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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# 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_55rf15
_database_code_depnum_ccdc_archive 'CCDC 1582730'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_audit_creation_date             2017-10-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H42 Cd N2'
_chemical_formula_sum            'C29 H42 Cd N2'
_chemical_formula_weight         531.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         c58h84n4cd2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.5364(4)
_cell_length_b                   15.9813(3)
_cell_length_c                   14.0907(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.609(3)
_cell_angle_gamma                90
_cell_volume                     2718.94(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13344
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      34.9730
_cell_measurement_theta_min      3.1940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28531
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.844
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   47.00   81.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8830   37.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega   -7.00  100.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8830   19.0000   30.0000 107

#__ type_ start__ end____ width___ exp.time_
  3 omega -107.00  -82.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8205 -178.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega -104.00  -64.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8205 -178.0000  -90.0000 40

#__ type_ start__ end____ width___ exp.time_
  5 omega -102.00  -57.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8205 -178.0000   90.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega -108.00  -68.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8205  178.0000   60.0000 40

#__ type_ start__ end____ width___ exp.time_
  7 omega    2.00   89.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8830   37.0000 -120.0000 87
;
_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      0.0149629000
_diffrn_orient_matrix_UB_12      0.0379657000
_diffrn_orient_matrix_UB_13      0.0263504000
_diffrn_orient_matrix_UB_21      -0.0538008000
_diffrn_orient_matrix_UB_22      0.0161307000
_diffrn_orient_matrix_UB_23      -0.0214018000
_diffrn_orient_matrix_UB_31      -0.0180898000
_diffrn_orient_matrix_UB_32      -0.0164537000
_diffrn_orient_matrix_UB_33      0.0397569000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6791
_reflns_number_total             7923
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.07
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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, 2008)'
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         7923
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.089
_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)+(0.0292P)²+1.9319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0750
_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.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.35086(2) 0.58468(2) 0.74507(2) 0.01691(4) Uani 1 1 d . . . . .
N1 N 0.30047(12) 0.67765(8) 0.83546(10) 0.0132(3) Uani 1 1 d . . . . .
N2 N 0.36801(12) 0.68389(8) 0.64589(10) 0.0132(3) Uani 1 1 d . . . . .
C3 C 0.35173(13) 0.76482(10) 0.65797(12) 0.0135(3) Uani 1 1 d . . . . .
C1 C 0.29278(14) 0.75894(10) 0.81767(12) 0.0135(3) Uani 1 1 d . . . . .
C2 C 0.31696(14) 0.79854(10) 0.73657(12) 0.0145(3) Uani 1 1 d . . . . .
H2 H 0.308507 0.856381 0.734884 0.017 Uiso 1 1 calc R . . . .
C13 C 0.56010(17) 0.61132(14) 1.00622(17) 0.0297(4) Uani 1 1 d . . . . .
H13A H 0.572139 0.571104 1.058647 0.045 Uiso 1 1 calc GR . . . .
H13B H 0.628608 0.638947 1.008009 0.045 Uiso 1 1 calc GR . . . .
H13C H 0.532970 0.583321 0.944106 0.045 Uiso 1 1 calc GR . . . .
C4 C 0.25546(17) 0.81510(11) 0.88834(13) 0.0217(4) Uani 1 1 d . . . . .
H4A H 0.187257 0.794305 0.897894 0.033 Uiso 1 1 calc GR . . . .
H4B H 0.244304 0.870739 0.861820 0.033 Uiso 1 1 calc GR . . . .
H4C H 0.311016 0.816081 0.950364 0.033 Uiso 1 1 calc GR . . . .
C5 C 0.37186(16) 0.82609(11) 0.58311(13) 0.0187(3) Uani 1 1 d . . . . .
H5A H 0.449671 0.828480 0.588000 0.028 Uiso 1 1 calc GR . . . .
H5B H 0.346330 0.880565 0.595619 0.028 Uiso 1 1 calc GR . . . .
H5C H 0.332379 0.808210 0.518112 0.028 Uiso 1 1 calc GR . . . .
C6 C 0.27717(14) 0.64312(10) 0.92187(12) 0.0136(3) Uani 1 1 d . . . . .
C7 C 0.36283(14) 0.63588(10) 1.00904(12) 0.0156(3) Uani 1 1 d . . . . .
C8 C 0.34280(16) 0.59026(11) 1.08683(13) 0.0189(3) Uani 1 1 d . . . . .
H8 H 0.399189 0.583994 1.144717 0.023 Uiso 1 1 calc R . . . .
C9 C 0.24059(16) 0.55415(12) 1.07950(13) 0.0215(4) Uani 1 1 d . . . . .
H9 H 0.229131 0.522678 1.131398 0.026 Uiso 1 1 calc R . . . .
C10 C 0.15567(16) 0.56508(11) 0.99469(14) 0.0200(3) Uani 1 1 d . . . . .
H10 H 0.086517 0.542078 0.990945 0.024 Uiso 1 1 calc R . . . .
C11 C 0.17129(14) 0.60984(10) 0.91456(12) 0.0152(3) Uani 1 1 d . . . . .
C12 C 0.47512(15) 0.67587(12) 1.01876(13) 0.0194(3) Uani 1 1 d . . . . .
H12 H 0.466189 0.716667 0.965268 0.023 Uiso 1 1 calc R . . . .
C14 C 0.51676(18) 0.72317(15) 1.11561(15) 0.0308(4) Uani 1 1 d . . . . .
H14A H 0.584901 0.751054 1.116694 0.046 Uiso 1 1 calc GR . . . .
H14B H 0.529103 0.684480 1.169597 0.046 Uiso 1 1 calc GR . . . .
H14C H 0.462488 0.763779 1.121550 0.046 Uiso 1 1 calc GR . . . .
C15 C 0.07633(15) 0.62241(12) 0.82313(13) 0.0203(3) Uani 1 1 d . . . . .
H15 H 0.100120 0.663562 0.781460 0.024 Uiso 1 1 calc R . . . .
C16 C -0.02616(17) 0.65736(16) 0.84798(17) 0.0335(5) Uani 1 1 d . . . . .
H16A H -0.054647 0.616508 0.884732 0.050 Uiso 1 1 calc GR . . . .
H16B H -0.081640 0.670304 0.788159 0.050 Uiso 1 1 calc GR . . . .
H16C H -0.006671 0.707271 0.886686 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.0483(2) 0.54192(16) 0.76409(18) 0.0425(6) Uani 1 1 d . . . . .
H17A H 0.113477 0.520992 0.748665 0.064 Uiso 1 1 calc GR . . . .
