# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_S-L-Cd
_audit_block_doi                 10.5517/ccdc.csd.cc20jxdw
_database_code_depnum_ccdc_archive 'CCDC 1863298'
_audit_update_record             
;
2019-01-16 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_audit_creation_date             2019-01-16
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            S-L-Cd
_chemical_name_systematic        .
_chemical_formula_moiety         'C68 H56 Cd N6 O14, C4 H8 O'
_chemical_formula_sum            'C72 H64 Cd N6 O15'
_chemical_formula_weight         1365.69
_chemical_absolute_configuration .
_chemical_melting_point          'Not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1547(5)
_cell_length_b                   12.0754(5)
_cell_length_c                   15.9307(6)
_cell_angle_alpha                110.603(4)
_cell_angle_beta                 90.185(4)
_cell_angle_gamma                92.969(4)
_cell_volume                     1825.58(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7909
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.4360
_cell_measurement_theta_min      3.9820
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    2.937
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11834
_diffrn_reflns_point_group_measured_fraction_full 0.582
_diffrn_reflns_point_group_measured_fraction_max 0.560
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.696
_diffrn_reflns_theta_min         3.917
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2371
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   30.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3797   37.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
  2 omega    6.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3797  -99.0000  120.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega   52.00  122.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446 -125.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
  4 omega   49.00   87.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  -30.0000  -60.0000 38

#__ type_ start__ end____ width___ exp.time_
  5 omega   45.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  -30.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega   76.00  178.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446   30.0000 -120.0000 102

#__ type_ start__ end____ width___ exp.time_
  7 omega  151.00  178.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  125.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega  127.00  178.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446   30.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
  9 omega   79.00  115.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446   30.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00  134.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  -61.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 11 omega   46.00  105.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  -94.0000   30.0000 59

#__ type_ start__ end____ width___ exp.time_
 12 omega   33.00   88.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  -30.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
 13 omega   27.00   99.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  -94.0000  120.0000 72

