?
N4 Cd1 O2 91.2(2) 4_475 . ?
N4 Cd1 O4 87.1(2) 4_475 1_455 ?
N4 Cd1 O5 86.9(2) 4_475 1_455 ?
N6 Cd1 C39 109.1(3) 4_565 1_455 ?
N6 Cd1 O2 81.5(2) 4_565 . ?
N6 Cd1 O4 82.6(2) 4_565 1_455 ?
N6 Cd1 O5 137.1(2) 4_565 1_455 ?
O1 Cd1 C39 116.8(3) . 1_455 ?
O1 Cd1 N1 88.3(3) . . ?
O1 Cd1 N6 134.0(3) . 4_565 ?
O1 Cd1 O2 52.7(2) . . ?
O1 Cd1 O4 143.4(2) . 1_455 ?
O1 Cd1 O5 88.8(2) . 1_455 ?
O2 Cd1 C39 169.3(3) . 1_455 ?
O4 Cd1 C39 26.6(2) 1_455 1_455 ?
O4 Cd1 O2 163.8(2) 1_455 . ?
O5 Cd1 C39 28.0(2) 1_455 1_455 ?
O5 Cd1 O2 141.4(2) 1_455 . ?
O5 Cd1 O4 54.6(2) 1_455 1_455 ?
C2 N1 Cd1 132.0(6) . . ?
C3 N1 C2 105.3(8) . . ?
C3 N1 Cd1 122.6(6) . . ?
C1 N2 C3 105.8(7) . . ?
C1 N2 C4 128.0(8) . . ?
C3 N2 C4 126.1(8) . . ?
C22 N3 C19 125.0(8) . . ?
C22 N3 C24 106.3(8) . . ?
C24 N3 C19 128.3(8) . . ?
C22 N4 C23 105.3(8) . . ?
C22 N4 Cd1 119.5(7) . 4_676 ?
C23 N4 Cd1 129.2(6) . 4_676 ?
C31 N5 C28 126.3(8) . . ?
C31 N5 C33 106.2(8) . . ?
C33 N5 C28 127.0(8) . . ?
C31 N6 C32 105.1(8) . . ?
C31 N6 Cd1 122.4(6) . 4_566 ?
C32 N6 Cd1 129.2(7) . 4_566 ?
C34 O1 Cd1 99.1(6) . . ?
C34 O2 Cd1 84.1(5) . . ?
C35 O3 C38 107.4(7) . . ?
C39 O4 Cd1 89.2(5) . 1_655 ?
C39 O5 Cd1 91.9(5) . 1_655 ?
N7 C41 C40 128(4) . . ?
N7 C41 O6 111(3) . . ?
O6 C41 C40 120(3) . . ?
C41 N7 C42 104(3) . . ?
C41 N7 C43 121(3) . . ?
C43 N7 C42 135(3) . . ?
N8 C45 C44 118(2) . . ?
N8 C45 O7 110(2) . . ?
O7 C45 C44 131.8(15) . . ?
C45 N8 C46 127(2) . . ?
C45 N8 C47 124(2) . . ?
C46 N8 C47 108(2) . . ?
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.078 0.384 0.337 14 3 ' '
2 0.078 0.116 0.837 14 3 ' '
3 0.125 0.500 0.007 6 2 ' '
4 0.125 0.000 0.507 6 2 ' '
5 0.875 0.000 0.493 6 2 ' '
6 0.875 0.500 0.993 6 2 ' '
7 0.922 0.884 0.163 14 3 ' '
8 0.922 0.616 0.663 14 3 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1589164'
_audit_update_record             
;
2018-05-03 deposited with the CCDC.
2018-05-07 downloaded from the CCDC.
;
_audit_creation_date             2018-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C156 H126 Cd5 Cl4 N26 O19, 4(C3 H7 N O)'
_chemical_formula_sum            'C168 H154 Cd5 Cl4 N30 O23'
_chemical_formula_weight         3665.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.0432(4)
_cell_length_b                   17.4458(3)
_cell_length_c                   26.3825(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.3592(19)
_cell_angle_gamma                90
_cell_volume                     9020.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34666
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.8340
_cell_measurement_theta_min      4.1960
_shelx_estimated_absorpt_T_max   0.330
_shelx_estimated_absorpt_T_min   0.281
_exptl_absorpt_coefficient_mu    5.485
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3640
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            81643
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         3.598
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  32.00   1.00    2.95    --  -37.16  38.00 -30.00   88
  2  ω   -104.00 -20.00   1.00    2.95    --  -37.16 -57.00-180.00   84
  3  ω    -54.00  30.00   1.00    2.95    --  -37.16  57.00  30.00   84
  4  ω   -106.00 -18.00   1.00    2.95    --  -37.16 -38.00  30.00   88
  5  ω    -91.00  -3.00   1.00    2.95    --  -37.16 126.00 120.00   88
  6  ω     24.00  91.00   1.00    2.95    --   37.16-126.00 -30.00   67
  7  ω     24.00  91.00   1.00    2.95    --   37.16-126.00   0.00   67
  8  ω     24.00  91.00   1.00    2.95    --   37.16-126.00-180.00   67
  9  ω     20.00 104.00   1.00    2.95    --   37.16  57.00-120.00   84
 10  ω     18.00 106.00   1.00    2.95    --   37.16  38.00   0.00   88
 11  ω     18.00 106.00   1.00    2.95    --   37.16  38.00 -60.00   88
 12  ω     41.00 116.00   1.00    2.00    --  110.47-112.00 -60.00   75
 13  ω     43.00 137.00   1.00    2.00    --  110.47 -77.00   0.00   94
 14  ω     40.00 149.00   1.00    2.00    --  110.47 -15.00 150.00  109
 15  ω     41.00 109.00   1.00    2.00    --  110.47 -95.00-180.00   68
 16  ω     92.00 177.00   1.00    2.00    --  110.47  61.00 -60.00   85
 17  ω     84.00 178.00   1.00    2.00    --  110.47  77.00   0.00   94
 18  ω     89.00 178.00   1.00    2.00    --  110.47  30.00 150.00   89
 19  ω     41.00 132.00   1.00    2.00    --  110.47 -30.00 -30.00   91
 20  ω     43.00 137.00   1.00    2.00    --  110.47 -77.00-120.00   94
 21  ω    -54.00 -19.00   1.00    2.95    --  -37.16  57.00  90.00   35
 22  ω    -54.00  30.00   1.00    2.95    --  -37.16  57.00 120.00   84
 23  ω     10.00 105.00   1.00    2.95    --   37.16  77.00   0.00   95
 24  ω     10.00 105.00   1.00    2.95    --   37.16  77.00 -90.00   95
 25  ω     10.00 105.00   1.00    2.95    --   37.16  77.00  60.00   95
 26  ω     10.00 105.00   1.00    2.95    --   37.16  77.00 150.00   95
 27  ω    -30.00  54.00   1.00    2.95    --   37.16 -57.00-180.00   84
 28  ω     20.00 104.00   1.00    2.95    --   37.16  57.00 150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13535
_reflns_number_total             16113
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.276
_refine_diff_density_min         -2.527
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1089
_refine_ls_number_reflns         16113
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0764
_refine_ls_restrained_S_all      1.058
_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)+(0.1318P)²+39.4084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2152
_refine_ls_wR_factor_ref         0.2235
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C56) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O11)
\\sim Ueq, Uanis(N16) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(C81) \\sim Ueq,
Uanis(C80) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C79)
\\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C54) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C54) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C10) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: Cd3(0.5) O9(0.5) C79(0.5) H79(0.5) C80(0.5) H80A(0.5) H80B(0.5)
 H80C(0.5) C81(0.5) H81A(0.5) H81B(0.5) H81C(0.5) N14(0.5) O11(0.5) C85(0.5)
 H85(0.5) C86(0.5) H86A(0.5) H86B(0.5) H86C(0.5) C87(0.5) H87A(0.5) H87B(0.5)
 H87C(0.5) N16(0.5) O13(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C13(H13),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C41(H41), C42(H42), C44(H44),
  C46(H46), C48(H48), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55),
 C56(H56), C57(H57), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
  C66(H66), C69(H69), C71(H71), C73(H73), C76(H76), C79(H79), C82(H82), C85(H85)
4.b Idealised Me refined as rotating group:
 C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C81(H81A,H81B,
 H81C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 1.0230(3) 0.4412(4) 1.1483(3) 0.0301(13) Uani 1 1 d . . . . .
H1 H 1.0152 0.4448 1.1106 0.036 Uiso 1 1 calc R . . . .
C2 C 1.0721(3) 0.4339(4) 1.2353(3) 0.0325(14) Uani 1 1 d . . . . .
H2 H 1.1066 0.4311 1.2705 0.039 Uiso 1 1 calc R . . . .
C3 C 1.0048(3) 0.4328(4) 1.2252(3) 0.0354(15) Uani 1 1 d . . . . .
H3 H 0.9832 0.4297 1.2511 0.043 Uiso 1 1 calc R . . . .
C4 C 0.9015(3) 0.4344(4) 1.1376(3) 0.0331(14) Uani 1 1 d . . . . .
C5 C 0.8554(4) 0.4642(5) 1.1585(3) 0.0471(19) Uani 1 1 d . . . . .
H5 H 0.8713 0.4868 1.1937 0.057 Uiso 1 1 calc R . . . .
C6 C 0.7860(4) 0.4614(5) 1.1283(3) 0.051(2) Uani 1 1 d . . . . .
H6 H 0.7547 0.4825 1.1429 0.061 Uiso 1 1 calc R . . . .
C7 C 0.7616(3) 0.4276(5) 1.0764(3) 0.0422(18) Uani 1 1 d . . . . .
C8 C 0.8100(4) 0.3968(6) 1.0579(3) 0.060(3) Uani 1 1 d . . . . .
H8 H 0.7950 0.3720 1.0235 0.072 Uiso 1 1 calc R . . . .
C9 C 0.8770(4) 0.4006(5) 1.0867(3) 0.052(2) Uani 1 1 d . . . . .
H9 H 0.9083 0.3798 1.0719 0.063 Uiso 1 1 calc R . . . .
C10 C 0.6873(3) 0.4182(5) 1.0448(3) 0.0419(17) Uani 1 1 d . U . . .
C11 C 0.6399(4) 0.4184(5) 1.0715(3) 0.048(2) Uani 1 1 d . . . . .
H11 H 0.6555 0.4286 1.1094 0.057 Uiso 1 1 calc R . . . .
C12 C 0.5713(3) 0.4039(5) 1.0435(3) 0.0418(18) Uani 1 1 d . . . . .
C13 C 0.5487(4) 0.3895(5) 0.9875(3) 0.0441(18) Uani 1 1 d . . . . .
H13 H 0.5021 0.3773 0.9682 0.053 Uiso 1 1 calc R . . . .
C14 C 0.5943(4) 0.3929(5) 0.9594(3) 0.0421(18) Uani 1 1 d . . . . .
C15 C 0.6633(4) 0.4068(5) 0.9894(3) 0.049(2) Uani 1 1 d . . . . .
H15 H 0.6946 0.4085 0.9710 0.058 Uiso 1 1 calc R . . . .
C16 C 0.5231(4) 0.3977(5) 1.0722(3) 0.0426(18) Uani 1 1 d . . . . .
C17 C 0.5456(4) 0.3749(5) 1.1273(3) 0.050(2) Uani 1 1 d . . . . .
H17 H 0.5928 0.3653 1.1462 0.060 Uiso 1 1 calc R . . . .
C18 C 0.5012(3) 0.3665(5) 1.1542(3) 0.0459(19) Uani 1 1 d . . . . .
H18 H 0.5179 0.3519 1.1915 0.055 Uiso 1 1 calc R . . . .
C19 C 0.4317(3) 0.3791(4) 1.1271(3) 0.0353(15) Uani 1 1 d . . . . .
C20 C 0.4083(3) 0.4039(5) 1.0734(3) 0.0417(17) Uani 1 1 d . . . . .
