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

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

data_cvd481f
_database_code_depnum_ccdc_archive 'CCDC 1867109'
_audit_update_record             
;
2018-09-11 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_audit_creation_date             2015-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H60 N9 Nd'
_chemical_formula_sum            'C27 H60 N9 Nd'
_chemical_formula_weight         655.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Nd N9 C27 H60'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.7999(2)
_cell_length_b                   12.6975(2)
_cell_length_c                   29.0765(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.7039(12)
_cell_angle_gamma                90
_cell_volume                     6933.21(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8344
_cell_measurement_temperature    111.70(14)
_cell_measurement_theta_max      76.3020
_cell_measurement_theta_min      4.1780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.634
_exptl_absorpt_correction_T_max  0.283
_exptl_absorpt_correction_T_min  0.088
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.3921
_exptl_crystal_size_mid          0.2976
_exptl_crystal_size_min          0.2205
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            16166
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.318
_diffrn_reflns_theta_min         4.203
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      111.70(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4372
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -69.00   20.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3552   57.0000 -120.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega -110.00    5.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3552  -19.0000  -90.0000 115

#__ type_ start__ end____ width___ exp.time_
  3 omega   22.00   48.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.3552 -125.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   37.00   63.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00   72.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  6 omega   43.00  100.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000 -150.0000 57

#__ type_ start__ end____ width___ exp.time_
  7 omega   86.00  157.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   30.0000 71

#__ type_ start__ end____ width___ exp.time_
  8 omega  131.00  157.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   97.00  123.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   84.00  109.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 11 omega   80.00  158.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
 12 omega  119.00  144.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   79.00  110.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -120.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   64.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00   63.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   35.00   72.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   73.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
 18 omega   42.00   99.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000  150.0000 57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0140861000
_diffrn_orient_matrix_UB_12      -0.1044564000
_diffrn_orient_matrix_UB_13      0.0249549000
_diffrn_orient_matrix_UB_21      -0.0609523000
_diffrn_orient_matrix_UB_22      -0.0249666000
_diffrn_orient_matrix_UB_23      -0.0355906000
_diffrn_orient_matrix_UB_31      0.0530732000
_diffrn_orient_matrix_UB_32      -0.0564762000
_diffrn_orient_matrix_UB_33      -0.0303834000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6609
_reflns_number_total             7154
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (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, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+1.0641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0644
_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:
 C14(H14), C21(H21), C24(H24), C43(H43), C1AA(H1AA), C3AA(H3AA)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C26(H26A,H26B,H26C), C45(H45A,H45B,H45C), C53(H53A,H53B,
 H53C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C63(H63A,H63B,H63C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C),
 C1(H1A,H1B,H1C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
  C39(H39A,H39B,H39C), C0AA(H0AA,H0AB,H0AC), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.82985(2) 0.45529(2) 0.37258(2) 0.01467(5) Uani 1 1 d . . . . .
N2 N 0.81740(9) 0.28346(15) 0.40935(6) 0.0193(3) Uani 1 1 d . . . . .
N3 N 0.91562(9) 0.30600(15) 0.36847(6) 0.0193(3) Uani 1 1 d . . . . .
C15 C 0.87266(16) 0.7071(2) 0.30269(9) 0.0401(6) Uani 1 1 d . . . . .
H15A H 0.8595 0.6422 0.2876 0.060 Uiso 1 1 calc GR . . . .
H15B H 0.8881 0.7568 0.2803 0.060 Uiso 1 1 calc GR . . . .
H15C H 0.8323 0.7351 0.3177 0.060 Uiso 1 1 calc GR . . . .
N18 N 0.90519(10) 0.14516(15) 0.41026(6) 0.0213(4) Uani 1 1 d . . . . .
N19 N 0.91083(10) 0.60894(15) 0.37196(6) 0.0201(3) Uani 1 1 d . . . . .
N22 N 0.70507(10) 0.50560(16) 0.35822(6) 0.0209(4) Uani 1 1 d . . . . .
N24 N 0.85850(10) 0.57076(16) 0.43864(6) 0.0196(3) Uani 1 1 d . . . . .
C26 C 0.90002(15) 0.45225(19) 0.50074(8) 0.0298(5) Uani 1 1 d . . . . .
H26A H 0.8686 0.3976 0.4894 0.045 Uiso 1 1 calc GR . . . .