#__ type_ start__ end____ width___ exp.time_
 14 omega   26.00   78.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  -30.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 15 omega  109.00  151.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  125.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
 16 omega  -42.00   24.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3797   37.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
 17 omega  -86.00   -8.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3797  125.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
 18 omega -114.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3797  -37.0000 -120.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0681035000
_diffrn_orient_matrix_UB_12      0.1059410000
_diffrn_orient_matrix_UB_13      0.0751544000
_diffrn_orient_matrix_UB_21      0.0080873000
_diffrn_orient_matrix_UB_22      0.0709417000
_diffrn_orient_matrix_UB_23      -0.0636491000
_diffrn_orient_matrix_UB_31      -0.1355994000
_diffrn_orient_matrix_UB_32      0.0487857000
_diffrn_orient_matrix_UB_33      0.0312896000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.172
_reflns_Friedel_fraction_full    0.175
_reflns_Friedel_fraction_max     0.164
_reflns_number_gt                7918
_reflns_number_total             8001
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.035(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         8001
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+6.0453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1240
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C13, C12, C9, C10, C15, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C12 \\sim C13 \\sim C14 \\sim C15 \\sim C10 \\sim C9: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
4.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C72(H72A,H72B), C70(H70A,H70B), C33(H33A,H33B), C67(H67A,
 H67B), C66(H66A,H66B), C69(H69A,H69B), C68(H68A,H68B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C49(H49), C36(H36), C7(H7), C27(H27), C4(H4), C1(H1), C48(H48),
 C63(H63), C42(H42), C8(H8), C41(H41), C52(H52), C11(H11), C62(H62), C30(H30),
 C29(H29), C5(H5), C15(H15), C14(H14), C45(H45), C35(H35), C65(H65), C20(H20),
 C19(H19), C38(H38), C57(H57), C25(H25), C60(H60), C22(H22), C39(H39), C64(H64),
  C28(H28), C23(H23), C59(H59), C53(H53)
4.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C71(H71A,H71B,H71C), C56(H56A,H56B,H56C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.45150(2) 0.39430(2) 0.49664(2) 0.01301(11) Uani 1 1 d . . . . .
O9 O -0.4216(5) -0.2866(4) 0.3672(3) 0.0169(10) Uani 1 1 d . . . . .
O7 O -0.2722(5) -0.5781(4) 0.1997(3) 0.0231(11) Uani 1 1 d . . . . .
O10 O -0.4568(5) -0.0856(5) 0.4363(3) 0.0244(11) Uani 1 1 d . . . . .
O13 O 1.3925(5) 1.2080(4) 0.7423(3) 0.0200(10) Uani 1 1 d . . . . .
C37 C 0.7816(8) 0.7525(8) 0.5814(6) 0.0152(17) Uani 1 1 d . . . . .
O11 O 1.0343(5) 1.3058(4) 0.6975(3) 0.0176(10) Uani 1 1 d . . . . .
N2 N 0.5935(7) 0.5610(6) 0.5167(4) 0.0137(14) Uani 1 1 d . . . . .
O1 O 0.2714(5) 0.5125(5) 0.5491(4) 0.0224(12) Uani 1 1 d . . . . .
O5 O 0.1018(5) 0.5560(6) 0.4870(4) 0.0342(14) Uani 1 1 d . . . . .
O12 O 0.8982(5) 1.4555(5) 0.6941(3) 0.0252(11) Uani 1 1 d . . . . .
O4 O 0.2927(6) 0.6314(5) 0.4729(4) 0.0286(12) Uani 1 1 d . . . . .
O2 O 0.6531(6) 0.2808(6) 0.5217(4) 0.0323(14) Uani 1 1 d . . . . .
O3 O 0.6170(6) 0.2880(5) 0.3906(4) 0.0275(12) Uani 1 1 d . . . . .
N5 N -0.5261(6) -0.5517(5) -0.3447(3) 0.0132(11) Uani 1 1 d . . . . .
N6 N 1.3623(6) 1.3746(5) 1.3520(4) 0.0151(12) Uani 1 1 d . . . . .
N3 N 0.2191(6) 0.5682(6) 0.5014(4) 0.0180(12) Uani 1 1 d . . . . .
O8 O -0.1406(6) -0.7424(5) 0.1377(4) 0.0317(13) Uani 1 1 d . . . . .
C47 C 1.3036(8) 1.1164(7) 0.7031(5) 0.0177(16) Uani 1 1 d . . . . .
O14 O 1.5924(6) 1.1222(5) 0.7438(4) 0.0324(13) Uani 1 1 d . . . . .
C2 C 0.0995(9) 0.1354(8) 0.4675(6) 0.0222(19) Uani 1 1 d . . . . .
H2 H 0.010912 0.143213 0.481712 0.027 Uiso 1 1 calc R . . . .
C49 C 1.2407(7) 0.9197(6) 0.6003(5) 0.0183(14) Uani 1 1 d . . . . .
H49 H 1.264035 0.849191 0.557156 0.022 Uiso 1 1 calc R . . . .
O6 O 0.7990(6) 0.2152(6) 0.4185(4) 0.0394(15) Uani 1 1 d . . . . .
N4 N 0.6924(7) 0.2609(6) 0.4432(4) 0.0242(15) Uani 1 1 d . . . . .
C46 C 1.1737(7) 1.1336(7) 0.7318(5) 0.0156(14) Uani 1 1 d . . . . .
C36 C 0.6611(8) 0.7505(7) 0.6226(5) 0.0188(15) Uani 1 1 d . . . . .
H36 H 0.641591 0.813619 0.673759 0.023 Uiso 1 1 calc R . . . .
C7 C -0.0755(7) -0.0625(6) 0.3387(5) 0.0180(14) Uani 1 1 d . . . . .
H7 H -0.099185 0.013168 0.344546 0.022 Uiso 1 1 calc R . . . .
C27 C -0.3755(8) -0.4801(7) -0.2172(5) 0.0193(15) Uani 1 1 d . . . . .
H27 H -0.289871 -0.454560 -0.195642 0.023 Uiso 1 1 calc R . . . .
C6 C 0.0498(7) -0.0777(7) 0.3701(5) 0.0134(16) Uani 1 1 d . . . . .
C10 C -0.0048(7) -0.2904(6) 0.3188(4) 0.0149(13) Uani 1 1 d . U . . .
C4 C 0.2775(8) 0.0204(7) 0.3950(6) 0.0233(17) Uani 1 1 d . . . . .
H4 H 0.310391 -0.050997 0.359311 0.028 Uiso 1 1 calc R . . . .
C1 C 0.1898(9) 0.2302(8) 0.5008(5) 0.0181(18) Uani 1 1 d . . . . .
H1 H 0.159227 0.301629 0.538466 0.022 Uiso 1 1 calc R . . . .
C44 C 1.1092(7) 0.9332(6) 0.6271(4) 0.0179(14) Uani 1 1 d . . . . .
N1 N 0.3192(7) 0.2270(7) 0.4826(5) 0.0169(15) Uani 1 1 d . . . . .
C48 C 1.3344(7) 1.0087(7) 0.6369(5) 0.0221(15) Uani 1 1 d . . . . .
H48 H 1.420715 0.998197 0.617621 0.027 Uiso 1 1 calc R . . . .
C21 C -0.4528(9) -0.3127(7) 0.2786(5) 0.0204(17) Uani 1 1 d . . . . .
C43 C 1.0731(8) 1.0412(7) 0.6936(5) 0.0157(16) Uani 1 1 d . . . . .
C63 C 1.2502(8) 1.3178(8) 1.3169(5) 0.0216(17) Uani 1 1 d . . . . .
H63 H 1.195702 1.291150 1.353474 0.026 Uiso 1 1 calc R . . . .
C42 C 0.9406(7) 1.0511(6) 0.7184(4) 0.0164(13) Uani 1 1 d . . . . .
H42 H 0.915218 1.121534 0.760736 0.020 Uiso 1 1 calc R . . . .
C13 C -0.1816(7) -0.4866(7) 0.2402(5) 0.0158(14) Uani 1 1 d . U . . .
C8 C -0.1621(7) -0.1564(6) 0.3000(5) 0.0190(14) Uani 1 1 d . . . . .
H8 H -0.243939 -0.143394 0.279940 0.023 Uiso 1 1 calc R . . . .
C31 C -0.4924(7) -0.1989(6) 0.4327(4) 0.0184(14) Uani 1 1 d . . . . .
H31A H -0.586151 -0.214667 0.418874 0.022 Uiso 1 1 calc R . . . .
H31B H -0.476470 -0.204302 0.491154 0.022 Uiso 1 1 calc R . . . .
C61 C 1.2868(7) 1.3345(6) 1.1727(4) 0.0164(14) Uani 1 1 d . . . . .
C41 C 0.8480(7) 0.9606(7) 0.6822(5) 0.0204(15) Uani 1 1 d . . . . .
H41 H 0.760704 0.970461 0.699461 0.024 Uiso 1 1 calc R . . . .
C52 C 1.0362(7) 1.4335(6) 0.8547(5) 0.0210(15) Uani 1 1 d . . . . .
H52 H 0.990938 1.489401 0.839906 0.025 Uiso 1 1 calc R . . . .
C11 C 0.0838(6) -0.1895(6) 0.3607(4) 0.0144(13) Uani 1 1 d . . . . .
H11 H 0.165773 -0.200220 0.381998 0.017 Uiso 1 1 calc R . . . .
C62 C 1.2064(8) 1.2942(7) 1.2283(5) 0.0221(16) Uani 1 1 d . . . . .
H62 H 1.126041 1.252918 1.207161 0.026 Uiso 1 1 calc R . . . .
C30 C -0.6023(7) -0.5170(6) -0.1961(5) 0.0181(14) Uani 1 1 d . . . . .
H30 H -0.673231 -0.518865 -0.159744 0.022 Uiso 1 1 calc R . . . .
C9 C -0.1313(8) -0.2745(7) 0.2891(5) 0.0166(16) Uani 1 1 d . U . . .
C26 C -0.4767(7) -0.4817(6) -0.1579(5) 0.0177(14) Uani 1 1 d . . . . .
C29 C -0.6222(6) -0.5488(6) -0.2860(4) 0.0151(13) Uani 1 1 d . . . . .
H29 H -0.708057 -0.570021 -0.308659 0.018 Uiso 1 1 calc R . . . .
C5 C 0.3617(7) 0.1185(7) 0.4308(6) 0.0206(16) Uani 1 1 d . . . . .
H5 H 0.451299 0.111341 0.419597 0.025 Uiso 1 1 calc R . . . .
C16 C -0.3557(7) -0.3591(6) 0.2174(4) 0.0141(13) Uani 1 1 d . . . . .
C32 C -0.3393(8) -0.0372(7) 0.4881(5) 0.0240(16) Uani 1 1 d . . . . .
H32A H -0.270624 -0.091510 0.467569 0.036 Uiso 1 1 calc GR . . . .
H32B H -0.355454 -0.024413 0.550117 0.036 Uiso 1 1 calc GR . . . .
H32C H -0.312798 0.036776 0.481713 0.036 Uiso 1 1 calc GR . . . .