H20 H 0.3612 0.4141 1.0546 0.050 Uiso 1 1 calc R . . . .
C21 C 0.4550(4) 0.4137(5) 1.0474(3) 0.0450(18) Uani 1 1 d . . . . .
H21 H 0.4389 0.4323 1.0110 0.054 Uiso 1 1 calc R . . . .
C22 C 0.3921(3) 0.3115(4) 1.1941(3) 0.0333(14) Uani 1 1 d . . . . .
H22 H 0.4294 0.2775 1.2099 0.040 Uiso 1 1 calc R . . . .
C23 C 0.3354(3) 0.3165(4) 1.2059(3) 0.0302(13) Uani 1 1 d . . . . .
H23 H 0.3259 0.2857 1.2320 0.036 Uiso 1 1 calc R . . . .
C24 C 0.3244(3) 0.4013(4) 1.1435(3) 0.0293(13) Uani 1 1 d . . . . .
H24 H 0.3069 0.4410 1.1176 0.035 Uiso 1 1 calc R . . . .
C25 C 0.5688(4) 0.3785(5) 0.9002(3) 0.0445(18) Uani 1 1 d . . . . .
C26 C 0.5056(4) 0.4070(5) 0.8668(3) 0.0447(18) Uani 1 1 d . . . . .
H26 H 0.4799 0.4373 0.8823 0.054 Uiso 1 1 calc R . . . .
C27 C 0.4792(4) 0.3919(5) 0.8111(3) 0.0407(17) Uani 1 1 d . . . . .
H27 H 0.4354 0.4106 0.7891 0.049 Uiso 1 1 calc R . . . .
C28 C 0.5170(3) 0.3501(4) 0.7884(3) 0.0362(15) Uani 1 1 d . . . . .
C29 C 0.5816(4) 0.3246(5) 0.8200(3) 0.0474(19) Uani 1 1 d . . . . .
H29 H 0.6086 0.2983 0.8036 0.057 Uiso 1 1 calc R . . . .
C30 C 0.6067(3) 0.3375(5) 0.8753(3) 0.048(2) Uani 1 1 d . . . . .
H30 H 0.6504 0.3183 0.8969 0.057 Uiso 1 1 calc R . . . .
C31 C 0.4443(3) 0.3745(4) 0.6923(3) 0.0341(15) Uani 1 1 d . . . . .
H31 H 0.4254 0.4212 0.6989 0.041 Uiso 1 1 calc R . . . .
C32 C 0.4652(4) 0.2777(5) 0.6522(3) 0.0457(18) Uani 1 1 d . . . . .
H32 H 0.4639 0.2423 0.6245 0.055 Uiso 1 1 calc R . . . .
C33 C 0.5044(4) 0.2700(5) 0.7054(3) 0.0500(19) Uani 1 1 d . . . . .
H33 H 0.5353 0.2294 0.7216 0.060 Uiso 1 1 calc R . . . .
C34 C 1.1119(3) 0.3792(4) 1.0461(3) 0.0369(15) Uani 1 1 d . . . . .
H34 H 1.1364 0.4182 1.0359 0.044 Uiso 1 1 calc R . . . .
C35 C 1.0777(3) 0.3001(4) 1.0937(3) 0.0319(14) Uani 1 1 d . . . . .
H35 H 1.0744 0.2736 1.1241 0.038 Uiso 1 1 calc R . . . .
C36 C 1.0377(3) 0.2867(4) 1.0409(2) 0.0321(14) Uani 1 1 d . . . . .
H36 H 1.0021 0.2501 1.0276 0.039 Uiso 1 1 calc R . . . .
C37 C 1.0341(3) 0.3436(4) 0.9521(2) 0.0312(14) Uani 1 1 d . . . . .
C38 C 0.9682(3) 0.3203(5) 0.9221(3) 0.0412(17) Uani 1 1 d . . . . .
H38 H 0.9398 0.2997 0.9397 0.049 Uiso 1 1 calc R . . . .
C39 C 0.9444(3) 0.3278(5) 0.8658(3) 0.0388(17) Uani 1 1 d . . . . .
H39 H 0.8991 0.3119 0.8452 0.047 Uiso 1 1 calc R . . . .
C40 C 0.9837(3) 0.3573(4) 0.8387(2) 0.0297(13) Uani 1 1 d . . . . .
C41 C 1.0503(3) 0.3785(4) 0.8704(3) 0.0339(14) Uani 1 1 d . . . . .
H41 H 1.0795 0.3975 0.8530 0.041 Uiso 1 1 calc R . . . .
C42 C 1.0750(3) 0.3725(4) 0.9263(3) 0.0363(15) Uani 1 1 d . . . . .
H42 H 1.1203 0.3883 0.9470 0.044 Uiso 1 1 calc R . . . .
C43 C 0.9570(3) 0.3673(4) 0.7785(3) 0.0281(13) Uani 1 1 d . . . . .
C44 C 0.8882(3) 0.3822(3) 0.7490(2) 0.0240(12) Uani 1 1 d . . . . .
H44 H 0.8572 0.3850 0.7677 0.029 Uiso 1 1 calc R . . . .
C45 C 0.8638(4) 0.3930(4) 0.6928(3) 0.0321(14) Uani 1 1 d . . . . .
C46 C 0.9103(3) 0.3915(4) 0.6658(3) 0.0302(14) Uani 1 1 d . . . . .
H46 H 0.8945 0.4010 0.6278 0.036 Uiso 1 1 calc R . . . .
C47 C 0.9797(3) 0.3764(4) 0.6941(3) 0.0331(14) Uani 1 1 d . . . . .
C48 C 1.0027(3) 0.3647(4) 0.7506(2) 0.0316(14) Uani 1 1 d . . . . .
H48 H 1.0497 0.3549 0.7702 0.038 Uiso 1 1 calc R . . . .
C49 C 1.0291(3) 0.3715(5) 0.6657(3) 0.0386(16) Uani 1 1 d . . . . .
C50 C 1.0097(3) 0.3380(5) 0.6147(3) 0.0458(19) Uani 1 1 d . . . . .
H50 H 0.9640 0.3210 0.5973 0.055 Uiso 1 1 calc R . . . .
C51 C 1.0561(4) 0.3286(5) 0.5883(3) 0.052(2) Uani 1 1 d . . . . .
H51 H 1.0425 0.3047 0.5536 0.062 Uiso 1 1 calc R . . . .
C52 C 1.1220(4) 0.3548(5) 0.6137(3) 0.0436(18) Uani 1 1 d . U . . .
C53 C 1.1423(4) 0.3877(6) 0.6647(4) 0.061(3) Uani 1 1 d . . . . .
H53 H 1.1882 0.4040 0.6821 0.073 Uiso 1 1 calc R . . . .
C54 C 1.0971(4) 0.3969(5) 0.6906(4) 0.052(2) Uani 1 1 d . U . . .
H54 H 1.1116 0.4204 0.7255 0.062 Uiso 1 1 calc R . . . .
C55 C 1.1698(5) 0.2812(6) 0.5544(4) 0.075(3) Uani 1 1 d . U . . .
H55 H 1.1356 0.2429 0.5413 0.090 Uiso 1 1 calc R . . . .
C56 C 1.2273(5) 0.2877(6) 0.5432(4) 0.073(3) Uani 1 1 d . U . . .
H56 H 1.2412 0.2527 0.5216 0.087 Uiso 1 1 calc R . . . .
C57 C 1.2277(4) 0.3824(5) 0.5952(3) 0.0425(18) Uani 1 1 d . . . . .
H57 H 1.2405 0.4272 0.6171 0.051 Uiso 1 1 calc R . . . .
C58 C 0.7903(3) 0.4037(3) 0.6606(3) 0.0261(13) Uani 1 1 d . . . . .
C59 C 0.7428(3) 0.3639(4) 0.6756(2) 0.0292(13) Uani 1 1 d . . . . .
H59 H 0.7580 0.3342 0.7080 0.035 Uiso 1 1 calc R . . . .
C60 C 0.6729(3) 0.3663(4) 0.6441(2) 0.0289(13) Uani 1 1 d . . . . .
H60 H 0.6410 0.3378 0.6544 0.035 Uiso 1 1 calc R . . . .
C61 C 0.6516(3) 0.4116(3) 0.5976(3) 0.0269(13) Uani 1 1 d . . . . .
C62 C 0.6971(3) 0.4548(4) 0.5833(3) 0.0337(14) Uani 1 1 d . . . . .
H62 H 0.6813 0.4874 0.5524 0.040 Uiso 1 1 calc R . . . .
C63 C 0.7657(3) 0.4507(4) 0.6144(3) 0.0342(14) Uani 1 1 d . . . . .
H63 H 0.7970 0.4803 0.6043 0.041 Uiso 1 1 calc R . . . .
C64 C 0.5287(3) 0.4101(4) 0.5852(3) 0.0291(13) Uani 1 1 d . . . . .
H64 H 0.5358 0.4107 0.6229 0.035 Uiso 1 1 calc R . . . .
C65 C 0.4811(3) 0.4059(4) 0.4979(3) 0.0292(13) Uani 1 1 d . . . . .
H65 H 0.4472 0.4033 0.4624 0.035 Uiso 1 1 calc R . . . .
C66 C 0.5492(4) 0.4098(4) 0.5091(3) 0.0322(14) Uani 1 1 d . . . . .
H66 H 0.5716 0.4104 0.4836 0.039 Uiso 1 1 calc R . . . .
C67 C 0.3276(3) 0.3061(3) 0.4692(2) 0.0229(12) Uani 1 1 d . . . . .
C68 C 0.2980(3) 0.2653(3) 0.4151(2) 0.0208(11) Uani 1 1 d . . . . .
C69 C 0.2683(3) 0.3061(3) 0.3672(2) 0.0201(11) Uani 1 1 d . . . . .
H69 H 0.2659 0.3604 0.3686 0.024 Uiso 1 1 calc R . . . .
C70 C 0.2423(3) 0.2696(3) 0.3177(2) 0.0204(11) Uani 1 1 d . . . . .
C71 C 0.2458(3) 0.1895(3) 0.3160(2) 0.0204(11) Uani 1 1 d . . . . .
H71 H 0.2273 0.1637 0.2820 0.024 Uiso 1 1 calc R . . . .
C72 C 0.2764(3) 0.1470(3) 0.3637(2) 0.0221(12) Uani 1 1 d . . . . .
C73 C 0.3009(3) 0.1852(3) 0.4130(2) 0.0200(11) Uani 1 1 d . . . . .
H73 H 0.3198 0.1568 0.4458 0.024 Uiso 1 1 calc R . . . .
C74 C 0.2141(3) 0.3151(3) 0.2655(2) 0.0247(12) Uani 1 1 d . . . . .
C75 C 0.2855(3) 0.0624(3) 0.3609(2) 0.0268(13) Uani 1 1 d . . . . .
C76 C 0.5097(5) 0.5755(5) 0.6974(4) 0.060(2) Uani 1 1 d . . . . .
H76 H 0.4888 0.6166 0.6735 0.072 Uiso 1 1 calc R . . . .
C77 C 0.6007(5) 0.5860(5) 0.6635(4) 0.062(2) Uani 1 1 d . . . . .
H77A H 0.5724 0.6285 0.6433 0.093 Uiso 1 1 calc GR . . . .
H77B H 0.6057 0.5480 0.6379 0.093 Uiso 1 1 calc GR . . . .
H77C H 0.6458 0.6053 0.6863 0.093 Uiso 1 1 calc GR . . . .
C78 C 0.6057(4) 0.4891(5) 0.7353(3) 0.057(2) Uani 1 1 d . . . . .
H78A H 0.5889 0.4860 0.7653 0.086 Uiso 1 1 calc GR . . . .
H78B H 0.6547 0.5003 0.7499 0.086 Uiso 1 1 calc GR . . . .
H78C H 0.5979 0.4401 0.7159 0.086 Uiso 1 1 calc GR . . . .
