# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ammf439smart
_database_code_depnum_ccdc_archive 'CCDC 1499377'
_audit_update_record             
;
2016-08-16 deposited with the CCDC.
2016-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H60 K2 N2 O3'
_chemical_formula_sum            'C44 H60 K2 N2 O3'
_chemical_formula_weight         743.14

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.3422(2)
_cell_length_b                   9.86590(10)
_cell_length_c                   19.6135(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.0860(10)
_cell_angle_gamma                90
_cell_volume                     4022.57(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    13056
_cell_measurement_theta_min      5.0460
_cell_measurement_theta_max      72.9900

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    2.392
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.79368
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27454
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.962
_diffrn_reflns_theta_max         69.991
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7578
_reflns_number_gt                6860
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXLE (Hubschle, Sheldrick and Dittrich)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_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)+(0.0719P)²+1.5561P] 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         7578
_refine_ls_number_parameters     500
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_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
K1 K 0.67021(2) 0.32022(4) 0.44356(2) 0.02694(11) Uani 1 1 d . . . . .
K2 K 0.80520(2) 0.62078(4) 0.49284(2) 0.02829(11) Uani 1 1 d . . . . .
O1 O 0.55409(6) 0.16961(15) 0.41255(7) 0.0395(3) Uani 1 1 d . . . . .
N1 N 0.65088(6) 0.58612(15) 0.49611(7) 0.0253(3) Uani 1 1 d . . . . .
N2 N 0.80348(7) 0.33063(15) 0.43636(7) 0.0265(3) Uani 1 1 d . . . . .
C1 C 0.65477(8) 0.69715(17) 0.45551(8) 0.0255(3) Uani 1 1 d . . . . .
C2 C 0.68926(8) 0.80120(17) 0.49456(9) 0.0277(3) Uani 1 1 d . . . . .
H2 H 0.6989 0.8875 0.4780 0.033 Uiso 1 1 calc R U . . .
C3 C 0.70723(8) 0.75219(17) 0.56452(9) 0.0269(3) Uani 1 1 d . . . . .
H3 H 0.7313 0.7990 0.6042 0.032 Uiso 1 1 calc R U . . .
C4 C 0.68225(7) 0.62133(17) 0.56270(8) 0.0240(3) Uani 1 1 d . . . . .
C5 C 0.68003(8) 0.52628(17) 0.62348(8) 0.0259(3) Uani 1 1 d . . . . .
C6 C 0.61091(8) 0.5244(2) 0.63459(10) 0.0343(4) Uani 1 1 d . . . . .
H6A H 0.5985 0.6163 0.6453 0.051 Uiso 1 1 calc R U . . .
H6B H 0.6088 0.4640 0.6736 0.051 Uiso 1 1 calc R U . . .
H6C H 0.5814 0.4919 0.5919 0.051 Uiso 1 1 calc R U . . .
C7 C 0.72461(9) 0.57754(19) 0.69168(9) 0.0319(4) Uani 1 1 d . . . . .
H7A H 0.7691 0.5798 0.6861 0.048 Uiso 1 1 calc R U . . .
H7B H 0.7217 0.5165 0.7302 0.048 Uiso 1 1 calc R U . . .
H7C H 0.7114 0.6690 0.7021 0.048 Uiso 1 1 calc R U . . .
C8 C 0.70197(8) 0.38462(17) 0.60699(8) 0.0248(3) Uani 1 1 d . . . . .
C9 C 0.76268(8) 0.37009(17) 0.59266(8) 0.0248(3) Uani 1 1 d . . . . .
H9 H 0.7892 0.4481 0.5953 0.030 Uiso 1 1 calc R U . . .
C10 C 0.78635(8) 0.24693(18) 0.57469(8) 0.0275(3) Uani 1 1 d . . . . .
C11 C 0.74754(9) 0.13304(18) 0.57260(9) 0.0328(4) Uani 1 1 d . . . . .
H11 H 0.7624 0.0474 0.5608 0.039 Uiso 1 1 calc R U . . .
C12 C 0.68757(10) 0.14364(19) 0.58761(9) 0.0346(4) Uani 1 1 d . . . . .
H12 H 0.6618 0.0648 0.5864 0.041 Uiso 1 1 calc R U . . .
C13 C 0.66447(8) 0.26784(19) 0.60443(9) 0.0302(4) Uani 1 1 d . . . . .
H13 H 0.6230 0.2735 0.6143 0.036 Uiso 1 1 calc R U . . .
C14 C 0.85303(9) 0.24307(19) 0.55782(9) 0.0317(4) Uani 1 1 d . . . . .
C15 C 0.87222(11) 0.0982(2) 0.54195(11) 0.0454(5) Uani 1 1 d . . . . .
H15A H 0.8403 0.0616 0.5023 0.068 Uiso 1 1 calc R U . . .
H15B H 0.8741 0.0408 0.5831 0.068 Uiso 1 1 calc R U . . .
H15C H 0.9145 0.0998 0.5303 0.068 Uiso 1 1 calc R U . . .
C16 C 0.90303(9) 0.2941(2) 0.62253(10) 0.0407(5) Uani 1 1 d . . . . .
H16A H 0.9462 0.2894 0.6131 0.061 Uiso 1 1 calc R U . . .
H16B H 0.9014 0.2371 0.6630 0.061 Uiso 1 1 calc R U . . .
H16C H 0.8933 0.3881 0.6325 0.061 Uiso 1 1 calc R U . . .
C17 C 0.85426(8) 0.33036(18) 0.49388(9) 0.0285(4) Uani 1 1 d . . . . .
C18 C 0.90624(8) 0.4023(2) 0.48028(9) 0.0330(4) Uani 1 1 d . . . . .
H18 H 0.9467 0.4167 0.5115 0.040 Uiso 1 1 calc R U . . .
C19 C 0.88679(8) 0.44953(19) 0.41087(9) 0.0307(4) Uani 1 1 d . . . . .
H19 H 0.9114 0.5026 0.3861 0.037 Uiso 1 1 calc R U . . .
C20 C 0.82444(8) 0.40295(17) 0.38605(9) 0.0267(3) Uani 1 1 d . . . . .
C21 C 0.78503(8) 0.40787(17) 0.31065(8) 0.0268(3) Uani 1 1 d . . . . .
C22 C 0.79592(9) 0.2739(2) 0.27512(9) 0.0332(4) Uani 1 1 d . . . . .
H22A H 0.7717 0.2751 0.2263 0.050 Uiso 1 1 calc R U . . .
H22B H 0.7811 0.1982 0.2997 0.050 Uiso 1 1 calc R U . . .
H22C H 0.8419 0.2631 0.2767 0.050 Uiso 1 1 calc R U . . .
C23 C 0.80837(9) 0.5234(2) 0.26969(10) 0.0343(4) Uani 1 1 d . . . . .
H23A H 0.7814 0.5271 0.2221 0.051 Uiso 1 1 calc R U . . .
H23B H 0.8531 0.5069 0.2675 0.051 Uiso 1 1 calc R U . . .
H23C H 0.8055 0.6098 0.2934 0.051 Uiso 1 1 calc R U . . .
C24 C 0.71375(8) 0.43081(17) 0.30858(8) 0.0257(3) Uani 1 1 d . . . . .
C25 C 0.69481(8) 0.54742(17) 0.33846(8) 0.0261(3) Uani 1 1 d . . . . .
H25 H 0.7267 0.6125 0.3577 0.031 Uiso 1 1 calc R U . . .
C26 C 0.63116(8) 0.57332(18) 0.34146(8) 0.0277(3) Uani 1 1 d . . . . .
C27 C 0.58457(8) 0.4791(2) 0.31042(9) 0.0322(4) Uani 1 1 d . . . . .
H27 H 0.5407 0.4937 0.3112 0.039 Uiso 1 1 calc R U . . .
C28 C 0.60205(9) 0.3646(2) 0.27844(9) 0.0345(4) Uani 1 1 d . . . . .
H28 H 0.5698 0.3024 0.2565 0.041 Uiso 1 1 calc R U . . .
C29 C 0.66573(9) 0.33908(19) 0.27790(9) 0.0310(4) Uani 1 1 d . . . . .
H29 H 0.6768 0.2588 0.2566 0.037 Uiso 1 1 calc R U . . .
C30 C 0.61648(8) 0.70047(19) 0.37971(9) 0.0293(4) Uani 1 1 d . . . . .
C31 C 0.54463(9) 0.7095(2) 0.38089(10) 0.0398(5) Uani 1 1 d . . . . .
H31A H 0.5187 0.7108 0.3328 0.060 Uiso 1 1 calc R U . . .
H31B H 0.5369 0.7927 0.4050 0.060 Uiso 1 1 calc R U . . .
H31C H 0.5327 0.6308 0.4056 0.060 Uiso 1 1 calc R U . . .
C32 C 0.63346(10) 0.8269(2) 0.34154(10) 0.0375(4) Uani 1 1 d . . . . .
H32A H 0.6794 0.8254 0.3415 0.056 Uiso 1 1 calc R U . . .
H32B H 0.6238 0.9086 0.3656 0.056 Uiso 1 1 calc R U . . .
H32C H 0.6081 0.8272 0.2932 0.056 Uiso 1 1 calc R U . . .
C33 C 0.51902(9) 0.2177(2) 0.46226(11) 0.0429(5) Uani 1 1 d . . . . .
H33A H 0.5119 0.3167 0.4571 0.052 Uiso 1 1 calc R U . . .
H33B H 0.5433 0.1988 0.5106 0.052 Uiso 1 1 calc R U . . .
C34 C 0.45512(9) 0.1433(2) 0.44738(10) 0.0351(4) Uani 1 1 d . . . . .
H34A H 0.4191 0.2070 0.4466 0.042 Uiso 1 1 calc R U . . .
H34B H 0.4546 0.0728 0.4832 0.042 Uiso 1 1 calc R U . . .
C35 C 0.45024(9) 0.0792(2) 0.37507(10) 0.0375(4) Uani 1 1 d . . . . .
H35A H 0.4541 -0.0207 0.3786 0.045 Uiso 1 1 calc R U . . .
H35B H 0.4089 0.1028 0.3427 0.045 Uiso 1 1 calc R U . . .
C36 C 0.50638(9) 0.1402(2) 0.35080(10) 0.0389(4) Uani 1 1 d . . . . .
H36A H 0.5232 0.0754 0.3208 0.047 Uiso 1 1 calc R U . . .
H36B H 0.4930 0.2241 0.3237 0.047 Uiso 1 1 calc R U . . .
O2 O 0.89817(18) 0.6837(9) 0.6149(3) 0.0520(7) Uani 0.772(5) 1 d D U P A 1
C37 C 0.8854(3) 0.7694(6) 0.6686(3) 0.0439(9) Uani 0.772(5) 1 d D U P A 1
H37A H 0.8681 0.7166 0.7032 0.053 Uiso 0.772(5) 1 calc R U P A 1
H37B H 0.8543 0.8414 0.6488 0.053 Uiso 0.772(5) 1 calc R U P A 1
C38 C 0.9503(3) 0.8288(8) 0.7017(4) 0.0488(10) Uani 0.772(5) 1 d D U P A 1
H38A H 0.9544 0.8453 0.7523 0.059 Uiso 0.772(5) 1 calc R U P A 1
H38B H 0.9575 0.9150 0.6787 0.059 Uiso 0.772(5) 1 calc R U P A 1
C39 C 0.99744(14) 0.7181(4) 0.68926(19) 0.0548(8) Uani 0.772(5) 1 d D U P A 1
H39A H 1.0395 0.7578 0.6869 0.066 Uiso 0.772(5) 1 calc R U P A 1
H39B H 1.0042 0.6492 0.7269 0.066 Uiso 0.772(5) 1 calc R U P A 1
C40 C 0.96581(17) 0.6599(5) 0.6228(2) 0.0602(9) Uani 0.772(5) 1 d D U P A 1
H40A H 0.9814 0.7033 0.5843 0.072 Uiso 0.772(5) 1 calc R U P A 1
H40B H 0.9746 0.5614 0.6223 0.072 Uiso 0.772(5) 1 calc R U P A 1
O2A O 0.8866(8) 0.681(4) 0.6107(12) 0.0520(7) Uani 0.228(5) 1 d D U P A 2
C37A C 0.8933(11) 0.744(2) 0.6774(11) 0.0439(9) Uani 0.228(5) 1 d D U P A 2
H37C H 0.8869 0.6737 0.7111 0.053 Uiso 0.228(5) 1 calc R U P A 2
H37D H 0.8579 0.8106 0.6738 0.053 Uiso 0.228(5) 1 calc R U P A 2
C38A C 0.9562(11) 0.817(3) 0.7084(13) 0.0488(10) Uani 0.228(5) 1 d D U P A 2
H38C H 0.9770 0.7817 0.7553 0.059 Uiso 0.228(5) 1 calc R U P A 2
H38D H 0.9503 0.9162 0.7109 0.059 Uiso 0.228(5) 1 calc R U P A 2
C39A C 0.9938(5) 0.7785(14) 0.6533(7) 0.0548(8) Uani 0.228(5) 1 d D U P A 2
H39C H 1.0030 0.8599 0.6278 0.066 Uiso 0.228(5) 1 calc R U P A 2
H39D H 1.0349 0.7342 0.6756 0.066 Uiso 0.228(5) 1 calc R U P A 2
C40A C 0.9519(7) 0.6847(17) 0.6058(9) 0.0602(9) Uani 0.228(5) 1 d D U P A 2
H40C H 0.9532 0.7089 0.5572 0.072 Uiso 0.228(5) 1 calc R U P A 2
H40D H 0.9698 0.5922 0.6148 0.072 Uiso 0.228(5) 1 calc R U P A 2
O3 O 0.8535(3) 0.8259(9) 0.4293(4) 0.0422(11) Uani 0.638(5) 1 d D U P A 3
C41 C 0.8248(5) 0.9100(15) 0.3715(8) 0.0437(11) Uani 0.638(5) 1 d D U P A 3
H41A H 0.7955 0.9768 0.3856 0.052 Uiso 0.638(5) 1 calc R U P A 3
H41B H 0.8000 0.8547 0.3325 0.052 Uiso 0.638(5) 1 calc R U P A 3
C42 C 0.8801(3) 0.9812(7) 0.3498(4) 0.0544(12) Uani 0.638(5) 1 d D U P A 3
H42A H 0.8710 0.9944 0.2984 0.065 Uiso 0.638(5) 1 calc R U P A 3
H42B H 0.8890 1.0703 0.3732 0.065 Uiso 0.638(5) 1 calc R U P A 3
C43 C 0.9355(2) 0.8849(5) 0.3738(2) 0.0550(9) Uani 0.638(5) 1 d D U P A 3
H43A H 0.9772 0.9331 0.3826 0.066 Uiso 0.638(5) 1 calc R U P A 3
H43B H 0.9354 0.8122 0.3390 0.066 Uiso 0.638(5) 1 calc R U P A 3
C44 C 0.92195(18) 0.8285(4) 0.4413(2) 0.0411(7) Uani 0.638(5) 1 d D U P A 3
H44A H 0.9400 0.7362 0.4507 0.049 Uiso 0.638(5) 1 calc R U P A 3
H44B H 0.9407 0.8877 0.4815 0.049 Uiso 0.638(5) 1 calc R U P A 3
O3A O 0.8562(5) 0.8082(18) 0.4180(9) 0.0422(11) Uani 0.362(5) 1 d D U P A 4
C41A C 0.8304(10) 0.909(3) 0.3669(16) 0.0437(11) Uani 0.362(5) 1 d D U P A 4
H41C H 0.7942 0.9567 0.3803 0.052 Uiso 0.362(5) 1 calc R U P A 4
H41D H 0.8141 0.8658 0.3206 0.052 Uiso 0.362(5) 1 calc R U P A 4
C42A C 0.8841(6) 1.0084(13) 0.3632(8) 0.0544(12) Uani 0.362(5) 1 d D U P A 4
H42C H 0.8859 1.0261 0.3140 0.065 Uiso 0.362(5) 1 calc R U P A 4
H42D H 0.8775 1.0955 0.3858 0.065 Uiso 0.362(5) 1 calc R U P A 4
C43A C 0.9445(3) 0.9399(8) 0.4021(5) 0.0550(9) Uani 0.362(5) 1 d D U P A 4
H43C H 0.9624 0.9857 0.4472 0.066 Uiso 0.362(5) 1 calc R U P A 4
H43D H 0.9776 0.9387 0.3739 0.066 Uiso 0.362(5) 1 calc R U P A 4
C44A C 0.9222(3) 0.7982(6) 0.4135(4) 0.0411(7) Uani 0.362(5) 1 d D U P A 4
H44C H 0.9261 0.7387 0.3741 0.049 Uiso 0.362(5) 1 calc R U P A 4
H44D H 0.9486 0.7597 0.4573 0.049 Uiso 0.362(5) 1 calc R U P A 4