H26B H 0.9068 0.4459 0.5336 0.045 Uiso 1 1 calc GR . . . .
H26C H 0.9451 0.4457 0.4868 0.045 Uiso 1 1 calc GR . . . .
N31 N 0.76531(10) 0.45725(14) 0.29587(6) 0.0196(4) Uani 1 1 d . . . . .
N33 N 0.63902(10) 0.48246(18) 0.28671(6) 0.0254(4) Uani 1 1 d . . . . .
C45 C 0.79863(15) 0.2867(2) 0.26342(8) 0.0320(5) Uani 1 1 d . . . . .
H45A H 0.8439 0.2918 0.2799 0.048 Uiso 1 1 calc GR . . . .
H45B H 0.8041 0.2495 0.2351 0.048 Uiso 1 1 calc GR . . . .
H45C H 0.7658 0.2495 0.2818 0.048 Uiso 1 1 calc GR . . . .
N52 N 0.93023(11) 0.72589(16) 0.43600(7) 0.0264(4) Uani 1 1 d . . . . .
C53 C 1.03050(12) 0.3853(2) 0.39063(9) 0.0313(5) Uani 1 1 d . . . . .
H53A H 1.0126 0.4512 0.3788 0.047 Uiso 1 1 calc GR . . . .
H53B H 1.0807 0.3811 0.3864 0.047 Uiso 1 1 calc GR . . . .
H53C H 1.0220 0.3804 0.4229 0.047 Uiso 1 1 calc GR . . . .
C56 C 0.63172(14) 0.5262(2) 0.24088(8) 0.0284(5) Uani 1 1 d . . . . .
H56A H 0.6169 0.4720 0.2195 0.043 Uiso 1 1 calc GR . . . .
H56B H 0.6767 0.5543 0.2324 0.043 Uiso 1 1 calc GR . . . .
H56C H 0.5968 0.5814 0.2403 0.043 Uiso 1 1 calc GR . . . .
C58 C 0.79589(15) 0.5710(3) 0.51115(8) 0.0361(6) Uani 1 1 d . . . . .
H58A H 0.7755 0.6383 0.5033 0.054 Uiso 1 1 calc GR . . . .
H58B H 0.8029 0.5657 0.5440 0.054 Uiso 1 1 calc GR . . . .
H58C H 0.7643 0.5161 0.5002 0.054 Uiso 1 1 calc GR . . . .
C63 C 0.69508(14) 0.6876(2) 0.38464(9) 0.0341(5) Uani 1 1 d . . . . .
H63A H 0.7361 0.6756 0.4049 0.051 Uiso 1 1 calc GR . . . .
H63B H 0.6640 0.7370 0.3985 0.051 Uiso 1 1 calc GR . . . .
H63C H 0.7100 0.7155 0.3559 0.051 Uiso 1 1 calc GR . . . .
C66 C 1.00412(14) 0.7533(2) 0.43167(9) 0.0357(6) Uani 1 1 d . . . . .
H66A H 1.0073 0.8218 0.4179 0.054 Uiso 1 1 calc GR . . . .
H66B H 1.0263 0.7024 0.4126 0.054 Uiso 1 1 calc GR . . . .
H66C H 1.0280 0.7540 0.4616 0.054 Uiso 1 1 calc GR . . . .
C67 C 0.73075(16) 0.1490(3) 0.38066(10) 0.0452(7) Uani 1 1 d . . . . .
H67A H 0.7130 0.1951 0.3566 0.068 Uiso 1 1 calc GR . . . .
H67B H 0.6930 0.1042 0.3901 0.068 Uiso 1 1 calc GR . . . .
H67C H 0.7685 0.1066 0.3695 0.068 Uiso 1 1 calc GR . . . .
C72 C 0.99904(16) 0.6465(3) 0.31505(10) 0.0430(7) Uani 1 1 d . . . . .
H72A H 0.9883 0.5804 0.3003 0.064 Uiso 1 1 calc GR . . . .
H72B H 1.0373 0.6370 0.3377 0.064 Uiso 1 1 calc GR . . . .
H72C H 1.0129 0.6967 0.2925 0.064 Uiso 1 1 calc GR . . . .
C74 C 0.70029(13) 0.2821(2) 0.43943(9) 0.0331(5) Uani 1 1 d . . . . .
H74A H 0.7192 0.3244 0.4645 0.050 Uiso 1 1 calc GR . . . .