Cd1 Cd 1.18859(2) 0.41342(2) 1.17704(2) 0.02066(13) Uani 1 1 d . . . . .
Cd2 Cd 0.36514(2) 0.39281(3) 0.56123(2) 0.03054(15) Uani 1 1 d . . . . .
Cd3 Cd 0.35249(6) 0.57409(7) 0.68215(6) 0.0582(3) Uani 0.5 1 d . . P . .
Cl1 Cl 0.35936(11) 0.53038(12) 0.58775(9) 0.0573(5) Uani 1 1 d . . . . .
N1 N 1.0842(3) 0.4396(3) 1.1873(2) 0.0295(11) Uani 1 1 d . . . . .
N2 N 0.9731(3) 0.4370(3) 1.1689(2) 0.0331(12) Uani 1 1 d . . . . .
N3 N 0.3851(3) 0.3660(3) 1.1540(2) 0.0322(12) Uani 1 1 d . . . . .
N4 N 0.2927(2) 0.3728(3) 1.1746(2) 0.0247(10) Uani 1 1 d . . . . .
N5 N 0.4908(3) 0.3325(3) 0.7315(2) 0.0336(12) Uani 1 1 d . . . . .
N6 N 0.4282(3) 0.3429(3) 0.6440(2) 0.0347(12) Uani 1 1 d . . . . .
N7 N 1.1234(2) 0.3577(3) 1.0965(2) 0.0289(11) Uani 1 1 d . . . . .
N8 N 1.0597(2) 0.3374(3) 1.0105(2) 0.0296(11) Uani 1 1 d . . . . .
N9 N 1.1708(3) 0.3411(4) 0.5884(3) 0.0492(17) Uani 1 1 d . . . . .
N10 N 1.2631(3) 0.3529(4) 0.5678(3) 0.0459(16) Uani 1 1 d . . . . .
N11 N 0.5794(3) 0.4128(3) 0.5654(2) 0.0270(11) Uani 1 1 d . . . . .
N12 N 0.4684(3) 0.4064(3) 0.5461(2) 0.0280(11) Uani 1 1 d . . . . .
N13 N 0.5691(3) 0.5510(4) 0.6973(3) 0.0478(16) Uani 1 1 d . . . . .
O1 O 0.3610(2) 0.2692(2) 0.51071(15) 0.0263(9) Uani 1 1 d . . . . .
O2 O 0.3144(2) 0.3773(2) 0.46931(17) 0.0270(9) Uani 1 1 d . . . . .
O3 O 0.2285(2) 0.3853(2) 0.26784(16) 0.0273(9) Uani 1 1 d . . . . .
O4 O 0.1791(2) 0.2816(2) 0.22250(16) 0.0309(9) Uani 1 1 d . . . . .
O5 O 0.2791(2) 0.0364(2) 0.31471(17) 0.0301(9) Uani 1 1 d . . . . .
O6 O 0.2994(3) 0.0222(3) 0.4028(2) 0.0490(13) Uani 1 1 d . . . . .
O7 O 0.4788(4) 0.5499(4) 0.7257(3) 0.079(2) Uani 1 1 d . . . . .
O8 O 0.3224(2) 0.4815(3) 0.7382(2) 0.0416(12) Uani 1 1 d . U . . .
O9 O 0.2382(7) 0.5848(9) 0.6343(5) 0.073(4) Uani 0.5 1 d . U P . .
O10 O 0.3765(3) 0.7083(3) 0.6940(3) 0.0607(16) Uani 1 1 d . . . . .
C79 C 0.6571(8) 0.8718(10) 0.2295(6) 0.050(4) Uani 0.5 1 d . U P . .
H79 H 0.6836 0.9090 0.2197 0.059 Uiso 0.5 1 calc R . P . .
C80 C 0.7657(8) 0.8209(11) 0.2890(7) 0.055(4) Uani 0.5 1 d . U P . .
H80A H 0.7798 0.8122 0.3283 0.082 Uiso 0.5 1 calc GR . P . .
H80B H 0.7803 0.8721 0.2825 0.082 Uiso 0.5 1 calc GR . P . .
H80C H 0.7866 0.7822 0.2731 0.082 Uiso 0.5 1 calc GR . P . .
C81 C 0.6584(8) 0.7622(10) 0.2816(9) 0.066(5) Uani 0.5 1 d . U P . .
H81A H 0.6094 0.7728 0.2653 0.099 Uiso 0.5 1 calc GR . P . .
H81B H 0.6731 0.7642 0.3213 0.099 Uiso 0.5 1 calc GR . P . .
H81C H 0.6676 0.7111 0.2705 0.099 Uiso 0.5 1 calc GR . P . .
N14 N 0.6932(5) 0.8155(6) 0.2645(4) 0.026(2) Uani 0.5 1 d . . P . .
O11 O 0.5952(7) 0.8802(9) 0.2093(5) 0.071(4) Uani 0.5 1 d . U P . .
C82 C 0.2134(6) 0.6341(9) 0.4925(4) 0.096(4) Uani 1 1 d . . . . .
H82 H 0.2407 0.5977 0.5179 0.116 Uiso 1 1 calc R . . . .
C83 C 0.2124(8) 0.7488(8) 0.4398(5) 0.117(5) Uani 1 1 d . . . . .
H83A H 0.2265 0.8015 0.4513 0.176 Uiso 1 1 calc GR . . . .
H83B H 0.1628 0.7445 0.4288 0.176 Uiso 1 1 calc GR . . . .
H83C H 0.2258 0.7355 0.4089 0.176 Uiso 1 1 calc GR . . . .
C84 C 0.3173(6) 0.7090(8) 0.5090(7) 0.117(5) Uani 1 1 d . U . . .
H84A H 0.3383 0.7110 0.4814 0.176 Uiso 1 1 calc GR . . . .
H84B H 0.3362 0.6658 0.5336 0.176 Uiso 1 1 calc GR . . . .
H84C H 0.3268 0.7569 0.5298 0.176 Uiso 1 1 calc GR . . . .
N15 N 0.2436(5) 0.6993(7) 0.4823(4) 0.099(3) Uani 1 1 d . . . . .
O12 O 0.1524(5) 0.6218(7) 0.4696(5) 0.142(4) Uani 1 1 d . U . . .
C85 C 0.0312(10) 0.3157(10) 0.4159(6) 0.058(5) Uani 0.5 1 d . . P . .
H85 H 0.0078 0.2876 0.3836 0.069 Uiso 0.5 1 calc R . P . .
C86 C 0.0846(9) 0.3830(11) 0.3649(7) 0.061(5) Uani 0.5 1 d . . P . .
H86A H 0.0572 0.3458 0.3379 0.091 Uiso 0.5 1 calc GR . P . .
H86B H 0.1330 0.3755 0.3711 0.091 Uiso 0.5 1 calc GR . P . .
H86C H 0.0710 0.4351 0.3513 0.091 Uiso 0.5 1 calc GR . P . .
C87 C 0.1094(15) 0.4235(15) 0.4576(9) 0.102(8) Uani 0.5 1 d . U P . .
H87A H 0.0797 0.4666 0.4577 0.153 Uiso 0.5 1 calc GR . P . .
H87B H 0.1510 0.4429 0.4534 0.153 Uiso 0.5 1 calc GR . P . .
H87C H 0.1216 0.3953 0.4919 0.153 Uiso 0.5 1 calc GR . P . .
N16 N 0.0741(8) 0.3729(10) 0.4127(6) 0.066(4) Uani 0.5 1 d . U P . .
O13 O 0.0204(10) 0.2977(9) 0.4572(6) 0.097(5) Uani 0.5 1 d . U 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
C1 N1 1.324(8) . ?
C1 N2 1.349(8) . ?
C2 C3 1.343(9) . ?
C2 N1 1.382(8) . ?
C3 N2 1.390(9) . ?
C4 C5 1.378(9) . ?
C4 C9 1.384(10) . ?
C4 N2 1.431(8) . ?
C5 C6 1.386(10) . ?
C6 C7 1.406(10) . ?
C7 C8 1.387(9) . ?
C7 C10 1.490(9) . ?
C8 C9 1.338(10) . ?
C10 C11 1.415(9) . ?
C10 C15 1.375(10) . ?
C11 C12 1.384(10) . ?
C12 C13 1.400(9) . ?
C12 C16 1.476(9) . ?
C13 C14 1.411(10) . ?
C14 C15 1.400(10) . ?
C14 C25 1.476(10) . ?
C16 C17 1.411(10) . ?
C16 C21 1.370(10) . ?
C17 C18 1.373(9) . ?
C18 C19 1.392(9) . ?
C19 C20 1.389(10) . ?
C19 N3 1.423(8) . ?
C20 C21 1.400(10) . ?
C22 C23 1.340(9) . ?
C22 N3 1.390(8) . ?
C23 N4 1.383(8) . ?
C24 N3 1.352(8) . ?
C24 N4 1.328(8) . ?
C25 C26 1.392(10) . ?
C25 C30 1.401(10) . ?
C26 C27 1.394(10) . ?
C27 C28 1.367(9) . ?
C28 C29 1.384(10) . ?
C28 N5 1.431(8) . ?
C29 C30 1.376(10) . ?
C31 N5 1.353(9) . ?
C31 N6 1.315(8) . ?
C32 C33 1.351(11) . ?
C32 N6 1.351(10) . ?
C33 N5 1.375(9) . ?
C34 N7 1.316(8) . ?
C34 N8 1.368(8) . ?
C35 C36 1.360(9) . ?
C35 N7 1.375(8) . ?
C36 N8 1.381(8) . ?
C37 C38 1.384(9) . ?
C37 C42 1.373(9) . ?
C37 N8 1.439(8) . ?
C38 C39 1.391(9) . ?
C39 C40 1.374(9) . ?
C40 C41 1.396(9) . ?
C40 C43 1.490(9) . ?
C41 C42 1.377(9) . ?
C43 C44 1.397(8) . ?
C43 C48 1.409(8) . ?
C44 C45 1.394(9) . ?
C45 C46 1.405(9) . ?
C45 C58 1.480(9) . ?
C46 C47 1.402(9) . ?
C47 C48 1.403(9) . ?
C47 C49 1.488(8) . ?
C49 C50 1.384(9) . ?
C49 C54 1.412(10) . ?
C50 C51 1.400(9) . ?
C51 C52 1.379(10) . ?
C52 C53 1.380(10) . ?
C52 N9 1.435(8) . ?
C53 C54 1.368(10) . ?
C55 C56 1.351(11) . ?
C55 N9 1.372(11) . ?
C56 N10 1.389(10) . ?
C57 N9 1.351(9) . ?
C57 N10 1.319(8) . ?
C58 C59 1.389(8) . ?
C58 C63 1.402(9) . ?
C59 C60 1.401(8) . ?
C60 C61 1.390(9) . ?
C61 C62 1.375(8) . ?
C61 N11 1.445(8) . ?
C62 C63 1.379(9) . ?
C64 N11 1.347(8) . ?
C64 N12 1.314(8) . ?
C65 C66 1.354(9) . ?
C65 N12 1.394(8) . ?
C66 N11 1.390(8) . ?
C67 C68 1.512(7) . ?
C67 Cd2 2.722(6) . ?
C67 O1 1.244(7) . ?
C67 O2 1.273(7) . ?
C68 C69 1.384(8) . ?
C68 C73 1.401(8) . ?
C69 C70 1.374(8) . ?
C70 C71 1.402(8) . ?
C70 C74 1.510(8) . ?
C71 C72 1.401(8) . ?
C72 C73 1.383(8) . ?
C72 C75 1.493(8) . ?
C74 O3 1.259(7) . ?
C74 O4 1.249(7) . ?
C75 O5 1.260(7) . ?
C75 O6 1.251(8) . ?
C76 N13 1.321(11) . ?
C76 O7 1.238(10) . ?
C77 N13 1.430(10) . ?
C78 N13 1.485(11) . ?
Cd1 N1 2.354(5) . ?