C15 C 0.0305(7) -0.4060(6) 0.3086(4) 0.0169(13) Uani 1 1 d . U . . .
H15 H 0.113194 -0.417228 0.328556 0.020 Uiso 1 1 calc R . . . .
C14 C -0.0553(7) -0.5011(6) 0.2699(4) 0.0175(14) Uani 1 1 d . U . . .
H14 H -0.030024 -0.576694 0.262937 0.021 Uiso 1 1 calc R . . . .
C50 C 1.1418(6) 1.2461(6) 0.8051(4) 0.0120(13) Uani 1 1 d . . . . .
C45 C 1.0117(7) 0.8406(6) 0.5912(4) 0.0164(14) Uani 1 1 d . . . . .
H45 H 1.035527 0.770372 0.547841 0.020 Uiso 1 1 calc R . . . .
C35 C 0.5714(7) 0.6566(7) 0.5885(5) 0.0164(15) Uani 1 1 d . . . . .
H35 H 0.490858 0.659354 0.616533 0.020 Uiso 1 1 calc R . . . .
C58 C 1.2497(7) 1.3110(6) 1.0779(5) 0.0179(14) Uani 1 1 d . . . . .
C65 C 1.4046(8) 1.3944(7) 1.2100(5) 0.0238(16) Uani 1 1 d . . . . .
H65 H 1.461411 1.421526 1.174877 0.029 Uiso 1 1 calc R . . . .
C72 C 1.5242(7) 1.1998(7) 0.7143(5) 0.0244(16) Uani 1 1 d . . . . .
H72A H 1.525293 1.172736 0.649327 0.029 Uiso 1 1 calc R . . . .
H72B H 1.568992 1.277856 0.737342 0.029 Uiso 1 1 calc R . . . .
C55 C 1.1794(6) 1.2664(6) 0.8958(4) 0.0120(12) Uani 1 1 d . . . . .
C20 C -0.5813(7) -0.2996(7) 0.2486(5) 0.0206(15) Uani 1 1 d . . . . .
H20 H -0.646064 -0.269514 0.290422 0.025 Uiso 1 1 calc R . . . .
C12 C -0.2211(8) -0.3740(7) 0.2495(4) 0.0152(14) Uani 1 1 d . U . . .
C51 C 1.0681(7) 1.3271(7) 0.7863(5) 0.0151(14) Uani 1 1 d . . . . .
C24 C -0.4474(7) -0.4509(7) -0.0617(4) 0.0197(15) Uani 1 1 d . . . . .
C19 C -0.6106(7) -0.3305(7) 0.1596(5) 0.0233(15) Uani 1 1 d . . . . .
H19 H -0.694693 -0.321005 0.140828 0.028 Uiso 1 1 calc R . . . .
C17 C -0.3853(7) -0.3910(6) 0.1244(5) 0.0169(14) Uani 1 1 d . . . . .
C38 C 0.8012(9) 0.6556(8) 0.5049(5) 0.0172(17) Uani 1 1 d . . . . .
H38 H 0.877323 0.654784 0.472451 0.021 Uiso 1 1 calc R . . . .
C57 C 1.1784(7) 1.3929(6) 1.0555(4) 0.0183(14) Uani 1 1 d . . . . .
H57 H 1.154112 1.461610 1.100409 0.022 Uiso 1 1 calc R . . . .
C25 C -0.5415(7) -0.4073(6) 0.0017(5) 0.0190(14) Uani 1 1 d . . . . .
H25 H -0.625717 -0.397040 -0.016385 0.023 Uiso 1 1 calc R . . . .
C70 C 0.9057(7) 1.3365(7) 0.6804(5) 0.0212(15) Uani 1 1 d . . . . .
H70A H 0.879285 1.290582 0.618888 0.025 Uiso 1 1 calc R . . . .
H70B H 0.843824 1.315193 0.719253 0.025 Uiso 1 1 calc R . . . .
C60 C 1.2506(8) 1.1858(7) 0.9205(5) 0.0201(15) Uani 1 1 d . . . . .
H60 H 1.274585 1.116111 0.876539 0.024 Uiso 1 1 calc R . . . .
C22 C -0.2895(7) -0.4354(7) 0.0579(5) 0.0193(15) Uani 1 1 d . . . . .
H22 H -0.204508 -0.444746 0.075326 0.023 Uiso 1 1 calc R . . . .
C39 C 0.7102(9) 0.5597(8) 0.4754(5) 0.0174(17) Uani 1 1 d . . . . .
H39 H 0.729496 0.493313 0.426539 0.021 Uiso 1 1 calc R . . . .
C64 C 1.4398(8) 1.4147(7) 1.2976(5) 0.0244(17) Uani 1 1 d . . . . .
H64 H 1.518844 1.457186 1.320724 0.029 Uiso 1 1 calc R . . . .
C18 C -0.5115(7) -0.3778(6) 0.0947(4) 0.0193(14) Uani 1 1 d . . . . .
C28 C -0.4043(7) -0.5165(7) -0.3072(5) 0.0169(15) Uani 1 1 d . . . . .
H28 H -0.334975 -0.517180 -0.345340 0.020 Uiso 1 1 calc R . . . .
O15 O 1.4953(10) 1.0603(9) 1.1053(6) 0.077(3) Uani 1 1 d . . . . .
C23 C -0.3200(8) -0.4646(7) -0.0316(5) 0.0229(16) Uani 1 1 d . . . . .
H23 H -0.255310 -0.494289 -0.073545 0.027 Uiso 1 1 calc R . . . .
C71 C 0.9633(8) 1.4895(8) 0.6269(5) 0.0268(17) Uani 1 1 d . . . . .
H71A H 0.933862 1.436485 0.568552 0.040 Uiso 1 1 calc GR . . . .
H71B H 1.056862 1.485897 0.633154 0.040 Uiso 1 1 calc GR . . . .
H71C H 0.942906 1.568881 0.633676 0.040 Uiso 1 1 calc GR . . . .
C59 C 1.2860(8) 1.2081(7) 1.0094(5) 0.0249(16) Uani 1 1 d . . . . .
H59 H 1.334690 1.153890 1.023862 0.030 Uiso 1 1 calc R . . . .
C40 C 0.8844(8) 0.8499(7) 0.6175(5) 0.0174(17) Uani 1 1 d . . . . .
C54 C 1.1426(7) 1.3723(6) 0.9647(4) 0.0161(13) Uani 1 1 d . . . . .
C33 C -0.2436(9) -0.6949(7) 0.1952(6) 0.0293(17) Uani 1 1 d . . . . .
H33A H -0.220714 -0.692688 0.254962 0.035 Uiso 1 1 calc R . . . .
H33B H -0.322387 -0.746814 0.174899 0.035 Uiso 1 1 calc R . . . .
C53 C 1.0708(8) 1.4551(6) 0.9419(5) 0.0210(15) Uani 1 1 d . . . . .
H53 H 1.047196 1.524382 0.986472 0.025 Uiso 1 1 calc R . . . .
C67 C 1.5787(13) 0.9998(10) 1.2204(7) 0.055(3) Uani 1 1 d . . . . .
H67A H 1.630372 1.049339 1.272661 0.066 Uiso 1 1 calc R . . . .
H67B H 1.538220 0.933269 1.233346 0.066 Uiso 1 1 calc R . . . .
C56 C 1.6213(10) 1.1718(9) 0.8380(6) 0.044(2) Uani 1 1 d . . . . .
H56A H 1.679563 1.241189 0.850601 0.065 Uiso 1 1 calc GR . . . .
H56B H 1.662806 1.114581 0.856904 0.065 Uiso 1 1 calc GR . . . .
H56C H 1.540924 1.193043 0.869856 0.065 Uiso 1 1 calc GR . . . .
C66 C 1.4733(12) 1.0705(10) 1.1988(8) 0.051(3) Uani 1 1 d . . . . .
H66A H 1.386002 1.038037 1.204988 0.061 Uiso 1 1 calc R . . . .
H66B H 1.481993 1.152706 1.238345 0.061 Uiso 1 1 calc R . . . .
C34 C -0.1712(11) -0.7609(10) 0.0467(7) 0.052(3) Uani 1 1 d . . . . .
H34A H -0.107270 -0.809584 0.009001 0.078 Uiso 1 1 calc GR . . . .
H34B H -0.169587 -0.685920 0.038257 0.078 Uiso 1 1 calc GR . . . .
H34C H -0.257426 -0.799613 0.031252 0.078 Uiso 1 1 calc GR . . . .
C69 C 1.5779(19) 0.9630(15) 1.0667(9) 0.090(5) Uani 1 1 d . . . . .
H69A H 1.631511 0.975950 1.020373 0.108 Uiso 1 1 calc R . . . .
H69B H 1.524545 0.889701 1.040273 0.108 Uiso 1 1 calc R . . . .
C3 C 0.1445(8) 0.0265(8) 0.4115(5) 0.0168(17) Uani 1 1 d . . . . .
C68 C 1.6644(16) 0.9569(14) 1.1422(11) 0.088(5) Uani 1 1 d . . . . .
H68A H 1.688138 0.876325 1.131629 0.105 Uiso 1 1 calc R . . . .
H68B H 1.744190 1.007588 1.150102 0.105 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 N2 2.341(7) . ?
Cd1 O1 2.350(6) . ?
Cd1 O2 2.627(7) . ?
Cd1 O3 2.458(6) . ?
Cd1 N5 2.385(5) 1_666 ?
Cd1 N6 2.402(5) 1_444 ?
Cd1 N1 2.310(7) . ?
O9 C21 1.367(9) . ?
O9 C31 1.426(8) . ?
O7 C13 1.368(9) . ?
O7 C33 1.432(9) . ?
O10 C31 1.379(9) . ?
O10 C32 1.424(9) . ?
O13 C47 1.355(9) . ?
O13 C72 1.409(8) . ?
C37 C36 1.394(11) . ?
C37 C38 1.384(12) . ?
C37 C40 1.482(12) . ?
O11 C51 1.384(8) . ?
O11 C70 1.427(9) . ?
N2 C35 1.337(10) . ?
N2 C39 1.356(11) . ?
O1 N3 1.306(8) . ?
O5 N3 1.204(8) . ?
O12 C70 1.381(9) . ?
O12 C71 1.428(8) . ?
O4 N3 1.239(8) . ?
O2 N4 1.258(9) . ?
O3 N4 1.268(9) . ?
N5 C29 1.347(9) . ?
N5 C28 1.353(9) . ?
N6 C63 1.314(10) . ?
N6 C64 1.365(9) . ?
O8 C33 1.400(10) . ?
O8 C34 1.418(12) . ?
C47 C46 1.399(11) . ?
C47 C48 1.407(11) . ?
O14 C72 1.397(10) . ?
O14 C56 1.431(11) . ?
C2 C1 1.376(12) . ?
C2 C3 1.404(13) . ?
C49 C44 1.403(10) . ?
C49 C48 1.359(10) . ?
O6 N4 1.243(9) . ?
C46 C43 1.435(10) . ?
C46 C50 1.499(10) . ?
C36 C35 1.366(11) . ?
C7 C6 1.410(10) . ?
C7 C8 1.356(10) . ?
C27 C26 1.402(10) . ?
C27 C28 1.369(10) . ?
C6 C11 1.368(11) . ?
C6 C3 1.493(11) . ?
C10 C11 1.431(9) . ?
C10 C9 1.413(11) . ?
C10 C15 1.413(10) . ?
C4 C5 1.370(11) . ?
C4 C3 1.377(12) . ?
C1 N1 1.345(11) . ?
C44 C43 1.427(10) . ?
C44 C45 1.411(9) . ?
N1 C5 1.373(11) . ?
C21 C16 1.384(11) . ?
C21 C20 1.423(11) . ?
C43 C42 1.403(10) . ?
C63 C62 1.404(11) . ?
C42 C41 1.363(10) . ?
C13 C14 1.406(10) . ?
C13 C12 1.394(11) . ?
C8 C9 1.425(11) . ?
C61 C62 1.398(10) . ?
C61 C58 1.479(10) . ?
C61 C65 1.382(10) . ?
C41 C40 1.438(11) . ?
C52 C51 1.416(10) . ?
C52 C53 1.362(10) . ?
C30 C26 1.392(10) . ?
C30 C29 1.358(10) . ?
C9 C12 1.422(10) . ?
C26 C24 1.469(10) . ?
C16 C12 1.499(10) . ?
C16 C17 1.420(10) . ?
C15 C14 1.361(10) . ?
C50 C55 1.424(9) . ?
C50 C51 1.375(10) . ?
C45 C40 1.358(11) . ?
C58 C57 1.397(10) . ?
C58 C59 1.402(11) . ?
C65 C64 1.372(10) . ?
C55 C60 1.402(10) . ?
C55 C54 1.430(9) . ?
C20 C19 1.362(10) . ?
C24 C25 1.376(10) . ?
C24 C23 1.416(11) . ?
C19 C18 1.434(10) . ?
C17 C22 1.420(10) . ?
C17 C18 1.401(10) . ?
C38 C39 1.385(12) . ?
C57 C54 1.421(10) . ?
C25 C18 1.424(9) . ?
C60 C59 1.388(11) . ?
C22 C23 1.373(11) . ?
O15 C66 1.469(14) . ?
O15 C69 1.435(17) . ?
C54 C53 1.412(10) . ?
C67 C66 1.514(15) . ?
C67 C68 1.475(16) . ?
C69 C68 1.51(2) . ?