H74B H 0.6629 0.2380 0.4500 0.050 Uiso 1 1 calc GR . . . .
H74C H 0.6816 0.3270 0.4152 0.050 Uiso 1 1 calc GR . . . .
C1 C 0.62479(14) 0.5448(2) 0.42065(9) 0.0314(5) Uani 1 1 d . . . . .
H1A H 0.6000 0.4797 0.4149 0.047 Uiso 1 1 calc GR . . . .
H1B H 0.5923 0.5964 0.4316 0.047 Uiso 1 1 calc GR . . . .
H1C H 0.6627 0.5338 0.4434 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.75889(11) 0.21399(18) 0.42145(7) 0.0215(4) Uani 1 1 d . . . . .
H14 H 0.7761 0.1662 0.4460 0.026 Uiso 1 1 calc R . . . .
C21 C 0.65576(12) 0.5839(2) 0.37596(8) 0.0247(4) Uani 1 1 d . . . . .
H21 H 0.6168 0.5955 0.3530 0.030 Uiso 1 1 calc R . . . .
C24 C 0.93313(13) 0.68665(19) 0.33840(8) 0.0258(5) Uani 1 1 d . . . . .
H24 H 0.9450 0.7526 0.3545 0.031 Uiso 1 1 calc R . . . .
C30 C 0.89109(18) 0.7913(2) 0.46629(10) 0.0412(6) Uani 1 1 d . . . . .
H30A H 0.9107 0.7842 0.4972 0.062 Uiso 1 1 calc GR . . . .
H30B H 0.8420 0.7701 0.4651 0.062 Uiso 1 1 calc GR . . . .
H30C H 0.8944 0.8635 0.4568 0.062 Uiso 1 1 calc GR . . . .
C34 C 0.57427(13) 0.4429(2) 0.30496(9) 0.0320(5) Uani 1 1 d . . . . .
H34A H 0.5408 0.4995 0.3073 0.048 Uiso 1 1 calc GR . . . .
H34B H 0.5846 0.4132 0.3349 0.048 Uiso 1 1 calc GR . . . .
H34C H 0.5543 0.3896 0.2848 0.048 Uiso 1 1 calc GR . . . .
C35 C 0.92793(14) 0.0690(2) 0.37712(8) 0.0276(5) Uani 1 1 d . . . . .
H35A H 0.9747 0.0441 0.3862 0.041 Uiso 1 1 calc GR . . . .
H35B H 0.9289 0.1014 0.3473 0.041 Uiso 1 1 calc GR . . . .
H35C H 0.8953 0.0108 0.3758 0.041 Uiso 1 1 calc GR . . . .
C39 C 0.81890(17) 0.4547(2) 0.22104(9) 0.0379(6) Uani 1 1 d . . . . .
H39A H 0.8008 0.5243 0.2151 0.057 Uiso 1 1 calc GR . . . .
H39B H 0.8208 0.4167 0.1926 0.057 Uiso 1 1 calc GR . . . .
H39C H 0.8659 0.4592 0.2353 0.057 Uiso 1 1 calc GR . . . .
C43 C 0.86756(12) 0.55950(18) 0.48884(7) 0.0216(4) Uani 1 1 d . . . . .
H43 H 0.8998 0.6147 0.5008 0.026 Uiso 1 1 calc R . . . .
C0AA C 0.89774(13) 0.1061(2) 0.45651(7) 0.0268(5) Uani 1 1 d . . . . .
H0AA H 0.8622 0.0518 0.4561 0.040 Uiso 1 1 calc GR . . . .
H0AB H 0.8836 0.1628 0.4760 0.040 Uiso 1 1 calc GR . . . .
H0AC H 0.9424 0.0779 0.4681 0.040 Uiso 1 1 calc GR . . . .
C49 C 0.87936(11) 0.24374(16) 0.39611(6) 0.0164(4) Uani 1 1 d . . . . .
C1AA C 0.99271(11) 0.29494(18) 0.36496(7) 0.0214(4) Uani 1 1 d . . . . .
H1AA H 1.0080 0.2281 0.3791 0.026 Uiso 1 1 calc R . . . .
C60 C 1.01077(13) 0.2940(2) 0.31437(8) 0.0327(5) Uani 1 1 d . . . . .
H60A H 0.9860 0.2371 0.2989 0.049 Uiso 1 1 calc GR . . . .