Cd1 N4 2.325(5) 1_655 ?
Cd1 N7 2.284(5) . ?
Cd1 O3 2.284(4) 1_656 ?
Cd1 O4 2.634(4) 1_656 ?
Cd1 O5 2.237(4) 2_656 ?
Cd2 Cl1 2.5152(19) . ?
Cd2 N6 2.274(6) . ?
Cd2 N10 2.322(5) 1_455 ?
Cd2 N12 2.359(5) . ?
Cd2 O1 2.519(4) . ?
Cd2 O2 2.282(4) . ?
Cd3 Cl1 2.658(2) . ?
Cd3 O7 2.517(7) . ?
Cd3 O8 2.425(5) . ?
Cd3 O9 2.281(15) . ?
Cd3 O10 2.392(5) . ?
N4 Cd1 2.325(5) 1_455 ?
N10 Cd2 2.322(5) 1_655 ?
O3 Cd1 2.284(4) 1_454 ?
O4 Cd1 2.634(4) 1_454 ?
O5 Cd1 2.237(4) 2_646 ?
C79 N14 1.373(19) . ?
C79 O11 1.223(19) . ?
C80 N14 1.427(17) . ?
C81 N14 1.358(17) . ?
C82 N15 1.376(15) . ?
C82 O12 1.224(13) . ?
C83 N15 1.378(14) . ?
C84 N15 1.460(14) . ?
C85 N16 1.37(2) . ?
C85 O13 1.233(18) . ?
C86 N16 1.37(2) . ?
C87 N16 1.45(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 111.4(6) . . ?
C3 C2 N1 110.6(6) . . ?
C2 C3 N2 105.8(6) . . ?
C5 C4 C9 118.8(6) . . ?
C5 C4 N2 120.2(6) . . ?
C9 C4 N2 120.9(6) . . ?
C4 C5 C6 120.2(7) . . ?
C5 C6 C7 120.6(6) . . ?
C6 C7 C10 121.9(6) . . ?
C8 C7 C6 116.7(6) . . ?
C8 C7 C10 121.1(7) . . ?
C9 C8 C7 122.6(7) . . ?
C8 C9 C4 120.9(7) . . ?
C11 C10 C7 120.5(6) . . ?
C15 C10 C7 120.9(6) . . ?
C15 C10 C11 118.5(7) . . ?
C12 C11 C10 121.4(7) . . ?
C11 C12 C13 118.9(6) . . ?
C11 C12 C16 121.2(6) . . ?
C13 C12 C16 119.7(6) . . ?
C12 C13 C14 120.8(7) . . ?
C13 C14 C25 119.6(6) . . ?
C15 C14 C13 118.3(7) . . ?
C15 C14 C25 122.0(6) . . ?
C10 C15 C14 122.0(7) . . ?
C17 C16 C12 120.9(6) . . ?
C21 C16 C12 122.3(7) . . ?
C21 C16 C17 116.8(6) . . ?
C18 C17 C16 121.8(6) . . ?
C17 C18 C19 120.2(7) . . ?
C18 C19 N3 120.2(6) . . ?
C20 C19 C18 119.3(6) . . ?
C20 C19 N3 120.4(6) . . ?
C19 C20 C21 119.2(6) . . ?
C16 C21 C20 122.6(7) . . ?
C23 C22 N3 106.0(5) . . ?
C22 C23 N4 110.4(6) . . ?
N4 C24 N3 110.7(6) . . ?
C26 C25 C14 120.2(7) . . ?
C26 C25 C30 117.4(7) . . ?
C30 C25 C14 122.3(6) . . ?
C25 C26 C27 121.5(7) . . ?
C28 C27 C26 119.4(7) . . ?
C27 C28 C29 120.5(6) . . ?
C27 C28 N5 120.7(6) . . ?
C29 C28 N5 118.8(6) . . ?
C30 C29 C28 120.0(7) . . ?
C29 C30 C25 121.1(7) . . ?
N6 C31 N5 112.0(6) . . ?
C33 C32 N6 110.5(7) . . ?
C32 C33 N5 106.3(7) . . ?
N7 C34 N8 110.4(6) . . ?
C36 C35 N7 109.9(6) . . ?
C35 C36 N8 105.8(5) . . ?
C38 C37 N8 119.7(6) . . ?
C42 C37 C38 120.3(6) . . ?
C42 C37 N8 120.0(6) . . ?
C37 C38 C39 118.5(6) . . ?
C40 C39 C38 122.7(6) . . ?
C39 C40 C41 116.8(6) . . ?
C39 C40 C43 122.3(5) . . ?
C41 C40 C43 120.9(5) . . ?
C42 C41 C40 121.7(6) . . ?
C37 C42 C41 119.9(6) . . ?
C44 C43 C40 121.8(5) . . ?
C44 C43 C48 118.8(6) . . ?
C48 C43 C40 119.4(5) . . ?
C45 C44 C43 121.5(5) . . ?
C44 C45 C46 118.9(6) . . ?
C44 C45 C58 122.0(6) . . ?
C46 C45 C58 119.1(6) . . ?
C47 C46 C45 121.1(6) . . ?
C46 C47 C48 118.8(6) . . ?
C46 C47 C49 121.7(6) . . ?
C48 C47 C49 119.6(6) . . ?
C47 C48 C43 120.9(6) . . ?
C50 C49 C47 120.1(6) . . ?
C50 C49 C54 118.3(6) . . ?
C54 C49 C47 121.5(6) . . ?
C49 C50 C51 121.4(6) . . ?
C52 C51 C50 118.6(6) . . ?
C51 C52 C53 120.7(6) . . ?
C51 C52 N9 118.8(6) . . ?
C53 C52 N9 120.2(6) . . ?
C54 C53 C52 120.8(7) . . ?
C53 C54 C49 120.1(8) . . ?
C56 C55 N9 106.1(8) . . ?
C55 C56 N10 110.1(8) . . ?
N10 C57 N9 111.7(6) . . ?
C59 C58 C45 119.0(6) . . ?
C59 C58 C63 117.6(6) . . ?
C63 C58 C45 123.5(5) . . ?
C58 C59 C60 121.7(6) . . ?
C61 C60 C59 118.2(5) . . ?
C60 C61 N11 117.3(5) . . ?
C62 C61 C60 121.4(6) . . ?
C62 C61 N11 121.3(6) . . ?
C61 C62 C63 119.4(6) . . ?
C62 C63 C58 121.6(6) . . ?
N12 C64 N11 112.0(6) . . ?
C66 C65 N12 109.9(6) . . ?
C65 C66 N11 105.7(5) . . ?
C68 C67 Cd2 171.8(4) . . ?
O1 C67 C68 119.7(5) . . ?
O1 C67 Cd2 67.3(3) . . ?
O1 C67 O2 123.8(5) . . ?
O2 C67 C68 116.5(5) . . ?
O2 C67 Cd2 56.5(3) . . ?
C69 C68 C67 120.9(5) . . ?
C69 C68 C73 119.3(5) . . ?
C73 C68 C67 119.8(5) . . ?
C70 C69 C68 121.3(5) . . ?
C69 C70 C71 119.0(5) . . ?
C69 C70 C74 120.7(5) . . ?
C71 C70 C74 120.2(5) . . ?
C72 C71 C70 120.8(5) . . ?
C71 C72 C75 120.2(5) . . ?
C73 C72 C71 118.8(5) . . ?
C73 C72 C75 120.9(5) . . ?
C72 C73 C68 120.7(5) . . ?
O3 C74 C70 117.3(5) . . ?
O4 C74 C70 119.2(5) . . ?
O4 C74 O3 123.4(5) . . ?
O5 C75 C72 115.8(5) . . ?
O6 C75 C72 120.1(5) . . ?
O6 C75 O5 124.1(6) . . ?
O7 C76 N13 126.0(10) . . ?
N1 Cd1 O4 83.57(16) . 1_656 ?
N4 Cd1 N1 171.99(18) 1_655 . ?
N4 Cd1 O4 88.56(16) 1_655 1_656 ?
N7 Cd1 N1 85.45(18) . . ?
N7 Cd1 N4 95.55(17) . 1_655 ?
N7 Cd1 O3 138.66(17) . 1_656 ?
N7 Cd1 O4 86.13(16) . 1_656 ?
O3 Cd1 N1 85.54(17) 1_656 . ?
O3 Cd1 N4 88.51(16) 1_656 1_655 ?
O3 Cd1 O4 52.78(14) 1_656 1_656 ?
O5 Cd1 N1 93.80(17) 2_656 . ?
O5 Cd1 N4 92.24(16) 2_656 1_655 ?
O5 Cd1 N7 123.85(17) 2_656 . ?
O5 Cd1 O3 96.95(15) 2_656 1_656 ?
O5 Cd1 O4 149.71(14) 2_656 1_656 ?
Cl1 Cd2 C67 138.64(13) . . ?
Cl1 Cd2 O1 165.42(11) . . ?
N6 Cd2 C67 121.47(19) . . ?
N6 Cd2 Cl1 99.69(15) . . ?
N6 Cd2 N10 92.6(2) . 1_455 ?
N6 Cd2 N12 87.11(18) . . ?
N6 Cd2 O1 94.37(17) . . ?
N6 Cd2 O2 149.13(17) . . ?
N10 Cd2 C67 85.66(18) 1_455 . ?
N10 Cd2 Cl1 97.22(17) 1_455 . ?
N10 Cd2 N12 167.4(2) 1_455 . ?
N10 Cd2 O1 85.89(17) 1_455 . ?
N12 Cd2 C67 83.74(17) . . ?
N12 Cd2 Cl1 95.26(14) . . ?
N12 Cd2 O1 81.56(16) . . ?
O1 Cd2 C67 27.10(15) . . ?
O2 Cd2 C67 27.74(16) . . ?
O2 Cd2 Cl1 110.93(12) . . ?
O2 Cd2 N10 87.51(18) . 1_455 ?
O2 Cd2 N12 86.29(17) . . ?
O2 Cd2 O1 54.82(13) . . ?
O7 Cd3 Cl1 88.32(17) . . ?
O8 Cd3 Cl1 119.74(14) . . ?
O8 Cd3 O7 94.4(2) . . ?
O9 Cd3 Cl1 84.9(3) . . ?
O9 Cd3 O7 172.5(4) . . ?
O9 Cd3 O8 86.3(4) . . ?
O9 Cd3 O10 97.0(4) . . ?
O10 Cd3 Cl1 108.81(17) . . ?
O10 Cd3 O7 88.1(2) . . ?
O10 Cd3 O8 131.4(2) . . ?
Cd2 Cl1 Cd3 123.99(10) . . ?
C1 N1 C2 105.2(5) . . ?
C1 N1 Cd1 126.8(4) . . ?
C2 N1 Cd1 125.6(4) . . ?
C1 N2 C3 107.0(5) . . ?
C1 N2 C4 125.5(5) . . ?
C3 N2 C4 127.5(5) . . ?
C22 N3 C19 126.0(5) . . ?
C24 N3 C19 126.6(6) . . ?
C24 N3 C22 107.3(5) . . ?
C23 N4 Cd1 127.9(4) . 1_455 ?
C24 N4 C23 105.7(5) . . ?
C24 N4 Cd1 126.4(4) . 1_455 ?
C31 N5 C28 125.6(6) . . ?
C31 N5 C33 105.7(6) . . ?
C33 N5 C28 128.7(6) . . ?
C31 N6 C32 105.4(6) . . ?
C31 N6 Cd2 128.7(5) . . ?
C32 N6 Cd2 125.3(4) . . ?
C34 N7 C35 106.6(5) . . ?
C34 N7 Cd1 130.2(5) . . ?
C35 N7 Cd1 122.2(4) . . ?
C34 N8 C36 107.3(5) . . ?
C34 N8 C37 126.1(5) . . ?
C36 N8 C37 126.6(5) . . ?
C55 N9 C52 126.0(6) . . ?
C57 N9 C52 126.7(6) . . ?