_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
K1 O1 2.8349(14) . ?
K1 N2 2.8815(14) . ?
K1 N1 2.8822(15) . ?
K1 C25 3.1684(16) . ?
K1 C9 3.1742(16) . ?
K1 C8 3.1865(15) . ?
K1 C24 3.1901(15) . ?
K1 C26 3.1913(17) . ?
K1 C10 3.2242(16) . ?
K1 C13 3.2269(16) . ?
K1 C27 3.2336(17) . ?
K1 C29 3.2342(17) . ?
K2 O2A 2.627(19) . ?
K2 O3 2.700(10) . ?
K2 O3A 2.735(17) . ?
K2 O2 2.811(5) . ?
K2 C17 3.0491(18) . ?
K2 C2 3.0544(17) . ?
K2 C3 3.0594(16) . ?
K2 N2 3.0667(15) . ?
K2 C20 3.0926(16) . ?
K2 C18 3.0979(18) . ?
K2 C19 3.1208(17) . ?
K2 C1 3.2165(16) . ?
O1 C36 1.425(2) . ?
O1 C33 1.437(2) . ?
N1 C1 1.368(2) . ?
N1 C4 1.371(2) . ?
N2 C20 1.372(2) . ?
N2 C17 1.376(2) . ?
C1 C2 1.388(2) . ?
C1 C30 1.526(2) . ?
C2 C3 1.423(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.526(2) . ?
C5 C8 1.532(2) . ?
C5 C6 1.539(2) . ?
C5 C7 1.541(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.394(2) . ?
C8 C13 1.397(2) . ?
C9 C10 1.392(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(3) . ?
C10 C14 1.533(2) . ?
C11 C12 1.381(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C17 1.526(2) . ?
C14 C15 1.538(3) . ?
C14 C16 1.546(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.393(3) . ?
C18 C19 1.410(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.528(2) . ?
C21 C24 1.529(2) . ?
C21 C22 1.536(2) . ?
C21 C23 1.541(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.392(2) . ?
C24 C29 1.397(2) . ?
C25 C26 1.397(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(3) . ?
C26 C30 1.530(2) . ?
C27 C28 1.384(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C32 1.540(3) . ?
C30 C31 1.541(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.518(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.535(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.511(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O2 C37 1.424(4) . ?
O2 C40 1.436(4) . ?
C37 C38 1.508(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.542(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.444(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
O2A C40A 1.418(9) . ?
O2A C37A 1.426(10) . ?
C37A C38A 1.523(10) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A C39A 1.531(10) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A C40A 1.465(9) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
O3 C41 1.426(6) . ?
O3 C44 1.427(6) . ?
C41 C42 1.515(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.505(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.524(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O3A C41A 1.430(9) . ?
O3A C44A 1.434(9) . ?
C41A C42A 1.524(9) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42A C43A 1.503(9) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C43A C44A 1.511(8) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K1 N2 146.39(4) . . ?
O1 K1 N1 111.40(4) . . ?
N2 K1 N1 102.00(4) . . ?
O1 K1 C25 119.79(4) . . ?
N2 K1 C25 68.41(4) . . ?
N1 K1 C25 69.33(4) . . ?
O1 K1 C9 127.58(4) . . ?
N2 K1 C9 67.97(4) . . ?
N1 K1 C9 68.84(4) . . ?
C25 K1 C9 109.25(4) . . ?
O1 K1 C8 107.27(4) . . ?
N2 K1 C8 93.13(4) . . ?
N1 K1 C8 58.26(4) . . ?
C25 K1 C8 118.98(4) . . ?
C9 K1 C8 25.32(4) . . ?
O1 K1 C24 113.95(4) . . ?
N2 K1 C24 58.05(4) . . ?
N1 K1 C24 94.45(4) . . ?
C25 K1 C24 25.29(4) . . ?
C9 K1 C24 118.32(4) . . ?
C8 K1 C24 136.97(4) . . ?
O1 K1 C26 100.61(4) . . ?
N2 K1 C26 93.54(4) . . ?
N1 K1 C26 58.26(4) . . ?
C25 K1 C26 25.37(4) . . ?
C9 K1 C26 118.45(4) . . ?
C8 K1 C26 116.17(4) . . ?
C24 K1 C26 45.20(4) . . ?
O1 K1 C10 122.03(4) . . ?
N2 K1 C10 57.18(4) . . ?
N1 K1 C10 93.74(4) . . ?
C25 K1 C10 117.83(4) . . ?
C9 K1 C10 25.11(4) . . ?
C8 K1 C10 44.95(4) . . ?
C24 K1 C10 115.02(4) . . ?
C26 K1 C10 136.09(5) . . ?
O1 K1 C13 84.32(4) . . ?
N2 K1 C13 108.06(4) . . ?
N1 K1 C13 75.87(4) . . ?
C25 K1 C13 142.94(5) . . ?
C9 K1 C13 43.72(4) . . ?
C8 K1 C13 25.16(4) . . ?
C24 K1 C13 161.61(4) . . ?
C26 K1 C13 132.57(5) . . ?
C10 K1 C13 51.44(4) . . ?
O1 K1 C27 76.94(4) . . ?
N2 K1 C27 109.08(4) . . ?
N1 K1 C27 75.35(4) . . ?
C25 K1 C27 43.80(4) . . ?
C9 K1 C27 142.07(5) . . ?
C8 K1 C27 131.94(5) . . ?
C24 K1 C27 51.80(4) . . ?
C26 K1 C27 25.09(5) . . ?
C10 K1 C27 160.88(5) . . ?
C13 K1 C27 136.69(5) . . ?
O1 K1 C29 89.37(4) . . ?
N2 K1 C29 75.74(4) . . ?
N1 K1 C29 109.44(4) . . ?
C25 K1 C29 43.72(4) . . ?
C9 K1 C29 141.95(4) . . ?
C8 K1 C29 161.86(5) . . ?
C24 K1 C29 25.11(4) . . ?
C26 K1 C29 51.72(5) . . ?
C10 K1 C29 131.06(5) . . ?
C13 K1 C29 172.98(5) . . ?
C27 K1 C29 43.79(5) . . ?
O2A K2 C17 92.9(7) . . ?
O3 K2 C17 122.75(14) . . ?
O3A K2 C17 117.5(3) . . ?
O2 K2 C17 91.54(18) . . ?
O2A K2 C2 103.5(5) . . ?
O3 K2 C2 87.88(14) . . ?
O3A K2 C2 91.9(3) . . ?
O2 K2 C2 106.21(14) . . ?
C17 K2 C2 145.63(5) . . ?
O2A K2 C3 83.3(4) . . ?
O3 K2 C3 105.45(14) . . ?
O3A K2 C3 110.9(3) . . ?
O2 K2 C3 86.51(11) . . ?
C17 K2 C3 131.65(5) . . ?
C2 K2 C3 26.92(4) . . ?
O2A K2 N2 118.8(7) . . ?
O3 K2 N2 120.49(14) . . ?
O3A K2 N2 114.3(3) . . ?
O2 K2 N2 117.54(18) . . ?
C17 K2 N2 26.00(4) . . ?
C2 K2 N2 127.20(4) . . ?
C3 K2 N2 127.45(4) . . ?
O2A K2 C20 126.3(6) . . ?
O3 K2 C20 94.89(15) . . ?
O3A K2 C20 88.7(3) . . ?
O2 K2 C20 123.63(14) . . ?
C17 K2 C20 41.71(5) . . ?
C2 K2 C20 130.14(5) . . ?
C3 K2 C20 144.60(5) . . ?
N2 K2 C20 25.74(4) . . ?
O2A K2 C18 84.0(6) . . ?
O3 K2 C18 98.01(14) . . ?
O3A K2 C18 93.4(3) . . ?
O2 K2 C18 81.46(15) . . ?
C17 K2 C18 26.18(5) . . ?
C2 K2 C18 170.59(5) . . ?
C3 K2 C18 153.10(5) . . ?
N2 K2 C18 43.40(4) . . ?
C20 K2 C18 42.36(5) . . ?
O2A K2 C19 104.0(5) . . ?
O3 K2 C19 81.50(14) . . ?
O3A K2 C19 75.7(3) . . ?
O2 K2 C19 100.93(12) . . ?
C17 K2 C19 42.60(5) . . ?
C2 K2 C19 150.35(5) . . ?
C3 K2 C19 170.15(5) . . ?
N2 K2 C19 43.19(4) . . ?
C20 K2 C19 25.80(4) . . ?
C18 K2 C19 26.20(5) . . ?
O2A K2 C1 125.0(4) . . ?
O3 K2 C1 100.66(15) . . ?
O3A K2 C1 102.6(3) . . ?
O2 K2 C1 128.16(12) . . ?
C17 K2 C1 123.04(5) . . ?
C2 K2 C1 25.41(4) . . ?
C3 K2 C1 41.81(4) . . ?
N2 K2 C1 101.93(4) . . ?
C20 K2 C1 106.70(4) . . ?
C18 K2 C1 145.26(5) . . ?
C19 K2 C1 130.85(4) . . ?
C36 O1 C33 105.19(14) . . ?
C36 O1 K1 135.31(11) . . ?
C33 O1 K1 104.23(11) . . ?
C1 N1 C4 105.71(14) . . ?
C1 N1 K1 119.23(10) . . ?
C4 N1 K1 119.53(10) . . ?
C1 N1 K2 73.47(9) . . ?
C4 N1 K2 73.75(8) . . ?
K1 N1 K2 82.19(3) . . ?
C20 N2 C17 105.43(14) . . ?
C20 N2 K1 122.68(10) . . ?
C17 N2 K1 124.24(10) . . ?
C20 N2 K2 78.18(9) . . ?
C17 N2 K2 76.28(9) . . ?
K1 N2 K2 86.95(4) . . ?
N1 C1 C2 111.45(15) . . ?
N1 C1 C30 119.64(15) . . ?
C2 C1 C30 128.44(15) . . ?
N1 C1 K2 82.47(9) . . ?
C2 C1 K2 70.75(9) . . ?
C30 C1 K2 120.90(10) . . ?
C1 C2 C3 105.91(15) . . ?
C1 C2 K2 83.84(10) . . ?
C3 C2 K2 76.73(9) . . ?
C1 C2 H2 127.0 . . ?
C3 C2 H2 127.0 . . ?
K2 C2 H2 106.2 . . ?
C4 C3 C2 105.78(14) . . ?
C4 C3 K2 83.86(9) . . ?
C2 C3 K2 76.34(9) . . ?
C4 C3 H3 127.1 . . ?
C2 C3 H3 127.1 . . ?
K2 C3 H3 106.5 . . ?
N1 C4 C3 111.13(14) . . ?
N1 C4 C5 119.60(14) . . ?
C3 C4 C5 128.93(15) . . ?
N1 C4 K2 82.15(9) . . ?
C3 C4 K2 70.67(9) . . ?
C5 C4 K2 120.21(10) . . ?
C4 C5 C8 109.32(12) . . ?
C4 C5 C6 108.54(13) . . ?
C8 C5 C6 111.57(14) . . ?
C4 C5 C7 110.75(14) . . ?
C8 C5 C7 108.95(13) . . ?
C6 C5 C7 107.71(14) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 117.33(16) . . ?
C9 C8 C5 118.62(15) . . ?
C13 C8 C5 124.05(15) . . ?
C9 C8 K1 76.85(9) . . ?
C13 C8 K1 79.04(9) . . ?
C5 C8 K1 112.88(9) . . ?
C10 C9 C8 123.24(16) . . ?
C10 C9 K1 79.45(9) . . ?
C8 C9 K1 77.83(9) . . ?
C10 C9 K2 109.24(10) . . ?
C8 C9 K2 114.98(10) . . ?
K1 C9 K2 76.92(3) . . ?
C10 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
K1 C9 H9 114.5 . . ?
K2 C9 H9 37.7 . . ?
C11 C10 C9 117.70(16) . . ?
C11 C10 C14 123.32(16) . . ?
C9 C10 C14 118.97(16) . . ?
C11 C10 K1 79.19(10) . . ?
C9 C10 K1 75.44(9) . . ?
C14 C10 K1 114.65(10) . . ?
C12 C11 C10 120.47(17) . . ?
C12 C11 K1 77.99(11) . . ?
C10 C11 K1 76.05(10) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
K1 C11 H11 116.9 . . ?
C11 C12 C13 120.92(17) . . ?
C11 C12 K1 77.60(10) . . ?
C13 C12 K1 76.00(10) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
K1 C12 H12 117.6 . . ?
C12 C13 C8 120.33(16) . . ?
C12 C13 K1 79.33(10) . . ?
C8 C13 K1 75.81(9) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
K1 C13 H13 115.6 . . ?
C17 C14 C10 110.66(14) . . ?
C17 C14 C15 107.64(15) . . ?
C10 C14 C15 111.69(17) . . ?
C17 C14 C16 110.72(16) . . ?
C10 C14 C16 108.46(14) . . ?
C15 C14 C16 107.63(16) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 110.83(15) . . ?
N2 C17 C14 121.19(15) . . ?
C18 C17 C14 127.40(16) . . ?
N2 C17 K2 77.71(9) . . ?
C18 C17 K2 78.87(11) . . ?
C14 C17 K2 117.77(10) . . ?
C17 C18 C19 106.27(15) . . ?
C17 C18 K2 74.96(10) . . ?
C19 C18 K2 77.81(10) . . ?
C17 C18 H18 126.9 . . ?
C19 C18 H18 126.9 . . ?
K2 C18 H18 113.1 . . ?
C20 C19 C18 106.19(15) . . ?
C20 C19 K2 75.96(9) . . ?
C18 C19 K2 75.99(10) . . ?
C20 C19 H19 126.9 . . ?
C18 C19 H19 126.9 . . ?
K2 C19 H19 113.8 . . ?
N2 C20 C19 111.27(15) . . ?
N2 C20 C21 121.00(14) . . ?
C19 C20 C21 127.10(15) . . ?
N2 C20 K2 76.08(9) . . ?
C19 C20 K2 78.23(10) . . ?
C21 C20 K2 120.34(10) . . ?
C20 C21 C24 110.90(13) . . ?
C20 C21 C22 107.77(14) . . ?
C24 C21 C22 111.53(14) . . ?
C20 C21 C23 110.85(14) . . ?
C24 C21 C23 108.29(14) . . ?
C22 C21 C23 107.46(14) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 117.51(15) . . ?
C25 C24 C21 119.55(15) . . ?
C29 C24 C21 122.94(15) . . ?
C25 C24 K1 76.49(9) . . ?
C29 C24 K1 79.21(9) . . ?
C21 C24 K1 113.72(10) . . ?
C24 C25 C26 123.16(16) . . ?
C24 C25 K1 78.23(9) . . ?
C26 C25 K1 78.23(9) . . ?
C24 C25 K2 109.61(10) . . ?
C26 C25 K2 113.60(10) . . ?
K1 C25 K2 76.07(3) . . ?
C24 C25 H25 118.4 . . ?
C26 C25 H25 118.4 . . ?
K1 C25 H25 115.4 . . ?
K2 C25 H25 39.4 . . ?
C27 C26 C25 117.60(16) . . ?
C27 C26 C30 123.71(15) . . ?
C25 C26 C30 118.67(15) . . ?
C27 C26 K1 79.15(10) . . ?
C25 C26 K1 76.40(9) . . ?
C30 C26 K1 112.78(10) . . ?
C28 C27 C26 120.17(16) . . ?
C28 C27 K1 78.99(11) . . ?
C26 C27 K1 75.76(10) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
K1 C27 H27 116.0 . . ?
C27 C28 C29 121.19(17) . . ?
C27 C28 K1 76.43(10) . . ?
C29 C28 K1 76.45(10) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
K1 C28 H28 118.5 . . ?
C28 C29 C24 120.30(17) . . ?
C28 C29 K1 78.96(10) . . ?
C24 C29 K1 75.68(9) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
K1 C29 H29 116.2 . . ?
C1 C30 C26 109.64(13) . . ?
C1 C30 C32 110.97(15) . . ?
C26 C30 C32 109.21(14) . . ?
C1 C30 C31 107.57(13) . . ?
C26 C30 C31 111.69(15) . . ?
C32 C30 C31 107.75(15) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C33 C34 107.07(16) . . ?
O1 C33 K1 52.17(9) . . ?
C34 C33 K1 159.20(13) . . ?
O1 C33 H33A 110.3 . . ?
C34 C33 H33A 110.3 . . ?
K1 C33 H33A 80.0 . . ?
O1 C33 H33B 110.3 . . ?
C34 C33 H33B 110.3 . . ?
K1 C33 H33B 81.8 . . ?
H33A C33 H33B 108.6 . . ?
C33 C34 C35 104.29(15) . . ?
C33 C34 H34A 110.9 . . ?
C35 C34 H34A 110.9 . . ?
C33 C34 H34B 110.9 . . ?
C35 C34 H34B 110.9 . . ?
H34A C34 H34B 108.9 . . ?
C36 C35 C34 103.56(15) . . ?
C36 C35 H35A 111.0 . . ?
C34 C35 H35A 111.0 . . ?
C36 C35 H35B 111.0 . . ?
C34 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
O1 C36 C35 106.16(15) . . ?
O1 C36 H36A 110.5 . . ?
C35 C36 H36A 110.5 . . ?
O1 C36 H36B 110.5 . . ?
C35 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
C37 O2 C40 111.9(4) . . ?
C37 O2 K2 123.0(4) . . ?
C40 O2 K2 123.7(3) . . ?
O2 C37 C38 103.8(5) . . ?
O2 C37 H37A 111.0 . . ?
C38 C37 H37A 111.0 . . ?
O2 C37 H37B 111.0 . . ?
C38 C37 H37B 111.0 . . ?
H37A C37 H37B 109.0 . . ?
C37 C38 C39 103.0(5) . . ?
C37 C38 H38A 111.2 . . ?
C39 C38 H38A 111.2 . . ?
C37 C38 H38B 111.2 . . ?
C39 C38 H38B 111.2 . . ?
H38A C38 H38B 109.1 . . ?
C40 C39 C38 103.6(3) . . ?
C40 C39 H39A 111.0 . . ?
C38 C39 H39A 111.0 . . ?
C40 C39 H39B 111.0 . . ?
C38 C39 H39B 111.0 . . ?
H39A C39 H39B 109.0 . . ?
O2 C40 C39 106.6(3) . . ?
O2 C40 H40A 110.4 . . ?
C39 C40 H40A 110.4 . . ?
O2 C40 H40B 110.4 . . ?
C39 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
C40A O2A C37A 99.0(17) . . ?
C40A O2A K2 114.2(12) . . ?
C37A O2A K2 144.6(15) . . ?
O2A C37A C38A 118(2) . . ?
O2A C37A H37C 107.9 . . ?
C38A C37A H37C 107.9 . . ?
O2A C37A H37D 107.9 . . ?
C38A C37A H37D 107.9 . . ?
H37C C37A H37D 107.2 . . ?
C37A C38A C39A 99.1(17) . . ?
C37A C38A H38C 112.0 . . ?
C39A C38A H38C 112.0 . . ?
C37A C38A H38D 112.0 . . ?
C39A C38A H38D 112.0 . . ?
H38C C38A H38D 109.6 . . ?
C40A C39A C38A 105.3(14) . . ?
C40A C39A H39C 110.7 . . ?
C38A C39A H39C 110.7 . . ?
C40A C39A H39D 110.7 . . ?
C38A C39A H39D 110.7 . . ?
H39C C39A H39D 108.8 . . ?
O2A C40A C39A 116.1(14) . . ?
O2A C40A K2 43.8(9) . . ?
C39A C40A K2 148.9(9) . . ?
O2A C40A H40C 108.3 . . ?
C39A C40A H40C 108.3 . . ?
K2 C40A H40C 69.3 . . ?
O2A C40A H40D 108.3 . . ?
C39A C40A H40D 108.3 . . ?
K2 C40A H40D 101.7 . . ?
H40C C40A H40D 107.4 . . ?
C41 O3 C44 111.1(7) . . ?
C41 O3 K2 131.5(6) . . ?
C44 O3 K2 114.9(5) . . ?
O3 C41 C42 105.8(9) . . ?
O3 C41 H41A 110.6 . . ?
C42 C41 H41A 110.6 . . ?
O3 C41 H41B 110.6 . . ?
C42 C41 H41B 110.6 . . ?
H41A C41 H41B 108.7 . . ?
C43 C42 C41 103.0(7) . . ?
C43 C42 H42A 111.2 . . ?
C41 C42 H42A 111.2 . . ?
C43 C42 H42B 111.2 . . ?
C41 C42 H42B 111.2 . . ?
H42A C42 H42B 109.1 . . ?
C42 C43 C44 102.3(4) . . ?
C42 C43 H43A 111.3 . . ?
C44 C43 H43A 111.3 . . ?
C42 C43 H43B 111.3 . . ?
C44 C43 H43B 111.3 . . ?
H43A C43 H43B 109.2 . . ?
O3 C44 C43 104.6(5) . . ?
O3 C44 H44A 110.8 . . ?
C43 C44 H44A 110.8 . . ?
O3 C44 H44B 110.8 . . ?
C43 C44 H44B 110.8 . . ?
H44A C44 H44B 108.9 . . ?
C41A O3A C44A 103.5(14) . . ?
C41A O3A K2 135.1(9) . . ?
C44A O3A K2 120.1(10) . . ?
O3A C41A C42A 107.8(16) . . ?
O3A C41A H41C 110.1 . . ?
C42A C41A H41C 110.1 . . ?
O3A C41A H41D 110.1 . . ?
C42A C41A H41D 110.1 . . ?
H41C C41A H41D 108.5 . . ?
C43A C42A C41A 104.8(12) . . ?
C43A C42A H42C 110.8 . . ?
C41A C42A H42C 110.8 . . ?
C43A C42A H42D 110.8 . . ?
C41A C42A H42D 110.8 . . ?
H42C C42A H42D 108.9 . . ?
C42A C43A C44A 103.2(8) . . ?
C42A C43A H43C 111.1 . . ?
C44A C43A H43C 111.1 . . ?
C42A C43A H43D 111.1 . . ?
C44A C43A H43D 111.1 . . ?
H43C C43A H43D 109.1 . . ?
O3A C44A C43A 107.0(9) . . ?
O3A C44A H44C 110.3 . . ?
C43A C44A H44C 110.3 . . ?
O3A C44A H44D 110.3 . . ?
C43A C44A H44D 110.3 . . ?
H44C C44A H44D 108.6 . . ?

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
C4 N1 C1 C2 1.40(18) . . . . ?
K1 N1 C1 C2 -136.68(11) . . . . ?
K2 N1 C1 C2 -65.85(12) . . . . ?
C4 N1 C1 C30 -171.36(14) . . . . ?
K1 N1 C1 C30 50.56(17) . . . . ?
K2 N1 C1 C30 121.39(14) . . . . ?
C4 N1 C1 K2 67.25(10) . . . . ?
K1 N1 C1 K2 -70.83(8) . . . . ?
N1 C1 C2 C3 -0.92(18) . . . . ?
C30 C1 C2 C3 171.04(15) . . . . ?
K2 C1 C2 C3 -74.29(11) . . . . ?
N1 C1 C2 K2 73.37(12) . . . . ?
C30 C1 C2 K2 -114.67(16) . . . . ?
C1 C2 C3 C4 0.06(18) . . . . ?
K2 C2 C3 C4 -79.46(11) . . . . ?
C1 C2 C3 K2 79.52(11) . . . . ?
C1 N1 C4 C3 -1.36(17) . . . . ?
K1 N1 C4 C3 136.57(11) . . . . ?
K2 N1 C4 C3 65.70(11) . . . . ?
C1 N1 C4 C5 172.55(13) . . . . ?
K1 N1 C4 C5 -49.52(17) . . . . ?
K2 N1 C4 C5 -120.39(14) . . . . ?
C1 N1 C4 K2 -67.06(10) . . . . ?
K1 N1 C4 K2 70.87(8) . . . . ?
C2 C3 C4 N1 0.81(18) . . . . ?
K2 C3 C4 N1 -73.10(11) . . . . ?
C2 C3 C4 C5 -172.38(15) . . . . ?
K2 C3 C4 C5 113.71(16) . . . . ?
C2 C3 C4 K2 73.91(11) . . . . ?
N1 C4 C5 C8 53.41(19) . . . . ?
C3 C4 C5 C8 -133.90(17) . . . . ?
K2 C4 C5 C8 -45.16(16) . . . . ?
N1 C4 C5 C6 -68.50(19) . . . . ?
C3 C4 C5 C6 104.19(19) . . . . ?
K2 C4 C5 C6 -167.07(11) . . . . ?
N1 C4 C5 C7 173.45(14) . . . . ?
C3 C4 C5 C7 -13.9(2) . . . . ?
K2 C4 C5 C7 74.88(15) . . . . ?
C4 C5 C8 C9 57.32(19) . . . . ?
C6 C5 C8 C9 177.38(14) . . . . ?
C7 C5 C8 C9 -63.83(18) . . . . ?
C4 C5 C8 C13 -121.82(16) . . . . ?
C6 C5 C8 C13 -1.8(2) . . . . ?
C7 C5 C8 C13 117.03(17) . . . . ?
C4 C5 C8 K1 -29.76(15) . . . . ?
C6 C5 C8 K1 90.31(13) . . . . ?
C7 C5 C8 K1 -150.90(10) . . . . ?
C13 C8 C9 C10 1.5(2) . . . . ?
C5 C8 C9 C10 -177.69(14) . . . . ?
K1 C8 C9 C10 -68.58(15) . . . . ?
C13 C8 C9 K1 70.09(13) . . . . ?
C5 C8 C9 K1 -109.11(13) . . . . ?
C13 C8 C9 K2 139.25(12) . . . . ?
C5 C8 C9 K2 -39.95(17) . . . . ?
K1 C8 C9 K2 69.16(7) . . . . ?
C8 C9 C10 C11 -1.4(2) . . . . ?
K1 C9 C10 C11 -69.20(14) . . . . ?
K2 C9 C10 C11 -141.21(12) . . . . ?
C8 C9 C10 C14 178.18(14) . . . . ?
K1 C9 C10 C14 110.41(13) . . . . ?
K2 C9 C10 C14 38.39(16) . . . . ?
C8 C9 C10 K1 67.77(14) . . . . ?
K2 C9 C10 K1 -72.02(6) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
C14 C10 C11 C12 -179.24(16) . . . . ?
K1 C10 C11 C12 -66.75(15) . . . . ?
C9 C10 C11 K1 67.09(13) . . . . ?
C14 C10 C11 K1 -112.50(15) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
K1 C11 C12 C13 -65.14(16) . . . . ?
C10 C11 C12 K1 65.73(15) . . . . ?
C11 C12 C13 C8 -0.5(3) . . . . ?
K1 C12 C13 C8 -66.46(14) . . . . ?
C11 C12 C13 K1 65.96(16) . . . . ?
C9 C8 C13 C12 -0.5(2) . . . . ?
C5 C8 C13 C12 178.64(15) . . . . ?
K1 C8 C13 C12 68.33(15) . . . . ?
C9 C8 C13 K1 -68.84(13) . . . . ?
C5 C8 C13 K1 110.31(14) . . . . ?
C11 C10 C14 C17 117.29(18) . . . . ?
C9 C10 C14 C17 -62.3(2) . . . . ?
K1 C10 C14 C17 24.15(17) . . . . ?
C11 C10 C14 C15 -2.6(2) . . . . ?
C9 C10 C14 C15 177.81(15) . . . . ?
K1 C10 C14 C15 -95.75(15) . . . . ?
C11 C10 C14 C16 -121.07(18) . . . . ?
C9 C10 C14 C16 59.4(2) . . . . ?
K1 C10 C14 C16 145.79(12) . . . . ?
C20 N2 C17 C18 0.49(19) . . . . ?
K1 N2 C17 C18 -149.44(12) . . . . ?
K2 N2 C17 C18 -72.88(13) . . . . ?
C20 N2 C17 C14 -171.44(15) . . . . ?
K1 N2 C17 C14 38.6(2) . . . . ?
K2 N2 C17 C14 115.18(15) . . . . ?
C20 N2 C17 K2 73.38(11) . . . . ?
K1 N2 C17 K2 -76.56(9) . . . . ?
C10 C14 C17 N2 -41.1(2) . . . . ?
C15 C14 C17 N2 81.2(2) . . . . ?
C16 C14 C17 N2 -161.41(15) . . . . ?
C10 C14 C17 C18 148.39(17) . . . . ?
C15 C14 C17 C18 -89.3(2) . . . . ?
C16 C14 C17 C18 28.1(2) . . . . ?
C10 C14 C17 K2 51.05(17) . . . . ?
C15 C14 C17 K2 173.35(12) . . . . ?
C16 C14 C17 K2 -69.25(16) . . . . ?
N2 C17 C18 C19 0.0(2) . . . . ?
C14 C17 C18 C19 171.27(16) . . . . ?
K2 C17 C18 C19 -72.17(12) . . . . ?
N2 C17 C18 K2 72.13(12) . . . . ?
C14 C17 C18 K2 -116.56(17) . . . . ?
C17 C18 C19 C20 -0.42(19) . . . . ?
K2 C18 C19 C20 -70.57(12) . . . . ?
C17 C18 C19 K2 70.14(12) . . . . ?
C17 N2 C20 C19 -0.78(19) . . . . ?
K1 N2 C20 C19 149.75(11) . . . . ?
K2 N2 C20 C19 71.22(13) . . . . ?
C17 N2 C20 C21 170.74(14) . . . . ?
K1 N2 C20 C21 -38.7(2) . . . . ?
K2 N2 C20 C21 -117.27(14) . . . . ?
C17 N2 C20 K2 -72.00(11) . . . . ?
K1 N2 C20 K2 78.53(9) . . . . ?
C18 C19 C20 N2 0.8(2) . . . . ?
K2 C19 C20 N2 -69.83(12) . . . . ?
C18 C19 C20 C21 -170.11(16) . . . . ?
K2 C19 C20 C21 119.30(17) . . . . ?
C18 C19 C20 K2 70.59(12) . . . . ?
N2 C20 C21 C24 44.4(2) . . . . ?
C19 C20 C21 C24 -145.51(17) . . . . ?
K2 C20 C21 C24 -47.09(17) . . . . ?
N2 C20 C21 C22 -77.92(19) . . . . ?
C19 C20 C21 C22 92.1(2) . . . . ?
K2 C20 C21 C22 -169.43(10) . . . . ?
N2 C20 C21 C23 164.74(15) . . . . ?
C19 C20 C21 C23 -25.2(2) . . . . ?
K2 C20 C21 C23 73.23(15) . . . . ?
C20 C21 C24 C25 59.8(2) . . . . ?
C22 C21 C24 C25 179.96(14) . . . . ?
C23 C21 C24 C25 -62.01(19) . . . . ?
C20 C21 C24 C29 -119.98(17) . . . . ?
C22 C21 C24 C29 0.1(2) . . . . ?
C23 C21 C24 C29 118.18(17) . . . . ?
C20 C21 C24 K1 -27.63(16) . . . . ?
C22 C21 C24 K1 92.50(13) . . . . ?
C23 C21 C24 K1 -149.47(11) . . . . ?
C29 C24 C25 C26 2.6(2) . . . . ?
C21 C24 C25 C26 -177.19(14) . . . . ?
K1 C24 C25 C26 -67.35(14) . . . . ?
C29 C24 C25 K1 69.99(13) . . . . ?
C21 C24 C25 K1 -109.84(13) . . . . ?
C29 C24 C25 K2 140.40(12) . . . . ?
C21 C24 C25 K2 -39.43(16) . . . . ?
K1 C24 C25 K2 70.41(6) . . . . ?
C24 C25 C26 C27 -2.5(2) . . . . ?
K1 C25 C26 C27 -69.82(14) . . . . ?
K2 C25 C26 C27 -138.76(12) . . . . ?
C24 C25 C26 C30 176.12(15) . . . . ?
K1 C25 C26 C30 108.77(13) . . . . ?
K2 C25 C26 C30 39.82(17) . . . . ?
C24 C25 C26 K1 67.35(14) . . . . ?
K2 C25 C26 K1 -68.94(7) . . . . ?
C25 C26 C27 C28 0.3(2) . . . . ?
C30 C26 C27 C28 -178.20(16) . . . . ?
K1 C26 C27 C28 -67.95(15) . . . . ?
C25 C26 C27 K1 68.26(13) . . . . ?
C30 C26 C27 K1 -110.25(15) . . . . ?
C26 C27 C28 C29 1.6(3) . . . . ?
K1 C27 C28 C29 -64.66(16) . . . . ?
C26 C27 C28 K1 66.24(15) . . . . ?
C27 C28 C29 C24 -1.4(3) . . . . ?
K1 C28 C29 C24 -66.05(15) . . . . ?
C27 C28 C29 K1 64.65(16) . . . . ?
C25 C24 C29 C28 -0.7(2) . . . . ?
C21 C24 C29 C28 179.17(15) . . . . ?
K1 C24 C29 C28 67.79(15) . . . . ?
C25 C24 C29 K1 -68.44(13) . . . . ?
C21 C24 C29 K1 111.38(14) . . . . ?
N1 C1 C30 C26 -53.13(19) . . . . ?
C2 C1 C30 C26 135.48(17) . . . . ?
K2 C1 C30 C26 46.36(17) . . . . ?
N1 C1 C30 C32 -173.85(14) . . . . ?
C2 C1 C30 C32 14.8(2) . . . . ?
K2 C1 C30 C32 -74.36(16) . . . . ?
N1 C1 C30 C31 68.5(2) . . . . ?
C2 C1 C30 C31 -102.9(2) . . . . ?
K2 C1 C30 C31 168.00(12) . . . . ?
C27 C26 C30 C1 120.32(17) . . . . ?
C25 C26 C30 C1 -58.18(19) . . . . ?
K1 C26 C30 C1 28.32(16) . . . . ?
C27 C26 C30 C32 -117.90(18) . . . . ?
C25 C26 C30 C32 63.61(19) . . . . ?
K1 C26 C30 C32 150.11(11) . . . . ?
C27 C26 C30 C31 1.2(2) . . . . ?
C25 C26 C30 C31 -177.32(14) . . . . ?
K1 C26 C30 C31 -90.81(14) . . . . ?
C36 O1 C33 C34 32.6(2) . . . . ?
K1 O1 C33 C34 178.60(13) . . . . ?
C36 O1 C33 K1 -145.97(16) . . . . ?
O1 C33 C34 C35 -14.1(2) . . . . ?
K1 C33 C34 C35 -11.0(5) . . . . ?
C33 C34 C35 C36 -8.4(2) . . . . ?
C33 O1 C36 C35 -38.3(2) . . . . ?
K1 O1 C36 C35 -167.86(12) . . . . ?
C34 C35 C36 O1 28.5(2) . . . . ?
C40 O2 C37 C38 14.1(8) . . . . ?
K2 O2 C37 C38 -152.8(5) . . . . ?
O2 C37 C38 C39 -28.5(7) . . . . ?
C37 C38 C39 C40 33.2(6) . . . . ?
C37 O2 C40 C39 7.4(8) . . . . ?
K2 O2 C40 C39 174.3(5) . . . . ?
C38 C39 C40 O2 -25.1(6) . . . . ?
C40A O2A C37A C38A 14(3) . . . . ?
K2 O2A C37A C38A -146(3) . . . . ?
O2A C37A C38A C39A -6(3) . . . . ?
C37A C38A C39A C40A -5(2) . . . . ?
C37A O2A C40A C39A -17(3) . . . . ?
K2 O2A C40A C39A 150.0(14) . . . . ?
C37A O2A C40A K2 -167(3) . . . . ?
C38A C39A C40A O2A 15(3) . . . . ?
C38A C39A C40A K2 57(3) . . . . ?
C44 O3 C41 C42 -5.5(14) . . . . ?
K2 O3 C41 C42 -166.3(6) . . . . ?
O3 C41 C42 C43 26.1(13) . . . . ?
C41 C42 C43 C44 -35.5(9) . . . . ?
C41 O3 C44 C43 -17.2(10) . . . . ?
K2 O3 C44 C43 147.0(4) . . . . ?
C42 C43 C44 O3 32.7(6) . . . . ?
C44A O3A C41A C42A -32(2) . . . . ?
K2 O3A C41A C42A 162.2(12) . . . . ?
O3A C41A C42A C43A 13(3) . . . . ?
C41A C42A C43A C44A 9.6(18) . . . . ?
C41A O3A C44A C43A 38.3(17) . . . . ?
K2 O3A C44A C43A -152.9(7) . . . . ?
C42A C43A C44A O3A -29.7(12) . . . . ?

