# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_RM020419_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2085378'
loop_
_audit_author_name
_audit_author_address
'Raju Mondal'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H81 N41 Nd6 O39'
_chemical_formula_weight         3142.32

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   25.0768(12)
_cell_length_b                   17.7222(8)
_cell_length_c                   30.3551(15)
_cell_angle_alpha                90
_cell_angle_beta                 106.586(2)
_cell_angle_gamma                90
_cell_volume                     12929.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    20243
_cell_measurement_theta_min      2.402
_cell_measurement_theta_max      27.561

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             6152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    2.453
_shelx_estimated_absorpt_T_min   0.5818
_shelx_estimated_absorpt_T_max   0.7456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78031115
_exptl_absorpt_correction_T_max  1.00000000
_exptl_absorpt_process_details   
'SADABS v.2.03 (Bruker, 2001), R(int)=0.1350 before correction'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            77497
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.403
_diffrn_reflns_theta_max         27.599
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14915
_reflns_number_gt                9525
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX-3'
_computing_cell_refinement       'Bruker APEX-3'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14915
_refine_ls_number_parameters     749
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.2582
_refine_ls_wR_factor_gt          0.2226
_refine_ls_goodness_of_fit_ref   1.570
_refine_ls_restrained_S_all      1.570
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.43910(2) 0.07721(2) 0.18522(2) 0.02287(15) Uani 1 1 d . . . . .
Nd2 Nd 0.5000 0.28225(3) 0.2500 0.02379(17) Uani 1 2 d S T P . .
Nd3 Nd 0.61612(2) 0.28458(3) 0.37772(2) 0.03041(16) Uani 1 1 d . . . . .
Nd4 Nd 0.5000 -0.12688(4) 0.2500 0.0388(2) Uani 1 2 d S T P . .
O1S O 0.5000 0.1438(5) 0.2500 0.045(3) Uani 1 2 d S T P . .
O2S O 0.6751(3) 0.3642(4) 0.3415(2) 0.0510(19) Uani 1 1 d . . . . .
H2SA H 0.6808 0.4064 0.3546 0.076 Uiso 1 1 calc R U . . .
N1SS N 0.6073(7) -0.1596(10) 0.2366(5) 0.109(6) Uani 1 1 d . . . . .
O1SS O 0.6005(4) -0.1613(6) 0.2705(5) 0.087(3) Uani 1 1 d . . . . .
O2SS O 0.6538(8) -0.1631(15) 0.2220(7) 0.220(11) Uani 1 1 d . . . . .
O3SS O 0.5639(7) -0.1548(8) 0.1996(4) 0.134(5) Uani 1 1 d . . . . .
O1SA O 0.4618(3) 0.0596(3) 0.3194(2) 0.0310(13) Uani 1 1 d . . . . .
O2SA O 0.4435(3) -0.0043(3) 0.25379(19) 0.0328(14) Uani 1 1 d . . . . .
C1SA C 0.4326(4) 0.0174(5) 0.2907(3) 0.033(2) Uani 1 1 d . . . . .
H1SC H 0.3994 -0.0008 0.2960 0.040 Uiso 1 1 calc R U . . .
O1SB O 0.4010(2) 0.2509(3) 0.20855(19) 0.0302(13) Uani 1 1 d . . . . .
O2SB O 0.3782(2) 0.1374(3) 0.2298(2) 0.0300(13) Uani 1 1 d . . . . .
C1SB C 0.3719(4) 0.2076(5) 0.2255(3) 0.032(2) Uani 1 1 d . . . . .
H1SD H 0.3432 0.2299 0.2358 0.038 Uiso 1 1 calc R U . . .
O1SC O 0.4662(2) 0.1914(3) 0.1490(2) 0.0321(14) Uani 1 1 d . . . . .
O2SC O 0.5482(3) 0.2384(4) 0.1901(2) 0.0351(14) Uani 1 1 d . . . . .
C1SC C 0.5185(4) 0.2098(5) 0.1553(3) 0.033(2) Uani 1 1 d . . . . .
H1SA H 0.5343 0.2001 0.1309 0.039 Uiso 1 1 calc R U . . .
O1SD O 0.5394(4) 0.3029(5) 0.4248(3) 0.066(2) Uani 1 1 d . . . . .
O2SD O 0.6074(3) 0.2234(4) 0.4502(2) 0.0421(16) Uani 1 1 d . . . . .
C1SD C 0.5646(5) 0.2580(7) 0.4528(4) 0.057(3) Uani 1 1 d . . . . .
H1SB H 0.5514 0.2480 0.4786 0.068 Uiso 1 1 calc R U . . .
O1 O 0.5398(3) 0.3487(4) 0.3230(2) 0.0415(16) Uani 1 1 d . . . . .
O2 O 0.6382(2) 0.1495(3) 0.3671(2) 0.0295(13) Uani 1 1 d . . . . .
N1 N 0.2798(5) 0.4651(8) 0.2330(5) 0.098(5) Uani 1 1 d . . . . .
N2 N 0.3895(3) 0.4144(5) 0.2496(3) 0.043(2) Uani 1 1 d . . . . .
H2A H 0.3676 0.3988 0.2231 0.052 Uiso 1 1 calc R U . . .
N3 N 0.4416(3) 0.3892(4) 0.2689(3) 0.0382(19) Uani 1 1 d . . . . .
N4 N 0.5401(4) 0.4499(5) 0.3718(3) 0.054(3) Uani 1 1 d . . . . .
H4A H 0.5249 0.4907 0.3796 0.065 Uiso 1 1 calc R U . . .
N5 N 0.5916(4) 0.4215(5) 0.3955(3) 0.056(3) Uani 1 1 d . . . . .
N6 N 0.6878(4) 0.3679(5) 0.4434(3) 0.045(2) Uani 1 1 d . . . . .
N7 N 0.5949(4) 0.5187(6) 0.4467(4) 0.082(4) Uani 1 1 d . . . . .