C57 N9 C55 107.2(6) . . ?
C56 N10 Cd2 124.7(5) . 1_655 ?
C57 N10 C56 104.9(6) . . ?
C57 N10 Cd2 130.4(5) . 1_655 ?
C64 N11 C61 125.7(5) . . ?
C64 N11 C66 107.1(5) . . ?
C66 N11 C61 126.9(5) . . ?
C64 N12 C65 105.3(5) . . ?
C64 N12 Cd2 124.0(4) . . ?
C65 N12 Cd2 130.5(4) . . ?
C76 N13 C77 121.2(8) . . ?
C76 N13 C78 119.6(7) . . ?
C77 N13 C78 119.1(7) . . ?
C67 O1 Cd2 85.6(3) . . ?
C67 O2 Cd2 95.7(3) . . ?
C74 O3 Cd1 99.6(4) . 1_454 ?
C74 O4 Cd1 83.6(3) . 1_454 ?
C75 O5 Cd1 109.3(4) . 2_646 ?
C76 O7 Cd3 111.3(7) . . ?
O11 C79 N14 128.2(15) . . ?
C79 N14 C80 119.6(12) . . ?
C81 N14 C79 118.8(13) . . ?
C81 N14 C80 120.7(13) . . ?
O12 C82 N15 121.7(13) . . ?
C82 N15 C83 124.0(11) . . ?
C82 N15 C84 119.2(10) . . ?
C83 N15 C84 115.2(11) . . ?
O13 C85 N16 125.3(17) . . ?
C85 N16 C87 123.2(16) . . ?
C86 N16 C85 118.8(15) . . ?
C86 N16 C87 117.9(17) . . ?
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 465 130 ' '
2 0.500 0.000 0.500 43 9 ' '
3 1.000 0.500 0.500 465 130 ' '
4 1.000 0.500 0.000 43 9 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1589163'
_audit_update_record             
;
2018-05-03 deposited with the CCDC.
2018-05-07 downloaded from the CCDC.
;
_audit_creation_date             2018-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C75 H51 Cd2 Cl N12 O6, 2(C3 H7 N O), Cl, 2(H O)'
_chemical_formula_sum            'C81 H69 Cd2 Cl2 N14 O10'
_chemical_formula_weight         1694.23
_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'
Cl Cl 0.3639 0.7018 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.0221(5)
_cell_length_b                   17.4201(5)
_cell_length_c                   26.3666(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.047(3)
_cell_angle_gamma                90
_cell_volume                     9011.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16692
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.5880
_cell_measurement_theta_min      4.2000
_shelx_estimated_absorpt_T_max   0.336
_shelx_estimated_absorpt_T_min   0.308
_exptl_absorpt_coefficient_mu    4.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3444
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40496
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.440
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00 -13.00   1.00    1.44    --  -37.03 -77.00-120.00   43
  2  ω     48.00  75.00   1.00    1.44    --   37.03-126.00  30.00   27
  3  ω     24.00  75.00   1.00    1.44    --   37.03 -99.00 120.00   51
  4  ω     44.00 114.00   1.00    3.00    --  110.47 -61.00 120.00   70
  5  ω     41.00 116.00   1.00    3.00    --  110.47-112.00  30.00   75
  6  ω     86.00 117.00   1.00    3.00    --  110.47 -61.00 -60.00   31
  7  ω     67.00 113.00   1.00    3.00    --  110.47-112.00 -90.00   46
  8  ω     47.00  74.00   1.00    3.00    --  110.47 -61.00 -60.00   27
  9  ω     43.00 129.00   1.00    3.00    --  110.47 -30.00-180.00   86
 10  ω     96.00 178.00   1.00    3.00    --  110.47  30.00-120.00   82
 11  ω    124.00 177.00   1.00    3.00    --  110.47  61.00 -90.00   53
 12  ω    140.00 178.00   1.00    3.00    --  110.47 112.00 -90.00   38
 13  ω    116.00 171.00   1.00    3.00    --  110.47 112.00-180.00   55
 14  ω    101.00 132.00   1.00    3.00    --  110.47 112.00 -90.00   31
 15  ω     74.00 105.00   1.00    1.44    --   37.03  77.00 -30.00   31
 16  ω     29.00  56.00   1.00    1.44    --   37.03  77.00 -30.00   27
 17  ω     11.00 105.00   1.00    1.44    --   37.03  77.00-120.00   94
 18  ω    -12.00  16.00   1.00    1.44    --  -37.03  57.00 -60.00   28
 19  ω    -46.00 -14.00   1.00    1.44    --  -37.03  57.00 -60.00   32
 20  ω    -84.00  -7.00   1.00    1.44    --  -37.03 126.00  30.00   77
 21  ω     27.00  97.00   1.00    1.44    --   37.03  57.00 150.00   70
 22  ω   -105.00 -78.00   1.00    1.44    --  -37.03 -77.00-120.00   27
 23  ω   -105.00 -80.00   1.00    1.44    --  -37.03-150.00 -61.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13687
_reflns_number_total             16038
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.503
_refine_diff_density_min         -1.925
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1086
_refine_ls_number_reflns         16038
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0768
_refine_ls_restrained_S_all      1.072
_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)+(0.1255P)²+35.6512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2166
_refine_ls_wR_factor_ref         0.2256
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H14-O14
 0.84 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C91) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(N18)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C93) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C85)
\\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(O8) \\sim Ueq,
Uanis(C87) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C82) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N14) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(O9)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C79(0.5) H79(0.5) C80(0.5) H80A(0.5) H80B(0.5) H80C(0.5) C81(0.5)
 H81A(0.5) H81B(0.5) H81C(0.5) N14(0.5) O8(0.5) C82(0.5) H82(0.5) C83(0.5)
 H83A(0.5) H83B(0.5) H83C(0.5) C84(0.5) H84A(0.5) H84B(0.5) H84C(0.5) N15(0.5)
 O9(0.5) C85(0.5) H85A(0.5) H85B(0.5) H85C(0.5) C86(0.5) H86A(0.5) H86B(0.5)
 H86C(0.5) C87(0.5) H87(0.5) N16(0.5) O10(0.5) C91(0.5) H91A(0.5) H91B(0.5)
 H91C(0.5) C92(0.5) H92A(0.5) H92B(0.5) H92C(0.5) C93(0.5) H93(0.5) N18(0.5)
 O12(0.5)
5.a Free rotating group:
 O13(H13A), O14(H14)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C13(H13),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C41(H41), C42(H42), C44(H44),
  C46(H46), C48(H48), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55),
 C56(H56), C57(H57), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
  C66(H66), C69(H69), C71(H71), C73(H73), C79(H79), C82(H82), C87(H87), C93(H93)
5.c Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C84(H84A,H84B,
 H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C91(H91A,H91B,H91C), C92(H92A,
 H92B,H92C)
;
_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
C1 C 0.1130(3) 0.6192(4) 1.0469(3) 0.0377(14) Uani 1 1 d . . . . .
H1 H 0.1369 0.5794 1.0366 0.045 Uiso 1 1 calc R . . . .
C2 C 0.0801(3) 0.6999(4) 1.0941(2) 0.0370(14) Uani 1 1 d . . . . .
H2 H 0.0779 0.7277 1.1244 0.044 Uiso 1 1 calc R . . . .
C3 C 0.0393(4) 0.7125(4) 1.0419(3) 0.0407(15) Uani 1 1 d . . . . .
H3 H 0.0032 0.7487 1.0289 0.049 Uiso 1 1 calc R . . . .
C4 C 0.0355(3) 0.6557(4) 0.9534(2) 0.0348(14) Uani 1 1 d . . . . .
C5 C -0.0305(3) 0.6766(5) 0.9236(3) 0.0430(16) Uani 1 1 d . . . . .
H5 H -0.0594 0.6956 0.9414 0.052 Uiso 1 1 calc R . . . .
C6 C -0.0549(3) 0.6698(5) 0.8674(3) 0.0420(16) Uani 1 1 d . . . . .
H6 H -0.1006 0.6840 0.8471 0.050 Uiso 1 1 calc R . . . .
C7 C -0.0138(3) 0.6424(4) 0.8399(2) 0.0328(13) Uani 1 1 d . . . . .
C8 C 0.0530(3) 0.6215(4) 0.8715(3) 0.0402(15) Uani 1 1 d . . . . .
H8 H 0.0822 0.6028 0.8539 0.048 Uiso 1 1 calc R . . . .
C9 C 0.0777(4) 0.6273(5) 0.9271(3) 0.0434(16) Uani 1 1 d . . . . .
H9 H 0.1231 0.6121 0.9475 0.052 Uiso 1 1 calc R . . . .
C10 C -0.0408(3) 0.6324(4) 0.7800(2) 0.0319(13) Uani 1 1 d . . . . .
C11 C -0.1098(3) 0.6172(4) 0.7501(2) 0.0313(13) Uani 1 1 d . . . . .
H11 H -0.1414 0.6144 0.7683 0.038 Uiso 1 1 calc R . . . .
C12 C -0.1322(3) 0.6062(4) 0.6943(2) 0.0320(13) Uani 1 1 d . . . . .
C13 C -0.0862(3) 0.6086(4) 0.6675(3) 0.0365(14) Uani 1 1 d . . . . .
H13 H -0.1020 0.6006 0.6293 0.044 Uiso 1 1 calc R . . . .
C14 C -0.0168(3) 0.6227(4) 0.6956(3) 0.0371(14) Uani 1 1 d . . . . .
C15 C 0.0051(3) 0.6351(4) 0.7521(2) 0.0344(13) Uani 1 1 d . . . . .
H15 H 0.0518 0.6456 0.7718 0.041 Uiso 1 1 calc R . . . .
C16 C -0.2070(3) 0.5957(4) 0.6623(2) 0.0318(13) Uani 1 1 d . . . . .
C17 C -0.2550(3) 0.6354(4) 0.6770(2) 0.0357(14) Uani 1 1 d . . . . .
H17 H -0.2401 0.6654 0.7093 0.043 Uiso 1 1 calc R . . . .
C18 C -0.3237(3) 0.6328(4) 0.6463(3) 0.0378(14) Uani 1 1 d . . . . .
H18 H -0.3555 0.6611 0.6569 0.045 Uiso 1 1 calc R . . . .
C19 C -0.3457(3) 0.5885(4) 0.5999(2) 0.0325(13) Uani 1 1 d . . . . .
C20 C -0.3007(3) 0.5445(4) 0.5849(3) 0.0410(15) Uani 1 1 d . . . . .
H20 H -0.3166 0.5118 0.5540 0.049 Uiso 1 1 calc R . . . .
C21 C -0.2310(3) 0.5492(4) 0.6163(3) 0.0416(15) Uani 1 1 d . . . . .
H21 H -0.1994 0.5201 0.6060 0.050 Uiso 1 1 calc R . . . .
C22 C -0.4679(3) 0.5905(4) 0.5867(3) 0.0343(14) Uani 1 1 d . . . . .
H22 H -0.4614 0.5903 0.6243 0.041 Uiso 1 1 calc R . . . .
C23 C -0.5156(3) 0.5940(4) 0.4997(3) 0.0356(14) Uani 1 1 d . . . . .
H23 H -0.5494 0.5972 0.4643 0.043 Uiso 1 1 calc R . . . .
C24 C -0.4469(4) 0.5890(4) 0.5107(3) 0.0395(15) Uani 1 1 d . . . . .
H24 H -0.4246 0.5871 0.4852 0.047 Uiso 1 1 calc R . . . .
C25 C 0.0318(4) 0.6286(5) 0.6672(3) 0.0446(16) Uani 1 1 d . . . . .
C26 C 0.0132(4) 0.6630(5) 0.6164(3) 0.051(2) Uani 1 1 d . . . . .
H26 H -0.0321 0.6815 0.5997 0.061 Uiso 1 1 calc R . . . .
C27 C 0.0581(4) 0.6711(5) 0.5894(3) 0.054(2) Uani 1 1 d . . . . .