H60B H 1.0612 0.2848 0.3121 0.049 Uiso 1 1 calc GR . . . .
H60C H 0.9965 0.3596 0.3003 0.049 Uiso 1 1 calc GR . . . .
C62 C 0.70319(11) 0.48294(17) 0.31296(7) 0.0187(4) Uani 1 1 d . . . . .
C2AA C 0.90030(10) 0.63533(18) 0.41600(7) 0.0189(4) Uani 1 1 d . . . . .
C3AA C 0.77001(12) 0.39710(19) 0.25300(7) 0.0238(4) Uani 1 1 d . . . . .
H3AA H 0.7224 0.3914 0.2380 0.029 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
Nd1 N2 2.4457(18) . ?
Nd1 N3 2.4951(18) . ?
Nd1 N19 2.4752(19) . ?
Nd1 N22 2.4482(18) . ?
Nd1 N24 2.4559(18) . ?
Nd1 N31 2.4885(18) . ?
Nd1 C49 2.914(2) . ?
Nd1 C62 2.900(2) . ?
Nd1 C2AA 2.901(2) . ?
N2 C14 1.466(3) . ?
N2 C49 1.342(3) . ?
N3 C49 1.337(3) . ?
N3 C1AA 1.464(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C24 1.525(4) . ?
N18 C35 1.444(3) . ?
N18 C0AA 1.446(3) . ?
N18 C49 1.398(3) . ?
N19 C24 1.463(3) . ?
N19 C2AA 1.347(3) . ?
N22 C21 1.470(3) . ?
N22 C62 1.346(3) . ?
N24 C43 1.469(3) . ?
N24 C2AA 1.331(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C43 1.525(3) . ?
N31 C62 1.331(3) . ?
N31 C3AA 1.468(3) . ?
N33 C56 1.444(3) . ?
N33 C34 1.441(3) . ?
N33 C62 1.397(3) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 C3AA 1.526(3) . ?
N52 C66 1.443(3) . ?
N52 C30 1.438(3) . ?
N52 C2AA 1.395(3) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 C1AA 1.526(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C58 C43 1.530(3) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C63 C21 1.525(4) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C67 C14 1.519(3) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C72 C24 1.528(3) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C74 C14 1.513(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C21 1.531(3) . ?
C14 H14 0.9800 . ?
C21 H21 0.9800 . ?
C24 H24 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C3AA 1.524(3) . ?
C43 H43 0.9800 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C1AA H1AA 0.9800 . ?
C1AA C60 1.525(3) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C3AA H3AA 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Nd1 N3 54.45(6) . . ?
N2 Nd1 N19 141.07(6) . . ?
N2 Nd1 N22 101.34(6) . . ?
N2 Nd1 N24 102.28(6) . . ?
N2 Nd1 N31 110.37(6) . . ?
N2 Nd1 C49 27.26(6) . . ?
N2 Nd1 C62 106.05(6) . . ?
N2 Nd1 C2AA 124.32(6) . . ?
N3 Nd1 C49 27.24(6) . . ?
N3 Nd1 C62 125.28(6) . . ?
N3 Nd1 C2AA 109.68(6) . . ?
N19 Nd1 N3 101.50(6) . . ?
N19 Nd1 N31 105.05(6) . . ?
N19 Nd1 C49 122.59(6) . . ?
N19 Nd1 C62 112.84(6) . . ?
N19 Nd1 C2AA 27.59(6) . . ?
N22 Nd1 N3 143.73(6) . . ?
N22 Nd1 N19 112.20(6) . . ?
N22 Nd1 N24 98.66(6) . . ?
N22 Nd1 N31 54.67(6) . . ?
N22 Nd1 C49 125.00(6) . . ?
N22 Nd1 C62 27.52(6) . . ?
N22 Nd1 C2AA 106.42(6) . . ?
N24 Nd1 N3 111.88(6) . . ?
N24 Nd1 N19 54.75(6) . . ?
N24 Nd1 N31 140.78(6) . . ?
N24 Nd1 C49 108.11(6) . . ?
N24 Nd1 C62 122.60(6) . . ?
N24 Nd1 C2AA 27.18(6) . . ?
N31 Nd1 N3 104.69(6) . . ?
N31 Nd1 C49 110.89(6) . . ?
N31 Nd1 C62 27.26(6) . . ?