H7B H 0.5621 0.5361 0.4310 0.099 Uiso 1 1 calc R U . . .
H7C H 0.6137 0.5414 0.4721 0.099 Uiso 1 1 calc R U . . .
N8 N 0.8069(3) 0.2433(5) 0.4616(3) 0.046(2) Uani 1 1 d . . . . .
H8A H 0.8165 0.2007 0.4511 0.056 Uiso 1 1 calc R U . . .
H8B H 0.8315 0.2689 0.4828 0.056 Uiso 1 1 calc R U . . .
N9 N 0.7150(3) 0.2359(4) 0.4139(2) 0.0348(18) Uani 1 1 d . . . . .
N10 N 0.7323(3) 0.1655(4) 0.4012(3) 0.0370(18) Uani 1 1 d . . . . .
H10A H 0.7671 0.1502 0.4080 0.044 Uiso 1 1 calc R U . . .
N11 N 0.6568(3) 0.0111(4) 0.3380(3) 0.0351(18) Uani 1 1 d . . . . .
N12 N 0.6791(3) -0.0542(4) 0.3302(3) 0.0375(18) Uani 1 1 d . . . . .
H12A H 0.6594 -0.0907 0.3137 0.045 Uiso 1 1 calc R U . . .
N13 N 0.7423(6) -0.1850(8) 0.3214(6) 0.124(6) Uani 1 1 d . . . . .
C1 C 0.2297(6) 0.4988(9) 0.2185(6) 0.095(6) Uani 1 1 d . . . . .
H1B H 0.2019 0.4758 0.1942 0.114 Uiso 1 1 calc R U . . .
C2 C 0.2165(5) 0.5638(7) 0.2368(5) 0.060(3) Uani 1 1 d . . . . .
H2B H 0.1802 0.5848 0.2268 0.072 Uiso 1 1 calc R U . . .
C3 C 0.2581(5) 0.5978(7) 0.2702(4) 0.059(3) Uani 1 1 d . . . . .
H3A H 0.2512 0.6440 0.2834 0.071 Uiso 1 1 calc R U . . .
C4 C 0.3103(5) 0.5648(6) 0.2849(4) 0.054(3) Uani 1 1 d . . . . .
H4B H 0.3389 0.5863 0.3092 0.064 Uiso 1 1 calc R U . . .
C5 C 0.3191(4) 0.5012(6) 0.2635(4) 0.050(3) Uani 1 1 d . . . . .
C6 C 0.3751(4) 0.4688(6) 0.2774(4) 0.044(2) Uani 1 1 d . . . . .
C7 C 0.4206(5) 0.4773(6) 0.3147(4) 0.054(3) Uani 1 1 d . . . . .
H7A H 0.4243 0.5106 0.3400 0.065 Uiso 1 1 calc R U . . .
C8 C 0.4602(4) 0.4276(6) 0.3083(3) 0.045(3) Uani 1 1 d . . . . .
C9 C 0.5173(4) 0.4078(6) 0.3364(4) 0.047(3) Uani 1 1 d . . . . .
C10 C 0.6157(5) 0.4587(6) 0.4322(4) 0.060(3) Uani 1 1 d . . . . .
C12 C 0.6724(5) 0.4334(6) 0.4568(4) 0.051(3) Uani 1 1 d . . . . .
C13 C 0.7090(5) 0.4767(6) 0.4914(4) 0.057(3) Uani 1 1 d . . . . .
H13A H 0.6967 0.5226 0.5015 0.068 Uiso 1 1 calc R U . . .
C14 C 0.7628(5) 0.4522(7) 0.5107(4) 0.061(3) Uani 1 1 d . . . . .
H14A H 0.7880 0.4807 0.5341 0.073 Uiso 1 1 calc R U . . .
C15 C 0.7795(4) 0.3857(6) 0.4952(3) 0.044(3) Uani 1 1 d . . . . .
H15A H 0.8168 0.3685 0.5065 0.053 Uiso 1 1 calc R U . . .
C16 C 0.7399(4) 0.3441(6) 0.4623(3) 0.042(2) Uani 1 1 d . . . . .
C17 C 0.7541(4) 0.2696(6) 0.4451(3) 0.040(2) Uani 1 1 d . . . . .
C19 C 0.6896(4) 0.1265(5) 0.3782(3) 0.0321(19) Uani 1 1 d . . . . .
C20 C 0.7004(4) 0.0506(5) 0.3641(3) 0.033(2) Uani 1 1 d . . . . .
C21 C 0.7500(4) 0.0088(6) 0.3731(3) 0.040(2) Uani 1 1 d . . . . .
H21A H 0.7862 0.0234 0.3909 0.048 Uiso 1 1 calc R U . . .
C22 C 0.7338(4) -0.0591(5) 0.3497(3) 0.040(2) Uani 1 1 d . . . . .
C23 C 0.7681(5) -0.1250(7) 0.3457(4) 0.054(3) Uani 1 1 d . . . . .
C24 C 0.8217(5) -0.1217(7) 0.3648(5) 0.077(4) Uani 1 1 d . . . . .
H24A H 0.8383 -0.0796 0.3830 0.092 Uiso 1 1 calc R U . . .
C25 C 0.8531(6) -0.1810(11) 0.3577(8) 0.116(7) Uani 1 1 d . . . . .
H25A H 0.8924 -0.1764 0.3693 0.139 Uiso 1 1 calc R U . . .
C26 C 0.8338(8) -0.2432(10) 0.3364(7) 0.098(6) Uani 1 1 d . . . . .
H26A H 0.8569 -0.2845 0.3340 0.118 Uiso 1 1 calc R U . . .
C27 C 0.7766(9) -0.2440(11) 0.3177(7) 0.133(8) Uani 1 1 d . . . . .
H27A H 0.7600 -0.2877 0.3013 0.159 Uiso 1 1 calc R U . . .