H17B H -0.007961 0.552916 0.704146 0.064 Uiso 1 1 calc GR . . . .
H17C H 0.021807 0.501047 0.802192 0.064 Uiso 1 1 calc GR . . . .
C18 C 0.40409(14) 0.65637(10) 0.56291(12) 0.0130(3) Uani 1 1 d . . . . .
C19 C 0.51796(14) 0.64903(10) 0.57217(12) 0.0147(3) Uani 1 1 d . . . . .
C20 C 0.55106(16) 0.61399(11) 0.49446(13) 0.0191(3) Uani 1 1 d . . . . .
H20 H 0.626186 0.606480 0.500622 0.023 Uiso 1 1 calc R . . . .
C21 C 0.47508(17) 0.59006(11) 0.40831(14) 0.0218(4) Uani 1 1 d . . . . .
H21 H 0.499052 0.567455 0.356802 0.026 Uiso 1 1 calc R . . . .
C22 C 0.36289(17) 0.59988(11) 0.39897(13) 0.0202(3) Uani 1 1 d . . . . .
H22 H 0.311865 0.584878 0.340330 0.024 Uiso 1 1 calc R . . . .
C23 C 0.32546(15) 0.63191(10) 0.47621(12) 0.0160(3) Uani 1 1 d . . . . .
C24 C 0.60286(14) 0.67846(11) 0.66463(13) 0.0170(3) Uani 1 1 d . . . . .
H24 H 0.565169 0.716537 0.699534 0.020 Uiso 1 1 calc R . . . .
C25 C 0.69804(17) 0.72670(13) 0.64187(15) 0.0274(4) Uani 1 1 d . . . . .
H25A H 0.742669 0.689044 0.615751 0.041 Uiso 1 1 calc GR . . . .
H25B H 0.742632 0.751824 0.701228 0.041 Uiso 1 1 calc GR . . . .
H25C H 0.668708 0.769599 0.594318 0.041 Uiso 1 1 calc GR . . . .
C26 C 0.64875(18) 0.60543(13) 0.73405(15) 0.0258(4) Uani 1 1 d . . . . .
H26A H 0.588636 0.575885 0.749078 0.039 Uiso 1 1 calc GR . . . .
H26B H 0.697634 0.626586 0.793826 0.039 Uiso 1 1 calc GR . . . .
H26C H 0.688731 0.568062 0.702735 0.039 Uiso 1 1 calc GR . . . .
C27 C 0.20254(16) 0.63629(13) 0.46750(14) 0.0225(4) Uani 1 1 d . . . . .
H27 H 0.192431 0.673473 0.519703 0.027 Uiso 1 1 calc R . . . .
C28 C 0.1592(2) 0.54982(17) 0.4852(2) 0.0410(6) Uani 1 1 d . . . . .
H28A H 0.167397 0.512024 0.434728 0.061 Uiso 1 1 calc GR . . . .
H28B H 0.082320 0.553911 0.483690 0.061 Uiso 1 1 calc GR . . . .
H28C H 0.200580 0.529268 0.548440 0.061 Uiso 1 1 calc GR . . . .
C29 C 0.13514(19) 0.67181(16) 0.36970(16) 0.0358(5) Uani 1 1 d . . . . .
H29A H 0.165848 0.724613 0.358000 0.054 Uiso 1 1 calc GR . . . .
H29B H 0.059851 0.679646 0.371707 0.054 Uiso 1 1 calc GR . . . .
H29C H 0.137127 0.633625 0.317618 0.054 Uiso 1 1 calc GR . . . .
H H 0.361(2) 0.482(2) 0.748(2) 0.052(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.1592(13) . ?
Cd1 N2 2.1622(13) . ?
Cd1 H 1.64(3) . ?
N1 C1 1.322(2) . ?
N1 C6 1.437(2) . ?
N2 C3 1.327(2) . ?
N2 C18 1.4316(19) . ?
C3 C2 1.402(2) . ?
C3 C5 1.509(2) . ?
C1 C2 1.409(2) . ?
C1 C4 1.506(2) . ?
C2 H2 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C12 1.527(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.402(2) . ?
C6 C11 1.408(2) . ?
C7 C8 1.394(2) . ?
C7 C12 1.518(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(2) . ?
C11 C15 1.514(2) . ?
C12 H12 0.9800 . ?
C12 C14 1.524(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.526(3) . ?
C15 C17 1.521(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.403(2) . ?
C18 C23 1.403(2) . ?
C19 C20 1.389(2) . ?
C19 C24 1.518(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.393(2) . ?
C23 C27 1.514(3) . ?
C24 H24 0.9800 . ?
C24 C25 1.525(2) . ?
C24 C26 1.532(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.530(3) . ?
C27 C29 1.519(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N2 88.42(5) . . ?
N1 Cd1 H 134.5(9) . . ?
N2 Cd1 H 136.9(9) . . ?
C1 N1 Cd1 125.63(11) . . ?
C1 N1 C6 121.14(13) . . ?
C6 N1 Cd1 113.21(10) . . ?
C3 N2 Cd1 125.89(11) . . ?
C3 N2 C18 119.82(13) . . ?
C18 N2 Cd1 114.25(10) . . ?
N2 C3 C2 124.52(15) . . ?
N2 C3 C5 118.83(14) . . ?
C2 C3 C5 116.65(14) . . ?
N1 C1 C2 125.08(14) . . ?
N1 C1 C4 118.71(14) . . ?
C2 C1 C4 116.21(14) . . ?
C3 C2 C1 130.43(15) . . ?
C3 C2 H2 114.8 . . ?
C1 C2 H2 114.8 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.46(15) . . ?
C7 C6 C11 121.18(15) . . ?
C11 C6 N1 119.07(15) . . ?
C6 C7 C12 121.16(15) . . ?
C8 C7 C6 118.32(16) . . ?
C8 C7 C12 120.52(16) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.23(17) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.64(16) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.48(17) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C15 121.48(15) . . ?
C10 C11 C6 118.02(16) . . ?
C10 C11 C15 120.51(16) . . ?
C13 C12 H12 107.4 . . ?
C7 C12 C13 111.35(16) . . ?
C7 C12 H12 107.4 . . ?
C7 C12 C14 112.05(15) . . ?
C14 C12 C13 110.93(17) . . ?
C14 C12 H12 107.4 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.6 . . ?
C11 C15 C16 111.79(16) . . ?
C11 C15 C17 111.48(17) . . ?
C16 C15 H15 107.6 . . ?
C17 C15 H15 107.6 . . ?