H27 H 0.0437 0.6928 0.5539 0.065 Uiso 1 1 calc R . . . .
C28 C 0.1253(4) 0.6468(5) 0.6154(3) 0.0485(18) Uani 1 1 d . . . . .
C29 C 0.1456(4) 0.6123(6) 0.6656(3) 0.059(2) Uani 1 1 d . . . . .
H29 H 0.1913 0.5953 0.6827 0.071 Uiso 1 1 calc R . . . .
C30 C 0.0983(4) 0.6026(6) 0.6912(4) 0.059(2) Uani 1 1 d . . . . .
H30 H 0.1119 0.5778 0.7256 0.070 Uiso 1 1 calc R . . . .
C31 C 0.1737(5) 0.7204(7) 0.5564(5) 0.080(3) Uani 1 1 d . U . . .
H31 H 0.1407 0.7603 0.5449 0.096 Uiso 1 1 calc R . . . .
C32 C 0.2302(5) 0.7120(6) 0.5433(4) 0.077(3) Uani 1 1 d . U . . .
H32 H 0.2432 0.7456 0.5203 0.092 Uiso 1 1 calc R . . . .
C33 C 0.2306(4) 0.6182(5) 0.5957(3) 0.0475(18) Uani 1 1 d . . . . .
H33 H 0.2433 0.5731 0.6172 0.057 Uiso 1 1 calc R . . . .
C34 C 0.3947(3) 0.6895(4) 1.1941(3) 0.0387(14) Uani 1 1 d . . . . .
H34 H 0.4321 0.7233 1.2098 0.046 Uiso 1 1 calc R . . . .
C35 C 0.3367(3) 0.6840(4) 1.2058(2) 0.0336(13) Uani 1 1 d . . . . .
H35 H 0.3273 0.7147 1.2321 0.040 Uiso 1 1 calc R . . . .
C36 C 0.3252(3) 0.6002(4) 1.1435(3) 0.0340(13) Uani 1 1 d . . . . .
H36 H 0.3073 0.5611 1.1172 0.041 Uiso 1 1 calc R . . . .
C37 C 0.4340(3) 0.6211(4) 1.1269(3) 0.0398(15) Uani 1 1 d . . . . .
C38 C 0.4105(4) 0.5976(5) 1.0732(3) 0.0479(18) Uani 1 1 d . . . . .
H38 H 0.3632 0.5891 1.0543 0.058 Uiso 1 1 calc R . . . .
C39 C 0.4568(4) 0.5867(5) 1.0474(3) 0.0517(19) Uani 1 1 d . . . . .
H39 H 0.4408 0.5681 1.0111 0.062 Uiso 1 1 calc R . . . .
C40 C 0.5259(4) 0.6021(5) 1.0731(3) 0.0451(17) Uani 1 1 d . . . . .
C41 C 0.5482(4) 0.6243(5) 1.1272(3) 0.051(2) Uani 1 1 d . . . . .
H41 H 0.5953 0.6337 1.1460 0.061 Uiso 1 1 calc R . . . .
C42 C 0.5028(3) 0.6331(5) 1.1546(3) 0.0494(19) Uani 1 1 d . . . . .
H42 H 0.5191 0.6472 1.1918 0.059 Uiso 1 1 calc R . . . .
C43 C 0.5742(4) 0.5953(5) 1.0438(3) 0.0467(18) Uani 1 1 d . . . . .
C44 C 0.5515(4) 0.6092(5) 0.9875(3) 0.0476(18) Uani 1 1 d . . . . .
H44 H 0.5049 0.6211 0.9682 0.057 Uiso 1 1 calc R . . . .
C45 C 0.5973(4) 0.6057(5) 0.9596(3) 0.0469(18) Uani 1 1 d . . . . .
C46 C 0.6658(4) 0.5905(5) 0.9883(3) 0.053(2) Uani 1 1 d . . . . .
H46 H 0.6966 0.5874 0.9694 0.063 Uiso 1 1 calc R . . . .
C47 C 0.6901(4) 0.5797(6) 1.0455(3) 0.053(2) Uani 1 1 d . . . . .
C48 C 0.6426(4) 0.5811(5) 1.0717(3) 0.0494(19) Uani 1 1 d . . . . .
H48 H 0.6579 0.5720 1.1097 0.059 Uiso 1 1 calc R . . . .
C49 C 0.5712(4) 0.6188(5) 0.9003(3) 0.0489(18) Uani 1 1 d . . . . .
C50 C 0.5082(4) 0.5922(5) 0.8668(3) 0.0486(18) Uani 1 1 d . . . . .
H50 H 0.4821 0.5626 0.8825 0.058 Uiso 1 1 calc R . . . .
C51 C 0.4812(4) 0.6065(5) 0.8117(3) 0.0448(17) Uani 1 1 d . . . . .
H51 H 0.4375 0.5876 0.7900 0.054 Uiso 1 1 calc R . . . .
C52 C 0.5201(4) 0.6498(5) 0.7886(3) 0.0432(16) Uani 1 1 d . . . . .
C53 C 0.5830(4) 0.6758(5) 0.8200(3) 0.051(2) Uani 1 1 d . . . . .
H53 H 0.6098 0.7028 0.8035 0.061 Uiso 1 1 calc R . . . .
C54 C 0.6086(4) 0.6635(6) 0.8758(3) 0.055(2) Uani 1 1 d . . . . .
H54 H 0.6512 0.6850 0.8975 0.066 Uiso 1 1 calc R . . . .
C55 C 0.4466(3) 0.6249(5) 0.6928(3) 0.0423(16) Uani 1 1 d . . . . .
H55 H 0.4283 0.5776 0.6991 0.051 Uiso 1 1 calc R . . . .
C56 C 0.4672(4) 0.7237(5) 0.6531(3) 0.0524(19) Uani 1 1 d . . . . .
H56 H 0.4657 0.7592 0.6253 0.063 Uiso 1 1 calc R . . . .
C57 C 0.5064(4) 0.7317(5) 0.7065(3) 0.055(2) Uani 1 1 d . . . . .
H57 H 0.5366 0.7727 0.7229 0.066 Uiso 1 1 calc R . . . .
C58 C 0.7639(4) 0.5720(5) 1.0772(3) 0.0485(18) Uani 1 1 d . . . . .
C59 C 0.8122(4) 0.6006(7) 1.0573(3) 0.072(3) Uani 1 1 d . . . . .
H59 H 0.7971 0.6220 1.0219 0.086 Uiso 1 1 calc R . . . .
C60 C 0.8819(4) 0.5990(6) 1.0873(3) 0.065(3) Uani 1 1 d . . . . .
H60 H 0.9136 0.6206 1.0732 0.078 Uiso 1 1 calc R . . . .
C61 C 0.9035(4) 0.5649(5) 1.1382(3) 0.0422(16) Uani 1 1 d . . . . .
C62 C 0.8564(4) 0.5380(6) 1.1589(3) 0.055(2) Uani 1 1 d . . . . .
H62 H 0.8716 0.5181 1.1949 0.066 Uiso 1 1 calc R . . . .
C63 C 0.7887(4) 0.5392(6) 1.1291(3) 0.058(2) Uani 1 1 d . . . . .
H63 H 0.7576 0.5173 1.1437 0.070 Uiso 1 1 calc R . . . .
C64 C 1.0264(3) 0.5585(4) 1.1496(3) 0.0363(14) Uani 1 1 d . . . . .
H64 H 1.0199 0.5539 1.1121 0.044 Uiso 1 1 calc R . . . .
C65 C 1.0738(3) 0.5672(4) 1.2363(3) 0.0387(14) Uani 1 1 d . . . . .
H65 H 1.1082 0.5702 1.2714 0.046 Uiso 1 1 calc R . . . .
C66 C 1.0049(3) 0.5686(4) 1.2254(3) 0.0388(15) Uani 1 1 d . . . . .
H66 H 0.9826 0.5722 1.2509 0.047 Uiso 1 1 calc R . . . .
C67 C 0.3294(3) 0.6941(4) 0.4696(2) 0.0282(12) Uani 1 1 d . . . . .
C68 C 0.3005(3) 0.7343(3) 0.4161(2) 0.0258(11) Uani 1 1 d . . . . .
C69 C 0.2712(3) 0.6928(3) 0.3685(2) 0.0279(12) Uani 1 1 d . . . . .
H69 H 0.2698 0.6384 0.3699 0.034 Uiso 1 1 calc R . . . .
C70 C 0.2438(3) 0.7303(3) 0.3186(2) 0.0275(12) Uani 1 1 d . . . . .
C71 C 0.2464(3) 0.8106(3) 0.3168(2) 0.0271(11) Uani 1 1 d . . . . .
H71 H 0.2280 0.8366 0.2830 0.032 Uiso 1 1 calc R . . . .
C72 C 0.2756(3) 0.8520(3) 0.3642(2) 0.0264(11) Uani 1 1 d . . . . .
C73 C 0.3022(3) 0.8139(4) 0.4139(2) 0.0266(11) Uani 1 1 d . . . . .
H73 H 0.3216 0.8426 0.4465 0.032 Uiso 1 1 calc R . . . .
C74 C 0.2158(3) 0.6850(4) 0.2665(2) 0.0288(12) Uani 1 1 d . . . . .
C75 C 0.2841(3) 0.9377(4) 0.3619(3) 0.0345(13) Uani 1 1 d . . . . .
Cd1 Cd 0.19068(2) 0.58687(2) 1.17792(2) 0.02644(14) Uani 1 1 d . . . . .
Cd2 Cd 0.36785(2) 0.60740(3) 0.56191(2) 0.03665(15) Uani 1 1 d . . . . .
Cl1 Cl 0.35942(11) 0.46968(13) 0.58777(9) 0.0618(5) Uani 1 1 d . . . . .
N1 N 0.1253(3) 0.6411(3) 1.09726(19) 0.0325(11) Uani 1 1 d . . . . .
N2 N 0.0612(3) 0.6614(3) 1.0113(2) 0.0355(12) Uani 1 1 d . . . . .
N3 N -0.4164(3) 0.5873(3) 0.5677(2) 0.0333(11) Uani 1 1 d . . . . .
N4 N -0.5288(3) 0.5938(3) 0.5473(2) 0.0331(11) Uani 1 1 d . . . . .
N5 N 0.1737(3) 0.6596(4) 0.5898(3) 0.0526(17) Uani 1 1 d . . . . .
N6 N 0.2661(3) 0.6473(4) 0.5683(3) 0.0525(17) Uani 1 1 d . . . . .
N7 N 0.2935(3) 0.6282(3) 1.1749(2) 0.0349(11) Uani 1 1 d . . . . .
N8 N 0.3868(3) 0.6349(3) 1.1541(2) 0.0377(12) Uani 1 1 d . . . . .
N9 N 0.4930(3) 0.6669(4) 0.7320(2) 0.0394(13) Uani 1 1 d . . . . .
N10 N 0.4301(3) 0.6575(4) 0.6449(2) 0.0402(13) Uani 1 1 d . . . . .
N11 N 0.9746(3) 0.5634(4) 1.1693(2) 0.0393(12) Uani 1 1 d . . . . .
N12 N 1.0852(3) 0.5609(3) 1.1881(2) 0.0363(12) Uani 1 1 d . . . . .
O1 O 0.3633(2) 0.7307(3) 0.51165(15) 0.0326(9) Uani 1 1 d . . . . .
O2 O 0.3185(2) 0.6221(2) 0.47039(16) 0.0331(9) Uani 1 1 d . . . . .
O3 O 0.1808(2) 0.7179(3) 0.22337(16) 0.0388(10) Uani 1 1 d . . . . .
O4 O 0.2316(2) 0.6139(3) 0.26919(17) 0.0352(10) Uani 1 1 d . . . . .
O5 O 0.2787(2) 0.9643(3) 0.31543(18) 0.0382(10) Uani 1 1 d . . . . .
O6 O 0.2960(3) 0.9774(3) 0.40351(19) 0.0473(12) Uani 1 1 d . . . . .