O1A O 0.4587(3) -0.0588(4) 0.1765(2) 0.0397(15) Uani 1 1 d . . . . .
N1A N 0.4075(6) 0.1041(8) -0.0300(3) 0.088(4) Uani 1 1 d . . . . .
N2A N 0.4221(4) 0.0629(5) 0.0613(2) 0.041(2) Uani 1 1 d . . . . .
H2AA H 0.4159 0.1113 0.0557 0.049 Uiso 1 1 calc R U . . .
N3A N 0.4307(3) 0.0304(5) 0.1025(2) 0.0369(18) Uani 1 1 d . . . . .
N4A N 0.4592(7) -0.1608(6) 0.1314(4) 0.108(6) Uani 1 1 d . . . . .
H4AA H 0.4577 -0.1809 0.1046 0.129 Uiso 1 1 calc R U . . .
N5A N 0.4698(8) -0.2013(6) 0.1729(4) 0.114(6) Uani 1 1 d . . . . .
N6A N 0.5000 -0.2740(6) 0.2500 0.074(5) Uani 1 2 d S T P . .
N7A N 0.4739(8) -0.3054(7) 0.1275(4) 0.141(8) Uani 1 1 d . . . . .
H7AB H 0.4670 -0.2785 0.1021 0.169 Uiso 1 1 calc R U . . .
H7AC H 0.4791 -0.3544 0.1266 0.169 Uiso 1 1 calc R U . . .
C1A C 0.4007(7) 0.1239(9) -0.0743(5) 0.089(5) Uani 1 1 d . . . . .
H1AB H 0.3916 0.1749 -0.0829 0.106 Uiso 1 1 calc R U . . .
C2A C 0.4062(9) 0.0752(10) -0.1071(5) 0.101(6) Uani 1 1 d . . . . .
H2AB H 0.4027 0.0924 -0.1374 0.122 Uiso 1 1 calc R U . . .
C3A C 0.4173(8) -0.0027(11) -0.0954(4) 0.097(6) Uani 1 1 d . . . . .
H3AA H 0.4193 -0.0384 -0.1182 0.117 Uiso 1 1 calc R U . . .
C4A C 0.4249(7) -0.0242(10) -0.0512(4) 0.090(5) Uani 1 1 d . . . . .
H4AB H 0.4350 -0.0746 -0.0417 0.108 Uiso 1 1 calc R U . . .
C5A C 0.4172(5) 0.0315(8) -0.0193(3) 0.060(3) Uani 1 1 d . . . . .
C6A C 0.4243(5) 0.0097(7) 0.0288(3) 0.057(3) Uani 1 1 d . . . . .
C7A C 0.4366(6) -0.0580(7) 0.0505(3) 0.060(3) Uani 1 1 d . . . . .
H7AA H 0.4422 -0.1051 0.0374 0.072 Uiso 1 1 calc R U . . .
C8A C 0.4392(5) -0.0424(6) 0.0972(3) 0.048(3) Uani 1 1 d . . . . .
C9A C 0.4520(5) -0.0897(6) 0.1382(3) 0.052(3) Uani 1 1 d . . . . .
C10A C 0.4766(10) -0.2709(6) 0.1684(5) 0.116(8) Uani 1 1 d . . . . .
C12A C 0.4877(10) -0.3138(8) 0.2092(6) 0.119(8) Uani 1 1 d . . . . .
C13A C 0.4886(9) -0.3958(8) 0.2082(6) 0.120(8) Uani 1 1 d . . . . .
H13B H 0.4817 -0.4223 0.1799 0.144 Uiso 1 1 calc R U . . .
C14A C 0.5000 -0.4343(11) 0.2500 0.145(15) Uani 1 2 d S T P . .
H14B H 0.5000 -0.4879 0.2500 0.218 Uiso 1 2 calc R U P . .
O1W O 0.7122(9) 0.4992(10) 0.3725(5) 0.220(12) Uani 1 1 d . . . . .
O2W O 0.3869(8) 0.6165(11) 0.4456(6) 0.173(7) Uiso 1 1 d . . . . .
O3W O 0.3815(8) 0.4612(11) 0.4501(6) 0.172(6) Uiso 1 1 d . . . . .
O4W O 0.7563(9) 0.2951(12) 0.3120(7) 0.206(8) 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
Nd1 O1S 2.424(4) . ?
Nd1 O2 2.482(6) 2_655 ?
Nd1 O1SC 2.489(6) . ?
Nd1 O1A 2.490(7) . ?
Nd1 O2SA 2.511(6) . ?
Nd1 O2SB 2.544(6) . ?
Nd1 O1SA 2.548(6) 2_655 ?
Nd1 N11 2.585(8) 2_655 ?
Nd1 N3A 2.594(7) . ?
Nd2 O1S 2.453(9) . ?
Nd2 O1 2.457(6) 2_655 ?
Nd2 O1 2.457(6) . ?
Nd2 O1SB 2.503(6) 2_655 ?
Nd2 O1SB 2.503(6) . ?
Nd2 N3 2.557(8) 2_655 ?
Nd2 N3 2.557(8) . ?
Nd2 O2SC 2.573(6) 2_655 ?
Nd2 O2SC 2.573(6) . ?
Nd3 O1 2.429(6) . ?
Nd3 O2 2.499(6) . ?
Nd3 O2S 2.514(8) . ?
Nd3 O2SD 2.518(7) . ?
Nd3 N9 2.558(7) . ?
Nd3 O1SC 2.586(6) 2_655 ?
Nd3 N5 2.597(8) . ?
Nd3 O1SB 2.599(5) 2_655 ?
Nd3 N6 2.709(8) . ?
Nd3 O1SD 2.724(9) . ?
Nd3 C1SD 2.961(13) . ?
Nd4 O1A 2.486(6) . ?
Nd4 O1A 2.486(6) 2_655 ?
Nd4 O1SS 2.493(10) . ?
Nd4 O1SS 2.494(10) 2_655 ?