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
N2 Cd1 O1 91.7(2) . . ?
N2 Cd1 O2 89.3(2) . . ?
N2 Cd1 O3 84.3(2) . . ?
N2 Cd1 N5 84.8(2) . 1_666 ?
N2 Cd1 N6 97.5(2) . 1_444 ?
O1 Cd1 O2 151.99(18) . . ?
O1 Cd1 O3 157.92(17) . . ?
O1 Cd1 N5 77.4(2) . 1_666 ?
O1 Cd1 N6 83.4(2) . 1_444 ?
O3 Cd1 O2 49.92(18) . . ?
N5 Cd1 O2 74.9(2) 1_666 . ?
N5 Cd1 O3 123.7(2) 1_666 . ?
N5 Cd1 N6 160.66(17) 1_666 1_444 ?
N6 Cd1 O2 124.2(2) 1_444 . ?
N6 Cd1 O3 75.7(2) 1_444 . ?
N1 Cd1 N2 176.6(3) . . ?
N1 Cd1 O1 90.0(2) . . ?
N1 Cd1 O2 87.9(2) . . ?
N1 Cd1 O3 95.2(2) . . ?
N1 Cd1 N5 92.7(2) . 1_666 ?
N1 Cd1 N6 85.5(2) . 1_444 ?
C21 O9 C31 118.6(6) . . ?
C13 O7 C33 118.7(6) . . ?
C31 O10 C32 113.1(6) . . ?
C47 O13 C72 119.6(6) . . ?
C36 C37 C40 122.8(8) . . ?
C38 C37 C36 115.6(8) . . ?
C38 C37 C40 121.6(8) . . ?
C51 O11 C70 116.4(5) . . ?
C35 N2 Cd1 115.7(5) . . ?
C35 N2 C39 117.6(7) . . ?
C39 N2 Cd1 124.8(6) . . ?
N3 O1 Cd1 121.0(4) . . ?
C70 O12 C71 112.9(6) . . ?
N4 O2 Cd1 92.4(5) . . ?
N4 O3 Cd1 100.3(4) . . ?
C29 N5 Cd1 127.5(5) . 1_444 ?
C29 N5 C28 114.8(6) . . ?
C28 N5 Cd1 117.6(5) . 1_444 ?
C63 N6 Cd1 125.3(5) . 1_666 ?
C63 N6 C64 116.6(6) . . ?
C64 N6 Cd1 117.7(5) . 1_666 ?
O5 N3 O1 118.8(6) . . ?
O5 N3 O4 122.8(7) . . ?
O4 N3 O1 118.4(6) . . ?
C33 O8 C34 112.9(7) . . ?
O13 C47 C46 116.0(7) . . ?
O13 C47 C48 124.3(7) . . ?
C46 C47 C48 119.7(7) . . ?
C72 O14 C56 111.5(7) . . ?
C1 C2 C3 118.4(9) . . ?
C48 C49 C44 120.7(7) . . ?
O2 N4 O3 116.8(7) . . ?
O6 N4 O2 121.2(7) . . ?
O6 N4 O3 122.0(7) . . ?
C47 C46 C43 119.7(7) . . ?
C47 C46 C50 119.8(6) . . ?
C43 C46 C50 120.4(7) . . ?
C35 C36 C37 120.6(8) . . ?
C8 C7 C6 121.1(7) . . ?
C28 C27 C26 119.2(7) . . ?
C7 C6 C3 120.4(7) . . ?
C11 C6 C7 118.9(7) . . ?
C11 C6 C3 120.7(7) . . ?
C9 C10 C11 119.8(7) . . ?
C9 C10 C15 119.1(6) . . ?
C15 C10 C11 121.1(6) . . ?
C5 C4 C3 120.6(8) . . ?
N1 C1 C2 124.7(9) . . ?
C49 C44 C43 119.8(6) . . ?
C49 C44 C45 121.3(6) . . ?
C45 C44 C43 118.9(7) . . ?
C1 N1 Cd1 123.1(6) . . ?
C1 N1 C5 115.9(7) . . ?
C5 N1 Cd1 118.5(5) . . ?
C49 C48 C47 121.5(7) . . ?
O9 C21 C16 117.2(7) . . ?
O9 C21 C20 122.2(7) . . ?
C16 C21 C20 120.5(7) . . ?
C44 C43 C46 118.6(7) . . ?
C42 C43 C46 123.4(7) . . ?
C42 C43 C44 118.0(7) . . ?
N6 C63 C62 124.9(7) . . ?
C41 C42 C43 121.9(7) . . ?
O7 C13 C14 124.0(7) . . ?
O7 C13 C12 115.5(6) . . ?
C12 C13 C14 120.4(7) . . ?
C7 C8 C9 122.0(7) . . ?
O10 C31 O9 112.6(5) . . ?
C62 C61 C58 121.7(6) . . ?
C65 C61 C62 116.7(6) . . ?
C65 C61 C58 121.6(6) . . ?
C42 C41 C40 120.4(7) . . ?
C53 C52 C51 120.8(7) . . ?
C6 C11 C10 121.1(7) . . ?
C61 C62 C63 118.1(7) . . ?
C29 C30 C26 120.6(6) . . ?
C10 C9 C8 117.1(7) . . ?
C10 C9 C12 120.0(7) . . ?
C12 C9 C8 122.9(7) . . ?
C27 C26 C24 120.5(6) . . ?
C30 C26 C27 116.1(6) . . ?
C30 C26 C24 123.3(6) . . ?
N5 C29 C30 124.4(6) . . ?
C4 C5 N1 122.6(7) . . ?
C21 C16 C12 120.1(6) . . ?
C21 C16 C17 119.0(7) . . ?
C17 C16 C12 120.9(6) . . ?
C14 C15 C10 120.6(7) . . ?
C15 C14 C13 120.9(7) . . ?
C55 C50 C46 120.5(6) . . ?
C51 C50 C46 120.1(6) . . ?
C51 C50 C55 119.3(6) . . ?
C40 C45 C44 122.6(7) . . ?
N2 C35 C36 123.3(7) . . ?
C57 C58 C61 119.8(6) . . ?
C57 C58 C59 119.0(7) . . ?
C59 C58 C61 121.2(7) . . ?
C64 C65 C61 121.6(7) . . ?
O14 C72 O13 112.3(6) . . ?
C50 C55 C54 119.2(6) . . ?
C60 C55 C50 122.5(6) . . ?
C60 C55 C54 118.3(6) . . ?
C19 C20 C21 120.8(7) . . ?
C13 C12 C9 118.9(7) . . ?
C13 C12 C16 120.2(6) . . ?
C9 C12 C16 120.9(7) . . ?
O11 C51 C52 120.9(6) . . ?
C50 C51 O11 118.0(6) . . ?
C50 C51 C52 121.0(7) . . ?
C25 C24 C26 121.6(7) . . ?
C25 C24 C23 118.0(6) . . ?
C23 C24 C26 120.5(6) . . ?
C20 C19 C18 119.9(7) . . ?
C16 C17 C22 122.2(6) . . ?
C18 C17 C16 120.7(6) . . ?
C18 C17 C22 117.1(7) . . ?
C37 C38 C39 121.7(8) . . ?
C58 C57 C54 120.6(6) . . ?
C24 C25 C18 120.9(7) . . ?
O12 C70 O11 113.4(6) . . ?
C59 C60 C55 121.2(7) . . ?
C23 C22 C17 121.2(7) . . ?
N2 C39 C38 121.0(8) . . ?
N6 C64 C65 122.0(7) . . ?
C17 C18 C19 119.1(6) . . ?
C17 C18 C25 121.1(7) . . ?
C25 C18 C19 119.8(7) . . ?
N5 C28 C27 124.8(7) . . ?
C69 O15 C66 107.4(9) . . ?
C22 C23 C24 121.7(7) . . ?
C60 C59 C58 121.2(7) . . ?
C41 C40 C37 118.9(7) . . ?
C45 C40 C37 123.1(8) . . ?
C45 C40 C41 118.0(7) . . ?
C57 C54 C55 119.7(7) . . ?
C53 C54 C55 119.6(6) . . ?
C53 C54 C57 120.7(6) . . ?
O8 C33 O7 113.4(6) . . ?
C52 C53 C54 120.0(6) . . ?
C68 C67 C66 108.4(10) . . ?
O15 C66 C67 105.1(9) . . ?
O15 C69 C68 106.6(11) . . ?
C2 C3 C6 120.6(8) . . ?
C4 C3 C2 117.8(8) . . ?
C4 C3 C6 121.6(8) . . ?
C67 C68 C69 102.4(12) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.156 -0.144 -0.054 369.1 90.1 ?
2 0.551 0.335 0.025 11.4 0.0 ?