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.052

_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_ammf_macroLi2_smart
_database_code_depnum_ccdc_archive 'CCDC 1499378'
_audit_update_record             
;
2016-08-16 deposited with the CCDC.
2016-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H68 Li2 N2 O4'
_chemical_formula_sum            'C48 H68 Li2 N2 O4'
_chemical_formula_weight         750.92

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.69220(10)
_cell_length_b                   15.3289(2)
_cell_length_c                   12.9982(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.0580(10)
_cell_angle_gamma                90
_cell_volume                     2130.40(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    13640
_cell_measurement_theta_min      6.0750
_cell_measurement_theta_max      72.8920

_exptl_crystal_description       cubic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_exptl_absorpt_coefficient_mu    0.557
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.65284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27244
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.460
_diffrn_reflns_theta_max         69.996
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4036
_reflns_number_gt                3749
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXLE (Hubschle, Sheldrick and Dittrich)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_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)+(0.0804P)²+1.0858P] 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         4036
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1456
_refine_ls_wR_factor_gt          0.1426
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_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
N1 N 0.83816(11) 0.45552(8) 0.35633(9) 0.0230(3) Uani 1 1 d . . . . .
O1 O 0.55049(11) 0.52155(8) 0.25355(9) 0.0367(3) Uani 1 1 d . . . . .
Li1 Li 0.7007(3) 0.53637(18) 0.3362(2) 0.0332(6) Uani 1 1 d . . . . .
C1 C 0.94200(13) 0.44586(9) 0.29507(10) 0.0220(3) Uani 1 1 d . . . . .
C3 C 0.93681(15) 0.32968(10) 0.39909(12) 0.0273(3) Uani 1 1 d . . . . .
H3 H 0.9559 0.2761 0.4323 0.033 Uiso 1 1 calc R U . . .
C2 C 1.00470(14) 0.36926(10) 0.31888(11) 0.0265(3) Uani 1 1 d . . . . .
H2 H 1.0787 0.3478 0.2874 0.032 Uiso 1 1 calc R U . . .
O2 O 0.70559(11) 0.65291(7) 0.38552(9) 0.0343(3) Uani 1 1 d . . . . .
C4 C 0.83712(14) 0.38396(9) 0.42010(11) 0.0235(3) Uani 1 1 d . . . . .
C7 C 0.64622(15) 0.44470(11) 0.51029(12) 0.0323(4) Uani 1 1 d . . . . .
H7A H 0.5981 0.4504 0.4464 0.048 Uiso 1 1 calc R U . . .
H7B H 0.6937 0.4984 0.5225 0.048 Uiso 1 1 calc R U . . .
H7C H 0.5889 0.4346 0.5679 0.048 Uiso 1 1 calc R U . . .
C6 C 0.66129(17) 0.28654(12) 0.46805(13) 0.0369(4) Uani 1 1 d . . . . .
H6A H 0.6280 0.2955 0.3986 0.055 Uiso 1 1 calc R U . . .
H6B H 0.5920 0.2775 0.5162 0.055 Uiso 1 1 calc R U . . .
H6C H 0.7158 0.2351 0.4684 0.055 Uiso 1 1 calc R U . . .
C5 C 0.73700(14) 0.36746(9) 0.50106(11) 0.0249(3) Uani 1 1 d . . . . .
C8 C 0.79921(13) 0.35511(9) 0.60691(11) 0.0231(3) Uani 1 1 d . . . . .
C9 C 0.88215(13) 0.41898(9) 0.64387(11) 0.0228(3) Uani 1 1 d . . . . .
H9 H 0.9011 0.4675 0.6012 0.027 Uiso 1 1 calc R U . . .
C10 C 0.93759(13) 0.41369(9) 0.74079(11) 0.0238(3) Uani 1 1 d . . . . .
C11 C 0.91002(15) 0.34051(10) 0.80158(12) 0.0293(3) Uani 1 1 d . . . . .
H11 H 0.9473 0.3347 0.8676 0.035 Uiso 1 1 calc R U . . .
C12 C 0.82913(16) 0.27694(10) 0.76631(12) 0.0318(4) Uani 1 1 d . . . . .
H12 H 0.8114 0.2278 0.8084 0.038 Uiso 1 1 calc R U . . .
C13 C 0.77319(15) 0.28393(10) 0.66981(12) 0.0282(3) Uani 1 1 d . . . . .
H13 H 0.7171 0.2400 0.6469 0.034 Uiso 1 1 calc R U . . .
C14 C 0.97862(13) 0.51329(10) 0.21508(11) 0.0245(3) Uani 1 1 d . . . . .
C15 C 1.05408(15) 0.46774(11) 0.12939(12) 0.0302(3) Uani 1 1 d . . . . .
H15A H 1.0021 0.4230 0.0967 0.045 Uiso 1 1 calc R U . . .
H15B H 1.1286 0.4404 0.1592 0.045 Uiso 1 1 calc R U . . .
H15C H 1.0795 0.5109 0.0779 0.045 Uiso 1 1 calc R U . . .
C16 C 0.86096(15) 0.55397(11) 0.16574(12) 0.0305(3) Uani 1 1 d . . . . .
H16A H 0.8847 0.5856 0.1032 0.046 Uiso 1 1 calc R U . . .
H16B H 0.8220 0.5944 0.2145 0.046 Uiso 1 1 calc R U . . .
H16C H 0.8014 0.5077 0.1481 0.046 Uiso 1 1 calc R U . . .
C18 C 0.38520(18) 0.54061(13) 0.13491(17) 0.0472(5) Uani 1 1 d . . . . .
H18A H 0.3730 0.5613 0.0634 0.057 Uiso 1 1 calc R U . . .
H18B H 0.3074 0.5506 0.1744 0.057 Uiso 1 1 calc R U . . .
C17 C 0.49523(18) 0.58530(13) 0.18497(16) 0.0456(5) Uani 1 1 d . . . . .
H17A H 0.5565 0.6040 0.1324 0.055 Uiso 1 1 calc R U . . .
H17B H 0.4673 0.6372 0.2240 0.055 Uiso 1 1 calc R U . . .
C21 C 0.65998(18) 0.73144(12) 0.33654(17) 0.0436(4) Uani 1 1 d . . . . .
H21A H 0.5707 0.7408 0.3535 0.052 Uiso 1 1 calc R U . . .
H21B H 0.6683 0.7268 0.2609 0.052 Uiso 1 1 calc R U . . .
C20 C 0.4868(2) 0.43919(12) 0.24006(15) 0.0442(4) Uani 1 1 d . . . . .
H20A H 0.4250 0.4299 0.2957 0.053 Uiso 1 1 calc R U . . .
H20B H 0.5473 0.3903 0.2407 0.053 Uiso 1 1 calc R U . . .
C19 C 0.4224(2) 0.44533(14) 0.13708(17) 0.0515(5) Uani 1 1 d . . . . .
H19A H 0.3483 0.4067 0.1337 0.062 Uiso 1 1 calc R U . . .
H19B H 0.4800 0.4308 0.0800 0.062 Uiso 1 1 calc R U . . .
C22 C 0.7373(2) 0.80524(13) 0.3762(2) 0.0565(6) Uani 1 1 d . . . . .
H22A H 0.6962 0.8342 0.4353 0.068 Uiso 1 1 calc R U . . .
H22B H 0.7534 0.8489 0.3217 0.068 Uiso 1 1 calc R U . . .
C23 C 0.8573(2) 0.76002(13) 0.4091(2) 0.0555(6) Uani 1 1 d . . . . .
H23A H 0.9136 0.7504 0.3497 0.067 Uiso 1 1 calc R U . . .
H23B H 0.9021 0.7941 0.4623 0.067 Uiso 1 1 calc R U . . .
C24 C 0.80959(17) 0.67443(11) 0.45200(14) 0.0378(4) Uani 1 1 d . . . . .
H24A H 0.8750 0.6288 0.4490 0.045 Uiso 1 1 calc R U . . .
H24B H 0.7817 0.6813 0.5242 0.045 Uiso 1 1 calc R U . . .


_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
N1 C4 1.3749(18) . ?
N1 C1 1.3749(18) . ?
N1 Li1 1.940(3) . ?
O1 C20 1.445(2) . ?
O1 C17 1.448(2) . ?
O1 Li1 1.944(3) . ?
Li1 O2 1.899(3) . ?
Li1 C7 2.727(3) . ?
C1 C2 1.387(2) . ?
C1 C14 1.518(2) . ?
C3 C4 1.380(2) . ?
C3 C2 1.408(2) . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
O2 C24 1.446(2) . ?
O2 C21 1.446(2) . ?
C4 C5 1.523(2) . ?
C7 C5 1.536(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 C5 1.542(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 C8 1.539(2) . ?
C8 C13 1.392(2) . ?
C8 C9 1.405(2) . ?
C9 C10 1.394(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.404(2) . ?
C10 C14 1.544(2) 3_766 ?
C11 C12 1.381(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.5430(19) . ?
C14 C16 1.543(2) . ?
C14 C10 1.544(2) 3_766 ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C17 1.508(3) . ?
C18 C19 1.514(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.493(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C20 C19 1.508(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C22 C23 1.520(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.515(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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
C4 N1 C1 105.68(12) . . ?
C4 N1 Li1 125.76(13) . . ?
C1 N1 Li1 127.05(13) . . ?
C20 O1 C17 108.84(13) . . ?
C20 O1 Li1 123.91(13) . . ?
C17 O1 Li1 126.68(13) . . ?
O2 Li1 N1 122.32(16) . . ?
O2 Li1 O1 108.61(14) . . ?
N1 Li1 O1 128.69(16) . . ?
O2 Li1 C7 102.14(13) . . ?
N1 Li1 C7 73.81(10) . . ?
O1 Li1 C7 102.78(12) . . ?
N1 C1 C2 110.63(12) . . ?
N1 C1 C14 122.18(12) . . ?
C2 C1 C14 127.19(13) . . ?
C4 C3 C2 106.59(13) . . ?
C4 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
C1 C2 C3 106.29(13) . . ?
C1 C2 H2 126.9 . . ?
C3 C2 H2 126.9 . . ?
C24 O2 C21 109.39(13) . . ?
C24 O2 Li1 115.95(13) . . ?
C21 O2 Li1 128.70(14) . . ?
N1 C4 C3 110.80(13) . . ?
N1 C4 C5 123.72(13) . . ?
C3 C4 C5 125.47(13) . . ?
C5 C7 Li1 101.36(11) . . ?
C5 C7 H7A 109.5 . . ?
Li1 C7 H7A 50.5 . . ?
C5 C7 H7B 109.5 . . ?
Li1 C7 H7B 65.8 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
Li1 C7 H7C 148.1 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 C7 111.76(12) . . ?
C4 C5 C8 109.55(12) . . ?
C7 C5 C8 107.31(12) . . ?
C4 C5 C6 108.09(12) . . ?
C7 C5 C6 108.08(13) . . ?
C8 C5 C6 112.09(12) . . ?
C13 C8 C9 118.15(14) . . ?
C13 C8 C5 122.35(13) . . ?
C9 C8 C5 119.46(12) . . ?
C10 C9 C8 122.41(13) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 117.77(14) . . ?
C9 C10 C14 122.66(12) . 3_766 ?
C11 C10 C14 119.50(13) . 3_766 ?
C12 C11 C10 120.59(14) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.85(14) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 120.21(14) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C1 C14 C15 108.78(12) . . ?
C1 C14 C16 110.43(12) . . ?
C15 C14 C16 108.03(12) . . ?
C1 C14 C10 112.91(11) . 3_766 ?
C15 C14 C10 107.01(11) . 3_766 ?
C16 C14 C10 109.51(12) . 3_766 ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C18 C19 103.02(16) . . ?
C17 C18 H18A 111.2 . . ?
C19 C18 H18A 111.2 . . ?
C17 C18 H18B 111.2 . . ?
C19 C18 H18B 111.2 . . ?
H18A C18 H18B 109.1 . . ?
O1 C17 C18 106.06(15) . . ?
O1 C17 H17A 110.5 . . ?
C18 C17 H17A 110.5 . . ?
O1 C17 H17B 110.5 . . ?
C18 C17 H17B 110.5 . . ?
H17A C17 H17B 108.7 . . ?
O2 C21 C22 107.00(16) . . ?
O2 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
O2 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
O1 C20 C19 105.54(16) . . ?
O1 C20 H20A 110.6 . . ?
C19 C20 H20A 110.6 . . ?
O1 C20 H20B 110.6 . . ?
C19 C20 H20B 110.6 . . ?
H20A C20 H20B 108.8 . . ?
C20 C19 C18 101.34(17) . . ?
C20 C19 H19A 111.5 . . ?
C18 C19 H19A 111.5 . . ?
C20 C19 H19B 111.5 . . ?
C18 C19 H19B 111.5 . . ?
H19A C19 H19B 109.3 . . ?
C21 C22 C23 102.63(16) . . ?
C21 C22 H22A 111.2 . . ?
C23 C22 H22A 111.2 . . ?
C21 C22 H22B 111.2 . . ?
C23 C22 H22B 111.2 . . ?
H22A C22 H22B 109.2 . . ?
C24 C23 C22 102.34(16) . . ?
C24 C23 H23A 111.3 . . ?
C22 C23 H23A 111.3 . . ?
C24 C23 H23B 111.3 . . ?
C22 C23 H23B 111.3 . . ?
H23A C23 H23B 109.2 . . ?
O2 C24 C23 103.70(14) . . ?
O2 C24 H24A 111.0 . . ?
C23 C24 H24A 111.0 . . ?
O2 C24 H24B 111.0 . . ?
C23 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?

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
C4 N1 C1 C2 0.61(16) . . . . ?
Li1 N1 C1 C2 -165.97(14) . . . . ?
C4 N1 C1 C14 -178.43(12) . . . . ?
Li1 N1 C1 C14 15.0(2) . . . . ?
N1 C1 C2 C3 -0.27(17) . . . . ?
C14 C1 C2 C3 178.70(13) . . . . ?
C4 C3 C2 C1 -0.17(17) . . . . ?
N1 Li1 O2 C24 -8.7(2) . . . . ?
O1 Li1 O2 C24 177.78(13) . . . . ?
C7 Li1 O2 C24 69.65(15) . . . . ?
N1 Li1 O2 C21 140.92(17) . . . . ?
O1 Li1 O2 C21 -32.6(2) . . . . ?
C7 Li1 O2 C21 -140.70(15) . . . . ?
C1 N1 C4 C3 -0.72(16) . . . . ?
Li1 N1 C4 C3 166.08(15) . . . . ?
C1 N1 C4 C5 -179.66(12) . . . . ?
Li1 N1 C4 C5 -12.9(2) . . . . ?
C2 C3 C4 N1 0.56(17) . . . . ?
C2 C3 C4 C5 179.48(13) . . . . ?
N1 C4 C5 C7 -6.01(19) . . . . ?
C3 C4 C5 C7 175.20(14) . . . . ?
N1 C4 C5 C8 -124.81(14) . . . . ?
C3 C4 C5 C8 56.40(18) . . . . ?
N1 C4 C5 C6 112.79(15) . . . . ?
C3 C4 C5 C6 -66.00(18) . . . . ?
Li1 C7 C5 C4 14.21(14) . . . . ?
Li1 C7 C5 C8 134.33(11) . . . . ?
Li1 C7 C5 C6 -104.60(13) . . . . ?
C4 C5 C8 C13 -128.73(14) . . . . ?
C7 C5 C8 C13 109.75(15) . . . . ?
C6 C5 C8 C13 -8.8(2) . . . . ?
C4 C5 C8 C9 53.52(17) . . . . ?
C7 C5 C8 C9 -67.99(16) . . . . ?
C6 C5 C8 C9 173.50(13) . . . . ?
C13 C8 C9 C10 -0.6(2) . . . . ?
C5 C8 C9 C10 177.25(13) . . . . ?
C8 C9 C10 C11 1.2(2) . . . . ?
C8 C9 C10 C14 -175.57(12) . . . 3_766 ?
C9 C10 C11 C12 -0.9(2) . . . . ?
C14 C10 C11 C12 175.97(14) 3_766 . . . ?
C10 C11 C12 C13 0.0(2) . . . . ?
C9 C8 C13 C12 -0.3(2) . . . . ?
C5 C8 C13 C12 -178.11(14) . . . . ?
C11 C12 C13 C8 0.6(2) . . . . ?
N1 C1 C14 C15 -153.71(13) . . . . ?
C2 C1 C14 C15 27.4(2) . . . . ?
N1 C1 C14 C16 -35.32(18) . . . . ?
C2 C1 C14 C16 145.81(15) . . . . ?
N1 C1 C14 C10 87.66(16) . . . 3_766 ?
C2 C1 C14 C10 -91.21(17) . . . 3_766 ?
C20 O1 C17 C18 5.2(2) . . . . ?
Li1 O1 C17 C18 176.82(16) . . . . ?
C19 C18 C17 O1 -27.3(2) . . . . ?
C24 O2 C21 C22 -1.3(2) . . . . ?
Li1 O2 C21 C22 -152.51(18) . . . . ?
C17 O1 C20 C19 19.2(2) . . . . ?
Li1 O1 C20 C19 -152.61(16) . . . . ?
O1 C20 C19 C18 -35.4(2) . . . . ?
C17 C18 C19 C20 37.8(2) . . . . ?
O2 C21 C22 C23 24.1(2) . . . . ?
C21 C22 C23 C24 -36.9(2) . . . . ?
C21 O2 C24 C23 -22.25(19) . . . . ?
Li1 O2 C24 C23 133.03(17) . . . . ?
C22 C23 C24 O2 36.4(2) . . . . ?