Nd4 O3SS 2.560(13) . ?
Nd4 O3SS 2.560(13) 2_655 ?
Nd4 N5A 2.605(11) . ?
Nd4 N5A 2.605(11) 2_655 ?
Nd4 N6A 2.607(12) . ?
Nd4 O2SA 2.614(6) 2_655 ?
Nd4 O2SA 2.614(6) . ?
Nd4 N1SS 2.89(2) 2_655 ?
O1S Nd1 2.424(4) 2_655 ?
O2S H2SA 0.8400 . ?
N1SS O1SS 1.090(16) . ?
N1SS O3SS 1.323(18) . ?
N1SS O2SS 1.36(2) . ?
O1SA C1SA 1.221(11) . ?
O1SA Nd1 2.548(6) 2_655 ?
O2SA C1SA 1.284(11) . ?
C1SA H1SC 0.9500 . ?
O1SB C1SB 1.265(10) . ?
O1SB Nd3 2.599(5) 2_655 ?
O2SB C1SB 1.258(11) . ?
C1SB H1SD 0.9500 . ?
O1SC C1SC 1.311(10) . ?
O1SC Nd3 2.586(6) 2_655 ?
O2SC C1SC 1.218(10) . ?
C1SC H1SA 0.9500 . ?
O1SD C1SD 1.204(14) . ?
O2SD C1SD 1.258(13) . ?
C1SD H1SB 0.9500 . ?
O1 C9 1.307(11) . ?
O2 C19 1.302(10) . ?
O2 Nd1 2.482(6) 2_655 ?
N1 C5 1.310(15) . ?
N1 C1 1.347(16) . ?
N2 N3 1.346(10) . ?
N2 C6 1.396(12) . ?
N2 H2A 0.8800 . ?
N3 C8 1.340(12) . ?
N4 C9 1.300(12) . ?
N4 N5 1.381(11) . ?
N4 H4A 0.8800 . ?
N5 C10 1.286(12) . ?
N6 C12 1.322(13) . ?
N6 C16 1.338(12) . ?
N7 C10 1.314(14) . ?
N7 H7B 0.8800 . ?
N7 H7C 0.8800 . ?
N8 C17 1.357(12) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N9 C17 1.299(11) . ?
N9 N10 1.410(11) . ?
N10 C19 1.299(11) . ?
N10 H10A 0.8800 . ?
N11 N12 1.334(10) . ?
N11 C20 1.349(11) . ?
N11 Nd1 2.585(8) 2_655 ?
N12 C22 1.333(12) . ?
N12 H12A 0.8800 . ?
N13 C23 1.348(17) . ?
N13 C27 1.38(2) . ?
C1 C2 1.359(17) . ?
C1 H1B 0.9500 . ?
C2 C3 1.370(17) . ?
C2 H2B 0.9500 . ?
C3 C4 1.385(15) . ?
C3 H3A 0.9500 . ?
C4 C5 1.350(15) . ?
C4 H4B 0.9500 . ?
C5 C6 1.463(13) . ?
C6 C7 1.367(14) . ?
C7 C8 1.382(14) . ?
C7 H7A 0.9500 . ?
C8 C9 1.486(13) . ?
C10 C12 1.474(15) . ?
C12 C13 1.411(13) . ?
C13 C14 1.378(15) . ?
C13 H13A 0.9500 . ?
C14 C15 1.378(15) . ?
C14 H14A 0.9500 . ?
C15 C16 1.399(12) . ?
C15 H15A 0.9500 . ?
C16 C17 1.500(14) . ?
C19 C20 1.460(13) . ?
C20 C21 1.406(12) . ?
C21 C22 1.397(13) . ?
C21 H21A 0.9500 . ?
C22 C23 1.477(14) . ?
C23 C24 1.306(16) . ?
C24 C25 1.37(2) . ?
C24 H24A 0.9500 . ?
C25 C26 1.30(2) . ?
C25 H25A 0.9500 . ?
C26 C27 1.38(3) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
O1A C9A 1.253(11) . ?
N1A C5A 1.332(17) . ?
N1A C1A 1.355(16) . ?
N2A N3A 1.340(10) . ?
N2A C6A 1.375(13) . ?
N2A H2AA 0.8800 . ?
N3A C8A 1.324(13) . ?
N4A C9A 1.298(14) . ?
N4A N5A 1.407(15) . ?
N4A H4AA 0.8800 . ?
N5A C10A 1.258(15) . ?
N6A C12A 1.381(16) 2_655 ?
N6A C12A 1.381(16) . ?
N7A C10A 1.368(18) . ?
N7A H7AB 0.8800 . ?
N7A H7AC 0.8800 . ?
C1A C2A 1.35(2) . ?
C1A H1AB 0.9500 . ?
C2A C3A 1.43(2) . ?
C2A H2AB 0.9500 . ?
C3A C4A 1.354(18) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.435(18) . ?
C4A H4AB 0.9500 . ?
C5A C6A 1.473(14) . ?
C6A C7A 1.361(16) . ?
C7A C8A 1.429(13) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.459(14) . ?
C10A C12A 1.41(2) . ?
C12A C13A 1.453(19) . ?
C13A C14A 1.398(19) . ?
C13A H13B 0.9500 . ?
C14A C13A 1.398(19) 2_655 ?
C14A H14B 0.9500 . ?

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
O1S Nd1 O2 117.6(2) . 2_655 ?
O1S Nd1 O1SC 76.9(2) . . ?
O2 Nd1 O1SC 63.85(19) 2_655 . ?
O1S Nd1 O1A 117.4(2) . . ?
O2 Nd1 O1A 125.0(2) 2_655 . ?
O1SC Nd1 O1A 130.8(2) . . ?
O1S Nd1 O2SA 74.9(2) . . ?
O2 Nd1 O2SA 132.0(2) 2_655 . ?
O1SC Nd1 O2SA 151.8(2) . . ?