C17 C15 C16 110.52(18) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 119.13(15) . . ?
C19 C18 C23 121.10(15) . . ?
C23 C18 N2 119.63(15) . . ?
C18 C19 C24 120.98(14) . . ?
C20 C19 C18 118.21(16) . . ?
C20 C19 C24 120.81(16) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.55(17) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.65(16) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 120.92(17) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C27 121.26(15) . . ?
C22 C23 C18 118.50(16) . . ?
C22 C23 C27 120.19(16) . . ?
C19 C24 H24 107.6 . . ?
C19 C24 C25 112.55(15) . . ?
C19 C24 C26 111.60(15) . . ?
C25 C24 H24 107.6 . . ?
C25 C24 C26 109.79(16) . . ?
C26 C24 H24 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.6 . . ?
C23 C27 C28 110.09(17) . . ?
C23 C27 C29 113.35(16) . . ?
C28 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C29 C27 C28 110.50(18) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N1 C1 C2 -0.4(2) . . . . ?
Cd1 N1 C1 C4 179.61(12) . . . . ?
Cd1 N1 C6 C7 89.24(15) . . . . ?
Cd1 N1 C6 C11 -84.65(16) . . . . ?
Cd1 N2 C3 C2 -2.2(2) . . . . ?
Cd1 N2 C3 C5 177.61(12) . . . . ?
Cd1 N2 C18 C19 -86.71(15) . . . . ?
Cd1 N2 C18 C23 89.03(16) . . . . ?
N1 C1 C2 C3 0.9(3) . . . . ?
N1 C6 C7 C8 -169.86(15) . . . . ?
N1 C6 C7 C12 9.6(2) . . . . ?
N1 C6 C11 C10 170.11(15) . . . . ?
N1 C6 C11 C15 -10.4(2) . . . . ?
N2 C3 C2 C1 0.5(3) . . . . ?
N2 C18 C19 C20 173.37(15) . . . . ?
N2 C18 C19 C24 -6.6(2) . . . . ?
N2 C18 C23 C22 -175.59(15) . . . . ?
N2 C18 C23 C27 1.7(2) . . . . ?
C3 N2 C18 C19 91.14(19) . . . . ?
C3 N2 C18 C23 -93.12(19) . . . . ?
C1 N1 C6 C7 -89.4(2) . . . . ?
C1 N1 C6 C11 96.68(19) . . . . ?
C4 C1 C2 C3 -179.10(18) . . . . ?
C5 C3 C2 C1 -179.24(17) . . . . ?
C6 N1 C1 C2 178.12(16) . . . . ?
C6 N1 C1 C4 -1.9(2) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C6 C7 C12 C13 -101.56(19) . . . . ?
C6 C7 C12 C14 133.54(18) . . . . ?
C6 C11 C15 C16 -127.93(18) . . . . ?
C6 C11 C15 C17 107.8(2) . . . . ?
C7 C6 C11 C10 -3.7(2) . . . . ?
C7 C6 C11 C15 175.86(15) . . . . ?
C7 C8 C9 C10 -1.7(3) . . . . ?
C8 C7 C12 C13 77.9(2) . . . . ?
C8 C7 C12 C14 -47.0(2) . . . . ?
C8 C9 C10 C11 1.9(3) . . . . ?
C9 C10 C11 C6 0.7(3) . . . . ?
C9 C10 C11 C15 -178.82(17) . . . . ?
C10 C11 C15 C16 51.6(2) . . . . ?
C10 C11 C15 C17 -72.7(2) . . . . ?
C11 C6 C7 C8 3.9(2) . . . . ?
C11 C6 C7 C12 -176.63(15) . . . . ?
C12 C7 C8 C9 179.35(17) . . . . ?
C18 N2 C3 C2 -179.74(16) . . . . ?
C18 N2 C3 C5 0.0(2) . . . . ?
C18 C19 C20 C21 2.8(3) . . . . ?
C18 C19 C24 C25 -136.53(17) . . . . ?
C18 C19 C24 C26 99.50(19) . . . . ?
C18 C23 C27 C28 -99.2(2) . . . . ?
C18 C23 C27 C29 136.45(18) . . . . ?
C19 C18 C23 C22 0.1(2) . . . . ?
C19 C18 C23 C27 177.38(16) . . . . ?
C19 C20 C21 C22 -0.9(3) . . . . ?
C20 C19 C24 C25 43.5(2) . . . . ?
C20 C19 C24 C26 -80.4(2) . . . . ?
C20 C21 C22 C23 -1.4(3) . . . . ?
C21 C22 C23 C18 1.8(3) . . . . ?
C21 C22 C23 C27 -175.52(17) . . . . ?
C22 C23 C27 C28 78.1(2) . . . . ?
C22 C23 C27 C29 -46.3(2) . . . . ?
C23 C18 C19 C20 -2.3(2) . . . . ?
C23 C18 C19 C24 177.77(15) . . . . ?
C24 C19 C20 C21 -177.32(16) . . . . ?

_shelx_SHELXL_version_number     2016/4
_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_55rf21
_database_code_depnum_ccdc_archive 'CCDC 1582731'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_audit_creation_date             2017-10-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H82 Cd2 N4'
_chemical_formula_sum            'C58 H82 Cd2 N4'
_chemical_formula_weight         1060.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.4118(4)
_cell_length_b                   14.2417(4)
_cell_length_c                   26.8111(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.817(3)
_cell_angle_gamma                90
_cell_volume                     5483.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19368
_cell_measurement_temperature    278.07(10)
_cell_measurement_theta_max      33.9390
_cell_measurement_theta_min      2.9710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            71790
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.698
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      278.07(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -46.00   48.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8830  -57.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega   34.00  107.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8830 -178.0000  -30.0000 73

#__ type_ start__ end____ width___ exp.time_
  3 omega   -2.00   91.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8830   57.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00   53.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8830  -77.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
  5 omega -107.00  -57.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8205 -178.0000 -120.0000 50

#__ type_ start__ end____ width___ exp.time_
  6 omega   -2.00   53.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8830   57.0000  -90.0000 55
;
_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      -0.0196872000
_diffrn_orient_matrix_UB_12      0.0337884000
_diffrn_orient_matrix_UB_13      0.0154314000
_diffrn_orient_matrix_UB_21      0.0011485000
_diffrn_orient_matrix_UB_22      0.0338479000
_diffrn_orient_matrix_UB_23      -0.0193767000
_diffrn_orient_matrix_UB_31      -0.0452252000
_diffrn_orient_matrix_UB_32      -0.0138839000
_diffrn_orient_matrix_UB_33      -0.0096376000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12896
_reflns_number_total             15977
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.07
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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         1.324
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         15977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+7.8579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0901
_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.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C41(H41), C44(H44), C53(H53), C56(H56)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31),
 C37(H37), C38(H38), C39(H39), C49(H49), C50(H50), C51(H51)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C57(H57A,H57B,
 H57C), C58(H58A,H58B,H58C)
;
_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 0.80288(2) 0.72842(2) 0.41388(2) 0.01775(5) Uani 1 1 d . . . . .