_refine_diff_density_max         0.474
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.046

_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_maf345_170k
_database_code_depnum_ccdc_archive 'CCDC 1499379'
_audit_update_record             
;
2016-08-16 deposited with the CCDC.
2016-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H60 N2 Na2 O3'
_chemical_formula_sum            'C44 H60 N2 Na2 O3'
_chemical_formula_weight         710.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.30734(17)
_cell_length_b                   27.6447(4)
_cell_length_c                   14.8943(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 105.5875(17)
_cell_angle_gamma                90.0
_cell_volume                     4087.94(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9525
_cell_measurement_theta_min      6.2670
_cell_measurement_theta_max      73.0720

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.737
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28493
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.471
_diffrn_reflns_theta_max         73.049
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8022
_reflns_number_gt                6689
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXLE (Hubschle, Sheldrick and Dittrich)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_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)+(0.0750P)²+1.3403P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         8022
_refine_ls_number_parameters     492
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1448
_refine_ls_wR_factor_gt          0.1360
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.061
_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
Na1 Na 0.18374(6) 0.13586(2) 0.63127(4) 0.04031(17) Uani 1 1 d . . . . .
Na2 Na 0.32435(7) 0.11197(3) 0.88977(5) 0.04672(19) Uani 1 1 d . . . . .
O1 O 0.08957(14) 0.13636(5) 0.47660(9) 0.0492(3) Uani 1 1 d . . . . .
O2 O 0.53139(14) 0.09001(5) 0.99372(10) 0.0549(4) Uani 1 1 d . . . . .
N1 N 0.17090(14) 0.05206(5) 0.69152(10) 0.0391(3) Uani 1 1 d . . . . .
N2 N 0.28839(13) 0.20582(5) 0.72914(10) 0.0383(3) Uani 1 1 d . . . . .
C1 C 0.10607(17) 0.04862(6) 0.76031(12) 0.0374(4) Uani 1 1 d . . . . .
C2 C 0.1871(2) 0.02645(6) 0.83838(13) 0.0457(4) Uani 1 1 d . . . . .
H2 H 0.1656 0.0204 0.8955 0.055 Uiso 1 1 calc R U . . .
C3 C 0.30849(19) 0.01452(6) 0.81641(13) 0.0452(4) Uani 1 1 d . . . . .
H3 H 0.3851 -0.0010 0.8558 0.054 Uiso 1 1 calc R U . . .
C4 C 0.29291(16) 0.02990(5) 0.72624(12) 0.0363(3) Uani 1 1 d . . . . .
C5 C 0.38238(16) 0.01987(6) 0.66176(13) 0.0389(4) Uani 1 1 d . . . . .
C6 C 0.51491(18) -0.00378(7) 0.71520(15) 0.0483(4) Uani 1 1 d . . . . .
H6A H 0.5701 -0.0104 0.6723 0.072 Uiso 1 1 calc R U . . .
H6B H 0.4958 -0.0342 0.7430 0.072 Uiso 1 1 calc R U . . .
H6C H 0.5637 0.0181 0.7646 0.072 Uiso 1 1 calc R U . . .
C7 C 0.3077(2) -0.01608(7) 0.58677(15) 0.0535(5) Uani 1 1 d . . . . .
H7A H 0.2239 -0.0013 0.5497 0.080 Uiso 1 1 calc R U . . .
H7B H 0.2866 -0.0455 0.6168 0.080 Uiso 1 1 calc R U . . .
H7C H 0.3648 -0.0243 0.5460 0.080 Uiso 1 1 calc R U . . .
C8 C 0.41460(15) 0.06731(6) 0.61917(12) 0.0367(3) Uani 1 1 d . . . . .
C9 C 0.45633(15) 0.10659(6) 0.67772(11) 0.0348(3) Uani 1 1 d . . . . .
H9 H 0.4674 0.1023 0.7426 0.042 Uiso 1 1 calc R U . . .
C10 C 0.48271(16) 0.15183(6) 0.64644(12) 0.0380(4) Uani 1 1 d . . . . .
C11 C 0.46909(19) 0.15711(7) 0.55167(14) 0.0502(5) Uani 1 1 d . . . . .
H11 H 0.4857 0.1876 0.5276 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4317(2) 0.11833(8) 0.49237(14) 0.0572(5) Uani 1 1 d . . . . .
H12 H 0.4250 0.1223 0.4279 0.069 Uiso 1 1 calc R U . . .
C13 C 0.40352(19) 0.07353(7) 0.52487(13) 0.0486(4) Uani 1 1 d . . . . .
H13 H 0.3768 0.0473 0.4828 0.058 Uiso 1 1 calc R U . . .
C14 C 0.52435(17) 0.19243(6) 0.71838(14) 0.0428(4) Uani 1 1 d . . . . .
C15 C 0.66348(18) 0.17999(8) 0.78369(17) 0.0562(5) Uani 1 1 d . . . . .
H15A H 0.7286 0.1760 0.7469 0.084 Uiso 1 1 calc R U . . .
H15B H 0.6573 0.1498 0.8169 0.084 Uiso 1 1 calc R U . . .
H15C H 0.6930 0.2062 0.8288 0.084 Uiso 1 1 calc R U . . .
C16 C 0.5362(3) 0.24123(7) 0.67193(19) 0.0660(6) Uani 1 1 d . . . . .
H16A H 0.6053 0.2390 0.6380 0.099 Uiso 1 1 calc R U . . .
H16B H 0.5614 0.2664 0.7198 0.099 Uiso 1 1 calc R U . . .
H16C H 0.4495 0.2495 0.6284 0.099 Uiso 1 1 calc R U . . .
C17 C 0.42087(16) 0.19799(5) 0.77407(12) 0.0360(3) Uani 1 1 d . . . . .
C18 C 0.44357(17) 0.20266(6) 0.86928(13) 0.0406(4) Uani 1 1 d . . . . .
H18 H 0.5266 0.1981 0.9153 0.049 Uiso 1 1 calc R U . . .
C19 C 0.31808(17) 0.21557(6) 0.88457(12) 0.0397(4) Uani 1 1 d . . . . .
H19 H 0.2999 0.2216 0.9428 0.048 Uiso 1 1 calc R U . . .
C20 C 0.22758(16) 0.21760(5) 0.79732(12) 0.0341(3) Uani 1 1 d . . . . .
C21 C 0.08249(17) 0.23510(6) 0.76991(13) 0.0405(4) Uani 1 1 d . . . . .
C22 C 0.0779(2) 0.28303(7) 0.71664(19) 0.0650(6) Uani 1 1 d . . . . .
H22A H 0.1063 0.2774 0.6598 0.098 Uiso 1 1 calc R U . . .
H22B H 0.1386 0.3065 0.7562 0.098 Uiso 1 1 calc R U . . .
H22C H -0.0143 0.2958 0.7000 0.098 Uiso 1 1 calc R U . . .
C23 C 0.0310(2) 0.24458(8) 0.85578(16) 0.0546(5) Uani 1 1 d . . . . .
H23A H -0.0618 0.2566 0.8358 0.082 Uiso 1 1 calc R U . . .
H23B H 0.0884 0.2688 0.8956 0.082 Uiso 1 1 calc R U . . .
H23C H 0.0335 0.2144 0.8908 0.082 Uiso 1 1 calc R U . . .
C24 C -0.00649(15) 0.19648(6) 0.71033(12) 0.0364(3) Uani 1 1 d . . . . .
C25 C 0.00298(15) 0.14953(6) 0.74421(11) 0.0333(3) Uani 1 1 d . . . . .
H25 H 0.0619 0.1434 0.8041 0.040 Uiso 1 1 calc R U . . .
C26 C -0.06912(15) 0.11097(6) 0.69519(12) 0.0378(4) Uani 1 1 d . . . . .
C27 C -0.15887(18) 0.12114(8) 0.60915(13) 0.0506(5) Uani 1 1 d . . . . .
H27 H -0.2117 0.0959 0.5741 0.061 Uiso 1 1 calc R U . . .
C28 C -0.1713(2) 0.16768(9) 0.57462(14) 0.0573(5) Uani 1 1 d . . . . .
H28 H -0.2329 0.1741 0.5159 0.069 Uiso 1 1 calc R U . . .
C29 C -0.09588(19) 0.20500(8) 0.62374(13) 0.0489(4) Uani 1 1 d . . . . .
H29 H -0.1051 0.2367 0.5983 0.059 Uiso 1 1 calc R U . . .
C30 C -0.04306(17) 0.06078(6) 0.73868(13) 0.0417(4) Uani 1 1 d . . . . .
C31 C -0.0916(2) 0.05999(7) 0.82778(15) 0.0521(5) Uani 1 1 d . . . . .
H31A H -0.1875 0.0684 0.8122 0.078 Uiso 1 1 calc R U . . .
H31B H -0.0399 0.0835 0.8725 0.078 Uiso 1 1 calc R U . . .
H31C H -0.0785 0.0276 0.8553 0.078 Uiso 1 1 calc R U . . .
C32 C -0.1205(2) 0.02150(8) 0.67226(17) 0.0594(6) Uani 1 1 d . . . . .
H32A H -0.0917 0.0216 0.6147 0.089 Uiso 1 1 calc R U . . .
H32B H -0.2173 0.0281 0.6576 0.089 Uiso 1 1 calc R U . . .
H32C H -0.1017 -0.0102 0.7023 0.089 Uiso 1 1 calc R U . . .
C33 C 0.0306(3) 0.09412(8) 0.42827(16) 0.0698(6) Uani 1 1 d D . . . .
H33A H 0.0020 0.0712 0.4703 0.084 Uiso 1 1 calc R U . A 1
H33B H 0.0932 0.0776 0.3983 0.084 Uiso 1 1 calc R U . A 1
C34 C -0.0918(5) 0.11551(19) 0.3551(3) 0.0686(12) Uani 0.574(6) 1 d D . P B 1
H34A H -0.1155 0.0951 0.2984 0.082 Uiso 0.574(6) 1 calc R U P B 1
H34B H -0.1709 0.1175 0.3807 0.082 Uiso 0.574(6) 1 calc R U P B 1
C35 C -0.0517(3) 0.16251(10) 0.33398(19) 0.0844(8) Uani 1 1 d D . . . .
H35A H -0.1275 0.1856 0.3252 0.101 Uiso 1 1 calc R U . B 1
H35B H -0.0214 0.1618 0.2763 0.101 Uiso 1 1 calc R U . B 1
C36 C 0.0603(3) 0.17684(8) 0.41465(16) 0.0705(7) Uani 1 1 d . . . . .
H36A H 0.1406 0.1856 0.3937 0.085 Uiso 1 1 calc R U . . .
H36B H 0.0339 0.2051 0.4465 0.085 Uiso 1 1 calc R U . . .
C37 C 0.5815(2) 0.12049(9) 1.07343(15) 0.0642(6) Uani 1 1 d D . . . .
H37A H 0.5862 0.1025 1.1317 0.077 Uiso 1 1 calc R U . C 1
H37B H 0.5228 0.1491 1.0706 0.077 Uiso 1 1 calc R U . C 1
C38 C 0.7230(3) 0.13589(13) 1.0690(2) 0.0619(9) Uani 0.721(5) 1 d D . P D 1
H38A H 0.7193 0.1643 1.0279 0.074 Uiso 0.721(5) 1 calc R U P D 1
H38B H 0.7820 0.1433 1.1317 0.074 Uiso 0.721(5) 1 calc R U P D 1
C39 C 0.7693(3) 0.09114(10) 1.02853(19) 0.0731(7) Uani 1 1 d D . . . .
H39A H 0.8288 0.0999 0.9888 0.088 Uiso 1 1 calc R U . D 1
H39B H 0.8192 0.0694 1.0788 0.088 Uiso 1 1 calc R U . D 1
C40 C 0.6428(2) 0.06693(8) 0.97143(14) 0.0545(5) Uani 1 1 d . . . . .
H40A H 0.6357 0.0704 0.9041 0.065 Uiso 1 1 calc R U . . .
H40B H 0.6443 0.0320 0.9866 0.065 Uiso 1 1 calc R U . . .
O3 O 0.2177(18) 0.1141(4) 1.0194(11) 0.0559(18) Uani 0.513(3) 1 d D U P E 1
C41 C 0.2093(7) 0.0703(4) 1.0697(5) 0.0638(16) Uani 0.513(3) 1 d D U P E 1
H41A H 0.2939 0.0516 1.0794 0.077 Uiso 0.513(3) 1 calc R U P E 1
H41B H 0.1341 0.0500 1.0335 0.077 Uiso 0.513(3) 1 calc R U P E 1
C42 C 0.1864(6) 0.08306(16) 1.1614(3) 0.0605(9) Uani 0.513(3) 1 d D U P E 1
H42A H 0.2395 0.0619 1.2115 0.073 Uiso 0.513(3) 1 calc R U P E 1
H42B H 0.0899 0.0804 1.1593 0.073 Uiso 0.513(3) 1 calc R U P E 1
C43 C 0.2345(6) 0.13554(18) 1.1760(4) 0.0661(10) Uani 0.513(3) 1 d D U P E 1
H43A H 0.1858 0.1536 1.2142 0.079 Uiso 0.513(3) 1 calc R U P E 1
H43B H 0.3326 0.1374 1.2058 0.079 Uiso 0.513(3) 1 calc R U P E 1
C44 C 0.1999(9) 0.1542(4) 1.0770(5) 0.0578(16) Uani 0.513(3) 1 d D U P E 1
H44A H 0.1056 0.1659 1.0578 0.069 Uiso 0.513(3) 1 calc R U P E 1
H44B H 0.2602 0.1813 1.0716 0.069 Uiso 0.513(3) 1 calc R U P E 1
O3A O 0.2432(19) 0.1145(5) 1.0239(12) 0.0559(18) Uani 0.487(3) 1 d D U P E 2
C42A C 0.2637(6) 0.09551(18) 1.1776(3) 0.0605(9) Uani 0.487(3) 1 d D U P E 2
H42C H 0.3523 0.1096 1.2098 0.073 Uiso 0.487(3) 1 calc R U P E 2
H42D H 0.2385 0.0712 1.2187 0.073 Uiso 0.487(3) 1 calc R U P E 2
C43A C 0.1546(6) 0.1352(2) 1.1487(4) 0.0661(10) Uani 0.487(3) 1 d D U P E 2
H43C H 0.0645 0.1222 1.1471 0.079 Uiso 0.487(3) 1 calc R U P E 2
H43D H 0.1747 0.1628 1.1925 0.079 Uiso 0.487(3) 1 calc R U P E 2
C41A C 0.2655(7) 0.0741(4) 1.0869(5) 0.0638(16) Uani 0.487(3) 1 d D U P E 2
H41C H 0.3535 0.0586 1.0907 0.077 Uiso 0.487(3) 1 calc R U P E 2
H41D H 0.1933 0.0497 1.0667 0.077 Uiso 0.487(3) 1 calc R U P E 2
C44A C 0.1607(10) 0.1503(4) 1.0528(5) 0.0578(16) Uani 0.487(3) 1 d D U P E 2
H44C H 0.0693 0.1510 1.0092 0.069 Uiso 0.487(3) 1 calc R U P E 2
H44D H 0.2014 0.1828 1.0545 0.069 Uiso 0.487(3) 1 calc R U P E 2
C34A C -0.0452(8) 0.1072(2) 0.3311(4) 0.0686(12) Uani 0.426(6) 1 d D . P B 2
H34C H -0.1366 0.0929 0.3145 0.082 Uiso 0.426(6) 1 calc R U P B 2
H34D H 0.0032 0.0962 0.2857 0.082 Uiso 0.426(6) 1 calc R U P B 2
C38A C 0.7275(7) 0.1119(4) 1.1048(6) 0.0619(9) Uani 0.279(5) 1 d D . P D 2
H38C H 0.7756 0.1427 1.1243 0.074 Uiso 0.279(5) 1 calc R U P D 2
H38D H 0.7487 0.0895 1.1586 0.074 Uiso 0.279(5) 1 calc R U P D 2


_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
Na1 O1 2.2467(14) . ?
Na1 N2 2.4867(16) . ?
Na1 N1 2.5006(16) . ?
Na1 C9 2.8254(17) . ?
Na1 C25 2.8509(16) . ?
Na1 C24 3.0464(16) . ?
Na1 C10 3.0607(17) . ?
Na1 C26 3.0832(17) . ?
Na1 C8 3.0850(17) . ?
Na1 Na2 3.7896(10) . ?
Na2 O2 2.3547(15) . ?
Na2 O3A 2.365(16) . ?
Na2 O3 2.466(15) . ?
Na2 C2 2.756(2) . ?
Na2 C18 2.8443(18) . ?
Na2 C19 2.8653(18) . ?
Na2 C3 2.8954(19) . ?
Na2 C1 3.0848(18) . ?
O1 C33 1.420(3) . ?
O1 C36 1.430(2) . ?
O2 C40 1.429(2) . ?
O2 C37 1.434(2) . ?
N1 C1 1.369(2) . ?
N1 C4 1.369(2) . ?
N2 C17 1.367(2) . ?
N2 C20 1.368(2) . ?
C1 C2 1.379(3) . ?
C1 C30 1.521(2) . ?
C2 C3 1.415(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.525(2) . ?
C5 C6 1.531(2) . ?
C5 C8 1.532(2) . ?
C5 C7 1.538(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.387(2) . ?
C8 C13 1.389(2) . ?
C9 C10 1.387(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(3) . ?
C10 C14 1.531(2) . ?
C11 C12 1.376(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C17 1.525(2) . ?
C14 C16 1.536(3) . ?
C14 C15 1.540(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.380(2) . ?
C18 C19 1.418(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.520(2) . ?
C21 C24 1.527(2) . ?
C21 C23 1.533(3) . ?
C21 C22 1.539(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.387(2) . ?
C24 C29 1.389(2) . ?
C25 C26 1.389(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(3) . ?
C26 C30 1.524(3) . ?
C27 C28 1.379(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.539(2) . ?
C30 C32 1.539(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34A 1.493(6) . ?
C33 C34 1.546(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.424(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.479(3) . ?
C35 C34A 1.533(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38A 1.470(7) . ?
C37 C38 1.537(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.509(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C38A 1.438(7) . ?
C39 C40 1.508(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
O3 C41 1.439(8) . ?
O3 C44 1.444(9) . ?
C41 C42 1.489(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.530(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.511(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O3A C41A 1.438(8) . ?
O3A C44A 1.443(9) . ?
C42A C41A 1.481(7) . ?
C42A C43A 1.547(6) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C43A C44A 1.506(7) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Na1 N2 126.59(6) . . ?
O1 Na1 N1 108.88(5) . . ?
N2 Na1 N1 124.51(5) . . ?
O1 Na1 C9 112.33(5) . . ?
N2 Na1 C9 80.39(5) . . ?
N1 Na1 C9 77.99(5) . . ?
O1 Na1 C25 115.69(5) . . ?
N2 Na1 C25 78.48(5) . . ?
N1 Na1 C25 78.76(5) . . ?
C9 Na1 C25 131.15(5) . . ?
O1 Na1 C24 104.32(5) . . ?
N2 Na1 C24 64.43(5) . . ?
N1 Na1 C24 105.62(5) . . ?
C9 Na1 C24 139.81(5) . . ?
C25 Na1 C24 26.94(5) . . ?
O1 Na1 C10 102.93(5) . . ?
N2 Na1 C10 64.85(5) . . ?
N1 Na1 C10 104.86(5) . . ?
C9 Na1 C10 26.87(5) . . ?
C25 Na1 C10 137.90(5) . . ?
C24 Na1 C10 129.20(5) . . ?
O1 Na1 C26 98.62(5) . . ?
N2 Na1 C26 105.19(5) . . ?
N1 Na1 C26 63.37(5) . . ?
C9 Na1 C26 136.72(5) . . ?
C25 Na1 C26 26.71(4) . . ?
C24 Na1 C26 47.01(5) . . ?
C10 Na1 C26 158.01(5) . . ?
O1 Na1 C8 94.09(5) . . ?
N2 Na1 C8 106.99(5) . . ?
N1 Na1 C8 64.40(5) . . ?
C9 Na1 C8 26.68(4) . . ?
C25 Na1 C8 138.81(5) . . ?
C24 Na1 C8 161.30(5) . . ?
C10 Na1 C8 46.83(4) . . ?
C26 Na1 C8 127.61(5) . . ?
O1 Na1 Na2 169.97(4) . . ?
N2 Na1 Na2 63.43(4) . . ?
N1 Na1 Na2 61.10(4) . . ?
C9 Na1 Na2 67.52(4) . . ?
C25 Na1 Na2 63.63(4) . . ?
C24 Na1 Na2 79.24(4) . . ?
C10 Na1 Na2 81.23(4) . . ?
C26 Na1 Na2 76.80(4) . . ?
C8 Na1 Na2 82.06(4) . . ?
O2 Na2 O3A 85.2(4) . . ?
O2 Na2 O3 90.4(4) . . ?
O2 Na2 C2 105.57(6) . . ?
O3A Na2 C2 89.3(4) . . ?
O3 Na2 C2 86.2(4) . . ?
O2 Na2 C18 87.51(6) . . ?
O3A Na2 C18 109.0(4) . . ?
O3 Na2 C18 111.0(3) . . ?
C2 Na2 C18 158.55(6) . . ?
O2 Na2 C19 106.58(6) . . ?
O3A Na2 C19 89.0(3) . . ?
O3 Na2 C19 89.2(3) . . ?
C2 Na2 C19 147.54(6) . . ?
C18 Na2 C19 28.75(5) . . ?
O2 Na2 C3 87.56(5) . . ?
O3A Na2 C3 110.5(4) . . ?
O3 Na2 C3 109.0(3) . . ?
C2 Na2 C3 28.87(5) . . ?
C18 Na2 C3 139.63(6) . . ?
C19 Na2 C3 157.12(6) . . ?
O2 Na2 C1 130.13(5) . . ?
O3A Na2 C1 100.4(5) . . ?
O3 Na2 C1 95.7(4) . . ?
C2 Na2 C1 26.56(5) . . ?
C18 Na2 C1 134.18(5) . . ?
C19 Na2 C1 122.91(5) . . ?
C3 Na2 C1 43.79(5) . . ?
O2 Na2 Na1 138.13(4) . . ?
O3A Na2 Na1 136.7(4) . . ?
O3 Na2 Na1 131.5(4) . . ?
C2 Na2 Na1 80.78(4) . . ?
C18 Na2 Na1 78.21(4) . . ?
C19 Na2 Na1 78.38(4) . . ?
C3 Na2 Na1 79.13(4) . . ?
C1 Na2 Na1 56.52(3) . . ?
C33 O1 C36 109.21(16) . . ?
C33 O1 Na1 121.53(12) . . ?
C36 O1 Na1 128.64(12) . . ?
C40 O2 C37 108.74(15) . . ?
C40 O2 Na2 127.26(12) . . ?
C37 O2 Na2 117.01(12) . . ?
C1 N1 C4 105.65(14) . . ?
C1 N1 Na1 114.62(10) . . ?
C4 N1 Na1 114.72(10) . . ?
C17 N2 C20 105.72(14) . . ?
C17 N2 Na1 112.51(10) . . ?
C20 N2 Na1 114.02(10) . . ?
N1 C1 C2 110.82(15) . . ?
N1 C1 C30 119.67(15) . . ?
C2 C1 C30 128.67(16) . . ?
N1 C1 Na2 90.44(10) . . ?
C2 C1 Na2 63.31(10) . . ?
C30 C1 Na2 122.19(10) . . ?
C1 C2 C3 106.33(16) . . ?
C1 C2 Na2 90.13(11) . . ?
C3 C2 Na2 81.04(11) . . ?
C1 C2 H2 126.8 . . ?
C3 C2 H2 126.8 . . ?
Na2 C2 H2 97.4 . . ?
C4 C3 C2 105.96(16) . . ?
C4 C3 Na2 93.48(11) . . ?
C2 C3 Na2 70.09(10) . . ?
C4 C3 H3 127.0 . . ?
C2 C3 H3 127.0 . . ?
Na2 C3 H3 103.4 . . ?
N1 C4 C3 111.18(15) . . ?
N1 C4 C5 119.54(15) . . ?
C3 C4 C5 128.80(16) . . ?
C4 C5 C6 110.87(15) . . ?
C4 C5 C8 109.90(13) . . ?
C6 C5 C8 108.58(14) . . ?
C4 C5 C7 107.77(13) . . ?
C6 C5 C7 107.72(15) . . ?
C8 C5 C7 111.99(16) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 117.79(16) . . ?
C9 C8 C5 118.37(15) . . ?
C13 C8 C5 123.84(16) . . ?
C9 C8 Na1 66.17(9) . . ?
C13 C8 Na1 97.35(11) . . ?
C5 C8 Na1 104.20(9) . . ?
C10 C9 C8 123.41(16) . . ?
C10 C9 Na1 86.06(10) . . ?
C8 C9 Na1 87.15(10) . . ?
C10 C9 H9 118.3 . . ?
C8 C9 H9 118.3 . . ?
Na1 C9 H9 97.2 . . ?
C9 C10 C11 117.45(17) . . ?
C9 C10 C14 117.99(15) . . ?
C11 C10 C14 124.56(16) . . ?
C9 C10 Na1 67.07(9) . . ?
C11 C10 Na1 96.63(11) . . ?
C14 C10 Na1 104.16(9) . . ?
C12 C11 C10 120.33(18) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 121.31(18) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C8 119.66(18) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 H13 120.2 . . ?
C17 C14 C10 110.43(13) . . ?
C17 C14 C16 107.97(14) . . ?
C10 C14 C16 111.71(17) . . ?
C17 C14 C15 110.34(16) . . ?
C10 C14 C15 108.47(14) . . ?
C16 C14 C15 107.89(16) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 111.07(14) . . ?
N2 C17 C14 120.16(16) . . ?
C18 C17 C14 128.19(15) . . ?
C17 C18 C19 106.17(15) . . ?
C17 C18 Na2 93.95(10) . . ?
C19 C18 Na2 76.44(10) . . ?
C17 C18 H18 126.9 . . ?
C19 C18 H18 126.9 . . ?
Na2 C18 H18 97.9 . . ?
C20 C19 C18 105.88(15) . . ?
C20 C19 Na2 94.04(10) . . ?
C18 C19 Na2 74.80(10) . . ?
C20 C19 H19 127.1 . . ?
C18 C19 H19 127.1 . . ?
Na2 C19 H19 99.1 . . ?
N2 C20 C19 111.10(14) . . ?
N2 C20 C21 119.36(15) . . ?
C19 C20 C21 129.22(15) . . ?
C20 C21 C24 109.12(13) . . ?
C20 C21 C23 111.49(15) . . ?
C24 C21 C23 108.41(14) . . ?
C20 C21 C22 107.75(14) . . ?
C24 C21 C22 111.84(17) . . ?
C23 C21 C22 108.25(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 117.45(17) . . ?
C25 C24 C21 118.07(14) . . ?
C29 C24 C21 124.48(16) . . ?
C25 C24 Na1 68.65(9) . . ?
C29 C24 Na1 93.99(11) . . ?
C21 C24 Na1 105.12(9) . . ?
C24 C25 C26 123.48(15) . . ?
C24 C25 Na1 84.41(9) . . ?
C26 C25 Na1 86.01(9) . . ?
C24 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
Na1 C25 H25 100.2 . . ?
C25 C26 C27 117.25(17) . . ?
C25 C26 C30 117.83(15) . . ?
C27 C26 C30 124.92(16) . . ?
C25 C26 Na1 67.28(8) . . ?
C27 C26 Na1 94.50(11) . . ?
C30 C26 Na1 105.51(9) . . ?
C28 C27 C26 120.25(18) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 121.20(17) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C24 120.33(18) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
C1 C30 C26 110.11(13) . . ?
C1 C30 C31 111.02(16) . . ?
C26 C30 C31 108.56(14) . . ?
C1 C30 C32 107.45(14) . . ?
C26 C30 C32 111.55(17) . . ?
C31 C30 C32 108.15(15) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C33 C34A 109.5(3) . . ?
O1 C33 C34 101.5(2) . . ?
O1 C33 H33A 111.5 . . ?
C34 C33 H33A 111.5 . . ?
O1 C33 H33B 111.5 . . ?
C34 C33 H33B 111.5 . . ?
H33A C33 H33B 109.3 . . ?
C35 C34 C33 105.9(3) . . ?
C35 C34 H34A 110.5 . . ?
C33 C34 H34A 110.5 . . ?
C35 C34 H34B 110.5 . . ?
C33 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?
C34 C35 C36 105.9(3) . . ?
C36 C35 C34A 105.0(3) . . ?
C34 C35 H35A 110.6 . . ?
C36 C35 H35A 110.6 . . ?
C34 C35 H35B 110.6 . . ?
C36 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
O1 C36 C35 107.3(2) . . ?
O1 C36 H36A 110.2 . . ?
C35 C36 H36A 110.2 . . ?
O1 C36 H36B 110.2 . . ?
C35 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
O2 C37 C38A 106.2(3) . . ?
O2 C37 C38 105.20(19) . . ?
O2 C37 H37A 110.7 . . ?
C38 C37 H37A 110.7 . . ?
O2 C37 H37B 110.7 . . ?
C38 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
C39 C38 C37 101.3(2) . . ?
C39 C38 H38A 111.5 . . ?
C37 C38 H38A 111.5 . . ?
C39 C38 H38B 111.5 . . ?
C37 C38 H38B 111.5 . . ?
H38A C38 H38B 109.3 . . ?
C38A C39 C40 103.0(4) . . ?
C40 C39 C38 105.7(2) . . ?
C40 C39 H39A 110.6 . . ?
C38 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
C38 C39 H39B 110.6 . . ?
H39A C39 H39B 108.7 . . ?
O2 C40 C39 107.33(16) . . ?
O2 C40 H40A 110.2 . . ?
C39 C40 H40A 110.2 . . ?
O2 C40 H40B 110.2 . . ?
C39 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C41 O3 C44 107.6(11) . . ?
C41 O3 Na2 119.3(7) . . ?
C44 O3 Na2 129.7(9) . . ?
O3 C41 C42 108.9(9) . . ?
O3 C41 H41A 109.9 . . ?
C42 C41 H41A 109.9 . . ?
O3 C41 H41B 109.9 . . ?
C42 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C41 C42 C43 103.3(5) . . ?
C41 C42 H42A 111.1 . . ?
C43 C42 H42A 111.1 . . ?
C41 C42 H42B 111.1 . . ?
C43 C42 H42B 111.1 . . ?
H42A C42 H42B 109.1 . . ?
C44 C43 C42 101.7(5) . . ?
C44 C43 H43A 111.4 . . ?
C42 C43 H43A 111.4 . . ?
C44 C43 H43B 111.4 . . ?
C42 C43 H43B 111.4 . . ?
H43A C43 H43B 109.3 . . ?
O3 C44 C43 106.4(10) . . ?
O3 C44 H44A 110.5 . . ?
C43 C44 H44A 110.5 . . ?
O3 C44 H44B 110.5 . . ?
C43 C44 H44B 110.5 . . ?
H44A C44 H44B 108.6 . . ?
C41A O3A C44A 110.0(12) . . ?
C41A O3A Na2 119.8(8) . . ?
C44A O3A Na2 130.0(9) . . ?
C41A C42A C43A 102.5(5) . . ?
C41A C42A H42C 111.3 . . ?
C43A C42A H42C 111.3 . . ?
C41A C42A H42D 111.3 . . ?
C43A C42A H42D 111.3 . . ?
H42C C42A H42D 109.2 . . ?
C44A C43A C42A 104.4(6) . . ?
C44A C43A H43C 110.9 . . ?
C42A C43A H43C 110.9 . . ?
C44A C43A H43D 110.9 . . ?
C42A C43A H43D 110.9 . . ?
H43C C43A H43D 108.9 . . ?
O3A C41A C42A 104.2(9) . . ?
O3A C41A H41C 110.9 . . ?
C42A C41A H41C 110.9 . . ?
O3A C41A H41D 110.9 . . ?
C42A C41A H41D 110.9 . . ?
H41C C41A H41D 108.9 . . ?
O3A C44A C43A 105.7(10) . . ?
O3A C44A H44C 110.6 . . ?
C43A C44A H44C 110.6 . . ?
O3A C44A H44D 110.6 . . ?
C43A C44A H44D 110.6 . . ?
H44C C44A H44D 108.7 . . ?
C33 C34A C35 103.3(4) . . ?
C33 C34A H34C 111.1 . . ?
C35 C34A H34C 111.1 . . ?
C33 C34A H34D 111.1 . . ?
C35 C34A H34D 111.1 . . ?
H34C C34A H34D 109.1 . . ?
C39 C38A C37 108.2(5) . . ?
C39 C38A H38C 110.1 . . ?
C37 C38A H38C 110.1 . . ?
C39 C38A H38D 110.1 . . ?
C37 C38A H38D 110.1 . . ?
H38C C38A H38D 108.4 . . ?