O1A Nd1 O2SA 64.3(2) . . ?
O1S Nd1 O2SB 72.51(14) . . ?
O2 Nd1 O2SB 69.31(19) 2_655 . ?
O1SC Nd1 O2SB 100.1(2) . . ?
O1A Nd1 O2SB 128.9(2) . . ?
O2SA Nd1 O2SB 72.03(19) . . ?
O1S Nd1 O1SA 72.88(14) . 2_655 ?
O2 Nd1 O1SA 128.56(19) 2_655 2_655 ?
O1SC Nd1 O1SA 71.4(2) . 2_655 ?
O1A Nd1 O1SA 69.6(2) . 2_655 ?
O2SA Nd1 O1SA 99.4(2) . 2_655 ?
O2SB Nd1 O1SA 145.39(18) . 2_655 ?
O1S Nd1 N11 139.74(18) . 2_655 ?
O2 Nd1 N11 64.2(2) 2_655 2_655 ?
O1SC Nd1 N11 126.8(2) . 2_655 ?
O1A Nd1 N11 74.2(2) . 2_655 ?
O2SA Nd1 N11 77.4(2) . 2_655 ?
O2SB Nd1 N11 71.5(2) . 2_655 ?
O1SA Nd1 N11 140.9(2) 2_655 2_655 ?
O1S Nd1 N3A 143.01(18) . . ?
O2 Nd1 N3A 73.3(2) 2_655 . ?
O1SC Nd1 N3A 77.9(2) . . ?
O1A Nd1 N3A 63.4(2) . . ?
O2SA Nd1 N3A 126.2(2) . . ?
O2SB Nd1 N3A 138.8(2) . . ?
O1SA Nd1 N3A 73.7(2) 2_655 . ?
N11 Nd1 N3A 77.3(3) 2_655 . ?
O1S Nd2 O1 118.65(16) . 2_655 ?
O1S Nd2 O1 118.65(16) . . ?
O1 Nd2 O1 122.7(3) 2_655 . ?
O1S Nd2 O1SB 77.17(14) . 2_655 ?
O1 Nd2 O1SB 130.4(2) 2_655 2_655 ?
O1 Nd2 O1SB 64.2(2) . 2_655 ?
O1S Nd2 O1SB 77.17(14) . . ?
O1 Nd2 O1SB 64.2(2) 2_655 . ?
O1 Nd2 O1SB 130.4(2) . . ?
O1SB Nd2 O1SB 154.3(3) 2_655 . ?
O1S Nd2 N3 137.80(19) . 2_655 ?
O1 Nd2 N3 63.5(2) 2_655 2_655 ?
O1 Nd2 N3 74.7(3) . 2_655 ?
O1SB Nd2 N3 74.2(2) 2_655 2_655 ?
O1SB Nd2 N3 126.9(2) . 2_655 ?
O1S Nd2 N3 137.80(19) . . ?
O1 Nd2 N3 74.7(2) 2_655 . ?
O1 Nd2 N3 63.5(2) . . ?
O1SB Nd2 N3 126.9(2) 2_655 . ?
O1SB Nd2 N3 74.2(2) . . ?
N3 Nd2 N3 84.4(4) 2_655 . ?
O1S Nd2 O2SC 72.44(15) . 2_655 ?
O1 Nd2 O2SC 129.1(2) 2_655 2_655 ?
O1 Nd2 O2SC 70.0(2) . 2_655 ?
O1SB Nd2 O2SC 100.14(19) 2_655 2_655 ?
O1SB Nd2 O2SC 71.93(18) . 2_655 ?
N3 Nd2 O2SC 142.8(2) 2_655 2_655 ?
N3 Nd2 O2SC 69.6(2) . 2_655 ?
O1S Nd2 O2SC 72.44(15) . . ?
O1 Nd2 O2SC 70.0(2) 2_655 . ?
O1 Nd2 O2SC 129.1(2) . . ?
O1SB Nd2 O2SC 71.93(18) 2_655 . ?
O1SB Nd2 O2SC 100.14(19) . . ?
N3 Nd2 O2SC 69.6(2) 2_655 . ?
N3 Nd2 O2SC 142.8(2) . . ?
O2SC Nd2 O2SC 144.9(3) 2_655 . ?
O1 Nd3 O2 121.4(2) . . ?
O1 Nd3 O2S 83.5(2) . . ?
O2 Nd3 O2S 107.5(2) . . ?
O1 Nd3 O2SD 123.4(2) . . ?
O2 Nd3 O2SD 77.1(2) . . ?
O2S Nd3 O2SD 146.4(2) . . ?
O1 Nd3 N9 158.4(3) . . ?
O2 Nd3 N9 60.6(2) . . ?
O2S Nd3 N9 76.0(2) . . ?
O2SD Nd3 N9 78.1(2) . . ?
O1 Nd3 O1SC 71.4(2) . 2_655 ?
O2 Nd3 O1SC 62.24(18) . 2_655 ?
O2S Nd3 O1SC 137.5(2) . 2_655 ?
O2SD Nd3 O1SC 74.8(2) . 2_655 ?
N9 Nd3 O1SC 120.5(2) . 2_655 ?
O1 Nd3 N5 61.2(2) . . ?
O2 Nd3 N5 174.9(3) . . ?
O2S Nd3 N5 76.8(3) . . ?
O2SD Nd3 N5 97.8(3) . . ?
N9 Nd3 N5 119.0(2) . . ?
O1SC Nd3 N5 116.5(2) 2_655 . ?
O1 Nd3 O1SB 63.1(2) . 2_655 ?
O2 Nd3 O1SB 68.22(19) . 2_655 ?
O2S Nd3 O1SB 68.7(2) . 2_655 ?
O2SD Nd3 O1SB 138.6(2) . 2_655 ?
N9 Nd3 O1SB 102.5(2) . 2_655 ?
O1SC Nd3 O1SB 69.49(19) 2_655 2_655 ?