C79 C 0.0321(12) 0.6872(11) 0.4165(7) 0.074(6) Uani 0.5 1 d . . P . .
H79 H 0.0041 0.7127 0.3844 0.089 Uiso 0.5 1 calc R . P . .
C80 C 0.0875(10) 0.6215(11) 0.3637(8) 0.065(5) Uani 0.5 1 d . U P . .
H80A H 0.0710 0.6661 0.3400 0.097 Uiso 0.5 1 calc GR . P . .
H80B H 0.0624 0.5756 0.3457 0.097 Uiso 0.5 1 calc GR . P . .
H80C H 0.1362 0.6142 0.3711 0.097 Uiso 0.5 1 calc GR . P . .
C81 C 0.1118(16) 0.5798(16) 0.4563(10) 0.108(9) Uani 0.5 1 d . U P . .
H81A H 0.0832 0.5342 0.4530 0.163 Uiso 0.5 1 calc GR . P . .
H81B H 0.1197 0.6047 0.4913 0.163 Uiso 0.5 1 calc GR . P . .
H81C H 0.1555 0.5644 0.4540 0.163 Uiso 0.5 1 calc GR . P . .
N14 N 0.0773(8) 0.6334(10) 0.4122(6) 0.068(4) Uani 0.5 1 d . U P . .
O8 O 0.0256(9) 0.7046(9) 0.4598(6) 0.089(4) Uani 0.5 1 d . U P . .
C82 C 0.2109(7) 0.3670(9) 0.4907(5) 0.042(3) Uani 0.5 1 d . U P . .
H82 H 0.2385 0.4035 0.5158 0.051 Uiso 0.5 1 calc R . P . .
C83 C 0.2073(9) 0.2533(9) 0.4384(6) 0.052(4) Uani 0.5 1 d . U P . .
H83A H 0.2353 0.2436 0.4163 0.079 Uiso 0.5 1 calc GR . P . .
H83B H 0.1641 0.2767 0.4158 0.079 Uiso 0.5 1 calc GR . P . .
H83C H 0.1983 0.2046 0.4533 0.079 Uiso 0.5 1 calc GR . P . .
C84 C 0.3143(7) 0.2902(8) 0.5105(7) 0.048(3) Uani 0.5 1 d . U P . .
H84A H 0.3333 0.3297 0.5382 0.072 Uiso 0.5 1 calc GR . P . .
H84B H 0.3379 0.2913 0.4845 0.072 Uiso 0.5 1 calc GR . P . .
H84C H 0.3203 0.2396 0.5279 0.072 Uiso 0.5 1 calc GR . P . .
N15 N 0.2431(6) 0.3045(7) 0.4824(4) 0.038(2) Uani 0.5 1 d . . P . .
O9 O 0.1509(6) 0.3827(8) 0.4699(5) 0.070(4) Uani 0.5 1 d . U P . .
C85 C 0.2359(8) 0.8187(11) 0.7123(7) 0.058(4) Uani 0.5 1 d . U P . .
H85A H 0.2218 0.8111 0.6729 0.087 Uiso 0.5 1 calc GR . P . .
H85B H 0.2201 0.8690 0.7196 0.087 Uiso 0.5 1 calc GR . P . .
H85C H 0.2160 0.7784 0.7278 0.087 Uiso 0.5 1 calc GR . P . .
C86 C 0.3425(9) 0.7592(10) 0.7182(9) 0.066(5) Uani 0.5 1 d . . P . .
H86A H 0.3276 0.7080 0.7245 0.100 Uiso 0.5 1 calc GR . P . .
H86B H 0.3915 0.7647 0.7387 0.100 Uiso 0.5 1 calc GR . P . .
H86C H 0.3336 0.7660 0.6793 0.100 Uiso 0.5 1 calc GR . P . .
C87 C 0.3438(9) 0.8714(11) 0.7711(7) 0.058(4) Uani 0.5 1 d . U P . .
H87 H 0.3177 0.9094 0.7806 0.069 Uiso 0.5 1 calc R . P . .
N16 N 0.3064(5) 0.8154(6) 0.7357(4) 0.031(2) Uani 0.5 1 d . . P . .
O10 O 0.4029(6) 0.8785(9) 0.7909(4) 0.065(3) Uani 0.5 1 d . U P . .
C91 C 0.6474(13) 0.3869(15) 1.1126(11) 0.094(7) Uani 0.5 1 d . U P . .
H91A H 0.6208 0.3529 1.1271 0.141 Uiso 0.5 1 calc GR . P . .
H91B H 0.6285 0.3855 1.0728 0.141 Uiso 0.5 1 calc GR . P . .
H91C H 0.6452 0.4395 1.1251 0.141 Uiso 0.5 1 calc GR . P . .
C92 C 0.7493(16) 0.3470(19) 1.1903(13) 0.122(10) Uani 0.5 1 d . U P . .
H92A H 0.7478 0.3933 1.2109 0.184 Uiso 0.5 1 calc GR . P . .
H92B H 0.7969 0.3324 1.1978 0.184 Uiso 0.5 1 calc GR . P . .
H92C H 0.7257 0.3050 1.2009 0.184 Uiso 0.5 1 calc GR . P . .
C93 C 0.750(2) 0.352(2) 1.0943(16) 0.134(12) Uani 0.5 1 d . U P . .
H93 H 0.7965 0.3395 1.1106 0.160 Uiso 0.5 1 calc R . P . .
N18 N 0.7151(9) 0.3625(11) 1.1310(7) 0.075(4) Uani 0.5 1 d . U P . .
O12 O 0.7308(14) 0.3564(17) 1.0511(12) 0.161(10) Uani 0.5 1 d . U P . .
Cl2 Cl 0.64827(6) 0.57425(7) 0.31838(5) 0.0220(3) Uani 1 1 d . . . . .
O13 O 0.32378(19) 0.5173(3) 0.73974(18) 0.0336(9) Uani 1 1 d . . . . .
H13A H 0.3031 0.5053 0.7066 0.050 Uiso 1 1 d G . . . .
O14 O 0.6258(3) 0.7098(3) 0.3084(3) 0.0619(15) Uani 1 1 d D . . . .
H14 H 0.6662 0.7263 0.3240 0.093 Uiso 1 1 d DG . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.315(8) . ?
C1 N2 1.369(8) . ?
C2 C3 1.353(9) . ?
C2 N1 1.380(8) . ?
C3 N2 1.389(9) . ?
C4 C5 1.375(9) . ?
C4 C9 1.399(9) . ?
C4 N2 1.428(7) . ?
C5 C6 1.389(9) . ?
C6 C7 1.395(9) . ?
C7 C8 1.400(9) . ?
C7 C10 1.483(8) . ?
C8 C9 1.370(9) . ?
C10 C11 1.405(9) . ?
C10 C15 1.409(8) . ?
C11 C12 1.390(8) . ?
C12 C13 1.388(9) . ?
C12 C16 1.505(9) . ?
C13 C14 1.400(9) . ?
C14 C15 1.408(9) . ?
C14 C25 1.471(9) . ?
C16 C17 1.389(9) . ?
C16 C21 1.393(9) . ?
C17 C18 1.380(9) . ?
C18 C19 1.377(9) . ?
C19 C20 1.381(9) . ?
C19 N3 1.424(8) . ?
C20 C21 1.405(9) . ?
C22 N3 1.349(8) . ?
C22 N4 1.329(8) . ?
C23 C24 1.370(10) . ?
C23 N4 1.380(8) . ?
C24 N3 1.405(8) . ?
C25 C26 1.390(10) . ?
C25 C30 1.387(10) . ?
C26 C27 1.380(10) . ?
C27 C28 1.396(10) . ?
C28 C29 1.375(10) . ?
C28 N5 1.426(9) . ?
C29 C30 1.399(10) . ?
C31 C32 1.361(12) . ?
C31 N5 1.378(11) . ?
C32 N6 1.384(11) . ?
C33 N5 1.356(9) . ?
C33 N6 1.313(9) . ?
C34 C35 1.365(9) . ?
C34 N8 1.384(9) . ?
C35 N7 1.379(8) . ?
C36 N7 1.326(8) . ?
C36 N8 1.364(8) . ?
C37 C38 1.382(10) . ?
C37 C42 1.382(9) . ?
C37 N8 1.439(8) . ?
C38 C39 1.386(11) . ?
C39 C40 1.392(11) . ?
C40 C41 1.388(10) . ?
C40 C43 1.483(10) . ?
C41 C42 1.396(10) . ?
C43 C44 1.407(10) . ?
C43 C48 1.383(10) . ?
C44 C45 1.408(10) . ?
C45 C46 1.390(10) . ?
C45 C49 1.477(9) . ?
C46 C47 1.421(10) . ?
C47 C48 1.403(10) . ?
C47 C58 1.480(10) . ?
C49 C50 1.382(11) . ?
C49 C54 1.417(11) . ?
C50 C51 1.380(10) . ?
C51 C52 1.403(10) . ?
C52 C53 1.360(10) . ?
C52 N9 1.425(8) . ?
C53 C54 1.390(10) . ?
C55 N9 1.354(9) . ?
C55 N10 1.312(8) . ?
C56 C57 1.360(11) . ?
C56 N10 1.364(10) . ?
C57 N9 1.394(10) . ?
C58 C59 1.391(11) . ?
C58 C63 1.400(10) . ?
C59 C60 1.392(12) . ?
C60 C61 1.386(10) . ?
C61 C62 1.375(10) . ?
C61 N11 1.423(9) . ?
C62 C63 1.357(11) . ?
C64 N11 1.369(8) . ?
C64 N12 1.288(8) . ?
C65 C66 1.372(9) . ?
C65 N12 1.379(9) . ?
C66 N11 1.386(9) . ?
C67 C68 1.493(8) . ?
C67 Cd2 2.729(6) . ?
C67 O1 1.256(7) . ?
C67 O2 1.276(8) . ?
C68 C69 1.387(8) . ?
C68 C73 1.389(8) . ?
C69 C70 1.396(8) . ?
C70 C71 1.401(8) . ?
C70 C74 1.509(7) . ?
C71 C72 1.381(8) . ?
C72 C73 1.394(8) . ?
C72 C75 1.508(8) . ?
C74 O3 1.249(7) . ?
C74 O4 1.278(8) . ?
C75 O5 1.277(8) . ?
C75 O6 1.243(8) . ?
Cd1 N1 2.281(5) . ?
Cd1 N7 2.307(5) . ?
Cd1 N12 2.371(6) 1_455 ?
Cd1 O3 2.621(5) 1_556 ?
Cd1 O4 2.295(4) 1_556 ?
Cd1 O5 2.220(4) 2_546 ?
Cd2 Cl1 2.518(2) . ?
Cd2 N4 2.350(5) 1_655 ?
Cd2 N6 2.312(6) . ?
Cd2 N10 2.283(6) . ?
Cd2 O1 2.507(4) . ?
Cd2 O2 2.273(4) . ?
N4 Cd2 2.350(5) 1_455 ?
N12 Cd1 2.371(6) 1_655 ?
O3 Cd1 2.621(5) 1_554 ?
O4 Cd1 2.295(4) 1_554 ?
O5 Cd1 2.220(4) 2_556 ?
C79 N14 1.37(2) . ?
C79 O8 1.23(2) . ?
C80 N14 1.39(2) . ?
C81 N14 1.46(3) . ?
C82 N15 1.341(18) . ?
C82 O9 1.213(18) . ?
C83 N15 1.442(16) . ?
C84 N15 1.433(17) . ?
C85 N16 1.387(18) . ?
C86 N16 1.412(17) . ?
C87 N16 1.38(2) . ?
C87 O10 1.17(2) . ?
C91 N18 1.40(3) . ?
C92 N18 1.49(3) . ?
C93 N18 1.41(4) . ?
C93 O12 1.06(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 111.0(6) . . ?
C3 C2 N1 110.7(6) . . ?