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
C4 N1 C1 C2 2.30(18) . . . . ?
Na1 N1 C1 C2 -125.01(13) . . . . ?
C4 N1 C1 C30 -168.11(14) . . . . ?
Na1 N1 C1 C30 64.58(16) . . . . ?
C4 N1 C1 Na2 63.77(11) . . . . ?
Na1 N1 C1 Na2 -63.55(9) . . . . ?
N1 C1 C2 C3 -1.2(2) . . . . ?
C30 C1 C2 C3 168.12(16) . . . . ?
Na2 C1 C2 C3 -80.70(13) . . . . ?
N1 C1 C2 Na2 79.51(13) . . . . ?
C30 C1 C2 Na2 -111.18(16) . . . . ?
C1 C2 C3 C4 -0.4(2) . . . . ?
Na2 C2 C3 C4 -87.91(13) . . . . ?
C1 C2 C3 Na2 87.49(13) . . . . ?
C1 N1 C4 C3 -2.59(19) . . . . ?
Na1 N1 C4 C3 124.67(13) . . . . ?
C1 N1 C4 C5 170.09(13) . . . . ?
Na1 N1 C4 C5 -62.65(16) . . . . ?
C2 C3 C4 N1 1.9(2) . . . . ?
Na2 C3 C4 N1 -68.39(13) . . . . ?
C2 C3 C4 C5 -169.93(16) . . . . ?
Na2 C3 C4 C5 119.79(16) . . . . ?
N1 C4 C5 C6 178.51(14) . . . . ?
C3 C4 C5 C6 -10.3(2) . . . . ?
N1 C4 C5 C8 58.46(19) . . . . ?
C3 C4 C5 C8 -130.31(18) . . . . ?
N1 C4 C5 C7 -63.8(2) . . . . ?
C3 C4 C5 C7 107.4(2) . . . . ?
C4 C5 C8 C9 47.19(19) . . . . ?
C6 C5 C8 C9 -74.24(18) . . . . ?
C7 C5 C8 C9 166.94(15) . . . . ?
C4 C5 C8 C13 -132.28(17) . . . . ?
C6 C5 C8 C13 106.29(19) . . . . ?
C7 C5 C8 C13 -12.5(2) . . . . ?
C4 C5 C8 Na1 -23.11(15) . . . . ?
C6 C5 C8 Na1 -144.54(11) . . . . ?
C7 C5 C8 Na1 96.64(13) . . . . ?
C13 C8 C9 C10 2.3(2) . . . . ?
C5 C8 C9 C10 -177.18(14) . . . . ?
Na1 C8 C9 C10 -83.38(15) . . . . ?
C13 C8 C9 Na1 85.71(14) . . . . ?
C5 C8 C9 Na1 -93.79(13) . . . . ?
C8 C9 C10 C11 -1.5(2) . . . . ?
Na1 C9 C10 C11 -85.50(14) . . . . ?
C8 C9 C10 C14 178.33(14) . . . . ?
Na1 C9 C10 C14 94.36(13) . . . . ?
C8 C9 C10 Na1 83.97(15) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C14 C10 C11 C12 179.69(17) . . . . ?
Na1 C10 C11 C12 -68.03(19) . . . . ?
C10 C11 C12 C13 1.6(3) . . . . ?
C11 C12 C13 C8 -0.8(3) . . . . ?
C9 C8 C13 C12 -1.1(3) . . . . ?
C5 C8 C13 C12 178.34(17) . . . . ?
Na1 C8 C13 C12 65.75(19) . . . . ?
C9 C10 C14 C17 -54.2(2) . . . . ?
C11 C10 C14 C17 125.69(18) . . . . ?
Na1 C10 C14 C17 17.12(16) . . . . ?
C9 C10 C14 C16 -174.33(15) . . . . ?
C11 C10 C14 C16 5.5(2) . . . . ?
Na1 C10 C14 C16 -103.06(14) . . . . ?
C9 C10 C14 C15 66.88(19) . . . . ?
C11 C10 C14 C15 -113.3(2) . . . . ?
Na1 C10 C14 C15 138.16(12) . . . . ?
C20 N2 C17 C18 2.44(18) . . . . ?
Na1 N2 C17 C18 -122.61(12) . . . . ?
C20 N2 C17 C14 -169.59(14) . . . . ?
Na1 N2 C17 C14 65.36(16) . . . . ?
C10 C14 C17 N2 -55.6(2) . . . . ?
C16 C14 C17 N2 66.8(2) . . . . ?
C15 C14 C17 N2 -175.55(15) . . . . ?
C10 C14 C17 C18 133.83(17) . . . . ?
C16 C14 C17 C18 -103.8(2) . . . . ?
C15 C14 C17 C18 13.9(2) . . . . ?
N2 C17 C18 C19 -1.72(19) . . . . ?
C14 C17 C18 C19 169.51(15) . . . . ?
N2 C17 C18 Na2 75.30(13) . . . . ?
C14 C17 C18 Na2 -113.47(15) . . . . ?
C17 C18 C19 C20 0.30(18) . . . . ?
Na2 C18 C19 C20 -89.92(12) . . . . ?
C17 C18 C19 Na2 90.23(12) . . . . ?
C17 N2 C20 C19 -2.24(18) . . . . ?
Na1 N2 C20 C19 121.87(12) . . . . ?
C17 N2 C20 C21 171.97(14) . . . . ?
Na1 N2 C20 C21 -63.92(16) . . . . ?
C18 C19 C20 N2 1.22(18) . . . . ?
Na2 C19 C20 N2 -74.12(12) . . . . ?
C18 C19 C20 C21 -172.27(15) . . . . ?
Na2 C19 C20 C21 112.40(16) . . . . ?
N2 C20 C21 C24 58.12(19) . . . . ?
C19 C20 C21 C24 -128.86(18) . . . . ?
N2 C20 C21 C23 177.85(15) . . . . ?
C19 C20 C21 C23 -9.1(2) . . . . ?
N2 C20 C21 C22 -63.5(2) . . . . ?
C19 C20 C21 C22 109.5(2) . . . . ?
C20 C21 C24 C25 51.58(19) . . . . ?
C23 C21 C24 C25 -70.03(18) . . . . ?
C22 C21 C24 C25 170.69(15) . . . . ?
C20 C21 C24 C29 -127.81(17) . . . . ?
C23 C21 C24 C29 110.58(19) . . . . ?
C22 C21 C24 C29 -8.7(2) . . . . ?
C20 C21 C24 Na1 -21.96(15) . . . . ?
C23 C21 C24 Na1 -143.58(12) . . . . ?
C22 C21 C24 Na1 97.15(14) . . . . ?
C29 C24 C25 C26 1.7(2) . . . . ?
C21 C24 C25 C26 -177.70(14) . . . . ?
Na1 C24 C25 C26 -81.45(14) . . . . ?
C29 C24 C25 Na1 83.18(14) . . . . ?
C21 C24 C25 Na1 -96.25(13) . . . . ?
C24 C25 C26 C27 -2.5(2) . . . . ?
Na1 C25 C26 C27 -83.11(14) . . . . ?
C24 C25 C26 C30 176.74(14) . . . . ?
Na1 C25 C26 C30 96.13(13) . . . . ?
C24 C25 C26 Na1 80.61(14) . . . . ?
C25 C26 C27 C28 1.6(2) . . . . ?
C30 C26 C27 C28 -177.63(16) . . . . ?
Na1 C26 C27 C28 -65.17(18) . . . . ?
C26 C27 C28 C29 0.1(3) . . . . ?
C27 C28 C29 C24 -0.9(3) . . . . ?
C25 C24 C29 C28 0.0(3) . . . . ?
C21 C24 C29 C28 179.41(16) . . . . ?
Na1 C24 C29 C28 68.00(18) . . . . ?
N1 C1 C30 C26 -53.45(19) . . . . ?
C2 C1 C30 C26 138.06(18) . . . . ?
Na2 C1 C30 C26 58.20(17) . . . . ?
N1 C1 C30 C31 -173.70(14) . . . . ?
C2 C1 C30 C31 17.8(2) . . . . ?
Na2 C1 C30 C31 -62.05(17) . . . . ?
N1 C1 C30 C32 68.2(2) . . . . ?
C2 C1 C30 C32 -100.3(2) . . . . ?
Na2 C1 C30 C32 179.88(12) . . . . ?
C25 C26 C30 C1 -55.56(19) . . . . ?
C27 C26 C30 C1 123.62(17) . . . . ?
Na1 C26 C30 C1 16.58(15) . . . . ?
C25 C26 C30 C31 66.16(19) . . . . ?
C27 C26 C30 C31 -114.66(18) . . . . ?
Na1 C26 C30 C31 138.30(12) . . . . ?
C25 C26 C30 C32 -174.77(14) . . . . ?
C27 C26 C30 C32 4.4(2) . . . . ?
Na1 C26 C30 C32 -102.63(13) . . . . ?
C36 O1 C33 C34A -2.0(4) . . . . ?
Na1 O1 C33 C34A 169.7(4) . . . . ?
C36 O1 C33 C34 -28.8(3) . . . . ?
Na1 O1 C33 C34 142.9(2) . . . . ?
O1 C33 C34 C35 31.5(4) . . . . ?
C33 C34 C35 C36 -22.1(5) . . . . ?
C33 O1 C36 C35 16.5(3) . . . . ?
Na1 O1 C36 C35 -154.53(18) . . . . ?
C34 C35 C36 O1 4.7(4) . . . . ?
C34A C35 C36 O1 -23.8(4) . . . . ?
C40 O2 C37 C38A -5.1(5) . . . . ?
Na2 O2 C37 C38A -158.1(5) . . . . ?
C40 O2 C37 C38 28.7(3) . . . . ?
Na2 O2 C37 C38 -124.23(19) . . . . ?
O2 C37 C38 C39 -34.4(3) . . . . ?
C37 C38 C39 C40 27.5(3) . . . . ?
C37 O2 C40 C39 -10.9(2) . . . . ?
Na2 O2 C40 C39 138.54(16) . . . . ?
C38A C39 C40 O2 22.5(5) . . . . ?
C38 C39 C40 O2 -11.7(3) . . . . ?
C44 O3 C41 C42 -0.3(14) . . . . ?
Na2 O3 C41 C42 160.7(8) . . . . ?
O3 C41 C42 C43 -20.6(9) . . . . ?
C41 C42 C43 C44 32.3(7) . . . . ?
C41 O3 C44 C43 21.8(14) . . . . ?
Na2 O3 C44 C43 -136.7(10) . . . . ?
C42 C43 C44 O3 -33.6(10) . . . . ?
C41A C42A C43A C44A -29.5(7) . . . . ?
C44A O3A C41A C42A -30.7(15) . . . . ?
Na2 O3A C41A C42A 153.9(9) . . . . ?
C43A C42A C41A O3A 36.3(10) . . . . ?
C41A O3A C44A C43A 11.2(15) . . . . ?
Na2 O3A C44A C43A -174.0(12) . . . . ?
C42A C43A C44A O3A 11.8(11) . . . . ?
O1 C33 C34A C35 -12.4(6) . . . . ?
C36 C35 C34A C33 21.7(6) . . . . ?
C40 C39 C38A C37 -25.8(8) . . . . ?
O2 C37 C38A C39 20.1(8) . . . . ?

_refine_diff_density_max         0.317
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.042

_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_ammf_g430smartweebox
_database_code_depnum_ccdc_archive 'CCDC 1499380'
_audit_update_record             
;
2016-08-16 deposited with the CCDC.
2016-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H104 N4 Na4 O4'
_chemical_formula_sum            'C80 H104 N4 Na4 O4'
_chemical_formula_weight         1277.63

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 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'

_cell_length_a                   10.2275(2)
_cell_length_b                   35.0736(6)
_cell_length_c                   19.9910(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.7580(10)
_cell_angle_gamma                90
_cell_volume                     7170.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10733
_cell_measurement_theta_min      4.5070
_cell_measurement_theta_max      72.9530

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    0.766
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.77930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17946
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         6.360
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_full        67.684
_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 0.697
_diffrn_reflns_point_group_measured_fraction_full 0.704
_reflns_number_total             9491
_reflns_number_gt                8953
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.398
_reflns_Friedel_fraction_max     0.398
_reflns_Friedel_fraction_full    0.411