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

data_R-L-Cd
_database_code_depnum_ccdc_archive 'CCDC 1891270'
_audit_update_record             
;
2019-01-16 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_audit_creation_date             2019-01-15
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            R-L-Cd
_chemical_name_systematic        .
_chemical_formula_moiety         'C68 H56 Cd N6 O14, C4 H8 O'
_chemical_formula_sum            'C72 H64 Cd N6 O15'
_chemical_formula_weight         1365.69
_chemical_absolute_configuration .
_chemical_melting_point          'Not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1560(3)
_cell_length_b                   12.1202(3)
_cell_length_c                   15.9290(4)
_cell_angle_alpha                110.664(2)
_cell_angle_beta                 90.320(2)
_cell_angle_gamma                93.114(2)
_cell_volume                     1831.25(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8979
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.0790
_cell_measurement_theta_min      3.9450
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    2.928
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12438
_diffrn_reflns_point_group_measured_fraction_full 0.590
_diffrn_reflns_point_group_measured_fraction_max 0.572
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.551
_diffrn_reflns_theta_min         3.905
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   34.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5047   37.0000  -30.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega   36.00   78.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       40.5047  -99.0000  -60.0000 42

#__ type_ start__ end____ width___ exp.time_
  3 omega   29.00   97.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  -45.0000   60.0000 68

#__ type_ start__ end____ width___ exp.time_
  4 omega   78.00  105.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  -94.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   32.00  109.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  -94.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
  6 omega   58.00  117.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446 -125.0000  -60.0000 59

#__ type_ start__ end____ width___ exp.time_
  7 omega   59.00   89.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  -30.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega   73.00  175.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446   30.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
  9 omega  117.00  177.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  125.0000  -60.0000 60

#__ type_ start__ end____ width___ exp.time_
 10 omega   96.00  123.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  125.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   25.00   91.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  -30.0000 -180.0000 66

#__ type_ start__ end____ width___ exp.time_
 12 omega    4.00   42.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       40.5047  -99.0000 -120.0000 38

#__ type_ start__ end____ width___ exp.time_
 13 omega   28.00   99.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  -94.0000   60.0000 71