N31 Nd1 C2AA 125.13(6) . . ?
C62 Nd1 C49 119.75(6) . . ?
C62 Nd1 C2AA 120.66(6) . . ?
C2AA Nd1 C49 119.34(6) . . ?
C14 N2 Nd1 136.90(14) . . ?
C49 N2 Nd1 96.18(13) . . ?
C49 N2 C14 120.93(19) . . ?
C49 N3 Nd1 94.10(12) . . ?
C49 N3 C1AA 121.30(18) . . ?
C1AA N3 Nd1 136.06(14) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C24 C15 H15A 109.5 . . ?
C24 C15 H15B 109.5 . . ?
C24 C15 H15C 109.5 . . ?
C35 N18 C0AA 115.83(19) . . ?
C49 N18 C35 120.87(17) . . ?
C49 N18 C0AA 122.21(17) . . ?
C24 N19 Nd1 137.07(14) . . ?
C2AA N19 Nd1 94.08(13) . . ?
C2AA N19 C24 121.72(19) . . ?
C21 N22 Nd1 137.05(14) . . ?
C62 N22 Nd1 95.26(13) . . ?
C62 N22 C21 120.01(18) . . ?
C43 N24 Nd1 136.89(15) . . ?
C2AA N24 Nd1 95.39(12) . . ?
C2AA N24 C43 120.53(18) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C43 C26 H26A 109.5 . . ?
C43 C26 H26B 109.5 . . ?
C43 C26 H26C 109.5 . . ?
C62 N31 Nd1 93.84(13) . . ?
C62 N31 C3AA 122.24(19) . . ?
C3AA N31 Nd1 135.19(14) . . ?
C34 N33 C56 115.4(2) . . ?
C62 N33 C56 123.0(2) . . ?
C62 N33 C34 121.5(2) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C3AA C45 H45A 109.5 . . ?
C3AA C45 H45B 109.5 . . ?
C3AA C45 H45C 109.5 . . ?
C30 N52 C66 115.9(2) . . ?
C2AA N52 C66 122.2(2) . . ?
C2AA N52 C30 121.6(2) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C1AA C53 H53A 109.5 . . ?
C1AA C53 H53B 109.5 . . ?
C1AA C53 H53C 109.5 . . ?
N33 C56 H56A 109.5 . . ?
N33 C56 H56B 109.5 . . ?
N33 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C43 C58 H58A 109.5 . . ?
C43 C58 H58B 109.5 . . ?
C43 C58 H58C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C21 C63 H63A 109.5 . . ?
C21 C63 H63B 109.5 . . ?
C21 C63 H63C 109.5 . . ?
N52 C66 H66A 109.5 . . ?
N52 C66 H66B 109.5 . . ?
N52 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C14 C67 H67A 109.5 . . ?
C14 C67 H67B 109.5 . . ?
C14 C67 H67C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C24 C72 H72A 109.5 . . ?
C24 C72 H72B 109.5 . . ?
C24 C72 H72C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C14 C74 H74A 109.5 . . ?
C14 C74 H74B 109.5 . . ?
C14 C74 H74C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C21 C1 H1A 109.5 . . ?
C21 C1 H1B 109.5 . . ?
C21 C1 H1C 109.5 . . ?
N2 C14 C67 112.15(18) . . ?
N2 C14 C74 107.82(19) . . ?
N2 C14 H14 108.8 . . ?
C67 C14 H14 108.8 . . ?
C74 C14 C67 110.4(2) . . ?
C74 C14 H14 108.8 . . ?
N22 C21 C63 109.48(19) . . ?
N22 C21 C1 110.5(2) . . ?
N22 C21 H21 109.0 . . ?
C63 C21 C1 109.9(2) . . ?
C63 C21 H21 109.0 . . ?
C1 C21 H21 109.0 . . ?
C15 C24 C72 110.4(2) . . ?
C15 C24 H24 109.0 . . ?
N19 C24 C15 109.9(2) . . ?
N19 C24 C72 109.6(2) . . ?
N19 C24 H24 109.0 . . ?
C72 C24 H24 109.0 . . ?
N52 C30 H30A 109.5 . . ?
N52 C30 H30B 109.5 . . ?
N52 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N33 C34 H34A 109.5 . . ?
N33 C34 H34B 109.5 . . ?
N33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N18 C35 H35A 109.5 . . ?