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXLE (Hubschle, Sheldrick and Dittrich)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_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)+(0.1089P)²+4.3876P] 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_abs_structure_details 
;
 Flack x determined using 2388 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9491
_refine_ls_number_parameters     933
_refine_ls_number_restraints     315
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1556
_refine_ls_wR_factor_gt          0.1509
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.041
_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
Na1 Na 0.56901(18) 0.80306(5) 0.37783(10) 0.0321(4) Uani 0.798(2) 1 d . . P A 1
Na4 Na 0.1578(2) 0.40506(6) 0.53641(10) 0.0390(5) Uani 0.798(2) 1 d . . P A 1
O2 O 0.0927(6) 0.34845(12) 0.5951(2) 0.0508(11) Uani 0.798(2) 1 d D . P A 1
Na2 Na 0.44540(17) 0.67867(5) 0.48552(8) 0.0415(4) Uani 1 1 d . . . . .
Na3 Na 0.31304(15) 0.55484(4) 0.56507(8) 0.0372(4) Uani 1 1 d . . . . .
N1 N 0.6234(3) 0.86692(10) 0.41999(19) 0.0373(7) Uani 1 1 d . . . . .
N2 N 0.5051(3) 0.73798(9) 0.40564(17) 0.0334(7) Uani 1 1 d . . . . .
N5 N 0.3801(3) 0.62141(9) 0.57019(16) 0.0299(6) Uani 1 1 d . . . . .
N6 N 0.2451(3) 0.48948(9) 0.58927(18) 0.0345(7) Uani 1 1 d . . . . .
O1 O 0.3245(4) 0.55340(9) 0.44578(17) 0.0527(9) Uani 1 1 d D . . . .
C1 C 0.5388(4) 0.89726(11) 0.41396(19) 0.0320(8) Uani 1 1 d . . . . .
C2 C 0.6069(4) 0.93092(11) 0.4064(2) 0.0371(9) Uani 1 1 d . . . . .
H2 H 0.5708 0.9558 0.4019 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7404(4) 0.92112(11) 0.4065(2) 0.0372(9) Uani 1 1 d . . . . .
H3 H 0.8120 0.9381 0.4021 0.045 Uiso 1 1 calc R U . . .
C4 C 0.7473(4) 0.88182(11) 0.41436(18) 0.0307(8) Uani 1 1 d . . . . .
C5 C 0.8681(4) 0.85678(11) 0.4183(2) 0.0315(8) Uani 1 1 d . . . . .
C6 C 0.9860(4) 0.87763(12) 0.3876(2) 0.0388(9) Uani 1 1 d . . . . .
H6A H 0.9647 0.8849 0.3414 0.058 Uiso 1 1 calc R U . . .
H6B H 1.0622 0.8607 0.3881 0.058 Uiso 1 1 calc R U . . .
H6C H 1.0058 0.9006 0.4138 0.058 Uiso 1 1 calc R U . . .
C9 C 0.9038(4) 0.84907(12) 0.4922(2) 0.0385(9) Uani 1 1 d . . . . .
H9A H 0.9846 0.8341 0.4948 0.058 Uiso 1 1 calc R U . . .
H9B H 0.8329 0.8348 0.5132 0.058 Uiso 1 1 calc R U . . .
H9C H 0.9166 0.8734 0.5156 0.058 Uiso 1 1 calc R U . . .
C10 C 0.8419(3) 0.81967(11) 0.38018(19) 0.0301(8) Uani 1 1 d . . . . .
C11 C 0.8320(4) 0.82064(12) 0.3106(2) 0.0393(9) Uani 1 1 d . . . . .
H11 H 0.8477 0.8438 0.2874 0.047 Uiso 1 1 calc R U . A 1
C12 C 0.7995(5) 0.78796(13) 0.2750(2) 0.0438(10) Uani 1 1 d . . . . .
H12 H 0.7960 0.7887 0.2276 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7721(4) 0.75434(12) 0.3079(2) 0.0376(9) Uani 1 1 d . . . . .
H13 H 0.7478 0.7323 0.2830 0.045 Uiso 1 1 calc R U . A 1
C14 C 0.7799(4) 0.75249(11) 0.3771(2) 0.0316(8) Uani 1 1 d . . . . .
C15 C 0.8183(3) 0.78496(11) 0.41190(19) 0.0290(7) Uani 1 1 d . . . . .
H15 H 0.8416 0.7825 0.4604 0.035 Uiso 1 1 calc R U . A 1
C16 C 0.7368(4) 0.71549(11) 0.4122(2) 0.0338(8) Uani 1 1 d . . . . .
C17 C 0.7533(4) 0.71814(12) 0.4884(2) 0.0392(9) Uani 1 1 d . . . . .
H17A H 0.8457 0.7223 0.4998 0.059 Uiso 1 1 calc R U . . .
H17B H 0.7237 0.6943 0.5089 0.059 Uiso 1 1 calc R U . . .
H17C H 0.7012 0.7394 0.5052 0.059 Uiso 1 1 calc R U . . .
C18 C 0.8195(4) 0.68173(12) 0.3870(3) 0.0425(10) Uani 1 1 d . . . . .
H18A H 0.8037 0.6782 0.3389 0.064 Uiso 1 1 calc R U . . .
H18B H 0.7949 0.6585 0.4109 0.064 Uiso 1 1 calc R U . . .
H18C H 0.9124 0.6871 0.3951 0.064 Uiso 1 1 calc R U . . .
C19 C 0.5926(4) 0.70927(11) 0.39358(19) 0.0314(8) Uani 1 1 d . . . . .
C20 C 0.5313(4) 0.67822(11) 0.3642(2) 0.0345(8) Uani 1 1 d . . . . .
H20 H 0.5759 0.6564 0.3418 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3984(4) 0.68802(12) 0.3569(2) 0.0364(8) Uani 1 1 d . . . . .
H21 H 0.3314 0.6741 0.3295 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3864(4) 0.72473(11) 0.3824(2) 0.0340(8) Uani 1 1 d . . . . .
C23 C 0.2655(4) 0.75001(11) 0.3861(2) 0.0361(9) Uani 1 1 d . . . . .
C24 C 0.2219(5) 0.75322(13) 0.4588(3) 0.0453(10) Uani 1 1 d . . . . .
H24A H 0.1452 0.7699 0.4612 0.068 Uiso 1 1 calc R U . . .
H24B H 0.2931 0.7639 0.4861 0.068 Uiso 1 1 calc R U . . .
H24C H 0.1993 0.7279 0.4757 0.068 Uiso 1 1 calc R U . . .
C25 C 0.1520(4) 0.73301(14) 0.3444(3) 0.0478(11) Uani 1 1 d . . . . .
H25A H 0.1771 0.7316 0.2974 0.072 Uiso 1 1 calc R U . . .
H25B H 0.0746 0.7493 0.3486 0.072 Uiso 1 1 calc R U . . .
H25C H 0.1320 0.7074 0.3608 0.072 Uiso 1 1 calc R U . . .
C26 C 0.3028(3) 0.78907(11) 0.3569(2) 0.0313(8) Uani 1 1 d . . . . .
C27 C 0.3384(4) 0.79117(12) 0.2907(2) 0.0373(9) Uani 1 1 d . . . . .
H27 H 0.3327 0.7691 0.2632 0.045 Uiso 1 1 calc R U . A 1
C28 C 0.3825(4) 0.82519(13) 0.2638(2) 0.0403(9) Uani 1 1 d . . . . .
H28 H 0.4048 0.8264 0.2179 0.048 Uiso 1 1 calc R U . A 1
C29 C 0.3942(4) 0.85726(12) 0.3032(2) 0.0380(9) Uani 1 1 d . . . . .
H29 H 0.4251 0.8803 0.2840 0.046 Uiso 1 1 calc R U . A 1
C30 C 0.3617(3) 0.85659(11) 0.3705(2) 0.0326(8) Uani 1 1 d . . . . .
C31 C 0.3123(3) 0.82223(11) 0.39602(19) 0.0300(8) Uani 1 1 d . . . . .
H31 H 0.2766 0.8219 0.4423 0.036 Uiso 1 1 calc R U . A 1
C32 C 0.3902(4) 0.89131(12) 0.4142(2) 0.0359(9) Uani 1 1 d . . . . .
C33 C 0.3205(4) 0.92663(12) 0.3843(3) 0.0455(10) Uani 1 1 d . . . . .
H33A H 0.3583 0.9328 0.3408 0.068 Uiso 1 1 calc R U . . .
H33B H 0.3317 0.9484 0.4146 0.068 Uiso 1 1 calc R U . . .
H33C H 0.2270 0.9211 0.3784 0.068 Uiso 1 1 calc R U . . .
C34 C 0.3427(4) 0.88637(13) 0.4864(2) 0.0426(10) Uani 1 1 d . . . . .
H34A H 0.2485 0.8813 0.4859 0.064 Uiso 1 1 calc R U . . .
H34B H 0.3606 0.9097 0.5118 0.064 Uiso 1 1 calc R U . . .
H34C H 0.3888 0.8649 0.5075 0.064 Uiso 1 1 calc R U . . .
C35 C 0.2930(4) 0.65049(10) 0.57782(17) 0.0265(7) Uani 1 1 d . . . . .
C36 C 0.3545(4) 0.68265(11) 0.60357(19) 0.0313(8) Uani 1 1 d . . . . .
H36 H 0.3099 0.7053 0.6235 0.038 Uiso 1 1 calc R U . . .
C37 C 0.4876(4) 0.67250(11) 0.6134(2) 0.0324(8) Uani 1 1 d . . . . .
H37 H 0.5539 0.6870 0.6404 0.039 Uiso 1 1 calc R U . . .
C38 C 0.4979(4) 0.63480(11) 0.59281(19) 0.0293(7) Uani 1 1 d . . . . .
C39 C 0.6177(4) 0.60861(11) 0.5946(2) 0.0326(8) Uani 1 1 d . . . . .
C40 C 0.7316(4) 0.62797(13) 0.6318(2) 0.0422(10) Uani 1 1 d . . . . .
H40A H 0.8092 0.6116 0.6300 0.063 Uiso 1 1 calc R U . . .
H40B H 0.7079 0.6321 0.6786 0.063 Uiso 1 1 calc R U . . .
H40C H 0.7504 0.6526 0.6108 0.063 Uiso 1 1 calc R U . . .
C41 C 0.6611(4) 0.59967(12) 0.5231(2) 0.0403(9) Uani 1 1 d . . . . .
H41A H 0.5874 0.5890 0.4975 0.060 Uiso 1 1 calc R U . . .
H41B H 0.7329 0.5812 0.5245 0.060 Uiso 1 1 calc R U . . .
H41C H 0.6909 0.6232 0.5015 0.060 Uiso 1 1 calc R U . . .
C42 C 0.5793(4) 0.57231(11) 0.6330(2) 0.0311(8) Uani 1 1 d . . . . .
C43 C 0.5524(5) 0.57478(12) 0.7006(2) 0.0410(9) Uani 1 1 d . . . . .
H43 H 0.5638 0.5983 0.7235 0.049 Uiso 1 1 calc R U . . .
C44 C 0.5086(5) 0.54278(13) 0.7351(2) 0.0469(11) Uani 1 1 d . . . . .
H44 H 0.4920 0.5444 0.7817 0.056 Uiso 1 1 calc R U . . .
C45 C 0.4892(5) 0.50873(12) 0.7019(2) 0.0413(9) Uani 1 1 d . . . . .
H45 H 0.4579 0.4873 0.7259 0.050 Uiso 1 1 calc R U . . .
C46 C 0.5144(4) 0.50517(11) 0.6344(2) 0.0309(8) Uani 1 1 d . . . . .
C47 C 0.5633(3) 0.53731(11) 0.6007(2) 0.0312(8) Uani 1 1 d . . . . .
H47 H 0.5858 0.5351 0.5549 0.037 Uiso 1 1 calc R U . . .
C48 C 0.4786(4) 0.46773(11) 0.5982(2) 0.0347(8) Uani 1 1 d . . . . .
C49 C 0.5077(4) 0.46934(13) 0.5240(2) 0.0432(10) Uani 1 1 d . . . . .
H49A H 0.4754 0.4461 0.5023 0.065 Uiso 1 1 calc R U . . .
H49B H 0.6023 0.4714 0.5178 0.065 Uiso 1 1 calc R U . . .
H49C H 0.4641 0.4916 0.5041 0.065 Uiso 1 1 calc R U . . .
C50 C 0.5575(4) 0.43468(12) 0.6289(3) 0.0445(10) Uani 1 1 d . . . . .
H50A H 0.5268 0.4105 0.6098 0.067 Uiso 1 1 calc R U . . .
H50B H 0.5455 0.4343 0.6775 0.067 Uiso 1 1 calc R U . . .
H50C H 0.6504 0.4381 0.6191 0.067 Uiso 1 1 calc R U . . .
C51 C 0.3321(4) 0.46170(10) 0.6094(2) 0.0320(8) Uani 1 1 d . . . . .
C52 C 0.2705(4) 0.43331(11) 0.6454(2) 0.0341(8) Uani 1 1 d . . . . .
H52 H 0.3156 0.4173 0.6801 0.041 Uiso 1 1 calc R U . A 1
C53 C 0.1374(4) 0.44410(11) 0.6485(2) 0.0350(8) Uani 1 1 d . . . . .
H53 H 0.0785 0.4366 0.6858 0.042 Uiso 1 1 calc R U . A 1
C54 C 0.1270(4) 0.47841(11) 0.6145(2) 0.0338(8) Uani 1 1 d . . . . .
C55 C 0.0079(4) 0.50454(11) 0.6067(3) 0.0416(10) Uani 1 1 d . . . . .
C56 C -0.1071(5) 0.48922(14) 0.6490(4) 0.0604(15) Uani 1 1 d . . . . .
H56A H -0.1829 0.5061 0.6434 0.091 Uiso 1 1 calc R U . . .
H56B H -0.0808 0.4885 0.6962 0.091 Uiso 1 1 calc R U . . .
H56C H -0.1303 0.4635 0.6339 0.091 Uiso 1 1 calc R U . . .
C57 C -0.0379(5) 0.50546(12) 0.5339(3) 0.0521(13) Uani 1 1 d . . . . .
H57A H 0.0349 0.5131 0.5055 0.078 Uiso 1 1 calc R U . . .
H57B H -0.1096 0.5238 0.5289 0.078 Uiso 1 1 calc R U . . .
H57C H -0.0684 0.4801 0.5206 0.078 Uiso 1 1 calc R U . . .
C58 C 0.0473(4) 0.54372(11) 0.6334(2) 0.0334(8) Uani 1 1 d . . . . .
C59 C 0.0832(4) 0.54770(11) 0.7003(2) 0.0379(9) Uani 1 1 d . . . . .
H59 H 0.0752 0.5265 0.7296 0.045 Uiso 1 1 calc R U . . .
C60 C 0.1308(4) 0.58213(12) 0.7251(2) 0.0400(9) Uani 1 1 d . . . . .
H60 H 0.1521 0.5848 0.7713 0.048 Uiso 1 1 calc R U . . .
C61 C 0.1469(4) 0.61248(11) 0.6817(2) 0.0336(8) Uani 1 1 d . . . . .
H61 H 0.1818 0.6358 0.6984 0.040 Uiso 1 1 calc R U . . .
C62 C 0.1134(3) 0.60975(10) 0.61473(19) 0.0289(7) Uani 1 1 d . . . . .
C63 C 0.0606(3) 0.57545(10) 0.5914(2) 0.0300(7) Uani 1 1 d . . . . .
H63 H -0.0009 0.5771 0.5522 0.036 Uiso 1 1 calc R U . . .
C64 C 0.1462(4) 0.64336(10) 0.56786(18) 0.0288(7) Uani 1 1 d . . . . .
C65 C 0.0670(4) 0.67826(10) 0.5890(2) 0.0347(8) Uani 1 1 d . . . . .
H65A H 0.0907 0.7001 0.5611 0.052 Uiso 1 1 calc R U . . .
H65B H 0.0861 0.6841 0.6360 0.052 Uiso 1 1 calc R U . . .
H65C H -0.0265 0.6729 0.5833 0.052 Uiso 1 1 calc R U . . .
C66 C 0.1150(4) 0.63438(12) 0.4941(2) 0.0351(8) Uani 1 1 d . . . . .
H66A H 0.1388 0.6563 0.4663 0.053 Uiso 1 1 calc R U . . .
H66B H 0.0213 0.6292 0.4887 0.053 Uiso 1 1 calc R U . . .
H66C H 0.1651 0.6120 0.4803 0.053 Uiso 1 1 calc R U . . .
C67 C 0.3758(5) 0.58129(15) 0.4000(2) 0.0507(11) Uani 1 1 d D . . . .
H67A H 0.4726 0.5814 0.4021 0.061 Uiso 1 1 calc R U . B 1
H67B H 0.3440 0.6071 0.4115 0.061 Uiso 1 1 calc R U . B 1
C71 C 0.0794(9) 0.3111(2) 0.5661(5) 0.053(2) Uani 0.798(2) 1 d D . P A 1
H71A H 0.1638 0.2973 0.5682 0.064 Uiso 0.798(2) 1 calc R U P A 1
H71B H 0.0504 0.3129 0.5188 0.064 Uiso 0.798(2) 1 calc R U P A 1
C72 C -0.0225(10) 0.2906(3) 0.6073(4) 0.076(2) Uani 0.798(2) 1 d D . P A 1
H72A H -0.1121 0.2957 0.5902 0.091 Uiso 0.798(2) 1 calc R U P A 1
H72B H -0.0071 0.2627 0.6081 0.091 Uiso 0.798(2) 1 calc R U P A 1
C73 C -0.0004(12) 0.3081(3) 0.6758(4) 0.084(3) Uani 0.798(2) 1 d D . P A 1
H73A H -0.0827 0.3086 0.7013 0.101 Uiso 0.798(2) 1 calc R U P A 1
H73B H 0.0660 0.2935 0.7016 0.101 Uiso 0.798(2) 1 calc R U P A 1
C74 C 0.0467(10) 0.3477(2) 0.6622(4) 0.076(2) Uani 0.798(2) 1 d D . P A 1
H74A H -0.0256 0.3661 0.6675 0.091 Uiso 0.798(2) 1 calc R U P A 1
H74B H 0.1181 0.3545 0.6938 0.091 Uiso 0.798(2) 1 calc R U P A 1
C68 C 0.3284(13) 0.5701(4) 0.3310(4) 0.067(3) Uani 0.578(8) 1 d D U P C 1
H68A H 0.3998 0.5716 0.2982 0.080 Uiso 0.578(8) 1 calc R U P C 1
H68B H 0.2551 0.5865 0.3158 0.080 Uiso 0.578(8) 1 calc R U P C 1
C69 C 0.2839(13) 0.5294(4) 0.3408(5) 0.069(2) Uani 0.578(8) 1 d D U P C 1
H69A H 0.2144 0.5225 0.3080 0.083 Uiso 0.578(8) 1 calc R U P C 1
H69B H 0.3578 0.5114 0.3363 0.083 Uiso 0.578(8) 1 calc R U P C 1
C70 C 0.2325(9) 0.5292(3) 0.4109(4) 0.0479(16) Uani 0.578(8) 1 d D U P C 1
H70A H 0.1429 0.5398 0.4125 0.057 Uiso 0.578(8) 1 calc R U P C 1
H70B H 0.2324 0.5032 0.4299 0.057 Uiso 0.578(8) 1 calc R U P C 1
C68A C 0.2792(15) 0.5783(5) 0.3417(7) 0.067(3) Uani 0.422(8) 1 d D U P C 2
H68C H 0.3246 0.5817 0.2986 0.080 Uiso 0.422(8) 1 calc R U P C 2
H68D H 0.2107 0.5982 0.3452 0.080 Uiso 0.422(8) 1 calc R U P C 2
C69A C 0.2190(17) 0.5387(4) 0.3458(7) 0.069(2) Uani 0.422(8) 1 d D U P C 2
H69C H 0.1255 0.5400 0.3578 0.083 Uiso 0.422(8) 1 calc R U P C 2
H69D H 0.2280 0.5247 0.3032 0.083 Uiso 0.422(8) 1 calc R U P C 2
C70A C 0.3007(13) 0.5207(3) 0.4014(5) 0.0479(16) Uani 0.422(8) 1 d D U P C 2
H70C H 0.2520 0.5002 0.4244 0.057 Uiso 0.422(8) 1 calc R U P C 2
H70D H 0.3836 0.5101 0.3842 0.057 Uiso 0.422(8) 1 calc R U P C 2
C1S C 0.6703(8) 0.5727(3) 0.3140(5) 0.085(3) Uani 0.813(9) 1 d D U P D 1
H1S1 H 0.5957 0.5704 0.2822 0.102 Uiso 0.813(9) 1 calc R U P D 1
H1S2 H 0.6438 0.5884 0.3526 0.102 Uiso 0.813(9) 1 calc R U P D 1
C4S C 0.8988(9) 0.5773(3) 0.3208(5) 0.083(2) Uani 0.813(9) 1 d D U P D 1
H4S1 H 0.9247 0.5976 0.3528 0.100 Uiso 0.813(9) 1 calc R U P D 1
H4S2 H 0.9730 0.5719 0.2909 0.100 Uiso 0.813(9) 1 calc R U P D 1
O1S O 0.7818(7) 0.5881(2) 0.2826(4) 0.107(2) Uani 0.813(9) 1 d D U P D 1
C3S C 0.8552(11) 0.5412(4) 0.3575(8) 0.104(3) Uani 0.813(9) 1 d D U P D 1
H3S1 H 0.9101 0.5191 0.3449 0.125 Uiso 0.813(9) 1 calc R U P D 1
H3S2 H 0.8611 0.5448 0.4066 0.125 Uiso 0.813(9) 1 calc R U P D 1
C2S C 0.7166(10) 0.5351(3) 0.3356(7) 0.112(3) Uani 0.813(9) 1 d D U P D 1
H2S1 H 0.7117 0.5166 0.2982 0.135 Uiso 0.813(9) 1 calc R U P D 1
H2S2 H 0.6637 0.5254 0.3730 0.135 Uiso 0.813(9) 1 calc R U P D 1
O2S O 0.4300(11) 0.3274(3) 0.6738(7) 0.108(3) Uani 0.643(8) 1 d D U P E 1
C7S C 0.3553(12) 0.2941(3) 0.6606(7) 0.084(3) Uani 0.643(8) 1 d D U P E 1
H7S1 H 0.2823 0.2996 0.6291 0.100 Uiso 0.643(8) 1 calc R U P E 1
H7S2 H 0.3193 0.2836 0.7025 0.100 Uiso 0.643(8) 1 calc R U P E 1
C10S C 0.5703(13) 0.3206(4) 0.6699(8) 0.104(3) Uani 0.643(8) 1 d D U P E 1
H10A H 0.6109 0.3220 0.7150 0.125 Uiso 0.643(8) 1 calc R U P E 1
H10B H 0.6114 0.3401 0.6412 0.125 Uiso 0.643(8) 1 calc R U P E 1
C9S C 0.5911(12) 0.2810(4) 0.6403(8) 0.105(3) Uani 0.643(8) 1 d D U P E 1
H9S1 H 0.6402 0.2643 0.6716 0.126 Uiso 0.643(8) 1 calc R U P E 1
H9S2 H 0.6371 0.2823 0.5971 0.126 Uiso 0.643(8) 1 calc R U P E 1
C8S C 0.4484(11) 0.2678(3) 0.6311(6) 0.084(3) Uani 0.643(8) 1 d D U P E 1
H8S1 H 0.4285 0.2652 0.5827 0.101 Uiso 0.643(8) 1 calc R U P E 1
H8S2 H 0.4382 0.2423 0.6519 0.101 Uiso 0.643(8) 1 calc R U P E 1
O3S O 0.5493(17) 0.2743(5) 0.6757(10) 0.108(3) Uani 0.357(8) 1 d D U P E 2
C11S C 0.667(2) 0.2971(6) 0.6713(13) 0.105(3) Uani 0.357(8) 1 d D U P E 2
H11A H 0.7203 0.2882 0.6333 0.126 Uiso 0.357(8) 1 calc R U P E 2
H11B H 0.7203 0.2941 0.7128 0.126 Uiso 0.357(8) 1 calc R U P E 2
C12S C 0.632(2) 0.3382(6) 0.6617(15) 0.104(3) Uani 0.357(8) 1 d D U P E 2
H12A H 0.6456 0.3469 0.6153 0.125 Uiso 0.357(8) 1 calc R U P E 2
H12B H 0.6787 0.3551 0.6935 0.125 Uiso 0.357(8) 1 calc R U P E 2
C14S C 0.4269(19) 0.2942(5) 0.6719(13) 0.084(3) Uani 0.357(8) 1 d D U P E 2
H14A H 0.3686 0.2880 0.7095 0.100 Uiso 0.357(8) 1 calc R U P E 2
H14B H 0.3805 0.2902 0.6287 0.100 Uiso 0.357(8) 1 calc R U P E 2
C13S C 0.488(2) 0.3344(6) 0.6780(14) 0.083(5) Uani 0.357(8) 1 d D U P E 2
H13A H 0.4380 0.3518 0.6480 0.100 Uiso 0.357(8) 1 calc R U P E 2
H13B H 0.4753 0.3435 0.7244 0.100 Uiso 0.357(8) 1 calc R U P E 2
C15S C 0.643(3) 0.5462(11) 0.3187(19) 0.085(3) Uani 0.187(9) 1 d D U P D 2
H15A H 0.6513 0.5348 0.2736 0.102 Uiso 0.187(9) 1 calc R U P D 2
H15B H 0.5499 0.5500 0.3291 0.102 Uiso 0.187(9) 1 calc R U P D 2
C18S C 0.849(3) 0.5737(10) 0.348(2) 0.083(2) Uani 0.187(9) 1 d D U P D 2
H18D H 0.8644 0.5850 0.3923 0.100 Uiso 0.187(9) 1 calc R U P D 2
H18E H 0.9127 0.5842 0.3158 0.100 Uiso 0.187(9) 1 calc R U P D 2
C17S C 0.855(3) 0.5301(11) 0.350(4) 0.104(3) Uani 0.187(9) 1 d D U P D 2
H17D H 0.9203 0.5209 0.3829 0.125 Uiso 0.187(9) 1 calc R U P D 2
H17E H 0.8721 0.5189 0.3055 0.125 Uiso 0.187(9) 1 calc R U P D 2
C16S C 0.714(4) 0.5224(12) 0.373(2) 0.112(3) Uani 0.187(9) 1 d D U P D 2
H16A H 0.6983 0.5321 0.4182 0.135 Uiso 0.187(9) 1 calc R U P D 2
H16B H 0.6913 0.4951 0.3698 0.135 Uiso 0.187(9) 1 calc R U P D 2
O4S O 0.715(3) 0.5804(9) 0.325(2) 0.107(2) Uani 0.187(9) 1 d D U P D 2
Na5 Na 0.5607(7) 0.8063(2) 0.4392(4) 0.0321(4) Uani 0.202(2) 1 d . . P A 2
Na6 Na 0.1790(8) 0.4292(3) 0.5198(4) 0.0390(5) Uani 0.202(2) 1 d . . P A 2
C74A C 0.089(6) 0.3381(11) 0.6072(16) 0.076(2) Uani 0.202(2) 1 d D U P A 2
H74C H 0.0531 0.3626 0.5908 0.091 Uiso 0.202(2) 1 calc R U P A 2
H74D H 0.1859 0.3399 0.6104 0.091 Uiso 0.202(2) 1 calc R U P A 2
O2A O 0.048(3) 0.3068(8) 0.5666(15) 0.0508(11) Uani 0.202(2) 1 d D U P A 2
C71A C 0.057(5) 0.2739(8) 0.6085(17) 0.089(7) Uani 0.202(2) 1 d D U P A 2
H71C H 0.1478 0.2694 0.6247 0.106 Uiso 0.202(2) 1 calc R U P A 2
H71D H 0.0237 0.2507 0.5858 0.106 Uiso 0.202(2) 1 calc R U P A 2
C72A C -0.032(5) 0.2867(11) 0.665(2) 0.106(8) Uani 0.202(2) 1 d D U P A 2
H72C H -0.0226 0.2707 0.7052 0.127 Uiso 0.202(2) 1 calc R U P A 2
H72D H -0.1249 0.2880 0.6504 0.127 Uiso 0.202(2) 1 calc R U P A 2
C73A C 0.030(5) 0.3263(12) 0.6735(16) 0.093(8) Uani 0.202(2) 1 d D U P A 2
H73C H -0.0378 0.3449 0.6867 0.111 Uiso 0.202(2) 1 calc R U P A 2
H73D H 0.0981 0.3255 0.7089 0.111 Uiso 0.202(2) 1 calc R U P A 2