#__ type_ start__ end____ width___ exp.time_
 14 omega   32.00   82.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  -45.0000  150.0000 50

#__ type_ start__ end____ width___ exp.time_
 15 omega   76.00  173.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446   45.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
 16 omega  111.00  166.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  125.0000  120.0000 55

#__ type_ start__ end____ width___ exp.time_
 17 omega  -70.00   30.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5047   57.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
 18 omega -111.00  -21.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5047  -57.0000   30.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1367547000
_diffrn_orient_matrix_UB_12      -0.0474940000
_diffrn_orient_matrix_UB_13      0.0177915000
_diffrn_orient_matrix_UB_21      -0.0482816000
_diffrn_orient_matrix_UB_22      -0.0107525000
_diffrn_orient_matrix_UB_23      -0.0945790000
_diffrn_orient_matrix_UB_31      0.0454006000
_diffrn_orient_matrix_UB_32      -0.1270832000
_diffrn_orient_matrix_UB_33      -0.0378157000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.182
_reflns_Friedel_fraction_full    0.186
_reflns_Friedel_fraction_max     0.176
_reflns_number_gt                8146
_reflns_number_total             8179
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.034
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.050(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         8179
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0651P)²+4.4633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1153
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C65(H65A,H65B), C33(H33A,H33B), C67(H67A,H67B), C72(H72A,
 H72B), C71(H71A,H71B), C69(H69A,H69B), C70(H70A,H70B)
2.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C35(H35), C7(H7), C46(H46), C30(H30), C15(H15), C61(H61), C8(H8),
 C27(H27), C47(H47), C38(H38), C4(H4), C11(H11), C28(H28), C52(H52), C44(H44),
 C5(H5), C14(H14), C45(H45), C18(H18), C62(H62), C59(H59), C39(H39), C19(H19),
 C41(H41), C29(H29), C56(H56), C2(H2), C25(H25), C64(H64), C24(H24), C63(H63),
 C22(H22), C58(H58), C1(H1), C53(H53)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.41707(2) 0.49297(2) 0.53468(2) 0.01562(10) Uani 1 1 d . . . . .
O13 O 1.1394(5) 1.4636(4) 0.8285(3) 0.0267(10) Uani 1 1 d . . . . .
O11 O 1.2894(4) 1.1730(4) 0.6616(3) 0.0209(9) Uani 1 1 d . . . . .
O9 O -0.5244(4) -0.3208(4) 0.2873(3) 0.0251(10) Uani 1 1 d . . . . .
O7 O -0.1669(4) -0.4166(4) 0.3336(3) 0.0203(9) Uani 1 1 d . . . . .
O1 O 0.5973(5) 0.3767(4) 0.4821(3) 0.0245(10) Uani 1 1 d . . . . .
O12 O 1.3273(5) 0.9735(4) 0.5940(3) 0.0289(10) Uani 1 1 d . . . . .
O8 O -0.0294(4) -0.5659(4) 0.3377(3) 0.0256(10) Uani 1 1 d . . . . .
O5 O 0.7677(4) 0.3305(5) 0.5427(3) 0.0348(12) Uani 1 1 d . . . . .
O2 O 0.2499(5) 0.5990(5) 0.6397(3) 0.0302(11) Uani 1 1 d . . . . .
O4 O 0.5757(5) 0.2559(4) 0.5561(3) 0.0296(10) Uani 1 1 d . . . . .
N1 N 0.5487(6) 0.6604(6) 0.5475(4) 0.0208(13) Uani 1 1 d . . . . .
O3 O 0.2180(6) 0.6065(5) 0.5082(4) 0.0370(12) Uani 1 1 d . . . . .
N2 N 0.2753(6) 0.3280(5) 0.5124(4) 0.0166(12) Uani 1 1 d . . . . .
N3 N -0.4963(6) -0.4892(5) -0.3220(3) 0.0206(11) Uani 1 1 d . . . . .
N4 N 1.3940(6) 1.4391(5) 1.3750(3) 0.0213(11) Uani 1 1 d . . . . .
C36 C 0.0661(7) 0.2330(7) 0.5259(5) 0.0174(14) Uani 1 1 d . . . . .
H36 H -0.009847 0.234542 0.558567 0.021 Uiso 1 1 calc R . . . .
N5 N 0.6478(5) 0.3212(5) 0.5288(4) 0.0200(11) Uani 1 1 d . . . . .
C35 C 0.1597(7) 0.3272(7) 0.5528(5) 0.0173(14) Uani 1 1 d . . . . .
H35 H 0.141412 0.393703 0.601636 0.021 Uiso 1 1 calc R . . . .
O10 O -0.7235(5) -0.2338(5) 0.2868(4) 0.0350(12) Uani 1 1 d . . . . .
O14 O 1.0090(5) 1.6257(5) 0.8908(4) 0.0384(12) Uani 1 1 d . . . . .
C10 C 0.8724(6) 1.1757(6) 0.7099(4) 0.0197(12) Uani 1 1 d . . . . .
N6 N 0.1764(6) 0.6260(5) 0.5870(4) 0.0249(12) Uani 1 1 d . . . . .
C9 C 0.9999(6) 1.1595(6) 0.7404(4) 0.0152(13) Uani 1 1 d . . . . .
C7 C 0.9451(6) 0.9476(6) 0.6894(4) 0.0206(12) Uani 1 1 d . . . . .
H7 H 0.969379 0.872244 0.683130 0.025 Uiso 1 1 calc R . . . .
O6 O 0.0708(5) 0.6715(5) 0.6108(4) 0.0447(14) Uani 1 1 d . . . . .
C46 C -0.3723(6) -0.0333(6) 0.4310(4) 0.0211(12) Uani 1 1 d . . . . .
H46 H -0.394685 0.036480 0.475122 0.025 Uiso 1 1 calc R . . . .
C31 C 1.3617(6) 1.0884(6) 0.5980(4) 0.0236(13) Uani 1 1 d . . . . .
H31A H 1.346540 1.093564 0.539379 0.028 Uiso 1 1 calc R . . . .
H31B H 1.455031 1.105979 0.613099 0.028 Uiso 1 1 calc R . . . .
C30 C 1.2462(7) 1.3708(7) 1.2475(5) 0.0267(14) Uani 1 1 d . . . . .
H30 H 1.160204 1.346516 1.225958 0.032 Uiso 1 1 calc R . . . .
C15 C 0.8358(6) 1.2909(5) 0.7209(4) 0.0190(12) Uani 1 1 d . . . . .
H15 H 0.752596 1.301754 0.701411 0.023 Uiso 1 1 calc R . . . .
C12 C 1.0889(6) 1.2606(6) 0.7800(4) 0.0178(13) Uani 1 1 d . . . . .
C61 C -0.3390(7) -0.4097(7) -0.1977(5) 0.0288(15) Uani 1 1 d . . . . .
H61 H -0.257860 -0.370015 -0.176154 0.035 Uiso 1 1 calc R . . . .
C8 C 1.0328(6) 1.0430(6) 0.7292(4) 0.0197(12) Uani 1 1 d . . . . .
H8 H 1.115116 1.030822 0.749011 0.024 Uiso 1 1 calc R . . . .
C48 C -0.4323(7) -0.2278(6) 0.3267(4) 0.0212(14) Uani 1 1 d . . . . .
C42 C -0.2401(6) -0.0470(6) 0.4032(4) 0.0184(12) Uani 1 1 d . . . . .
C27 C 1.4711(6) 1.4067(6) 1.2259(4) 0.0208(12) Uani 1 1 d . . . . .
H27 H 1.541429 1.409730 1.189509 0.025 Uiso 1 1 calc R . . . .
C49 C -0.3046(6) -0.2472(6) 0.2977(4) 0.0149(12) Uani 1 1 d . . . . .
C60 C -0.4197(6) -0.4475(6) -0.1428(4) 0.0198(12) Uani 1 1 d . . . . .
C32 C 1.2096(7) 0.9250(6) 0.5417(4) 0.0299(14) Uani 1 1 d . . . . .
H32A H 1.225139 0.914198 0.479940 0.045 Uiso 1 1 calc GR . . . .
H32B H 1.140299 0.977942 0.563124 0.045 Uiso 1 1 calc GR . . . .
H32C H 1.184279 0.850139 0.546678 0.045 Uiso 1 1 calc GR . . . .
C47 C -0.4671(6) -0.1216(6) 0.3936(4) 0.0215(13) Uani 1 1 d . . . . .
H47 H -0.553873 -0.112171 0.411884 0.026 Uiso 1 1 calc R . . . .
C37 C 0.0875(7) 0.1365(7) 0.4496(5) 0.0188(15) Uani 1 1 d . . . . .
C51 C -0.2004(6) -0.4384(6) 0.2456(4) 0.0195(13) Uani 1 1 d . . . . .
C38 C 0.2083(7) 0.1365(6) 0.4075(4) 0.0225(13) Uani 1 1 d . . . . .
H38 H 0.227832 0.072237 0.357230 0.027 Uiso 1 1 calc R . . . .
C4 C 0.5908(7) 0.8679(6) 0.6349(5) 0.0238(14) Uani 1 1 d . . . . .
H4 H 0.557882 0.939424 0.669745 0.029 Uiso 1 1 calc R . . . .
C11 C 0.7853(6) 1.0753(5) 0.6690(4) 0.0183(12) Uani 1 1 d . . . . .
H11 H 0.702538 1.086030 0.648835 0.022 Uiso 1 1 calc R . . . .
C28 C 1.4912(6) 1.4375(6) 1.3179(4) 0.0206(12) Uani 1 1 d . . . . .
H28 H 1.576886 1.458220 1.341265 0.025 Uiso 1 1 calc R . . . .
C52 C -0.1649(6) -0.5433(6) 0.1768(4) 0.0221(12) Uani 1 1 d . . . . .
H52 H -0.116301 -0.597130 0.191420 0.027 Uiso 1 1 calc R . . . .
C44 C -0.0728(6) -0.1645(5) 0.3115(4) 0.0176(12) Uani 1 1 d . . . . .
H44 H -0.048221 -0.234088 0.268093 0.021 Uiso 1 1 calc R . . . .
C55 C -0.3102(6) -0.3788(6) 0.1347(4) 0.0173(12) Uani 1 1 d . . . . .
C5 C 0.5078(7) 0.7682(6) 0.5987(5) 0.0244(14) Uani 1 1 d . . . . .
H5 H 0.418253 0.774808 0.609863 0.029 Uiso 1 1 calc R . . . .
C14 C 0.9216(7) 1.3855(6) 0.7596(4) 0.0236(13) Uani 1 1 d . . . . .
H14 H 0.896015 1.461033 0.767737 0.028 Uiso 1 1 calc R . . . .
C45 C 0.0211(6) -0.0730(6) 0.3494(4) 0.0213(13) Uani 1 1 d . . . . .
H45 H 0.108724 -0.082268 0.333067 0.026 Uiso 1 1 calc R . . . .
C40 C -0.0154(7) 0.0326(7) 0.4118(5) 0.0207(15) Uani 1 1 d . . . . .
C18 C 1.4493(6) 1.1873(6) 0.7813(4) 0.0246(13) Uani 1 1 d . . . . .
H18 H 1.513944 1.156038 0.739901 0.030 Uiso 1 1 calc R . . . .
C62 C -0.3805(6) -0.4319(6) -0.2862(4) 0.0225(14) Uani 1 1 d . . . . .
H62 H -0.325103 -0.405663 -0.322402 0.027 Uiso 1 1 calc R . . . .
C59 C -0.3824(7) -0.2997(6) 0.1085(4) 0.0240(13) Uani 1 1 d . . . . .
H59 H -0.407239 -0.230543 0.152324 0.029 Uiso 1 1 calc R . . . .
C39 C 0.2984(6) 0.2325(6) 0.4409(4) 0.0209(13) Uani 1 1 d . . . . .
H39 H 0.378425 0.230655 0.412535 0.025 Uiso 1 1 calc R . . . .
C19 C 1.4782(6) 1.2202(6) 0.8713(4) 0.0256(14) Uani 1 1 d . . . . .
H19 H 1.562988 1.212831 0.890286 0.031 Uiso 1 1 calc R . . . .
C17 C 1.3213(7) 1.2005(6) 0.7505(4) 0.0201(14) Uani 1 1 d . . . . .