Cd2 Cd 0.69135(2) 0.59521(2) 0.38068(2) 0.01843(5) Uani 1 1 d . . . . .
N1 N 0.82681(14) 0.82748(14) 0.47654(8) 0.0181(4) Uani 1 1 d . . . . .
N2 N 0.93516(14) 0.77936(15) 0.38744(8) 0.0200(4) Uani 1 1 d . . . . .
N3 N 0.67578(14) 0.44180(15) 0.38008(8) 0.0205(4) Uani 1 1 d . . . . .
N4 N 0.54787(14) 0.60308(14) 0.34512(8) 0.0181(4) Uani 1 1 d . . . . .
C1 C 0.91212(17) 0.85596(17) 0.49269(9) 0.0184(5) Uani 1 1 d . . . . .
C2 C 0.99206(17) 0.84377(18) 0.46719(10) 0.0206(5) Uani 1 1 d . . . . .
H2 H 1.047755 0.855603 0.486241 0.025 Uiso 1 1 calc R . . . .
C3 C 1.00212(17) 0.81659(18) 0.41755(10) 0.0204(5) Uani 1 1 d . . . . .
C4 C 0.92542(19) 0.9097(2) 0.54136(10) 0.0261(6) Uani 1 1 d . . . . .
H4A H 0.895168 0.969589 0.537502 0.039 Uiso 1 1 calc GR . . . .
H4B H 0.990725 0.918789 0.550241 0.039 Uiso 1 1 calc GR . . . .
H4C H 0.898830 0.874737 0.567272 0.039 Uiso 1 1 calc GR . . . .
C5 C 1.09670(18) 0.8341(2) 0.39858(11) 0.0293(6) Uani 1 1 d . . . . .
H5A H 1.132327 0.777025 0.400670 0.044 Uiso 1 1 calc GR . . . .
H5B H 1.128879 0.881605 0.418667 0.044 Uiso 1 1 calc GR . . . .
H5C H 1.088844 0.854612 0.364386 0.044 Uiso 1 1 calc GR . . . .
C6 C 0.75037(17) 0.86013(18) 0.50275(10) 0.0197(5) Uani 1 1 d . . . . .
C7 C 0.70794(18) 0.94654(19) 0.48888(11) 0.0247(5) Uani 1 1 d . . . . .
C8 C 0.6342(2) 0.9778(2) 0.51447(12) 0.0334(7) Uani 1 1 d . . . . .
H8 H 0.606254 1.034903 0.505653 0.040 Uiso 1 1 calc R . . . .
C9 C 0.6015(2) 0.9260(2) 0.55272(12) 0.0353(7) Uani 1 1 d . . . . .
H9 H 0.552545 0.948406 0.569833 0.042 Uiso 1 1 calc R . . . .
C10 C 0.6419(2) 0.8408(2) 0.56535(11) 0.0315(6) Uani 1 1 d . . . . .
H10 H 0.619296 0.805644 0.590942 0.038 Uiso 1 1 calc R . . . .
C11 C 0.71589(18) 0.80608(19) 0.54061(10) 0.0236(5) Uani 1 1 d . . . . .
C12 C 0.7402(2) 1.0053(2) 0.44615(12) 0.0312(6) Uani 1 1 d . . . . .
H12 H 0.801329 0.981845 0.438539 0.037 Uiso 1 1 calc R . . . .
C13 C 0.6736(3) 0.9930(3) 0.39954(14) 0.0505(10) Uani 1 1 d . . . . .
H13A H 0.670360 0.927845 0.390455 0.076 Uiso 1 1 calc GR . . . .
H13B H 0.695627 1.028754 0.372554 0.076 Uiso 1 1 calc GR . . . .
H13C H 0.612809 1.014789 0.406180 0.076 Uiso 1 1 calc GR . . . .
C14 C 0.7505(2) 1.1093(2) 0.45951(16) 0.0463(9) Uani 1 1 d . . . . .
H14A H 0.690252 1.135733 0.463261 0.069 Uiso 1 1 calc GR . . . .
H14B H 0.778933 1.141641 0.433312 0.069 Uiso 1 1 calc GR . . . .
H14C H 0.788943 1.115775 0.490345 0.069 Uiso 1 1 calc GR . . . .
C15 C 0.7553(2) 0.7099(2) 0.55523(11) 0.0298(6) Uani 1 1 d . . . . .
H15 H 0.809055 0.698256 0.536022 0.036 Uiso 1 1 calc R . . . .
C16 C 0.6819(2) 0.6340(2) 0.54120(13) 0.0399(8) Uani 1 1 d . . . . .
H16A H 0.627418 0.645790 0.558492 0.060 Uiso 1 1 calc GR . . . .
H16B H 0.706858 0.573447 0.550602 0.060 Uiso 1 1 calc GR . . . .
H16C H 0.665709 0.635425 0.505742 0.060 Uiso 1 1 calc GR . . . .
C17 C 0.7879(3) 0.7033(3) 0.61096(13) 0.0454(8) Uani 1 1 d . . . . .
H17A H 0.829989 0.753955 0.619892 0.068 Uiso 1 1 calc GR . . . .
H17B H 0.819032 0.644489 0.617554 0.068 Uiso 1 1 calc GR . . . .
H17C H 0.735000 0.707394 0.630386 0.068 Uiso 1 1 calc GR . . . .
C18 C 0.94699(18) 0.7624(2) 0.33576(10) 0.0283(6) Uani 1 1 d . . . . .
C19 C 0.99176(19) 0.6817(3) 0.32093(11) 0.0358(7) Uani 1 1 d . . . . .
C20 C 0.9956(2) 0.6651(4) 0.26993(13) 0.0573(12) Uani 1 1 d . . . . .
H20 H 1.024759 0.611221 0.259454 0.069 Uiso 1 1 calc R . . . .
C21 C 0.9569(2) 0.7273(4) 0.23484(13) 0.0719(16) Uani 1 1 d . . . . .
H21 H 0.960814 0.715508 0.200955 0.086 Uiso 1 1 calc R . . . .