N18 C35 H35B 109.5 . . ?
N18 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C3AA C39 H39A 109.5 . . ?
C3AA C39 H39B 109.5 . . ?
C3AA C39 H39C 109.5 . . ?
N24 C43 C26 109.80(18) . . ?
N24 C43 C58 110.43(19) . . ?
N24 C43 H43 108.9 . . ?
C26 C43 C58 109.9(2) . . ?
C26 C43 H43 108.9 . . ?
C58 C43 H43 108.9 . . ?
N18 C0AA H0AA 109.5 . . ?
N18 C0AA H0AB 109.5 . . ?
N18 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
N2 C49 Nd1 56.56(11) . . ?
N2 C49 N18 123.12(18) . . ?
N3 C49 Nd1 58.66(11) . . ?
N3 C49 N2 115.10(19) . . ?
N3 C49 N18 121.78(18) . . ?
N18 C49 Nd1 176.00(14) . . ?
N3 C1AA C53 109.47(18) . . ?
N3 C1AA H1AA 109.0 . . ?
N3 C1AA C60 109.50(18) . . ?
C53 C1AA H1AA 109.0 . . ?
C60 C1AA C53 111.0(2) . . ?
C60 C1AA H1AA 109.0 . . ?
C1AA C60 H60A 109.5 . . ?
C1AA C60 H60B 109.5 . . ?
C1AA C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N22 C62 Nd1 57.21(11) . . ?
N22 C62 N33 121.16(19) . . ?
N31 C62 Nd1 58.89(11) . . ?
N31 C62 N22 115.75(19) . . ?
N31 C62 N33 123.03(19) . . ?
N33 C62 Nd1 171.82(16) . . ?
N19 C2AA Nd1 58.32(11) . . ?
N19 C2AA N52 121.78(19) . . ?
N24 C2AA Nd1 57.44(11) . . ?
N24 C2AA N19 115.68(19) . . ?
N24 C2AA N52 122.52(19) . . ?
N52 C2AA Nd1 176.20(15) . . ?
N31 C3AA C45 110.12(17) . . ?
N31 C3AA C39 109.3(2) . . ?
N31 C3AA H3AA 109.1 . . ?
C45 C3AA H3AA 109.1 . . ?
C39 C3AA C45 110.1(2) . . ?
C39 C3AA H3AA 109.1 . . ?

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
Nd1 N2 C14 C67 81.4(3) . . . . ?
Nd1 N2 C14 C74 -40.3(3) . . . . ?
Nd1 N2 C49 N3 -4.12(18) . . . . ?
Nd1 N2 C49 N18 175.23(17) . . . . ?
Nd1 N3 C49 N2 4.03(18) . . . . ?
Nd1 N3 C49 N18 -175.33(16) . . . . ?
Nd1 N3 C1AA C53 33.2(3) . . . . ?
Nd1 N3 C1AA C60 -88.7(2) . . . . ?
Nd1 N19 C24 C15 30.9(3) . . . . ?
Nd1 N19 C24 C72 -90.6(3) . . . . ?
Nd1 N19 C2AA N24 3.11(19) . . . . ?
Nd1 N19 C2AA N52 -175.54(18) . . . . ?
Nd1 N22 C21 C63 38.9(3) . . . . ?
Nd1 N22 C21 C1 -82.3(3) . . . . ?
Nd1 N22 C62 N31 -6.8(2) . . . . ?
Nd1 N22 C62 N33 170.54(19) . . . . ?
Nd1 N24 C43 C26 34.1(3) . . . . ?
Nd1 N24 C43 C58 -87.2(3) . . . . ?
Nd1 N24 C2AA N19 -3.14(19) . . . . ?
Nd1 N24 C2AA N52 175.50(18) . . . . ?
Nd1 N31 C62 N22 6.7(2) . . . . ?
Nd1 N31 C62 N33 -170.6(2) . . . . ?
Nd1 N31 C3AA C45 28.2(3) . . . . ?
Nd1 N31 C3AA C39 -93.0(2) . . . . ?
C56 N33 C62 N22 138.2(2) . . . . ?
C56 N33 C62 N31 -44.6(3) . . . . ?
C66 N52 C2AA N19 -47.1(3) . . . . ?
C66 N52 C2AA N24 134.3(2) . . . . ?
C14 N2 C49 Nd1 157.1(2) . . . . ?