C3 C 0.7259(7) 0.8596(7) 0.6182(5) 0.0184(15) Uani 1 1 d . . . . .
C20 C 1.3823(6) 1.2647(6) 0.9350(4) 0.0228(13) Uani 1 1 d . . . . .
C41 C -0.1426(6) 0.0466(5) 0.4401(4) 0.0174(11) Uani 1 1 d . . . . .
H41 H -0.164912 0.117127 0.483396 0.021 Uiso 1 1 calc R . . . .
C26 C 1.3431(6) 1.3709(6) 1.1883(4) 0.0244(13) Uani 1 1 d . . . . .
C29 C 1.2729(6) 1.4056(6) 1.3384(4) 0.0193(13) Uani 1 1 d . . . . .
H29 H 1.203288 1.405867 1.376103 0.023 Uiso 1 1 calc R . . . .
C13 C 1.0504(7) 1.3704(6) 0.7879(5) 0.0232(14) Uani 1 1 d . . . . .
O15 O 0.3746(9) 0.8230(8) 0.9194(5) 0.072(2) Uani 1 1 d . . . . .
C21 C 1.2527(6) 1.2794(6) 0.9065(4) 0.0239(13) Uani 1 1 d . . . . .
C56 C -0.3101(6) -0.5043(5) -0.0252(4) 0.0207(12) Uani 1 1 d . . . . .
H56 H -0.284938 -0.572141 -0.070288 0.025 Uiso 1 1 calc R . . . .
C2 C 0.7676(7) 0.7542(8) 0.5638(5) 0.0241(17) Uani 1 1 d . . . . .
H2 H 0.856223 0.746965 0.549699 0.029 Uiso 1 1 calc R . . . .
C25 C 1.1576(6) 1.3251(6) 0.9710(4) 0.0231(13) Uani 1 1 d . . . . .
H25 H 1.073764 1.336528 0.952982 0.028 Uiso 1 1 calc R . . . .
C23 C 1.3162(6) 1.3384(6) 1.0904(4) 0.0229(13) Uani 1 1 d . . . . .
C6 C 0.8187(7) 0.9617(8) 0.6578(5) 0.0226(16) Uani 1 1 d . . . . .
C64 C -0.5385(7) -0.5080(6) -0.1802(5) 0.0286(15) Uani 1 1 d . . . . .
H64 H -0.595168 -0.536665 -0.145959 0.034 Uiso 1 1 calc R . . . .
C16 C 1.2231(6) 1.2459(5) 0.8121(4) 0.0187(12) Uani 1 1 d . . . . .
C24 C 1.1872(6) 1.3533(6) 1.0608(4) 0.0242(13) Uani 1 1 d . . . . .
H24 H 1.122611 1.382380 1.102782 0.029 Uiso 1 1 calc R . . . .
C63 C -0.5719(6) -0.5253(6) -0.2677(4) 0.0242(13) Uani 1 1 d . . . . .
H63 H -0.652622 -0.564804 -0.290445 0.029 Uiso 1 1 calc R . . . .
C54 C -0.2735(6) -0.4840(6) 0.0659(4) 0.0200(12) Uani 1 1 d . . . . .
C50 C -0.2719(5) -0.3579(5) 0.2259(4) 0.0145(11) Uani 1 1 d . . . . .
C65 C -0.0365(6) -0.4480(7) 0.3516(4) 0.0263(14) Uani 1 1 d . . . . .
H65A H 0.025884 -0.426503 0.313243 0.032 Uiso 1 1 calc R . . . .
H65B H -0.010487 -0.402418 0.413348 0.032 Uiso 1 1 calc R . . . .
C22 C 1.4116(6) 1.2968(6) 1.0291(4) 0.0241(13) Uani 1 1 d . . . . .
H22 H 1.496044 1.289144 1.048445 0.029 Uiso 1 1 calc R . . . .
C57 C -0.3816(6) -0.4255(6) -0.0471(4) 0.0216(12) Uani 1 1 d . . . . .
C43 C -0.2069(7) -0.1539(7) 0.3381(4) 0.0200(14) Uani 1 1 d . . . . .
C66 C -0.0937(7) -0.6006(7) 0.4047(5) 0.0291(14) Uani 1 1 d . . . . .
H66A H -0.070188 -0.678555 0.398956 0.044 Uiso 1 1 calc GR . . . .
H66B H -0.187532 -0.600576 0.396968 0.044 Uiso 1 1 calc GR . . . .
H66C H -0.066712 -0.546117 0.463091 0.044 Uiso 1 1 calc GR . . . .
C58 C -0.4169(7) -0.3209(6) 0.0218(4) 0.0252(14) Uani 1 1 d . . . . .
H58 H -0.464218 -0.266260 0.007218 0.030 Uiso 1 1 calc R . . . .
C33 C 1.1086(7) 1.5810(6) 0.8333(5) 0.0300(14) Uani 1 1 d . . . . .
H33A H 1.187115 1.633622 0.852759 0.036 Uiso 1 1 calc R . . . .
H33B H 1.083304 1.578395 0.773765 0.036 Uiso 1 1 calc R . . . .
C67 C -0.6560(6) -0.3099(7) 0.3171(5) 0.0295(15) Uani 1 1 d . . . . .
H67A H -0.702356 -0.387222 0.295906 0.035 Uiso 1 1 calc R . . . .
H67B H -0.655053 -0.280748 0.382218 0.035 Uiso 1 1 calc R . . . .
C1 C 0.6777(8) 0.6566(8) 0.5289(6) 0.0284(18) Uani 1 1 d . . . . .
H1 H 0.708527 0.585768 0.491152 0.034 Uiso 1 1 calc R . . . .
C68 C -0.7523(8) -0.2824(9) 0.1928(5) 0.048(2) Uani 1 1 d . . . . .
H68A H -0.682090 -0.329937 0.163083 0.072 Uiso 1 1 calc GR . . . .
H68B H -0.760962 -0.219534 0.170008 0.072 Uiso 1 1 calc GR . . . .
H68C H -0.833393 -0.330365 0.182012 0.072 Uiso 1 1 calc GR . . . .
C53 C -0.2013(6) -0.5658(6) 0.0894(4) 0.0239(13) Uani 1 1 d . . . . .
H53 H -0.178584 -0.635312 0.045105 0.029 Uiso 1 1 calc R . . . .
C72 C 0.3876(9) 0.8158(8) 0.8299(7) 0.048(2) Uani 1 1 d . . . . .
H72A H 0.377249 0.733940 0.790146 0.058 Uiso 1 1 calc R . . . .
H72B H 0.474515 0.847198 0.821782 0.058 Uiso 1 1 calc R . . . .
C71 C 0.2864(11) 0.8838(10) 0.8084(7) 0.060(3) Uani 1 1 d . . . . .
H71A H 0.326481 0.945198 0.789323 0.072 Uiso 1 1 calc R . . . .
H71B H 0.227268 0.832799 0.760846 0.072 Uiso 1 1 calc R . . . .
C34 C 1.0388(11) 1.6476(9) 0.9830(5) 0.053(2) Uani 1 1 d . . . . .
H34A H 1.007822 1.580678 0.997935 0.079 Uiso 1 1 calc GR . . . .
H34B H 0.996195 1.716356 1.019690 0.079 Uiso 1 1 calc GR . . . .
H34C H 1.132502 1.660451 0.993634 0.079 Uiso 1 1 calc GR . . . .
C69 C 0.288(2) 0.9131(13) 0.9564(10) 0.110(7) Uani 1 1 d . . . . .
H69A H 0.227227 0.890481 0.995140 0.132 Uiso 1 1 calc R . . . .
H69B H 0.337638 0.984952 0.992519 0.132 Uiso 1 1 calc R . . . .
C70 C 0.217(2) 0.9341(16) 0.8891(11) 0.115(6) Uani 1 1 d . . . . .
H70A H 0.210956 1.018352 0.903089 0.138 Uiso 1 1 calc R . . . .
H70B H 0.128124 0.897654 0.883029 0.138 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 2.346(5) . ?
Cd1 O2 2.466(5) . ?
Cd1 N1 2.315(6) . ?
Cd1 O3 2.619(6) . ?
Cd1 N2 2.319(6) . ?
Cd1 N3 2.375(5) 1_666 ?
Cd1 N4 2.399(5) 1_444 ?
O13 C13 1.370(8) . ?
O13 C33 1.450(8) . ?
O11 C31 1.405(8) . ?
O11 C17 1.367(8) . ?
O9 C48 1.385(8) . ?
O9 C67 1.419(8) . ?
O7 C51 1.369(7) . ?
O7 C65 1.451(7) . ?
O1 N5 1.287(7) . ?
O12 C31 1.396(9) . ?
O12 C32 1.427(9) . ?
O8 C65 1.373(9) . ?
O8 C66 1.427(8) . ?
O5 N5 1.228(7) . ?
O2 N6 1.259(8) . ?
O4 N5 1.239(7) . ?
N1 C5 1.362(10) . ?
N1 C1 1.343(11) . ?
O3 N6 1.271(8) . ?
N2 C35 1.343(9) . ?
N2 C39 1.339(9) . ?
N3 C62 1.347(8) . ?
N3 C63 1.330(9) . ?
N4 C28 1.342(8) . ?
N4 C29 1.337(9) . ?
C36 H36 0.9300 . ?
C36 C35 1.387(11) . ?
C36 C37 1.385(10) . ?
C35 H35 0.9300 . ?
O10 C67 1.391(9) . ?
O10 C68 1.424(9) . ?
O14 C33 1.370(9) . ?
O14 C34 1.425(10) . ?
C10 C9 1.428(9) . ?
C10 C15 1.415(9) . ?
C10 C11 1.416(9) . ?
N6 O6 1.233(9) . ?
C9 C12 1.429(9) . ?
C9 C8 1.418(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.377(9) . ?
C7 C6 1.418(9) . ?
C46 H46 0.9300 . ?
C46 C42 1.416(8) . ?
C46 C47 1.363(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C30 H30 0.9300 . ?
C30 C26 1.368(10) . ?
C30 C29 1.378(9) . ?
C15 H15 0.9300 . ?
C15 C14 1.358(9) . ?
C12 C13 1.371(10) . ?
C12 C16 1.495(9) . ?
C61 H61 0.9300 . ?
C61 C60 1.378(10) . ?
C61 C62 1.396(9) . ?
C8 H8 0.9300 . ?
C48 C49 1.384(9) . ?
C48 C47 1.415(9) . ?
C42 C41 1.419(8) . ?
C42 C43 1.404(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.390(8) . ?
C27 C26 1.408(9) . ?
C49 C50 1.479(9) . ?
C49 C43 1.427(9) . ?
C60 C64 1.391(9) . ?
C60 C57 1.496(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C47 H47 0.9300 . ?
C37 C38 1.402(10) . ?
C37 C40 1.535(11) . ?
C51 C52 1.420(10) . ?
C51 C50 1.368(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(9) . ?
C4 C3 1.401(10) . ?
C11 H11 0.9300 . ?
C11 C6 1.385(11) . ?
C28 H28 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.366(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.382(9) . ?
C44 C43 1.428(9) . ?
C55 C59 1.410(9) . ?
C55 C54 1.427(9) . ?
C55 C50 1.431(8) . ?
C5 H5 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.423(10) . ?
C45 H45 0.9300 . ?
C45 C40 1.386(10) . ?
C40 C41 1.370(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(9) . ?
C18 C17 1.423(9) . ?
C62 H62 0.9300 . ?
C59 H59 0.9300 . ?
C59 C58 1.353(9) . ?
C39 H39 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.396(9) . ?
C17 C16 1.396(9) . ?
C3 C2 1.358(11) . ?
C3 C6 1.461(11) . ?
C20 C21 1.430(8) . ?
C20 C22 1.435(8) . ?
C41 H41 0.9300 . ?
C26 C23 1.487(9) . ?
C29 H29 0.9300 . ?
O15 C72 1.405(12) . ?
O15 C69 1.404(14) . ?
C21 C25 1.401(10) . ?
C21 C16 1.439(9) . ?
C56 H56 0.9300 . ?
C56 C54 1.427(8) . ?
C56 C57 1.368(9) . ?
C2 H2 0.9300 . ?
C2 C1 1.399(12) . ?
C25 H25 0.9300 . ?
C25 C24 1.375(9) . ?
C23 C24 1.432(9) . ?
C23 C22 1.365(9) . ?
C64 H64 0.9300 . ?
C64 C63 1.371(9) . ?
C24 H24 0.9300 . ?
C63 H63 0.9300 . ?
C54 C53 1.413(9) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C22 H22 0.9300 . ?
C57 C58 1.419(10) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C58 H58 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C1 H1 0.9300 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C53 H53 0.9300 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C71 1.463(13) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C70 1.424(18) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.39(2) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?