C22 C 0.9127(2) 0.8065(4) 0.24962(13) 0.0591(13) Uani 1 1 d . . . . .
H22 H 0.886900 0.847886 0.225448 0.071 Uiso 1 1 calc R . . . .
C23 C 0.9053(2) 0.8266(3) 0.30030(12) 0.0385(8) Uani 1 1 d . . . . .
C24 C 1.0336(2) 0.6091(2) 0.35807(12) 0.0346(7) Uani 1 1 d . . . . .
H24 H 1.030924 0.634824 0.391826 0.042 Uiso 1 1 calc R . . . .
C25 C 1.1354(2) 0.5889(3) 0.35048(14) 0.0434(8) Uani 1 1 d . . . . .
H25A H 1.139765 0.561862 0.317954 0.065 Uiso 1 1 calc GR . . . .
H25B H 1.160263 0.545662 0.375662 0.065 Uiso 1 1 calc GR . . . .
H25C H 1.170356 0.646313 0.353069 0.065 Uiso 1 1 calc GR . . . .
C26 C 0.9775(3) 0.5184(3) 0.35491(17) 0.0572(11) Uani 1 1 d . . . . .
H26A H 0.914073 0.531630 0.360862 0.086 Uiso 1 1 calc GR . . . .
H26B H 1.003547 0.475032 0.379671 0.086 Uiso 1 1 calc GR . . . .
H26C H 0.979611 0.491455 0.322213 0.086 Uiso 1 1 calc GR . . . .
C27 C 0.8538(2) 0.9119(3) 0.31681(14) 0.0462(9) Uani 1 1 d . . . . .
H27 H 0.821501 0.892903 0.345931 0.055 Uiso 1 1 calc R . . . .
C28 C 0.9202(3) 0.9915(3) 0.3341(2) 0.0787(17) Uani 1 1 d . . . . .
H28A H 0.957459 0.972502 0.363712 0.118 Uiso 1 1 calc GR . . . .
H28B H 0.884759 1.046274 0.341275 0.118 Uiso 1 1 calc GR . . . .
H28C H 0.959919 1.005823 0.308110 0.118 Uiso 1 1 calc GR . . . .
C29 C 0.7793(3) 0.9483(3) 0.27749(15) 0.0615(12) Uani 1 1 d . . . . .
H29A H 0.808749 0.974084 0.249739 0.092 Uiso 1 1 calc GR . . . .
H29B H 0.743200 0.996149 0.292044 0.092 Uiso 1 1 calc GR . . . .
H29C H 0.739244 0.897485 0.266026 0.092 Uiso 1 1 calc GR . . . .
C30 C 0.59294(18) 0.40055(17) 0.37791(10) 0.0204(5) Uani 1 1 d . . . . .
C31 C 0.50721(17) 0.44475(18) 0.36393(10) 0.0202(5) Uani 1 1 d . . . . .
H31 H 0.455091 0.408153 0.368353 0.024 Uiso 1 1 calc R . . . .
C32 C 0.48720(16) 0.53450(17) 0.34450(9) 0.0180(5) Uani 1 1 d . . . . .
C33 C 0.5867(2) 0.29671(19) 0.38924(12) 0.0291(6) Uani 1 1 d . . . . .
H33A H 0.595740 0.261252 0.359572 0.044 Uiso 1 1 calc GR . . . .
H33B H 0.526535 0.282778 0.400198 0.044 Uiso 1 1 calc GR . . . .
H33C H 0.634039 0.280247 0.415118 0.044 Uiso 1 1 calc GR . . . .
C34 C 0.38917(17) 0.5498(2) 0.32077(11) 0.0260(6) Uani 1 1 d . . . . .
H34A H 0.362605 0.603981 0.335444 0.039 Uiso 1 1 calc GR . . . .
H34B H 0.351828 0.495633 0.326402 0.039 Uiso 1 1 calc GR . . . .
H34C H 0.390978 0.559550 0.285432 0.039 Uiso 1 1 calc GR . . . .
C35 C 0.75753(18) 0.38359(18) 0.38449(11) 0.0227(5) Uani 1 1 d . . . . .
C36 C 0.78226(19) 0.33363(19) 0.34221(11) 0.0264(6) Uani 1 1 d . . . . .
C37 C 0.8636(2) 0.2801(2) 0.34694(13) 0.0344(7) Uani 1 1 d . . . . .
H37 H 0.881003 0.246508 0.319472 0.041 Uiso 1 1 calc R . . . .
C38 C 0.9188(2) 0.2759(2) 0.39144(13) 0.0374(7) Uani 1 1 d . . . . .
H38 H 0.972434 0.239324 0.393948 0.045 Uiso 1 1 calc R . . . .
C39 C 0.8941(2) 0.3261(2) 0.43214(12) 0.0329(7) Uani 1 1 d . . . . .
H39 H 0.931651 0.322906 0.462048 0.039 Uiso 1 1 calc R . . . .
C40 C 0.81426(19) 0.38153(19) 0.42959(11) 0.0248(5) Uani 1 1 d . . . . .
C41 C 0.7274(2) 0.3386(2) 0.29156(11) 0.0306(6) Uani 1 1 d . . . . .
H41 H 0.666503 0.366210 0.296407 0.037 Uiso 1 1 calc R . . . .
C42 C 0.7760(3) 0.4025(3) 0.25675(14) 0.0493(9) Uani 1 1 d . . . . .
H42A H 0.784983 0.463242 0.271895 0.074 Uiso 1 1 calc GR . . . .
H42B H 0.738427 0.408527 0.225608 0.074 Uiso 1 1 calc GR . . . .
H42C H 0.835315 0.376122 0.250703 0.074 Uiso 1 1 calc GR . . . .
C43 C 0.7108(3) 0.2426(2) 0.26731(14) 0.0444(9) Uani 1 1 d . . . . .
H43A H 0.768380 0.218679 0.256938 0.067 Uiso 1 1 calc GR . . . .
H43B H 0.666419 0.248458 0.238698 0.067 Uiso 1 1 calc GR . . . .
H43C H 0.687048 0.200236 0.291016 0.067 Uiso 1 1 calc GR . . . .
C44 C 0.78932(19) 0.4340(2) 0.47570(11) 0.0273(6) Uani 1 1 d . . . . .
H44 H 0.740575 0.479505 0.465076 0.033 Uiso 1 1 calc R . . . .
C45 C 0.8722(2) 0.4889(2) 0.50021(13) 0.0400(8) Uani 1 1 d . . . . .
H45A H 0.920987 0.445936 0.511316 0.060 Uiso 1 1 calc GR . . . .