C14 N2 C49 N3 152.96(19) . . . . ?
C14 N2 C49 N18 -27.7(3) . . . . ?
C21 N22 C62 Nd1 154.4(2) . . . . ?
C21 N22 C62 N31 147.6(2) . . . . ?
C21 N22 C62 N33 -35.0(3) . . . . ?
C24 N19 C2AA Nd1 155.1(2) . . . . ?
C24 N19 C2AA N24 158.2(2) . . . . ?
C24 N19 C2AA N52 -20.4(3) . . . . ?
C30 N52 C2AA N19 139.7(2) . . . . ?
C30 N52 C2AA N24 -38.9(3) . . . . ?
C34 N33 C62 N22 -38.3(3) . . . . ?
C34 N33 C62 N31 138.9(2) . . . . ?
C35 N18 C49 N2 128.8(2) . . . . ?
C35 N18 C49 N3 -51.8(3) . . . . ?
C43 N24 C2AA Nd1 155.1(2) . . . . ?
C43 N24 C2AA N19 151.9(2) . . . . ?
C43 N24 C2AA N52 -29.4(3) . . . . ?
C0AA N18 C49 N2 -38.8(3) . . . . ?
C0AA N18 C49 N3 140.6(2) . . . . ?
C49 N2 C14 C67 -64.1(3) . . . . ?
C49 N2 C14 C74 174.20(19) . . . . ?
C49 N3 C1AA C53 -105.6(2) . . . . ?
C49 N3 C1AA C60 132.6(2) . . . . ?
C1AA N3 C49 Nd1 152.7(2) . . . . ?
C1AA N3 C49 N2 156.71(19) . . . . ?
C1AA N3 C49 N18 -22.7(3) . . . . ?
C62 N22 C21 C63 -102.0(2) . . . . ?
C62 N22 C21 C1 136.8(2) . . . . ?
C62 N31 C3AA C45 -110.2(2) . . . . ?
C62 N31 C3AA C39 128.7(2) . . . . ?
C2AA N19 C24 C15 -111.1(2) . . . . ?
C2AA N19 C24 C72 127.5(2) . . . . ?
C2AA N24 C43 C26 -108.0(2) . . . . ?
C2AA N24 C43 C58 130.7(2) . . . . ?
C3AA N31 C62 Nd1 152.0(2) . . . . ?
C3AA N31 C62 N22 158.7(2) . . . . ?
C3AA N31 C62 N33 -18.6(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 4 16 0.0914 -2.0000 4.0000 16.0001 0.0096 -0.5474 -0.8182
-12 2 -1 0.1205 -12.0000 2.0000 -1.0006 -0.0649 0.7171 -0.7194
12 -2 1 0.1646 12.0000 -2.0000 1.0006 0.0649 -0.7171 0.7194
1 -4 -17 0.1751 1.0000 -4.0000 -17.0002 -0.0205 0.6440 0.7955
-8 -1 15 0.0794 -8.0000 -1.0000 14.9996 0.5915 -0.0213 -0.8239
5 -7 -3 0.1268 5.0000 -7.0000 -3.0000 0.5859 -0.0232 0.7518
7 3 -14 0.1167 7.0000 3.0000 -13.9996 -0.7613 -0.0033 0.6274
3 6 -11 0.1062 3.0000 6.0000 -10.9997 -0.9435 0.0588 0.1546
1 -8 5 0.1099 1.0000 -8.0000 4.9998 0.9463 -0.0392 0.3530
0 -7 -10 0.1600 0.0000 -7.0000 -10.0003 0.4816 0.5307 0.6992
-7 -7 -4 0.1604 -7.0000 -7.0000 -4.0006 0.7300 0.7438 0.1454
11 2 -5 0.1444 11.0000 2.0000 -4.9994 -0.4886 -0.5425 0.6228
9 6 1 0.1504 9.0000 6.0000 1.0007 -0.7285 -0.7340 0.1084
0 2 -18 0.1158 0.0000 2.0000 -18.0000 -0.6581 0.5907 0.4340
-5 4 -14 0.1034 -5.0000 4.0000 -14.0002 -0.6968 0.7032 -0.0659
6 -4 13 0.1601 6.0000 -4.0000 13.0002 0.6577 -0.7285 0.1493

_olex2_submission_special_instructions 'No special instructions were received'



#=================================END