N5 Nd3 O1SB 116.3(2) . 2_655 ?
O1 Nd3 N6 118.4(2) . . ?
O2 Nd3 N6 119.5(2) . . ?
O2S Nd3 N6 70.6(3) . . ?
O2SD Nd3 N6 78.3(2) . . ?
N9 Nd3 N6 60.7(2) . . ?
O1SC Nd3 N6 151.8(2) 2_655 . ?
N5 Nd3 N6 59.0(3) . . ?
O1SB Nd3 N6 138.7(2) 2_655 . ?
O1 Nd3 O1SD 76.5(2) . . ?
O2 Nd3 O1SD 113.4(2) . . ?
O2S Nd3 O1SD 139.0(3) . . ?
O2SD Nd3 O1SD 48.9(2) . . ?
N9 Nd3 O1SD 123.9(2) . . ?
O1SC Nd3 O1SD 67.7(2) 2_655 . ?
N5 Nd3 O1SD 62.3(3) . . ?
O1SB Nd3 O1SD 128.2(2) 2_655 . ?
N6 Nd3 O1SD 88.1(3) . . ?
O1 Nd3 C1SD 99.7(3) . . ?
O2 Nd3 C1SD 96.2(3) . . ?
O2S Nd3 C1SD 150.1(3) . . ?
O2SD Nd3 C1SD 24.9(3) . . ?
N9 Nd3 C1SD 101.4(3) . . ?
O1SC Nd3 C1SD 69.8(3) 2_655 . ?
N5 Nd3 C1SD 78.9(4) . . ?
O1SB Nd3 C1SD 139.1(3) 2_655 . ?
N6 Nd3 C1SD 82.1(3) . . ?
O1SD Nd3 C1SD 24.0(3) . . ?
O1A Nd4 O1A 122.0(3) . 2_655 ?
O1A Nd4 O1SS 118.3(4) . . ?
O1A Nd4 O1SS 76.3(3) 2_655 . ?
O1A Nd4 O1SS 76.3(3) . 2_655 ?
O1A Nd4 O1SS 118.3(4) 2_655 2_655 ?
O1SS Nd4 O1SS 151.7(5) . 2_655 ?
O1A Nd4 O3SS 74.3(4) . . ?
O1A Nd4 O3SS 117.3(4) 2_655 . ?
O1SS Nd4 O3SS 48.8(4) . . ?
O1SS Nd4 O3SS 124.4(5) 2_655 . ?
O1A Nd4 O3SS 117.3(4) . 2_655 ?
O1A Nd4 O3SS 74.3(4) 2_655 2_655 ?
O1SS Nd4 O3SS 124.4(5) . 2_655 ?
O1SS Nd4 O3SS 48.8(4) 2_655 2_655 ?
O3SS Nd4 O3SS 157.7(7) . 2_655 ?
O1A Nd4 N5A 60.0(3) . . ?
O1A Nd4 N5A 172.7(4) 2_655 . ?
O1SS Nd4 N5A 96.6(5) . . ?
O1SS Nd4 N5A 68.8(5) 2_655 . ?
O3SS Nd4 N5A 55.7(5) . . ?
O3SS Nd4 N5A 111.6(5) 2_655 . ?
O1A Nd4 N5A 172.7(4) . 2_655 ?
O1A Nd4 N5A 60.0(3) 2_655 2_655 ?
O1SS Nd4 N5A 68.8(5) . 2_655 ?
O1SS Nd4 N5A 96.6(5) 2_655 2_655 ?
O3SS Nd4 N5A 111.6(5) . 2_655 ?
O3SS Nd4 N5A 55.7(5) 2_655 2_655 ?
N5A Nd4 N5A 119.1(5) . 2_655 ?
O1A Nd4 N6A 119.02(15) . . ?
O1A Nd4 N6A 119.02(15) 2_655 . ?
O1SS Nd4 N6A 75.8(2) . . ?
O1SS Nd4 N6A 75.8(2) 2_655 . ?
O3SS Nd4 N6A 78.9(3) . . ?
O3SS Nd4 N6A 78.9(3) 2_655 . ?
N5A Nd4 N6A 59.6(2) . . ?
N5A Nd4 N6A 59.6(2) 2_655 . ?
O1A Nd4 O2SA 69.5(2) . 2_655 ?
O1A Nd4 O2SA 62.9(2) 2_655 2_655 ?
O1SS Nd4 O2SA 72.1(3) . 2_655 ?
O1SS Nd4 O2SA 135.6(3) 2_655 2_655 ?
O3SS Nd4 O2SA 72.2(4) . 2_655 ?
O3SS Nd4 O2SA 128.8(4) 2_655 2_655 ?
N5A Nd4 O2SA 113.8(3) . 2_655 ?
N5A Nd4 O2SA 116.0(3) 2_655 2_655 ?
N6A Nd4 O2SA 146.19(14) . 2_655 ?
O1A Nd4 O2SA 62.9(2) . . ?
O1A Nd4 O2SA 69.5(2) 2_655 . ?
O1SS Nd4 O2SA 135.6(3) . . ?
O1SS Nd4 O2SA 72.1(3) 2_655 . ?
O3SS Nd4 O2SA 128.8(4) . . ?
O3SS Nd4 O2SA 72.2(4) 2_655 . ?
N5A Nd4 O2SA 116.0(3) . . ?
N5A Nd4 O2SA 113.8(3) 2_655 . ?
N6A Nd4 O2SA 146.18(14) . . ?
O2SA Nd4 O2SA 67.6(3) 2_655 . ?
O1A Nd4 N1SS 93.3(3) . 2_655 ?
O1A Nd4 N1SS 97.9(3) 2_655 2_655 ?
O1SS Nd4 N1SS 146.1(4) . 2_655 ?
O1SS Nd4 N1SS 21.8(3) 2_655 2_655 ?
O3SS Nd4 N1SS 144.3(4) . 2_655 ?