H45B H 0.853062 0.523350 0.528356 0.060 Uiso 1 1 calc GR . . . .
H45C H 0.894632 0.531770 0.476351 0.060 Uiso 1 1 calc GR . . . .
C46 C 0.7498(3) 0.3678(2) 0.51303(13) 0.0448(8) Uani 1 1 d . . . . .
H46A H 0.695362 0.337380 0.497559 0.067 Uiso 1 1 calc GR . . . .
H46B H 0.733494 0.402875 0.541605 0.067 Uiso 1 1 calc GR . . . .
H46C H 0.795686 0.321409 0.523518 0.067 Uiso 1 1 calc GR . . . .
C47 C 0.52700(16) 0.69155(17) 0.32103(9) 0.0180(5) Uani 1 1 d . . . . .
C48 C 0.55952(18) 0.70847(18) 0.27388(10) 0.0225(5) Uani 1 1 d . . . . .
C49 C 0.5474(2) 0.7976(2) 0.25275(11) 0.0278(6) Uani 1 1 d . . . . .
H49 H 0.567544 0.809187 0.221285 0.033 Uiso 1 1 calc R . . . .
C50 C 0.5058(2) 0.8689(2) 0.27783(11) 0.0293(6) Uani 1 1 d . . . . .
H50 H 0.498742 0.928231 0.263513 0.035 Uiso 1 1 calc R . . . .
C51 C 0.47476(19) 0.85136(19) 0.32447(11) 0.0268(6) Uani 1 1 d . . . . .
H51 H 0.447665 0.899889 0.341357 0.032 Uiso 1 1 calc R . . . .
C52 C 0.48296(17) 0.76336(18) 0.34670(10) 0.0212(5) Uani 1 1 d . . . . .
C53 C 0.6080(2) 0.6336(2) 0.24550(11) 0.0281(6) Uani 1 1 d . . . . .
H53 H 0.608640 0.575629 0.265200 0.034 Uiso 1 1 calc R . . . .
C54 C 0.5557(3) 0.6137(2) 0.19458(12) 0.0413(8) Uani 1 1 d . . . . .
H54A H 0.586097 0.563579 0.178367 0.062 Uiso 1 1 calc GR . . . .
H54B H 0.555518 0.669118 0.174196 0.062 Uiso 1 1 calc GR . . . .
H54C H 0.492793 0.595842 0.199205 0.062 Uiso 1 1 calc GR . . . .
C55 C 0.7087(2) 0.6610(2) 0.23942(14) 0.0437(8) Uani 1 1 d . . . . .
H55A H 0.710044 0.720243 0.222378 0.066 Uiso 1 1 calc GR . . . .
H55B H 0.737297 0.613839 0.220256 0.066 Uiso 1 1 calc GR . . . .
H55C H 0.742119 0.666301 0.271812 0.066 Uiso 1 1 calc GR . . . .
C56 C 0.44619(18) 0.74761(19) 0.39741(10) 0.0234(5) Uani 1 1 d . . . . .
H56 H 0.442097 0.679757 0.402882 0.028 Uiso 1 1 calc R . . . .
C57 C 0.3495(2) 0.7891(2) 0.39981(13) 0.0357(7) Uani 1 1 d . . . . .
H57A H 0.352619 0.856168 0.396759 0.054 Uiso 1 1 calc GR . . . .
H57B H 0.326265 0.773095 0.431240 0.054 Uiso 1 1 calc GR . . . .
H57C H 0.308511 0.764246 0.372938 0.054 Uiso 1 1 calc GR . . . .
C58 C 0.5123(2) 0.7888(3) 0.43938(12) 0.0396(8) Uani 1 1 d . . . . .
H58A H 0.573321 0.762457 0.437779 0.059 Uiso 1 1 calc GR . . . .
H58B H 0.489830 0.774175 0.471162 0.059 Uiso 1 1 calc GR . . . .
H58C H 0.515396 0.855756 0.435526 0.059 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cd2 2.5952(3) . ?
Cd1 N1 2.199(2) . ?
Cd1 N2 2.211(2) . ?
Cd2 N3 2.196(2) . ?
Cd2 N4 2.206(2) . ?
N1 C1 1.332(3) . ?
N1 C6 1.433(3) . ?
N2 C3 1.317(3) . ?
N2 C18 1.431(3) . ?
N3 C30 1.327(3) . ?
N3 C35 1.437(3) . ?
N4 C32 1.310(3) . ?
N4 C47 1.436(3) . ?
C1 C2 1.399(4) . ?
C1 C4 1.511(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.405(4) . ?
C3 C5 1.515(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.410(4) . ?
C6 C11 1.398(4) . ?
C7 C8 1.385(4) . ?
C7 C12 1.522(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(4) . ?
C11 C15 1.522(4) . ?
C12 H12 0.9800 . ?
C12 C13 1.520(5) . ?
C12 C14 1.528(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.536(4) . ?
C15 C17 1.531(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.393(5) . ?
C18 C23 1.415(4) . ?
C19 C20 1.393(4) . ?
C19 C24 1.524(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.401(5) . ?
C23 C27 1.510(5) . ?
C24 H24 0.9800 . ?
C24 C25 1.526(4) . ?
C24 C26 1.522(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.530(5) . ?
C27 C29 1.530(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.409(3) . ?
C30 C33 1.514(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.401(3) . ?
C32 C34 1.516(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.409(4) . ?
C35 C40 1.402(4) . ?
C36 C37 1.395(4) . ?
C36 C41 1.515(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.378(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.376(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.393(4) . ?
C40 C44 1.514(4) . ?
C41 H41 0.9800 . ?
C41 C42 1.516(5) . ?
C41 C43 1.524(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44 0.9800 . ?
C44 C45 1.529(4) . ?
C44 C46 1.520(4) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.406(4) . ?
C47 C52 1.413(4) . ?
C48 C49 1.395(4) . ?
C48 C53 1.514(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.382(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.386(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.389(4) . ?
C52 C56 1.517(4) . ?
C53 H53 0.9800 . ?
C53 C54 1.529(4) . ?
C53 C55 1.525(4) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56 0.9800 . ?
C56 C57 1.520(4) . ?
C56 C58 1.530(4) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 Cd2 141.63(5) . . ?
N1 Cd1 N2 87.15(8) . . ?
N2 Cd1 Cd2 130.97(6) . . ?
N3 Cd2 Cd1 142.16(5) . . ?
N3 Cd2 N4 87.47(8) . . ?
N4 Cd2 Cd1 129.96(5) . . ?
C1 N1 Cd1 121.67(17) . . ?