_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
Na1 N2 2.441(4) . ?
Na1 N1 2.454(4) . ?
Na1 C15 2.706(4) . ?
Na1 C31 2.739(4) . ?
Na1 C26 2.792(4) . ?
Na1 C14 2.793(4) . ?
Na1 C30 2.834(4) . ?
Na1 C10 2.851(4) . ?
Na1 C27 2.943(4) . ?
Na1 C29 2.994(4) . ?
Na1 C13 3.044(5) . ?
Na1 C28 3.053(4) . ?
Na4 O2 2.405(5) . ?
Na4 C53 2.636(5) . ?
Na4 C52 2.643(4) . ?
Na4 N1 2.703(4) 3_445 ?
Na4 C1 2.733(4) 3_445 ?
Na4 C4 2.741(4) 3_445 ?
Na4 C2 2.796(5) 3_445 ?
Na4 C3 2.798(5) 3_445 ?
Na4 C54 3.027(5) . ?
Na4 C51 3.030(4) . ?
O2 C74 1.426(7) . ?
O2 C71 1.440(7) . ?
Na2 C36 2.552(4) . ?
Na2 C20 2.591(4) . ?
Na2 C37 2.597(4) . ?
Na2 C19 2.621(4) . ?
Na2 C35 2.624(4) . ?
Na2 C21 2.629(4) . ?
Na2 C22 2.681(4) . ?
Na2 C38 2.688(4) . ?
Na2 N2 2.697(4) . ?
Na2 N5 2.716(4) . ?
Na3 O1 2.390(4) . ?
Na3 N5 2.435(3) . ?
Na3 N6 2.446(3) . ?
Na3 C47 2.718(4) . ?
Na3 C63 2.739(4) . ?
Na3 C62 2.987(4) . ?
Na3 C46 3.020(4) . ?
Na3 C58 3.083(4) . ?
Na3 C42 3.088(4) . ?
N1 C1 1.376(5) . ?
N1 C4 1.376(5) . ?
N1 Na5 2.257(8) . ?
N1 Na4 2.703(4) 3 ?
N1 Na6 3.007(9) 3 ?
N2 C19 1.371(5) . ?
N2 C22 1.375(5) . ?
N2 Na5 2.549(8) . ?
N5 C35 1.363(5) . ?
N5 C38 1.365(5) . ?
N6 C54 1.371(5) . ?
N6 C51 1.375(5) . ?
N6 Na6 2.614(9) . ?
O1 C70 1.439(7) . ?
O1 C67 1.443(6) . ?
O1 C70A 1.469(9) . ?
C1 C2 1.380(6) . ?
C1 C32 1.534(5) . ?
C1 Na4 2.733(4) 3 ?
C1 Na6 2.776(9) 3 ?
C2 C3 1.408(6) . ?
C2 Na6 2.376(9) 3 ?
C2 Na4 2.796(5) 3 ?
C2 H2 0.9500 . ?
C3 C4 1.389(5) . ?
C3 Na6 2.375(9) 3 ?
C3 Na4 2.798(5) 3 ?
C3 H3 0.9500 . ?
C4 C5 1.518(5) . ?
C4 Na4 2.741(4) 3 ?
C4 Na6 2.780(9) 3 ?
C5 C10 1.531(5) . ?
C5 C9 1.540(6) . ?
C5 C6 1.545(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.394(6) . ?
C10 C15 1.395(5) . ?
C11 C12 1.387(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(6) . ?
C14 C16 1.543(5) . ?
C15 Na5 2.799(8) . ?
C15 H15 1.0000 . ?
C16 C19 1.532(6) . ?
C16 C17 1.533(6) . ?
C16 C18 1.544(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.384(6) . ?
C20 C21 1.408(6) . ?
C20 H20 1.0000 . ?
C21 C22 1.390(6) . ?
C21 H21 1.0000 . ?
C22 C23 1.524(6) . ?
C23 C24 1.530(6) . ?
C23 C26 1.539(5) . ?
C23 C25 1.541(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.380(6) . ?
C26 C31 1.404(6) . ?
C27 C28 1.386(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.405(5) . ?
C30 C32 1.524(6) . ?
C30 Na5 3.012(8) . ?
C31 Na5 2.731(8) . ?
C31 H31 1.0000 . ?
C32 C34 1.539(6) . ?
C32 C33 1.546(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.387(5) . ?
C35 C64 1.533(5) . ?
C36 C37 1.418(6) . ?
C36 H36 1.0000 . ?
C37 C38 1.390(5) . ?
C37 H37 1.0000 . ?
C38 C39 1.531(5) . ?
C39 C40 1.533(5) . ?
C39 C41 1.535(6) . ?
C39 C42 1.541(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.385(6) . ?
C42 C47 1.397(5) . ?
C43 C44 1.394(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.409(5) . ?
C46 C48 1.541(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.518(6) . ?
C48 C51 1.533(6) . ?
C48 C50 1.535(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.385(5) . ?
C51 Na6 2.623(9) . ?
C52 C53 1.415(6) . ?
C52 Na6 2.671(9) . ?
C52 H52 1.0000 . ?
C53 C54 1.386(5) . ?
C53 Na6 2.664(9) . ?
C53 H53 1.0000 . ?
C54 C55 1.530(6) . ?
C54 Na6 2.621(9) . ?
C55 C57 1.523(7) . ?
C55 C58 1.526(6) . ?
C55 C56 1.553(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.390(6) . ?
C58 C63 1.401(5) . ?
C59 C60 1.391(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.384(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.381(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.396(5) . ?
C62 C64 1.545(5) . ?
C63 H63 1.0000 . ?
C64 C65 1.530(5) . ?
C64 C66 1.536(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.508(9) . ?
C67 C68A 1.523(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C71 C72 1.517(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.514(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.495(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C68 C69 1.512(10) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.503(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C68A C69A 1.523(11) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C69A C70A 1.520(11) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
C1S O1S 1.417(9) . ?
C1S C2S 1.462(10) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C4S O1S 1.462(9) . ?
C4S C3S 1.534(10) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C3S C2S 1.493(10) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
O2S C7S 1.417(10) . ?
O2S C10S 1.458(11) . ?
C7S C8S 1.458(10) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C10S C9S 1.523(11) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C9S C8S 1.540(11) . ?
C9S H9S1 0.9900 . ?
C9S H9S2 0.9900 . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
O3S C14S 1.434(12) . ?
O3S C11S 1.451(12) . ?
C11S C12S 1.500(12) . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C12S C13S 1.517(12) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C14S C13S 1.547(12) . ?
C14S H14A 0.9900 . ?
C14S H14B 0.9900 . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?
C15S O4S 1.412(12) . ?
C15S C16S 1.537(12) . ?
C15S H15A 0.9900 . ?
C15S H15B 0.9900 . ?
C18S O4S 1.451(12) . ?
C18S C17S 1.532(13) . ?
C18S H18D 0.9900 . ?
C18S H18E 0.9900 . ?
C17S C16S 1.533(13) . ?
C17S H17D 0.9900 . ?
C17S H17E 0.9900 . ?
C16S H16A 0.9900 . ?
C16S H16B 0.9900 . ?
Na5 O2A 2.55(3) 3 ?
Na6 C3 2.375(9) 3_445 ?
Na6 C2 2.377(9) 3_445 ?
Na6 C1 2.776(9) 3_445 ?
Na6 C4 2.780(9) 3_445 ?
Na6 N1 3.007(9) 3_445 ?
C74A O2A 1.426(12) . ?
C74A C73A 1.523(12) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
O2A C71A 1.429(12) . ?
O2A Na5 2.55(3) 3_445 ?
C71A C72A 1.524(12) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72A C73A 1.532(12) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?