O3SS Nd4 N1SS 27.2(4) 2_655 2_655 ?
N5A Nd4 N1SS 88.9(5) . 2_655 ?
N5A Nd4 N1SS 79.4(5) 2_655 2_655 ?
N6A Nd4 N1SS 78.4(3) . 2_655 ?
O2SA Nd4 N1SS 135.3(4) 2_655 2_655 ?
O2SA Nd4 N1SS 67.8(4) . 2_655 ?
Nd1 O1S Nd1 121.7(4) . 2_655 ?
Nd1 O1S Nd2 119.14(18) . . ?
Nd1 O1S Nd2 119.14(18) 2_655 . ?
Nd3 O2S H2SA 109.5 . . ?
O1SS N1SS O3SS 119.4(19) . . ?
O1SS N1SS O2SS 133.1(16) . . ?
O3SS N1SS O2SS 107.5(15) . . ?
O1SS N1SS Nd4 58.1(11) . . ?
O3SS N1SS Nd4 62.2(10) . . ?
O2SS N1SS Nd4 166.4(12) . . ?
N1SS O1SS Nd4 100.2(12) . . ?
N1SS O3SS Nd4 90.5(11) . . ?
C1SA O1SA Nd1 115.5(6) . 2_655 ?
C1SA O2SA Nd1 125.4(5) . . ?
C1SA O2SA Nd4 122.7(5) . . ?
Nd1 O2SA Nd4 109.7(2) . . ?
O1SA C1SA O2SA 125.0(9) . . ?
O1SA C1SA H1SC 117.5 . . ?
O2SA C1SA H1SC 117.5 . . ?
C1SB O1SB Nd2 122.3(5) . . ?
C1SB O1SB Nd3 126.9(5) . 2_655 ?
Nd2 O1SB Nd3 108.1(2) . 2_655 ?
C1SB O2SB Nd1 115.9(5) . . ?
O2SB C1SB O1SB 124.9(8) . . ?
O2SB C1SB H1SD 117.6 . . ?
O1SB C1SB H1SD 117.6 . . ?
C1SC O1SC Nd1 121.7(5) . . ?
C1SC O1SC Nd3 124.2(5) . 2_655 ?
Nd1 O1SC Nd3 111.3(2) . 2_655 ?
C1SC O2SC Nd2 116.5(6) . . ?
O2SC C1SC O1SC 124.6(9) . . ?
O2SC C1SC H1SA 117.7 . . ?
O1SC C1SC H1SA 117.7 . . ?
C1SD O1SD Nd3 89.1(8) . . ?
C1SD O2SD Nd3 97.7(7) . . ?
O1SD C1SD O2SD 124.2(12) . . ?
O1SD C1SD Nd3 66.9(7) . . ?
O2SD C1SD Nd3 57.4(6) . . ?
O1SD C1SD H1SB 117.9 . . ?
O2SD C1SD H1SB 117.9 . . ?
Nd3 C1SD H1SB 174.8 . . ?
C9 O1 Nd3 119.2(6) . . ?
C9 O1 Nd2 124.4(6) . . ?
Nd3 O1 Nd2 115.5(3) . . ?
C19 O2 Nd1 122.6(5) . 2_655 ?
C19 O2 Nd3 120.4(5) . . ?
Nd1 O2 Nd3 114.6(2) 2_655 . ?
C5 N1 C1 117.3(11) . . ?
N3 N2 C6 110.7(8) . . ?
N3 N2 H2A 124.6 . . ?
C6 N2 H2A 124.6 . . ?
C8 N3 N2 105.4(8) . . ?
C8 N3 Nd2 120.1(6) . . ?
N2 N3 Nd2 134.1(6) . . ?
C9 N4 N5 110.2(8) . . ?
C9 N4 H4A 124.9 . . ?
N5 N4 H4A 124.9 . . ?
C10 N5 N4 113.7(9) . . ?
C10 N5 Nd3 125.3(7) . . ?
N4 N5 Nd3 118.4(6) . . ?
C12 N6 C16 118.8(8) . . ?
C12 N6 Nd3 120.9(7) . . ?
C16 N6 Nd3 120.3(6) . . ?
C10 N7 H7B 120.0 . . ?
C10 N7 H7C 120.0 . . ?
H7B N7 H7C 120.0 . . ?
C17 N8 H8A 120.0 . . ?
C17 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C17 N9 N10 112.2(7) . . ?
C17 N9 Nd3 126.6(6) . . ?
N10 N9 Nd3 121.2(5) . . ?
C19 N10 N9 110.3(7) . . ?
C19 N10 H10A 124.9 . . ?
N9 N10 H10A 124.9 . . ?
N12 N11 C20 104.1(7) . . ?
N12 N11 Nd1 138.5(6) . 2_655 ?
C20 N11 Nd1 117.3(6) . 2_655 ?
C22 N12 N11 114.1(8) . . ?
C22 N12 H12A 122.9 . . ?
N11 N12 H12A 122.9 . . ?
C23 N13 C27 115.4(14) . . ?
N1 C1 C2 123.7(13) . . ?
N1 C1 H1B 118.2 . . ?
C2 C1 H1B 118.2 . . ?
C1 C2 C3 116.9(11) . . ?
C1 C2 H2B 121.6 . . ?
C3 C2 H2B 121.6 . . ?
C2 C3 C4 120.2(11) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 117.9(11) . . ?
C5 C4 H4B 121.1 . . ?
C3 C4 H4B 121.1 . . ?
N1 C5 C4 123.6(10) . . ?
N1 C5 C6 118.7(10) . . ?
C4 C5 C6 117.7(10) . . ?
C7 C6 N2 106.2(8) . . ?
C7 C6 C5 134.5(9) . . ?
N2 C6 C5 119.3(9) . . ?
C6 C7 C8 106.0(9) . . ?
C6 C7 H7A 127.0 . . ?
C8 C7 H7A 127.0 . . ?