C1 N1 C6 117.9(2) . . ?
C6 N1 Cd1 120.34(15) . . ?
C3 N2 Cd1 122.88(17) . . ?
C3 N2 C18 121.4(2) . . ?
C18 N2 Cd1 115.54(16) . . ?
C30 N3 Cd2 122.10(17) . . ?
C30 N3 C35 118.4(2) . . ?
C35 N3 Cd2 119.39(16) . . ?
C32 N4 Cd2 124.61(17) . . ?
C32 N4 C47 122.3(2) . . ?
C47 N4 Cd2 113.10(14) . . ?
N1 C1 C2 125.4(2) . . ?
N1 C1 C4 118.8(2) . . ?
C2 C1 C4 115.8(2) . . ?
C1 C2 H2 114.7 . . ?
C1 C2 C3 130.7(2) . . ?
C3 C2 H2 114.7 . . ?
N2 C3 C2 124.3(2) . . ?
N2 C3 C5 119.6(2) . . ?
C2 C3 C5 116.1(2) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.2(2) . . ?
C11 C6 N1 120.8(2) . . ?
C11 C6 C7 119.9(2) . . ?
C6 C7 C12 121.7(2) . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 C12 119.4(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C15 122.4(2) . . ?
C10 C11 C6 118.9(3) . . ?
C10 C11 C15 118.7(3) . . ?
C7 C12 H12 107.8 . . ?
C7 C12 C14 112.7(3) . . ?
C13 C12 C7 110.2(3) . . ?
C13 C12 H12 107.8 . . ?
C13 C12 C14 110.3(3) . . ?
C14 C12 H12 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.1 . . ?
C11 C15 C16 109.6(3) . . ?
C11 C15 C17 112.5(3) . . ?
C16 C15 H15 108.1 . . ?
C17 C15 H15 108.1 . . ?
C17 C15 C16 110.1(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 120.8(3) . . ?
C19 C18 C23 121.4(3) . . ?
C23 C18 N2 117.6(3) . . ?
C18 C19 C20 118.5(3) . . ?
C18 C19 C24 122.7(3) . . ?
C20 C19 C24 118.7(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.5(4) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C27 120.9(3) . . ?
C22 C23 C18 117.2(4) . . ?
C22 C23 C27 121.8(3) . . ?
C19 C24 H24 107.8 . . ?
C19 C24 C25 111.9(3) . . ?
C25 C24 H24 107.8 . . ?
C26 C24 C19 111.1(3) . . ?
C26 C24 H24 107.8 . . ?
C26 C24 C25 110.1(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 106.8 . . ?
C23 C27 C28 112.0(3) . . ?
C23 C27 C29 113.9(3) . . ?
C28 C27 H27 106.8 . . ?
C28 C27 C29 110.0(3) . . ?
C29 C27 H27 106.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C31 125.4(2) . . ?
N3 C30 C33 119.4(2) . . ?
C31 C30 C33 115.1(2) . . ?
C30 C31 H31 114.5 . . ?
C32 C31 C30 130.9(2) . . ?
C32 C31 H31 114.5 . . ?
N4 C32 C31 124.0(2) . . ?
N4 C32 C34 119.7(2) . . ?
C31 C32 C34 116.3(2) . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N3 119.1(2) . . ?
C40 C35 N3 119.8(2) . . ?
C40 C35 C36 121.0(2) . . ?
C35 C36 C41 123.3(2) . . ?
C37 C36 C35 118.0(3) . . ?
C37 C36 C41 118.6(3) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(3) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.7(3) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.6(3) . . ?
C40 C39 H39 119.2 . . ?
C35 C40 C44 122.2(2) . . ?
C39 C40 C35 118.3(3) . . ?
C39 C40 C44 119.5(3) . . ?
C36 C41 H41 107.8 . . ?
C36 C41 C43 113.1(3) . . ?
C42 C41 C36 110.3(3) . . ?
C42 C41 H41 107.8 . . ?
C42 C41 C43 109.9(3) . . ?
C43 C41 H41 107.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44 107.6 . . ?
C40 C44 C45 111.9(3) . . ?
C40 C44 C46 111.0(3) . . ?
C45 C44 H44 107.6 . . ?
C46 C44 H44 107.6 . . ?
C46 C44 C45 110.9(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 N4 118.8(2) . . ?
C48 C47 C52 120.8(2) . . ?
C52 C47 N4 120.1(2) . . ?
C47 C48 C53 122.3(2) . . ?
C49 C48 C47 118.8(2) . . ?
C49 C48 C53 118.9(2) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C48 121.1(3) . . ?
C50 C49 H49 119.5 . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.5(3) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.1 . . ?
C50 C51 C52 121.9(3) . . ?
C52 C51 H51 119.1 . . ?
C47 C52 C56 122.3(2) . . ?
C51 C52 C47 118.0(2) . . ?
C51 C52 C56 119.6(2) . . ?
C48 C53 H53 107.9 . . ?
C48 C53 C54 111.5(2) . . ?
C48 C53 C55 110.9(3) . . ?
C54 C53 H53 107.9 . . ?
C55 C53 H53 107.9 . . ?
C55 C53 C54 110.7(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56 108.1 . . ?
C52 C56 C57 111.8(2) . . ?
C52 C56 C58 111.1(2) . . ?
C57 C56 H56 108.1 . . ?
C57 C56 C58 109.7(2) . . ?
C58 C56 H56 108.1 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N1 C1 C2 13.7(3) . . . . ?
Cd1 N1 C1 C4 -169.05(18) . . . . ?
Cd1 N1 C6 C7 -95.7(2) . . . . ?
Cd1 N1 C6 C11 82.3(3) . . . . ?
Cd1 N2 C3 C2 -11.9(4) . . . . ?
Cd1 N2 C3 C5 169.31(19) . . . . ?
Cd1 N2 C18 C19 -92.4(3) . . . . ?
Cd1 N2 C18 C23 82.7(3) . . . . ?
Cd2 N3 C30 C31 16.0(4) . . . . ?
Cd2 N3 C30 C33 -166.3(2) . . . . ?
Cd2 N3 C35 C36 -108.1(2) . . . . ?
Cd2 N3 C35 C40 68.1(3) . . . . ?
Cd2 N4 C32 C31 -3.9(4) . . . . ?
Cd2 N4 C32 C34 177.35(18) . . . . ?
Cd2 N4 C47 C48 78.3(2) . . . . ?
Cd2 N4 C47 C52 -95.2(2) . . . . ?
N1 C1 C2 C3 12.7(5) . . . . ?