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 158.67(15) . . ?
O1 Cd1 O3 151.27(17) . . ?
O1 Cd1 N3 83.58(19) . 1_666 ?
O1 Cd1 N4 77.32(19) . 1_444 ?
O2 Cd1 O3 49.97(17) . . ?
N1 Cd1 O1 89.8(2) . . ?
N1 Cd1 O2 95.3(2) . . ?
N1 Cd1 O3 86.8(2) . . ?
N1 Cd1 N2 175.2(2) . . ?
N1 Cd1 N3 86.9(2) . 1_666 ?
N1 Cd1 N4 92.0(2) . 1_444 ?
N2 Cd1 O1 92.1(2) . . ?
N2 Cd1 O2 84.49(19) . . ?
N2 Cd1 O3 89.4(2) . . ?
N2 Cd1 N3 97.7(2) . 1_666 ?
N2 Cd1 N4 84.1(2) . 1_444 ?
N3 Cd1 O2 76.05(19) 1_666 . ?
N3 Cd1 O3 124.64(19) 1_666 . ?
N3 Cd1 N4 160.88(17) 1_666 1_444 ?
N4 Cd1 O2 123.03(19) 1_444 . ?
N4 Cd1 O3 74.30(19) 1_444 . ?
C13 O13 C33 119.2(5) . . ?
C17 O11 C31 118.1(5) . . ?
C48 O9 C67 118.7(5) . . ?
C51 O7 C65 116.6(5) . . ?
N5 O1 Cd1 120.6(4) . . ?
C31 O12 C32 112.5(5) . . ?
C65 O8 C66 113.3(5) . . ?
N6 O2 Cd1 100.2(4) . . ?
C5 N1 Cd1 119.0(5) . . ?
C1 N1 Cd1 122.5(6) . . ?
C1 N1 C5 115.8(7) . . ?
N6 O3 Cd1 92.5(4) . . ?
C35 N2 Cd1 125.5(5) . . ?
C39 N2 Cd1 115.9(4) . . ?
C39 N2 C35 117.1(6) . . ?
C62 N3 Cd1 124.7(4) . 1_444 ?
C63 N3 Cd1 118.9(4) . 1_444 ?
C63 N3 C62 115.9(5) . . ?
C28 N4 Cd1 126.5(4) . 1_666 ?
C29 N4 Cd1 117.3(4) . 1_666 ?
C29 N4 C28 116.2(5) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C37 C36 C35 118.9(7) . . ?
O5 N5 O1 119.2(6) . . ?
O5 N5 O4 121.1(6) . . ?
O4 N5 O1 119.6(5) . . ?
N2 C35 C36 123.8(7) . . ?
N2 C35 H35 118.1 . . ?
C36 C35 H35 118.1 . . ?
C67 O10 C68 112.4(6) . . ?
C33 O14 C34 115.2(7) . . ?
C15 C10 C9 119.7(6) . . ?
C15 C10 C11 121.4(6) . . ?
C11 C10 C9 118.9(6) . . ?
O2 N6 O3 116.6(6) . . ?
O6 N6 O2 121.9(6) . . ?
O6 N6 O3 121.5(7) . . ?
C10 C9 C12 118.9(6) . . ?
C8 C9 C10 118.1(6) . . ?
C8 C9 C12 122.9(6) . . ?
C8 C7 H7 119.3 . . ?
C8 C7 C6 121.4(6) . . ?
C6 C7 H7 119.3 . . ?
C42 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C47 C46 C42 120.6(6) . . ?
O11 C31 H31A 109.1 . . ?
O11 C31 H31B 109.1 . . ?
O12 C31 O11 112.5(5) . . ?
O12 C31 H31A 109.1 . . ?
O12 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C26 C30 H30 119.2 . . ?
C26 C30 C29 121.6(6) . . ?
C29 C30 H30 119.2 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.2(6) . . ?
C14 C15 H15 119.9 . . ?
C9 C12 C16 119.9(6) . . ?
C13 C12 C9 119.6(6) . . ?
C13 C12 C16 120.5(6) . . ?
C60 C61 H61 120.5 . . ?
C60 C61 C62 119.1(6) . . ?
C62 C61 H61 120.5 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.3(6) . . ?
C7 C8 H8 119.4 . . ?
O9 C48 C47 121.8(6) . . ?
C49 C48 O9 115.5(6) . . ?
C49 C48 C47 122.7(6) . . ?
C46 C42 C41 120.5(6) . . ?
C43 C42 C46 119.2(6) . . ?
C43 C42 C41 120.4(6) . . ?
C28 C27 H27 120.3 . . ?
C28 C27 C26 119.4(5) . . ?
C26 C27 H27 120.3 . . ?
C48 C49 C50 121.5(5) . . ?
C48 C49 C43 116.9(6) . . ?
C43 C49 C50 121.6(6) . . ?
C61 C60 C64 117.1(6) . . ?
C61 C60 C57 121.7(6) . . ?
C64 C60 C57 121.1(6) . . ?
O12 C32 H32A 109.5 . . ?
O12 C32 H32B 109.5 . . ?
O12 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C46 C47 C48 119.4(6) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C36 C37 C38 117.4(7) . . ?
C36 C37 C40 122.1(7) . . ?
C38 C37 C40 120.5(7) . . ?
O7 C51 C52 121.0(6) . . ?
C50 C51 O7 118.2(6) . . ?
C50 C51 C52 120.8(6) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.7(6) . . ?
C39 C38 H38 120.1 . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.7(7) . . ?
C3 C4 H4 120.7 . . ?
C10 C11 H11 118.7 . . ?
C6 C11 C10 122.5(6) . . ?
C6 C11 H11 118.7 . . ?
N4 C28 C27 123.7(5) . . ?
N4 C28 H28 118.2 . . ?
C27 C28 H28 118.2 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.7(6) . . ?
C53 C52 H52 119.7 . . ?
C45 C44 H44 119.5 . . ?
C45 C44 C43 121.0(6) . . ?
C43 C44 H44 119.5 . . ?
C59 C55 C54 117.5(6) . . ?
C59 C55 C50 123.2(6) . . ?
C54 C55 C50 119.2(6) . . ?
N1 C5 C4 124.0(6) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C15 C14 H14 119.6 . . ?
C15 C14 C13 120.7(6) . . ?
C13 C14 H14 119.6 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C40 119.9(6) . . ?
C40 C45 H45 120.0 . . ?
C45 C40 C37 119.8(7) . . ?
C41 C40 C37 119.0(7) . . ?
C41 C40 C45 121.2(6) . . ?
C19 C18 H18 119.6 . . ?
C19 C18 C17 120.7(6) . . ?
C17 C18 H18 119.6 . . ?
N3 C62 C61 123.7(6) . . ?
N3 C62 H62 118.1 . . ?
C61 C62 H62 118.1 . . ?
C55 C59 H59 118.9 . . ?
C58 C59 C55 122.3(6) . . ?
C58 C59 H59 118.9 . . ?
N2 C39 C38 122.9(6) . . ?
N2 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(6) . . ?
C20 C19 H19 119.5 . . ?
O11 C17 C18 122.8(6) . . ?
O11 C17 C16 117.2(6) . . ?
C16 C17 C18 120.0(6) . . ?
C4 C3 C6 120.8(7) . . ?
C2 C3 C4 118.1(7) . . ?
C2 C3 C6 121.1(7) . . ?
C19 C20 C21 119.9(6) . . ?
C19 C20 C22 121.1(6) . . ?
C21 C20 C22 119.0(6) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 C42 119.8(6) . . ?
C40 C41 H41 120.1 . . ?
C30 C26 C27 115.8(6) . . ?
C30 C26 C23 122.7(6) . . ?
C27 C26 C23 121.4(6) . . ?
N4 C29 C30 123.2(6) . . ?
N4 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
O13 C13 C12 116.5(6) . . ?
O13 C13 C14 122.6(6) . . ?
C12 C13 C14 120.8(6) . . ?
C69 O15 C72 104.8(8) . . ?
C20 C21 C16 119.0(6) . . ?
C25 C21 C20 119.4(6) . . ?
C25 C21 C16 121.6(6) . . ?
C54 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C57 C56 C54 120.9(6) . . ?
C3 C2 H2 119.9 . . ?
C3 C2 C1 120.1(7) . . ?
C1 C2 H2 119.9 . . ?
C21 C25 H25 119.7 . . ?
C24 C25 C21 120.6(6) . . ?
C24 C25 H25 119.7 . . ?
C24 C23 C26 118.6(6) . . ?
C22 C23 C26 121.6(6) . . ?
C22 C23 C24 119.8(6) . . ?
C7 C6 C3 120.4(7) . . ?
C11 C6 C7 117.8(6) . . ?
C11 C6 C3 121.8(7) . . ?
C60 C64 H64 120.1 . . ?
C63 C64 C60 119.9(6) . . ?
C63 C64 H64 120.1 . . ?
C17 C16 C12 120.2(5) . . ?
C17 C16 C21 119.4(6) . . ?
C21 C16 C12 120.4(5) . . ?
C25 C24 C23 120.8(6) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
N3 C63 C64 124.2(6) . . ?
N3 C63 H63 117.9 . . ?
C64 C63 H63 117.9 . . ?
C55 C54 C56 119.3(6) . . ?
C53 C54 C55 119.3(5) . . ?
C53 C54 C56 121.4(6) . . ?
C51 C50 C49 120.3(5) . . ?
C51 C50 C55 119.6(6) . . ?
C55 C50 C49 120.0(5) . . ?
O7 C65 H65A 108.9 . . ?
O7 C65 H65B 108.9 . . ?
O8 C65 O7 113.6(5) . . ?
O8 C65 H65A 108.9 . . ?
O8 C65 H65B 108.9 . . ?
H65A C65 H65B 107.7 . . ?
C20 C22 H22 119.8 . . ?
C23 C22 C20 120.4(6) . . ?
C23 C22 H22 119.8 . . ?
C56 C57 C60 120.6(6) . . ?
C56 C57 C58 119.2(6) . . ?
C58 C57 C60 120.1(6) . . ?
C42 C43 C49 121.2(6) . . ?
C42 C43 C44 117.7(6) . . ?
C49 C43 C44 121.1(6) . . ?
O8 C66 H66A 109.5 . . ?
O8 C66 H66B 109.5 . . ?
O8 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C59 C58 C57 120.7(6) . . ?
C59 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
O13 C33 H33A 109.0 . . ?
O13 C33 H33B 109.0 . . ?
O14 C33 O13 112.8(6) . . ?
O14 C33 H33A 109.0 . . ?
O14 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
O9 C67 H67A 109.2 . . ?
O9 C67 H67B 109.2 . . ?
O10 C67 O9 112.2(6) . . ?
O10 C67 H67A 109.2 . . ?
O10 C67 H67B 109.2 . . ?
H67A C67 H67B 107.9 . . ?
N1 C1 C2 123.1(8) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
O10 C68 H68A 109.5 . . ?
O10 C68 H68B 109.5 . . ?
O10 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C52 C53 C54 120.3(6) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
O15 C72 H72A 109.9 . . ?
O15 C72 H72B 109.9 . . ?
O15 C72 C71 108.9(8) . . ?
H72A C72 H72B 108.3 . . ?
C71 C72 H72A 109.9 . . ?
C71 C72 H72B 109.9 . . ?
C72 C71 H71A 110.6 . . ?
C72 C71 H71B 110.6 . . ?
H71A C71 H71B 108.7 . . ?
C70 C71 C72 105.6(10) . . ?
C70 C71 H71A 110.6 . . ?
C70 C71 H71B 110.6 . . ?
O14 C34 H34A 109.5 . . ?
O14 C34 H34B 109.5 . . ?
O14 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O15 C69 H69A 109.5 . . ?
O15 C69 H69B 109.5 . . ?
H69A C69 H69B 108.1 . . ?
C70 C69 O15 110.9(11) . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C71 C70 H70A 110.4 . . ?
C71 C70 H70B 110.4 . . ?
C69 C70 C71 106.4(13) . . ?
C69 C70 H70A 110.4 . . ?
C69 C70 H70B 110.4 . . ?
H70A C70 H70B 108.6 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.357 0.032 0.081 369.2 87.5 THF
2 0.320 0.550 0.000 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.227
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