N3 C8 C7 111.8(8) . . ?
N3 C8 C9 115.2(9) . . ?
C7 C8 C9 133.0(9) . . ?
N4 C9 O1 126.2(9) . . ?
N4 C9 C8 117.6(9) . . ?
O1 C9 C8 116.2(8) . . ?
N5 C10 N7 124.8(10) . . ?
N5 C10 C12 115.4(10) . . ?
N7 C10 C12 119.6(9) . . ?
N6 C12 C13 121.4(10) . . ?
N6 C12 C10 115.8(9) . . ?
C13 C12 C10 122.8(9) . . ?
C14 C13 C12 119.7(10) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C15 C14 C13 118.7(9) . . ?
C15 C14 H14A 120.7 . . ?
C13 C14 H14A 120.7 . . ?
C14 C15 C16 118.2(9) . . ?
C14 C15 H15A 120.9 . . ?
C16 C15 H15A 120.9 . . ?
N6 C16 C15 123.1(9) . . ?
N6 C16 C17 115.4(8) . . ?
C15 C16 C17 121.4(9) . . ?
N9 C17 N8 124.5(9) . . ?
N9 C17 C16 117.0(9) . . ?
N8 C17 C16 118.5(8) . . ?
N10 C19 O2 125.2(8) . . ?
N10 C19 C20 117.1(8) . . ?
O2 C19 C20 117.7(7) . . ?
N11 C20 C21 111.3(8) . . ?
N11 C20 C19 117.7(8) . . ?
C21 C20 C19 131.0(8) . . ?
C22 C21 C20 104.0(8) . . ?
C22 C21 H21A 128.0 . . ?
C20 C21 H21A 128.0 . . ?
N12 C22 C21 106.4(8) . . ?
N12 C22 C23 124.4(9) . . ?
C21 C22 C23 129.2(9) . . ?
C24 C23 N13 123.5(12) . . ?
C24 C23 C22 118.5(11) . . ?
N13 C23 C22 117.9(11) . . ?
C23 C24 C25 117.4(14) . . ?
C23 C24 H24A 121.3 . . ?
C25 C24 H24A 121.3 . . ?
C26 C25 C24 125.6(15) . . ?
C26 C25 H25A 117.2 . . ?
C24 C25 H25A 117.2 . . ?
C25 C26 C27 114.1(14) . . ?
C25 C26 H26A 122.9 . . ?
C27 C26 H26A 122.9 . . ?
N13 C27 C26 123.8(17) . . ?
N13 C27 H27A 118.1 . . ?
C26 C27 H27A 118.1 . . ?
C9A O1A Nd4 122.2(7) . . ?
C9A O1A Nd1 122.9(7) . . ?
Nd4 O1A Nd1 114.8(2) . . ?
C5A N1A C1A 117.0(12) . . ?
N3A N2A C6A 110.2(8) . . ?
N3A N2A H2AA 124.9 . . ?
C6A N2A H2AA 124.9 . . ?
C8A N3A N2A 107.0(8) . . ?
C8A N3A Nd1 117.3(6) . . ?
N2A N3A Nd1 135.6(6) . . ?
C9A N4A N5A 110.6(10) . . ?
C9A N4A H4AA 124.7 . . ?
N5A N4A H4AA 124.7 . . ?
C10A N5A N4A 113.6(11) . . ?
C10A N5A Nd4 125.4(10) . . ?
N4A N5A Nd4 118.6(7) . . ?
C12A N6A C12A 118.6(16) 2_655 . ?
C12A N6A Nd4 120.7(8) 2_655 . ?
C12A N6A Nd4 120.7(8) . . ?
C10A N7A H7AB 120.0 . . ?
C10A N7A H7AC 120.0 . . ?
H7AB N7A H7AC 120.0 . . ?
C2A C1A N1A 123.6(14) . . ?
C2A C1A H1AB 118.2 . . ?
N1A C1A H1AB 118.2 . . ?
C1A C2A C3A 119.1(12) . . ?
C1A C2A H2AB 120.4 . . ?
C3A C2A H2AB 120.4 . . ?
C4A C3A C2A 118.7(14) . . ?
C4A C3A H3AA 120.7 . . ?
C2A C3A H3AA 120.7 . . ?
C3A C4A C5A 117.8(15) . . ?
C3A C4A H4AB 121.1 . . ?
C5A C4A H4AB 121.1 . . ?
N1A C5A C4A 123.5(11) . . ?
N1A C5A C6A 117.1(10) . . ?
C4A C5A C6A 119.2(12) . . ?
C7A C6A N2A 108.0(9) . . ?
C7A C6A C5A 131.0(11) . . ?
N2A C6A C5A 120.8(11) . . ?
C6A C7A C8A 104.3(10) . . ?
C6A C7A H7AA 127.8 . . ?
C8A C7A H7AA 127.8 . . ?
N3A C8A C7A 110.4(9) . . ?
N3A C8A C9A 117.3(8) . . ?
C7A C8A C9A 132.2(10) . . ?
O1A C9A N4A 125.7(10) . . ?
O1A C9A C8A 118.7(9) . . ?
N4A C9A C8A 115.4(9) . . ?
N5A C10A N7A 124.2(13) . . ?
N5A C10A C12A 115.7(13) . . ?
N7A C10A C12A 120.1(12) . . ?
N6A C12A C10A 116.7(12) . . ?
N6A C12A C13A 122.0(15) . . ?
C10A C12A C13A 121.3(14) . . ?
C14A C13A C12A 118.0(15) . . ?
C14A C13A H13B 121.0 . . ?
C12A C13A H13B 121.0 . . ?
C13A C14A C13A 121.5(19) . 2_655 ?
C13A C14A H14B 119.3 . . ?
C13A C14A H14B 119.3 2_655 . ?

_refine_diff_density_max         8.084
_refine_diff_density_min         -2.667
_refine_diff_density_rms         0.303

_shelxl_version_number           2013-4