N1 C6 C7 C8 -179.8(2) . . . . ?
N1 C6 C7 C12 1.1(4) . . . . ?
N1 C6 C11 C10 179.6(2) . . . . ?
N1 C6 C11 C15 -1.4(4) . . . . ?
N2 C18 C19 C20 175.4(3) . . . . ?
N2 C18 C19 C24 -2.3(4) . . . . ?
N2 C18 C23 C22 -176.4(3) . . . . ?
N2 C18 C23 C27 2.5(4) . . . . ?
N3 C30 C31 C32 7.6(5) . . . . ?
N3 C35 C36 C37 177.9(3) . . . . ?
N3 C35 C36 C41 0.6(4) . . . . ?
N3 C35 C40 C39 -178.5(2) . . . . ?
N3 C35 C40 C44 4.1(4) . . . . ?
N4 C47 C48 C49 -173.7(2) . . . . ?
N4 C47 C48 C53 5.8(4) . . . . ?
N4 C47 C52 C51 172.0(2) . . . . ?
N4 C47 C52 C56 -7.1(4) . . . . ?
C1 N1 C6 C7 87.0(3) . . . . ?
C1 N1 C6 C11 -95.0(3) . . . . ?
C1 C2 C3 N2 -13.8(5) . . . . ?
C1 C2 C3 C5 165.0(3) . . . . ?
C3 N2 C18 C19 82.8(3) . . . . ?
C3 N2 C18 C23 -102.1(3) . . . . ?
C4 C1 C2 C3 -164.6(3) . . . . ?
C6 N1 C1 C2 -169.0(2) . . . . ?
C6 N1 C1 C4 8.2(3) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C6 C7 C12 C13 102.0(3) . . . . ?
C6 C7 C12 C14 -134.4(3) . . . . ?
C6 C11 C15 C16 -112.8(3) . . . . ?
C6 C11 C15 C17 124.2(3) . . . . ?
C7 C6 C11 C10 -2.4(4) . . . . ?
C7 C6 C11 C15 176.5(3) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C8 C7 C12 C13 -77.1(4) . . . . ?
C8 C7 C12 C14 46.5(4) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C9 C10 C11 C6 1.0(4) . . . . ?
C9 C10 C11 C15 -178.0(3) . . . . ?
C10 C11 C15 C16 66.1(3) . . . . ?
C10 C11 C15 C17 -56.8(4) . . . . ?
C11 C6 C7 C8 2.1(4) . . . . ?
C11 C6 C7 C12 -176.9(3) . . . . ?
C12 C7 C8 C9 178.6(3) . . . . ?
C18 N2 C3 C2 173.3(3) . . . . ?
C18 N2 C3 C5 -5.5(4) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
C18 C19 C24 C25 -126.7(3) . . . . ?
C18 C19 C24 C26 109.8(3) . . . . ?
C18 C23 C27 C28 80.1(4) . . . . ?
C18 C23 C27 C29 -154.3(3) . . . . ?
C19 C18 C23 C22 -1.3(4) . . . . ?
C19 C18 C23 C27 177.6(3) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
C20 C19 C24 C25 55.6(4) . . . . ?
C20 C19 C24 C26 -68.0(4) . . . . ?
C20 C21 C22 C23 0.0(6) . . . . ?
C21 C22 C23 C18 1.1(5) . . . . ?
C21 C22 C23 C27 -177.8(3) . . . . ?
C22 C23 C27 C28 -101.1(4) . . . . ?
C22 C23 C27 C29 24.5(5) . . . . ?
C23 C18 C19 C20 0.5(4) . . . . ?
C23 C18 C19 C24 -177.3(3) . . . . ?
C24 C19 C20 C21 178.4(3) . . . . ?
C30 N3 C35 C36 74.7(3) . . . . ?
C30 N3 C35 C40 -109.0(3) . . . . ?
C30 C31 C32 N4 -14.8(5) . . . . ?
C30 C31 C32 C34 164.1(3) . . . . ?
C32 N4 C47 C48 -100.2(3) . . . . ?
C32 N4 C47 C52 86.2(3) . . . . ?
C33 C30 C31 C32 -170.1(3) . . . . ?
C35 N3 C30 C31 -166.9(3) . . . . ?
C35 N3 C30 C33 10.7(4) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C35 C36 C41 C42 102.0(3) . . . . ?
C35 C36 C41 C43 -134.6(3) . . . . ?
C35 C40 C44 C45 -133.4(3) . . . . ?
C35 C40 C44 C46 102.1(3) . . . . ?
C36 C35 C40 C39 -2.3(4) . . . . ?
C36 C35 C40 C44 -179.7(3) . . . . ?
C36 C37 C38 C39 -0.6(5) . . . . ?
C37 C36 C41 C42 -75.2(4) . . . . ?
C37 C36 C41 C43 48.2(4) . . . . ?
C37 C38 C39 C40 0.0(5) . . . . ?
C38 C39 C40 C35 1.5(5) . . . . ?
C38 C39 C40 C44 178.9(3) . . . . ?
C39 C40 C44 C45 49.2(4) . . . . ?
C39 C40 C44 C46 -75.2(3) . . . . ?
C40 C35 C36 C37 1.6(4) . . . . ?
C40 C35 C36 C41 -175.6(3) . . . . ?
C41 C36 C37 C38 177.2(3) . . . . ?
C47 N4 C32 C31 174.5(2) . . . . ?
C47 N4 C32 C34 -4.2(4) . . . . ?
C47 C48 C49 C50 1.2(4) . . . . ?
C47 C48 C53 C54 120.5(3) . . . . ?
C47 C48 C53 C55 -115.6(3) . . . . ?
C47 C52 C56 C57 -135.0(3) . . . . ?
C47 C52 C56 C58 102.2(3) . . . . ?
C48 C47 C52 C51 -1.4(4) . . . . ?
C48 C47 C52 C56 179.5(2) . . . . ?
C48 C49 C50 C51 -0.7(4) . . . . ?
C49 C48 C53 C54 -60.0(3) . . . . ?
C49 C48 C53 C55 63.8(3) . . . . ?
C49 C50 C51 C52 -0.9(4) . . . . ?
C50 C51 C52 C47 2.0(4) . . . . ?
C50 C51 C52 C56 -178.9(3) . . . . ?
C51 C52 C56 C57 45.9(3) . . . . ?
C51 C52 C56 C58 -76.9(3) . . . . ?
C52 C47 C48 C49 -0.1(4) . . . . ?
C52 C47 C48 C53 179.3(2) . . . . ?
C53 C48 C49 C50 -178.2(3) . . . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