C2 C3 N2 105.4(6) . . ?
C5 C4 C9 120.0(6) . . ?
C5 C4 N2 120.7(6) . . ?
C9 C4 N2 119.3(6) . . ?
C4 C5 C6 119.7(6) . . ?
C5 C6 C7 121.6(6) . . ?
C6 C7 C8 117.0(6) . . ?
C6 C7 C10 121.4(5) . . ?
C8 C7 C10 121.5(6) . . ?
C9 C8 C7 122.2(6) . . ?
C8 C9 C4 119.4(6) . . ?
C11 C10 C7 122.9(5) . . ?
C11 C10 C15 118.4(5) . . ?
C15 C10 C7 118.7(5) . . ?
C12 C11 C10 120.6(6) . . ?
C11 C12 C16 119.8(6) . . ?
C13 C12 C11 120.2(6) . . ?
C13 C12 C16 119.9(6) . . ?
C12 C13 C14 121.3(6) . . ?
C13 C14 C15 118.0(6) . . ?
C13 C14 C25 121.6(6) . . ?
C15 C14 C25 120.3(6) . . ?
C14 C15 C10 121.5(6) . . ?
C17 C16 C12 120.1(6) . . ?
C17 C16 C21 117.4(6) . . ?
C21 C16 C12 122.4(6) . . ?
C18 C17 C16 122.1(6) . . ?
C19 C18 C17 119.1(6) . . ?
C18 C19 C20 121.3(6) . . ?
C18 C19 N3 118.9(6) . . ?
C20 C19 N3 119.7(6) . . ?
C19 C20 C21 118.3(6) . . ?
C16 C21 C20 121.5(6) . . ?
N4 C22 N3 112.7(6) . . ?
C24 C23 N4 110.3(6) . . ?
C23 C24 N3 105.7(6) . . ?
C26 C25 C14 120.9(6) . . ?
C30 C25 C14 121.0(6) . . ?
C30 C25 C26 118.0(7) . . ?
C27 C26 C25 122.3(7) . . ?
C26 C27 C28 118.3(7) . . ?
C27 C28 N5 119.2(7) . . ?
C29 C28 C27 121.0(7) . . ?
C29 C28 N5 119.7(7) . . ?
C28 C29 C30 119.3(7) . . ?
C25 C30 C29 121.0(7) . . ?
C32 C31 N5 106.2(8) . . ?
C31 C32 N6 110.1(8) . . ?
N6 C33 N5 112.6(7) . . ?
C35 C34 N8 104.6(6) . . ?
C34 C35 N7 111.5(6) . . ?
N7 C36 N8 111.2(6) . . ?
C38 C37 N8 120.1(6) . . ?
C42 C37 C38 120.5(6) . . ?
C42 C37 N8 119.4(6) . . ?
C37 C38 C39 119.1(7) . . ?
C38 C39 C40 122.0(7) . . ?
C39 C40 C43 121.5(6) . . ?
C41 C40 C39 117.4(7) . . ?
C41 C40 C43 121.1(6) . . ?
C40 C41 C42 121.5(7) . . ?
C37 C42 C41 119.4(6) . . ?
C44 C43 C40 119.9(7) . . ?
C48 C43 C40 120.8(6) . . ?
C48 C43 C44 119.0(7) . . ?
C43 C44 C45 120.5(7) . . ?
C44 C45 C49 118.9(7) . . ?
C46 C45 C44 119.5(7) . . ?
C46 C45 C49 121.6(7) . . ?
C45 C46 C47 120.8(7) . . ?
C46 C47 C58 121.1(7) . . ?
C48 C47 C46 118.1(7) . . ?
C48 C47 C58 120.7(7) . . ?
C43 C48 C47 122.0(7) . . ?
C50 C49 C45 122.0(7) . . ?
C50 C49 C54 117.0(7) . . ?
C54 C49 C45 120.8(7) . . ?
C51 C50 C49 123.4(7) . . ?
C50 C51 C52 118.1(7) . . ?
C51 C52 N9 119.3(6) . . ?
C53 C52 C51 120.4(6) . . ?
C53 C52 N9 120.2(7) . . ?
C52 C53 C54 121.0(7) . . ?
C53 C54 C49 120.0(7) . . ?
N10 C55 N9 111.7(7) . . ?
C57 C56 N10 110.4(7) . . ?
C56 C57 N9 105.3(7) . . ?
C59 C58 C47 121.0(7) . . ?
C59 C58 C63 116.6(7) . . ?
C63 C58 C47 122.3(7) . . ?
C58 C59 C60 122.8(7) . . ?
C61 C60 C59 118.1(7) . . ?
C60 C61 N11 118.6(7) . . ?
C62 C61 C60 119.9(7) . . ?
C62 C61 N11 121.3(6) . . ?
C63 C62 C61 121.3(7) . . ?
C62 C63 C58 121.2(7) . . ?
N12 C64 N11 111.6(6) . . ?
C66 C65 N12 109.2(6) . . ?
C65 C66 N11 105.6(6) . . ?
C68 C67 Cd2 172.3(4) . . ?
O1 C67 C68 120.4(5) . . ?
O1 C67 Cd2 66.5(3) . . ?
O1 C67 O2 122.2(5) . . ?
O2 C67 C68 117.5(5) . . ?
O2 C67 Cd2 55.9(3) . . ?
C69 C68 C67 120.6(5) . . ?
C69 C68 C73 119.4(5) . . ?
C73 C68 C67 120.0(5) . . ?
C68 C69 C70 120.6(6) . . ?
C69 C70 C71 119.3(5) . . ?
C69 C70 C74 120.5(5) . . ?
C71 C70 C74 120.0(5) . . ?
C72 C71 C70 120.1(5) . . ?
C71 C72 C73 120.0(6) . . ?
C71 C72 C75 120.1(5) . . ?
C73 C72 C75 119.7(5) . . ?
C68 C73 C72 120.5(5) . . ?
O3 C74 C70 119.9(6) . . ?
O3 C74 O4 123.5(5) . . ?
O4 C74 C70 116.6(5) . . ?
O5 C75 C72 115.2(5) . . ?
O6 C75 C72 120.3(6) . . ?
O6 C75 O5 124.4(6) . . ?
N1 Cd1 N7 95.52(19) . . ?
N1 Cd1 N12 84.83(18) . 1_455 ?
N1 Cd1 O3 86.88(16) . 1_556 ?
N1 Cd1 O4 140.01(18) . 1_556 ?
N7 Cd1 N12 171.7(2) . 1_455 ?
N7 Cd1 O3 88.48(18) . 1_556 ?
N12 Cd1 O3 83.30(17) 1_455 1_556 ?
O4 Cd1 N7 88.28(18) 1_556 . ?
O4 Cd1 N12 86.19(18) 1_556 1_455 ?
O4 Cd1 O3 53.35(14) 1_556 1_556 ?
O5 Cd1 N1 122.18(18) 2_546 . ?
O5 Cd1 N7 93.10(19) 2_546 . ?
O5 Cd1 N12 93.69(18) 2_546 1_455 ?
O5 Cd1 O3 150.51(15) 2_546 1_556 ?
O5 Cd1 O4 97.23(16) 2_546 1_556 ?
Cl1 Cd2 C67 137.90(14) . . ?
N4 Cd2 C67 84.53(17) 1_655 . ?
N4 Cd2 Cl1 96.17(14) 1_655 . ?
N4 Cd2 O1 82.05(16) 1_655 . ?
N6 Cd2 C67 85.01(19) . . ?
N6 Cd2 Cl1 96.31(18) . . ?
N6 Cd2 N4 167.4(2) . 1_655 ?
N6 Cd2 O1 85.42(19) . . ?
N10 Cd2 C67 121.9(2) . . ?
N10 Cd2 Cl1 100.17(16) . . ?
N10 Cd2 N4 87.14(19) . 1_655 ?
N10 Cd2 N6 92.4(2) . . ?
N10 Cd2 O1 94.53(18) . . ?
O1 Cd2 C67 27.33(16) . . ?
O1 Cd2 Cl1 165.10(11) . . ?
O2 Cd2 C67 27.69(17) . . ?
O2 Cd2 Cl1 110.21(12) . . ?
O2 Cd2 N4 86.22(17) . 1_655 ?
O2 Cd2 N6 87.79(19) . . ?
O2 Cd2 N10 149.41(19) . . ?
O2 Cd2 O1 54.98(14) . . ?
C1 N1 C2 105.8(5) . . ?
C1 N1 Cd1 131.0(5) . . ?
C2 N1 Cd1 122.4(4) . . ?
C1 N2 C3 107.1(5) . . ?
C1 N2 C4 126.9(6) . . ?
C3 N2 C4 126.0(5) . . ?
C22 N3 C19 125.7(5) . . ?
C22 N3 C24 106.1(5) . . ?
C24 N3 C19 128.0(6) . . ?
C22 N4 C23 105.1(5) . . ?
C22 N4 Cd2 124.3(4) . 1_455 ?
C23 N4 Cd2 130.4(4) . 1_455 ?
C31 N5 C28 125.8(7) . . ?
C33 N5 C28 127.8(7) . . ?
C33 N5 C31 106.3(6) . . ?
C32 N6 Cd2 124.8(5) . . ?
C33 N6 C32 104.9(6) . . ?
C33 N6 Cd2 130.4(5) . . ?
C35 N7 Cd1 128.7(4) . . ?
C36 N7 C35 104.9(5) . . ?
C36 N7 Cd1 126.4(4) . . ?
C34 N8 C37 125.4(6) . . ?
C36 N8 C34 107.8(6) . . ?
C36 N8 C37 126.8(6) . . ?
C55 N9 C52 126.5(6) . . ?
C55 N9 C57 106.5(6) . . ?
C57 N9 C52 126.9(6) . . ?
C55 N10 C56 106.1(6) . . ?
C55 N10 Cd2 128.2(5) . . ?
C56 N10 Cd2 124.9(4) . . ?
C64 N11 C61 126.5(6) . . ?
C64 N11 C66 106.6(5) . . ?
C66 N11 C61 126.8(6) . . ?
C64 N12 C65 107.1(6) . . ?
C64 N12 Cd1 126.0(4) . 1_655 ?
C65 N12 Cd1 124.6(4) . 1_655 ?
C67 O1 Cd2 86.2(4) . . ?
C67 O2 Cd2 96.4(3) . . ?
C74 O3 Cd1 84.2(4) . 1_554 ?
C74 O4 Cd1 98.5(3) . 1_554 ?
C75 O5 Cd1 110.4(4) . 2_556 ?
O8 C79 N14 123.7(18) . . ?
C79 N14 C80 121.4(16) . . ?
C79 N14 C81 122.2(17) . . ?
C80 N14 C81 116.1(17) . . ?
O9 C82 N15 127.9(13) . . ?
C82 N15 C83 119.1(12) . . ?
C82 N15 C84 123.5(11) . . ?
C84 N15 C83 117.0(12) . . ?
O10 C87 N16 129.2(16) . . ?
C85 N16 C86 119.8(13) . . ?
C87 N16 C85 121.8(13) . . ?
C87 N16 C86 117.8(13) . . ?
O12 C93 N18 130(4) . . ?
C91 N18 C92 118(2) . . ?
C91 N18 C93 121(2) . . ?
C93 N18 C92 121(3) . . ?
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 238 64 ' '
2 0.061 0.073 0.186 134 42 ' '
3 0.500 0.000 0.500 41 10 ' '
4 0.939 -0.073 0.814 134 41 ' '
5 0.259 0.036 0.485 7 2 ' '
6 0.000 0.500 0.500 238 64 ' '
7 0.561 0.427 0.686 134 42 ' '
8 0.439 0.573 0.314 134 42 ' '
9 0.000 0.500 0.000 41 10 ' '
10 0.759 0.464 0.985 7 2 ' '
11 0.241 0.536 0.015 7 2 ' '
12 0.741 0.964 0.515 7 2 ' '
_platon_squeeze_details          
;
;