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 Na1 N1 146.66(14) . . ?
N2 Na1 C15 88.70(12) . . ?
N1 Na1 C15 85.37(13) . . ?
N2 Na1 C31 86.52(12) . . ?
N1 Na1 C31 86.78(13) . . ?
C15 Na1 C31 157.79(14) . . ?
N2 Na1 C26 66.81(12) . . ?
N1 Na1 C26 115.34(13) . . ?
C15 Na1 C26 155.50(13) . . ?
C31 Na1 C26 29.39(12) . . ?
N2 Na1 C14 67.44(12) . . ?
N1 Na1 C14 114.20(13) . . ?
C15 Na1 C14 29.20(12) . . ?
C31 Na1 C14 153.94(13) . . ?
C26 Na1 C14 129.72(13) . . ?
N2 Na1 C30 115.40(13) . . ?
N1 Na1 C30 65.11(12) . . ?
C15 Na1 C30 150.47(14) . . ?
C31 Na1 C30 29.14(11) . . ?
C26 Na1 C30 51.80(12) . . ?
C14 Na1 C30 176.11(14) . . ?
N2 Na1 C10 116.90(13) . . ?
N1 Na1 C10 65.83(12) . . ?
C15 Na1 C10 28.94(11) . . ?
C31 Na1 C10 152.57(13) . . ?
C26 Na1 C10 172.17(14) . . ?
C14 Na1 C10 51.23(11) . . ?
C30 Na1 C10 126.65(13) . . ?
N2 Na1 C27 77.73(12) . . ?
N1 Na1 C27 120.59(13) . . ?
C15 Na1 C27 149.39(14) . . ?
C31 Na1 C27 49.57(12) . . ?
C26 Na1 C27 27.68(12) . . ?
C14 Na1 C27 121.30(14) . . ?
C30 Na1 C27 58.03(13) . . ?
C10 Na1 C27 144.62(14) . . ?
N2 Na1 C29 123.19(13) . . ?
N1 Na1 C29 73.91(12) . . ?
C15 Na1 C29 145.99(13) . . ?
C31 Na1 C29 48.94(11) . . ?
C26 Na1 C29 57.48(12) . . ?
C14 Na1 C29 148.94(14) . . ?
C30 Na1 C29 27.44(12) . . ?
C10 Na1 C29 117.16(13) . . ?
C27 Na1 C29 47.66(12) . . ?
N2 Na1 C13 76.46(12) . . ?
N1 Na1 C13 121.13(13) . . ?
C15 Na1 C13 48.50(12) . . ?
C31 Na1 C13 149.30(14) . . ?
C26 Na1 C13 120.16(13) . . ?
C14 Na1 C13 27.01(11) . . ?
C30 Na1 C13 149.64(14) . . ?
C10 Na1 C13 56.52(12) . . ?
C27 Na1 C13 101.24(13) . . ?
C29 Na1 C13 122.30(14) . . ?
N2 Na1 C28 103.96(13) . . ?
N1 Na1 C28 99.27(13) . . ?
C15 Na1 C28 145.58(14) . . ?
C31 Na1 C28 56.37(12) . . ?
C26 Na1 C28 48.28(11) . . ?
C14 Na1 C28 129.22(14) . . ?
C30 Na1 C28 48.22(12) . . ?
C10 Na1 C28 124.21(13) . . ?
C27 Na1 C28 26.65(12) . . ?
C29 Na1 C28 26.31(12) . . ?
C13 Na1 C28 102.90(13) . . ?
O2 Na4 C53 89.32(16) . . ?
O2 Na4 C52 91.58(16) . . ?
C53 Na4 C52 31.09(13) . . ?
O2 Na4 N1 88.74(15) . 3_445 ?
C53 Na4 N1 167.88(15) . 3_445 ?
C52 Na4 N1 160.96(14) . 3_445 ?
O2 Na4 C1 103.39(17) . 3_445 ?
C53 Na4 C1 140.69(15) . 3_445 ?
C52 Na4 C1 163.67(15) . 3_445 ?
N1 Na4 C1 29.31(11) 3_445 3_445 ?
O2 Na4 C4 106.67(16) . 3_445 ?
C53 Na4 C4 160.40(15) . 3_445 ?
C52 Na4 C4 134.27(14) . 3_445 ?
N1 Na4 C4 29.28(11) 3_445 3_445 ?
C1 Na4 C4 47.38(12) 3_445 3_445 ?
O2 Na4 C2 132.25(17) . 3_445 ?
C53 Na4 C2 127.29(14) . 3_445 ?
C52 Na4 C2 135.93(14) . 3_445 ?
N1 Na4 C2 48.66(11) 3_445 3_445 ?
C1 Na4 C2 28.88(12) 3_445 3_445 ?
C4 Na4 C2 47.87(12) 3_445 3_445 ?
O2 Na4 C3 135.08(16) . 3_445 ?
C53 Na4 C3 135.42(14) . 3_445 ?
C52 Na4 C3 123.75(14) . 3_445 ?
N1 Na4 C3 48.57(11) 3_445 3_445 ?
C1 Na4 C3 47.58(12) 3_445 3_445 ?
C4 Na4 C3 29.02(11) 3_445 3_445 ?
C2 Na4 C3 29.16(12) 3_445 3_445 ?
O2 Na4 C54 114.73(16) . . ?
C53 Na4 C54 27.21(11) . . ?
C52 Na4 C54 45.89(12) . . ?
N1 Na4 C54 148.32(13) 3_445 . ?
C1 Na4 C54 119.91(13) 3_445 . ?
C4 Na4 C54 138.57(14) 3_445 . ?
C2 Na4 C54 100.61(13) 3_445 . ?
C3 Na4 C54 109.99(13) 3_445 . ?
O2 Na4 C51 118.11(16) . . ?
C53 Na4 C51 45.82(12) . . ?
C52 Na4 C51 27.18(12) . . ?
N1 Na4 C51 143.90(13) 3_445 . ?
C1 Na4 C51 138.50(14) 3_445 . ?
C4 Na4 C51 114.99(13) 3_445 . ?
C2 Na4 C51 109.64(13) 3_445 . ?
C3 Na4 C51 97.58(13) 3_445 . ?
C54 Na4 C51 42.21(11) . . ?
C74 O2 C71 109.2(5) . . ?
C74 O2 Na4 124.9(4) . . ?
C71 O2 Na4 125.5(4) . . ?
C36 Na2 C20 176.80(15) . . ?
C36 Na2 C37 31.95(13) . . ?
C20 Na2 C37 150.17(15) . . ?
C36 Na2 C19 147.75(14) . . ?
C20 Na2 C19 30.79(12) . . ?
C37 Na2 C19 129.43(14) . . ?
C36 Na2 C35 31.05(12) . . ?
C20 Na2 C35 150.22(14) . . ?
C37 Na2 C35 50.85(12) . . ?
C19 Na2 C35 177.81(14) . . ?
C36 Na2 C21 146.42(15) . . ?
C20 Na2 C21 31.29(13) . . ?
C37 Na2 C21 177.39(15) . . ?
C19 Na2 C21 50.42(13) . . ?
C35 Na2 C21 129.18(14) . . ?
C36 Na2 C22 126.65(14) . . ?
C20 Na2 C22 50.18(13) . . ?
C37 Na2 C22 147.13(14) . . ?
C19 Na2 C22 48.68(12) . . ?
C35 Na2 C22 129.63(14) . . ?
C21 Na2 C22 30.33(13) . . ?
C36 Na2 C38 50.56(12) . . ?
C20 Na2 C38 132.60(14) . . ?
C37 Na2 C38 30.43(12) . . ?
C19 Na2 C38 133.10(13) . . ?
C35 Na2 C38 48.52(12) . . ?
C21 Na2 C38 152.07(14) . . ?
C22 Na2 C38 177.19(15) . . ?
C36 Na2 N2 126.39(13) . . ?
C20 Na2 N2 50.82(12) . . ?
C37 Na2 N2 127.67(13) . . ?
C19 Na2 N2 29.83(11) . . ?
C35 Na2 N2 147.98(13) . . ?
C21 Na2 N2 50.58(12) . . ?
C22 Na2 N2 29.62(11) . . ?
C38 Na2 N2 150.38(13) . . ?
C36 Na2 N5 50.83(11) . . ?
C20 Na2 N5 131.94(13) . . ?
C37 Na2 N5 50.48(11) . . ?
C19 Na2 N5 152.66(13) . . ?
C35 Na2 N5 29.52(10) . . ?
C21 Na2 N5 131.17(13) . . ?
C22 Na2 N5 150.46(13) . . ?
C38 Na2 N5 29.26(10) . . ?
N2 Na2 N5 177.19(13) . . ?
O1 Na3 N5 92.56(12) . . ?
O1 Na3 N6 101.27(13) . . ?
N5 Na3 N6 166.16(14) . . ?
O1 Na3 C47 101.43(14) . . ?
N5 Na3 C47 86.70(12) . . ?
N6 Na3 C47 90.29(12) . . ?
O1 Na3 C63 104.85(14) . . ?
N5 Na3 C63 90.25(11) . . ?
N6 Na3 C63 86.47(12) . . ?
C47 Na3 C63 153.65(14) . . ?
O1 Na3 C62 112.83(13) . . ?
N5 Na3 C62 63.96(11) . . ?
N6 Na3 C62 109.97(12) . . ?
C47 Na3 C62 134.80(13) . . ?
C63 Na3 C62 27.80(11) . . ?
O1 Na3 C46 113.83(14) . . ?
N5 Na3 C46 110.11(12) . . ?
N6 Na3 C46 64.03(11) . . ?
C47 Na3 C46 27.80(11) . . ?
C63 Na3 C46 134.62(12) . . ?
C62 Na3 C46 133.18(12) . . ?
O1 Na3 C58 119.63(14) . . ?
N5 Na3 C58 110.61(12) . . ?
N6 Na3 C58 62.58(11) . . ?
C47 Na3 C58 133.49(13) . . ?
C63 Na3 C58 27.03(10) . . ?
C62 Na3 C58 47.43(10) . . ?
C46 Na3 C58 108.87(12) . . ?
O1 Na3 C42 112.88(13) . . ?
N5 Na3 C42 62.95(11) . . ?
N6 Na3 C42 110.48(12) . . ?
C47 Na3 C42 26.88(11) . . ?
C63 Na3 C42 133.69(13) . . ?
C62 Na3 C42 109.18(11) . . ?
C46 Na3 C42 47.21(10) . . ?
C58 Na3 C42 127.42(13) . . ?
C1 N1 C4 106.1(3) . . ?
C1 N1 Na5 124.4(3) . . ?
C4 N1 Na5 129.5(3) . . ?
C1 N1 Na1 122.4(3) . . ?
C4 N1 Na1 121.6(3) . . ?
C1 N1 Na4 76.5(2) . 3 ?
C4 N1 Na4 76.9(2) . 3 ?
Na1 N1 Na4 140.68(15) . 3 ?
C1 N1 Na6 67.0(3) . 3 ?
C4 N1 Na6 67.2(3) . 3 ?
Na5 N1 Na6 128.5(3) . 3 ?
C19 N2 C22 105.5(3) . . ?
C19 N2 Na1 118.0(2) . . ?
C22 N2 Na1 118.5(2) . . ?
C19 N2 Na5 126.3(3) . . ?
C22 N2 Na5 126.8(3) . . ?
C19 N2 Na2 72.0(2) . . ?
C22 N2 Na2 74.5(2) . . ?
Na1 N2 Na2 156.86(16) . . ?
Na5 N2 Na2 128.3(2) . . ?
C35 N5 C38 106.3(3) . . ?
C35 N5 Na3 122.6(2) . . ?
C38 N5 Na3 126.2(2) . . ?
C35 N5 Na2 71.5(2) . . ?
C38 N5 Na2 74.3(2) . . ?
Na3 N5 Na2 138.96(14) . . ?
C54 N6 C51 105.1(3) . . ?
C54 N6 Na3 126.3(3) . . ?
C51 N6 Na3 122.5(3) . . ?
C54 N6 Na6 75.1(3) . . ?
C51 N6 Na6 75.2(3) . . ?
Na3 N6 Na6 136.5(2) . . ?
C70 O1 C67 109.5(5) . . ?
C67 O1 C70A 101.9(6) . . ?
C70 O1 Na3 117.1(4) . . ?
C67 O1 Na3 129.9(3) . . ?
C70A O1 Na3 127.5(5) . . ?
N1 C1 C2 110.7(3) . . ?
N1 C1 C32 121.1(3) . . ?
C2 C1 C32 128.2(4) . . ?
N1 C1 Na4 74.1(2) . 3 ?
C2 C1 Na4 78.1(3) . 3 ?
C32 C1 Na4 116.1(3) . 3 ?
N1 C1 Na6 85.8(3) . 3 ?
C2 C1 Na6 58.8(3) . 3 ?
C32 C1 Na6 123.6(3) . 3 ?
C1 C2 C3 106.3(4) . . ?
C1 C2 Na6 91.4(4) . 3 ?
C3 C2 Na6 72.7(3) . 3 ?
C1 C2 Na4 73.0(2) . 3 ?
C3 C2 Na4 75.5(3) . 3 ?
C1 C2 H2 126.8 . . ?
C3 C2 H2 126.8 . . ?
Na6 C2 H2 103.2 3 . ?
Na4 C2 H2 116.9 3 . ?
C4 C3 C2 106.9(3) . . ?
C4 C3 Na6 91.4(3) . 3 ?
C2 C3 Na6 72.8(3) . 3 ?
C4 C3 Na4 73.2(2) . 3 ?
C2 C3 Na4 75.3(3) . 3 ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
Na6 C3 H3 103.2 3 . ?
Na4 C3 H3 117.1 3 . ?
N1 C4 C3 109.9(3) . . ?
N1 C4 C5 121.7(3) . . ?
C3 C4 C5 128.3(3) . . ?
N1 C4 Na4 73.9(2) . 3 ?
C3 C4 Na4 77.8(3) . 3 ?
C5 C4 Na4 114.0(2) . 3 ?
N1 C4 Na6 85.7(3) . 3 ?
C3 C4 Na6 58.7(3) . 3 ?
C5 C4 Na6 121.2(3) . 3 ?
C4 C5 C10 109.2(3) . . ?
C4 C5 C9 109.5(3) . . ?
C10 C5 C9 111.5(3) . . ?
C4 C5 C6 110.1(3) . . ?
C10 C5 C6 109.7(3) . . ?
C9 C5 C6 106.7(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 117.7(4) . . ?
C11 C10 C5 119.1(3) . . ?
C15 C10 C5 123.1(3) . . ?
C11 C10 Na1 86.0(2) . . ?
C15 C10 Na1 69.8(2) . . ?
C5 C10 Na1 110.3(2) . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 Na1 81.6(3) . . ?
C10 C11 Na1 67.2(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
Na1 C11 H11 122.5 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 Na1 83.3(3) . . ?
C14 C13 Na1 66.3(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
Na1 C13 H13 121.4 . . ?
C13 C14 C15 118.3(4) . . ?
C13 C14 C16 118.8(4) . . ?
C15 C14 C16 122.8(3) . . ?
C13 C14 Na1 86.6(3) . . ?
C15 C14 Na1 71.9(2) . . ?
C16 C14 Na1 107.8(2) . . ?
C14 C15 C10 122.5(4) . . ?
C14 C15 Na1 78.9(2) . . ?
C10 C15 Na1 81.3(2) . . ?
C14 C15 Na5 93.2(3) . . ?
C10 C15 Na5 91.4(3) . . ?
C14 C15 H15 118.5 . . ?
C10 C15 H15 118.5 . . ?
Na1 C15 H15 118.5 . . ?
C19 C16 C17 110.1(3) . . ?
C19 C16 C14 106.8(3) . . ?
C17 C16 C14 111.9(3) . . ?
C19 C16 C18 110.0(3) . . ?
C17 C16 C18 108.5(3) . . ?
C14 C16 C18 109.6(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C20 111.1(3) . . ?
N2 C19 C16 118.8(3) . . ?
C20 C19 C16 130.1(4) . . ?
N2 C19 Na2 78.2(2) . . ?
C20 C19 Na2 73.4(2) . . ?
C16 C19 Na2 116.6(2) . . ?
C19 C20 C21 106.4(4) . . ?
C19 C20 Na2 75.8(2) . . ?
C21 C20 Na2 75.9(2) . . ?
C19 C20 H20 125.9 . . ?
C21 C20 H20 125.9 . . ?
Na2 C20 H20 125.9 . . ?
C22 C21 C20 106.1(4) . . ?
C22 C21 Na2 76.9(2) . . ?
C20 C21 Na2 72.9(2) . . ?
C22 C21 H21 126.2 . . ?
C20 C21 H21 126.2 . . ?
Na2 C21 H21 126.2 . . ?
N2 C22 C21 110.8(4) . . ?
N2 C22 C23 120.0(4) . . ?
C21 C22 C23 129.2(4) . . ?
N2 C22 Na2 75.8(2) . . ?
C21 C22 Na2 72.8(2) . . ?
C23 C22 Na2 119.2(3) . . ?
C22 C23 C24 109.7(3) . . ?
C22 C23 C26 107.1(3) . . ?
C24 C23 C26 111.8(3) . . ?
C22 C23 C25 110.8(4) . . ?
C24 C23 C25 108.4(4) . . ?
C26 C23 C25 109.1(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 118.2(4) . . ?
C27 C26 C23 118.8(4) . . ?
C31 C26 C23 122.8(3) . . ?
C27 C26 Na1 82.3(2) . . ?
C31 C26 Na1 73.2(2) . . ?
C23 C26 Na1 110.2(2) . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 Na1 70.1(2) . . ?
C28 C27 Na1 81.1(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
Na1 C27 H27 120.0 . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 Na1 74.4(2) . . ?
C27 C28 Na1 72.3(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
Na1 C28 H28 125.3 . . ?
C28 C29 C30 121.3(4) . . ?
C28 C29 Na1 79.2(2) . . ?
C30 C29 Na1 69.9(2) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
Na1 C29 H29 122.8 . . ?
C29 C30 C31 117.2(4) . . ?
C29 C30 C32 119.6(4) . . ?
C31 C30 C32 123.0(4) . . ?
C29 C30 Na1 82.7(2) . . ?
C31 C30 Na1 71.7(2) . . ?
C32 C30 Na1 111.3(2) . . ?
C29 C30 Na5 106.4(3) . . ?
C31 C30 Na5 64.9(2) . . ?
C32 C30 Na5 94.8(3) . . ?
C26 C31 C30 122.1(4) . . ?
C26 C31 Na5 93.6(3) . . ?
C30 C31 Na5 87.3(3) . . ?
C26 C31 Na1 77.4(2) . . ?
C30 C31 Na1 79.2(2) . . ?
C26 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
Na1 C31 H31 118.9 . . ?
C30 C32 C1 106.8(3) . . ?
C30 C32 C34 112.8(3) . . ?
C1 C32 C34 110.1(3) . . ?
C30 C32 C33 109.5(3) . . ?
C1 C32 C33 110.0(3) . . ?
C34 C32 C33 107.7(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 C36 110.9(3) . . ?
N5 C35 C64 120.2(3) . . ?
C36 C35 C64 128.3(3) . . ?
N5 C35 Na2 79.0(2) . . ?
C36 C35 Na2 71.6(2) . . ?
C64 C35 Na2 124.1(2) . . ?
C35 C36 C37 106.1(3) . . ?
C35 C36 Na2 77.4(2) . . ?
C37 C36 Na2 75.8(2) . . ?
C35 C36 H36 125.8 . . ?
C37 C36 H36 125.8 . . ?
Na2 C36 H36 125.8 . . ?
C38 C37 C36 105.9(3) . . ?
C38 C37 Na2 78.4(2) . . ?
C36 C37 Na2 72.3(2) . . ?
C38 C37 H37 126.2 . . ?
C36 C37 H37 126.2 . . ?
Na2 C37 H37 126.2 . . ?
N5 C38 C37 110.8(3) . . ?
N5 C38 C39 120.3(3) . . ?
C37 C38 C39 128.9(3) . . ?
N5 C38 Na2 76.5(2) . . ?
C37 C38 Na2 71.1(2) . . ?
C39 C38 Na2 120.9(2) . . ?
C38 C39 C40 110.4(3) . . ?
C38 C39 C41 110.0(3) . . ?
C40 C39 C41 108.4(3) . . ?
C38 C39 C42 107.3(3) . . ?
C40 C39 C42 108.7(3) . . ?
C41 C39 C42 112.0(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 118.9(4) . . ?
C43 C42 C39 119.4(3) . . ?
C47 C42 C39 121.6(3) . . ?
C43 C42 Na3 104.9(3) . . ?
C47 C42 Na3 61.6(2) . . ?
C39 C42 Na3 100.0(2) . . ?
C42 C43 C44 120.1(4) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 121.3(4) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C45 C46 C47 117.9(4) . . ?
C45 C46 C48 119.3(4) . . ?
C47 C46 C48 122.7(4) . . ?
C45 C46 Na3 105.2(3) . . ?
C47 C46 Na3 64.1(2) . . ?
C48 C46 Na3 96.9(2) . . ?
C42 C47 C46 121.4(4) . . ?
C42 C47 Na3 91.5(2) . . ?
C46 C47 Na3 88.1(2) . . ?
C42 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
Na3 C47 H47 90.3 . . ?
C49 C48 C51 110.6(3) . . ?
C49 C48 C50 108.1(4) . . ?
C51 C48 C50 110.3(3) . . ?
C49 C48 C46 112.3(3) . . ?
C51 C48 C46 106.0(3) . . ?
C50 C48 C46 109.6(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N6 C51 C52 111.4(3) . . ?
N6 C51 C48 119.3(3) . . ?
C52 C51 C48 128.8(4) . . ?
N6 C51 Na6 74.4(3) . . ?
C52 C51 Na6 76.7(3) . . ?
C48 C51 Na6 122.5(3) . . ?
N6 C51 Na4 87.1(2) . . ?
C52 C51 Na4 60.7(2) . . ?
C48 C51 Na4 126.2(2) . . ?
C51 C52 C53 106.0(3) . . ?
C51 C52 Na4 92.2(3) . . ?
C53 C52 Na4 74.2(2) . . ?
C51 C52 Na6 73.0(3) . . ?
C53 C52 Na6 74.4(3) . . ?
C51 C52 H52 123.7 . . ?
C53 C52 H52 123.7 . . ?
Na4 C52 H52 123.7 . . ?
C54 C53 C52 106.1(3) . . ?
C54 C53 Na4 92.3(3) . . ?
C52 C53 Na4 74.7(2) . . ?
C54 C53 Na6 73.1(3) . . ?
C52 C53 Na6 74.9(3) . . ?
C54 C53 H53 123.5 . . ?
C52 C53 H53 123.5 . . ?
Na4 C53 H53 123.5 . . ?
N6 C54 C53 111.4(3) . . ?
N6 C54 C55 119.8(3) . . ?
C53 C54 C55 128.7(4) . . ?
N6 C54 Na6 74.5(3) . . ?
C53 C54 Na6 76.5(3) . . ?
C55 C54 Na6 119.4(3) . . ?
N6 C54 Na4 87.3(2) . . ?
C53 C54 Na4 60.5(2) . . ?
C55 C54 Na4 123.0(3) . . ?
C57 C55 C58 113.0(4) . . ?
C57 C55 C54 110.1(4) . . ?
C58 C55 C54 107.4(3) . . ?
C57 C55 C56 107.5(4) . . ?
C58 C55 C56 108.7(4) . . ?
C54 C55 C56 110.2(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C63 118.0(4) . . ?
C59 C58 C55 119.4(4) . . ?
C63 C58 C55 122.3(4) . . ?
C59 C58 Na3 100.9(2) . . ?
C63 C58 Na3 62.7(2) . . ?
C55 C58 Na3 100.9(2) . . ?
C58 C59 C60 121.2(4) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C61 C60 C59 119.2(4) . . ?
C61 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C62 C61 C60 121.6(4) . . ?
C62 C61 H61 119.2 . . ?
C60 C61 H61 119.2 . . ?
C61 C62 C63 118.2(3) . . ?
C61 C62 C64 118.8(3) . . ?
C63 C62 C64 122.8(3) . . ?
C61 C62 Na3 101.8(2) . . ?
C63 C62 Na3 66.2(2) . . ?
C64 C62 Na3 97.8(2) . . ?
C62 C63 C58 121.7(4) . . ?
C62 C63 Na3 86.0(2) . . ?
C58 C63 Na3 90.3(2) . . ?
C62 C63 H63 116.7 . . ?
C58 C63 H63 116.7 . . ?
Na3 C63 H63 116.7 . . ?
C65 C64 C35 110.8(3) . . ?
C65 C64 C66 109.0(3) . . ?
C35 C64 C66 110.4(3) . . ?
C65 C64 C62 108.8(3) . . ?
C35 C64 C62 105.4(3) . . ?
C66 C64 C62 112.4(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O1 C67 C68 106.7(6) . . ?
O1 C67 C68A 101.6(7) . . ?
O1 C67 H67A 110.4 . . ?
C68 C67 H67A 110.4 . . ?
O1 C67 H67B 110.4 . . ?
C68 C67 H67B 110.4 . . ?
H67A C67 H67B 108.6 . . ?
O2 C71 C72 106.0(7) . . ?
O2 C71 H71A 110.5 . . ?
C72 C71 H71A 110.5 . . ?
O2 C71 H71B 110.5 . . ?
C72 C71 H71B 110.5 . . ?
H71A C71 H71B 108.7 . . ?
C73 C72 C71 101.7(7) . . ?
C73 C72 H72A 111.4 . . ?
C71 C72 H72A 111.4 . . ?
C73 C72 H72B 111.4 . . ?
C71 C72 H72B 111.4 . . ?
H72A C72 H72B 109.3 . . ?
C74 C73 C72 104.9(6) . . ?
C74 C73 H73A 110.8 . . ?
C72 C73 H73A 110.8 . . ?
C74 C73 H73B 110.8 . . ?
C72 C73 H73B 110.8 . . ?
H73A C73 H73B 108.8 . . ?
O2 C74 C73 107.5(6) . . ?
O2 C74 H74A 110.2 . . ?
C73 C74 H74A 110.2 . . ?
O2 C74 H74B 110.2 . . ?
C73 C74 H74B 110.2 . . ?
H74A C74 H74B 108.5 . . ?
C67 C68 C69 102.8(8) . . ?
C67 C68 H68A 111.2 . . ?
C69 C68 H68A 111.2 . . ?
C67 C68 H68B 111.2 . . ?
C69 C68 H68B 111.2 . . ?
H68A C68 H68B 109.1 . . ?
C70 C69 C68 103.5(8) . . ?
C70 C69 H69A 111.1 . . ?
C68 C69 H69A 111.1 . . ?
C70 C69 H69B 111.1 . . ?
C68 C69 H69B 111.1 . . ?
H69A C69 H69B 109.0 . . ?
O1 C70 C69 102.4(7) . . ?
O1 C70 H70A 111.3 . . ?
C69 C70 H70A 111.3 . . ?
O1 C70 H70B 111.3 . . ?
C69 C70 H70B 111.3 . . ?
H70A C70 H70B 109.2 . . ?
C67 C68A C69A 106.2(11) . . ?
C67 C68A H68C 110.5 . . ?
C69A C68A H68C 110.5 . . ?
C67 C68A H68D 110.5 . . ?
C69A C68A H68D 110.5 . . ?
H68C C68A H68D 108.7 . . ?
C70A C69A C68A 101.6(11) . . ?
C70A C69A H69C 111.4 . . ?
C68A C69A H69C 111.4 . . ?
C70A C69A H69D 111.4 . . ?
C68A C69A H69D 111.4 . . ?
H69C C69A H69D 109.3 . . ?
O1 C70A C69A 101.6(9) . . ?
O1 C70A H70C 111.5 . . ?
C69A C70A H70C 111.5 . . ?
O1 C70A H70D 111.5 . . ?
C69A C70A H70D 111.5 . . ?
H70C C70A H70D 109.3 . . ?
O1S C1S C2S 102.5(8) . . ?
O1S C1S H1S1 111.3 . . ?
C2S C1S H1S1 111.3 . . ?
O1S C1S H1S2 111.3 . . ?
C2S C1S H1S2 111.3 . . ?
H1S1 C1S H1S2 109.2 . . ?
O1S C4S C3S 102.9(8) . . ?
O1S C4S H4S1 111.2 . . ?
C3S C4S H4S1 111.2 . . ?
O1S C4S H4S2 111.2 . . ?
C3S C4S H4S2 111.2 . . ?
H4S1 C4S H4S2 109.1 . . ?
C1S O1S C4S 109.1(8) . . ?
C2S C3S C4S 105.0(9) . . ?
C2S C3S H3S1 110.8 . . ?
C4S C3S H3S1 110.8 . . ?
C2S C3S H3S2 110.8 . . ?
C4S C3S H3S2 110.8 . . ?
H3S1 C3S H3S2 108.8 . . ?
C1S C2S C3S 105.1(9) . . ?
C1S C2S H2S1 110.7 . . ?
C3S C2S H2S1 110.7 . . ?
C1S C2S H2S2 110.7 . . ?
C3S C2S H2S2 110.7 . . ?
H2S1 C2S H2S2 108.8 . . ?
C7S O2S C10S 112.5(10) . . ?
O2S C7S C8S 104.2(10) . . ?
O2S C7S H7S1 110.9 . . ?
C8S C7S H7S1 110.9 . . ?
O2S C7S H7S2 110.9 . . ?
C8S C7S H7S2 110.9 . . ?
H7S1 C7S H7S2 108.9 . . ?
O2S C10S C9S 108.2(10) . . ?
O2S C10S H10A 110.1 . . ?
C9S C10S H10A 110.1 . . ?
O2S C10S H10B 110.1 . . ?
C9S C10S H10B 110.1 . . ?
H10A C10S H10B 108.4 . . ?
C10S C9S C8S 100.7(10) . . ?
C10S C9S H9S1 111.6 . . ?
C8S C9S H9S1 111.6 . . ?
C10S C9S H9S2 111.6 . . ?
C8S C9S H9S2 111.6 . . ?
H9S1 C9S H9S2 109.4 . . ?
C7S C8S C9S 112.5(10) . . ?
C7S C8S H8S1 109.1 . . ?
C9S C8S H8S1 109.1 . . ?
C7S C8S H8S2 109.1 . . ?
C9S C8S H8S2 109.1 . . ?
H8S1 C8S H8S2 107.8 . . ?
C14S O3S C11S 117.1(18) . . ?
O3S C11S C12S 109.6(19) . . ?
O3S C11S H11A 109.8 . . ?
C12S C11S H11A 109.8 . . ?
O3S C11S H11B 109.8 . . ?
C12S C11S H11B 109.8 . . ?
H11A C11S H11B 108.2 . . ?
C11S C12S C13S 97(2) . . ?
C11S C12S H12A 112.3 . . ?
C13S C12S H12A 112.3 . . ?
C11S C12S H12B 112.3 . . ?
C13S C12S H12B 112.3 . . ?
H12A C12S H12B 109.9 . . ?
O3S C14S C13S 95.1(17) . . ?
O3S C14S H14A 112.7 . . ?
C13S C14S H14A 112.7 . . ?
O3S C14S H14B 112.7 . . ?
C13S C14S H14B 112.7 . . ?
H14A C14S H14B 110.2 . . ?
C12S C13S C14S 117(2) . . ?
C12S C13S H13A 108.1 . . ?
C14S C13S H13A 108.1 . . ?
C12S C13S H13B 108.1 . . ?
C14S C13S H13B 108.1 . . ?
H13A C13S H13B 107.3 . . ?
O4S C15S C16S 99.3(15) . . ?
O4S C15S H15A 111.9 . . ?
C16S C15S H15A 111.9 . . ?
O4S C15S H15B 111.9 . . ?
C16S C15S H15B 111.9 . . ?
H15A C15S H15B 109.6 . . ?
O4S C18S C17S 102(2) . . ?
O4S C18S H18D 111.4 . . ?
C17S C18S H18D 111.4 . . ?
O4S C18S H18E 111.4 . . ?
C17S C18S H18E 111.4 . . ?
H18D C18S H18E 109.2 . . ?
C18S C17S C16S 98.5(15) . . ?
C18S C17S H17D 112.1 . . ?
C16S C17S H17D 112.1 . . ?
C18S C17S H17E 112.1 . . ?
C16S C17S H17E 112.1 . . ?
H17D C17S H17E 109.7 . . ?
C17S C16S C15S 97.6(15) . . ?
C17S C16S H16A 112.2 . . ?
C15S C16S H16A 112.2 . . ?
C17S C16S H16B 112.2 . . ?
C15S C16S H16B 112.2 . . ?
H16A C16S H16B 109.8 . . ?
C15S O4S C18S 112(2) . . ?
N1 Na5 N2 154.7(4) . . ?
N1 Na5 O2A 100.4(6) . 3 ?
N2 Na5 O2A 104.8(6) . 3 ?
N1 Na5 C31 91.0(3) . . ?
N2 Na5 C31 84.6(2) . . ?
O2A Na5 C31 104.8(8) 3 . ?
N1 Na5 C15 87.0(3) . . ?
N2 Na5 C15 84.6(2) . . ?
O2A Na5 C15 104.9(8) 3 . ?
C31 Na5 C15 150.1(3) . . ?
N1 Na5 C30 64.0(2) . . ?
N2 Na5 C30 106.5(3) . . ?
O2A Na5 C30 114.1(8) 3 . ?
C31 Na5 C30 27.78(13) . . ?
C15 Na5 C30 134.4(3) . . ?
C3 Na6 C2 34.48(18) 3_445 3_445 ?
C3 Na6 N6 122.2(4) 3_445 . ?
C2 Na6 N6 124.1(4) 3_445 . ?
C3 Na6 C54 145.6(4) 3_445 . ?
C2 Na6 C54 127.5(4) 3_445 . ?
N6 Na6 C54 30.37(15) . . ?
C3 Na6 C51 122.6(4) 3_445 . ?
C2 Na6 C51 144.6(4) 3_445 . ?
N6 Na6 C51 30.44(14) . . ?
C54 Na6 C51 49.15(19) . . ?
C3 Na6 C53 172.5(4) 3_445 . ?
C2 Na6 C53 149.8(4) 3_445 . ?
N6 Na6 C53 51.10(19) . . ?
C54 Na6 C53 30.38(15) . . ?
C51 Na6 C53 50.01(19) . . ?
C3 Na6 C52 144.0(4) 3_445 . ?
C2 Na6 C52 174.8(4) 3_445 . ?
N6 Na6 C52 51.10(19) . . ?
C54 Na6 C52 50.05(19) . . ?
C51 Na6 C52 30.31(15) . . ?
C53 Na6 C52 30.76(16) . . ?
C3 Na6 C1 50.6(2) 3_445 3_445 ?
C2 Na6 C1 29.80(16) 3_445 3_445 ?
N6 Na6 C1 149.1(4) . 3_445 ?
C54 Na6 C1 135.1(4) . 3_445 ?
C51 Na6 C1 173.2(4) . 3_445 ?
C53 Na6 C1 136.7(4) . 3_445 ?
C52 Na6 C1 155.4(4) . 3_445 ?
C3 Na6 C4 29.96(16) 3_445 3_445 ?
C2 Na6 C4 50.9(2) 3_445 3_445 ?
N6 Na6 C4 145.1(4) . 3_445 ?
C54 Na6 C4 175.0(4) . 3_445 ?
C51 Na6 C4 128.6(3) . 3_445 ?
C53 Na6 C4 153.4(4) . 3_445 ?
C52 Na6 C4 131.0(4) . 3_445 ?
C1 Na6 C4 46.63(17) 3_445 3_445 ?
C3 Na6 N1 48.00(19) 3_445 3_445 ?
C2 Na6 N1 48.07(19) 3_445 3_445 ?
N6 Na6 N1 170.1(4) . 3_445 ?
C54 Na6 N1 156.8(4) . 3_445 ?
C51 Na6 N1 151.0(4) . 3_445 ?
C53 Na6 N1 138.8(4) . 3_445 ?
C52 Na6 N1 136.4(4) . 3_445 ?
C1 Na6 N1 27.14(13) 3_445 3_445 ?
C4 Na6 N1 27.15(13) 3_445 3_445 ?
O2A C74A C73A 100(3) . . ?
O2A C74A H74C 111.8 . . ?
C73A C74A H74C 111.8 . . ?
O2A C74A H74D 111.8 . . ?
C73A C74A H74D 111.8 . . ?
H74C C74A H74D 109.6 . . ?
C74A O2A C71A 106(3) . . ?
C74A O2A Na5 123.8(19) . 3_445 ?
C71A O2A Na5 125(2) . 3_445 ?
O2A C71A C72A 99(3) . . ?
O2A C71A H71C 111.9 . . ?
C72A C71A H71C 111.9 . . ?
O2A C71A H71D 111.9 . . ?
C72A C71A H71D 111.9 . . ?
H71C C71A H71D 109.6 . . ?
C71A C72A C73A 96(3) . . ?
C71A C72A H72C 112.6 . . ?
C73A C72A H72C 112.6 . . ?
C71A C72A H72D 112.6 . . ?
C73A C72A H72D 112.6 . . ?
H72C C72A H72D 110.1 . . ?
C74A C73A C72A 108(3) . . ?
C74A C73A H73C 110.0 . . ?
C72A C73A H73C 110.0 . . ?
C74A C73A H73D 110.0 . . ?
C72A C73A H73D 110.0 . . ?
H73C C73A H73D 108.4 . . ?

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
C4 N1 C1 C2 -1.5(5) . . . . ?
Na5 N1 C1 C2 176.4(4) . . . . ?
Na1 N1 C1 C2 -147.5(3) . . . . ?
Na4 N1 C1 C2 70.3(3) 3 . . . ?
Na6 N1 C1 C2 54.4(3) 3 . . . ?
C4 N1 C1 C32 176.9(4) . . . . ?
Na5 N1 C1 C32 -5.2(6) . . . . ?
Na1 N1 C1 C32 30.9(5) . . . . ?
Na4 N1 C1 C32 -111.3(4) 3 . . . ?
Na6 N1 C1 C32 -127.2(4) 3 . . . ?
C4 N1 C1 Na4 -71.8(3) . . . 3 ?
Na1 N1 C1 Na4 142.2(2) . . . 3 ?
C4 N1 C1 Na6 -55.9(3) . . . 3 ?
Na5 N1 C1 Na6 122.0(4) . . . 3 ?
N1 C1 C2 C3 1.0(5) . . . . ?
C32 C1 C2 C3 -177.3(4) . . . . ?
Na4 C1 C2 C3 68.8(3) 3 . . . ?
Na6 C1 C2 C3 72.4(4) 3 . . . ?
N1 C1 C2 Na6 -71.4(4) . . . 3 ?
C32 C1 C2 Na6 110.4(4) . . . 3 ?
N1 C1 C2 Na4 -67.8(3) . . . 3 ?
C32 C1 C2 Na4 114.0(4) . . . 3 ?
C1 C2 C3 C4 -0.1(5) . . . . ?
Na6 C2 C3 C4 86.1(4) 3 . . . ?
Na4 C2 C3 C4 67.0(3) 3 . . . ?
C1 C2 C3 Na6 -86.2(4) . . . 3 ?
C1 C2 C3 Na4 -67.1(3) . . . 3 ?
C1 N1 C4 C3 1.4(5) . . . . ?
Na5 N1 C4 C3 -176.3(4) . . . . ?
Na1 N1 C4 C3 147.8(3) . . . . ?
Na4 N1 C4 C3 -70.2(3) 3 . . . ?
Na6 N1 C4 C3 -54.4(3) 3 . . . ?
C1 N1 C4 C5 -179.8(3) . . . . ?
Na5 N1 C4 C5 2.4(6) . . . . ?
Na1 N1 C4 C5 -33.5(5) . . . . ?
Na4 N1 C4 C5 108.6(3) 3 . . . ?
Na6 N1 C4 C5 124.4(4) 3 . . . ?
C1 N1 C4 Na4 71.6(3) . . . 3 ?
Na1 N1 C4 Na4 -142.1(2) . . . 3 ?
C1 N1 C4 Na6 55.8(3) . . . 3 ?
Na5 N1 C4 Na6 -122.0(4) . . . 3 ?
C2 C3 C4 N1 -0.8(5) . . . . ?
Na6 C3 C4 N1 71.6(4) 3 . . . ?
Na4 C3 C4 N1 67.6(3) 3 . . . ?
C2 C3 C4 C5 -179.4(4) . . . . ?
Na6 C3 C4 C5 -107.0(4) 3 . . . ?
Na4 C3 C4 C5 -111.0(4) 3 . . . ?
C2 C3 C4 Na4 -68.4(3) . . . 3 ?
C2 C3 C4 Na6 -72.4(4) . . . 3 ?
N1 C4 C5 C10 40.5(5) . . . . ?
C3 C4 C5 C10 -141.0(4) . . . . ?
Na4 C4 C5 C10 125.8(3) 3 . . . ?
Na6 C4 C5 C10 146.2(3) 3 . . . ?
N1 C4 C5 C9 -81.8(4) . . . . ?
C3 C4 C5 C9 96.7(5) . . . . ?
Na4 C4 C5 C9 3.4(4) 3 . . . ?
Na6 C4 C5 C9 23.9(4) 3 . . . ?
N1 C4 C5 C6 161.0(4) . . . . ?
C3 C4 C5 C6 -20.5(6) . . . . ?
Na4 C4 C5 C6 -113.7(3) 3 . . . ?
Na6 C4 C5 C6 -93.3(4) 3 . . . ?
C4 C5 C10 C11 70.6(4) . . . . ?
C9 C5 C10 C11 -168.2(4) . . . . ?
C6 C5 C10 C11 -50.2(5) . . . . ?
C4 C5 C10 C15 -104.9(4) . . . . ?
C9 C5 C10 C15 16.3(5) . . . . ?
C6 C5 C10 C15 134.3(4) . . . . ?
C4 C5 C10 Na1 -26.4(3) . . . . ?
C9 C5 C10 Na1 94.8(3) . . . . ?
C6 C5 C10 Na1 -147.2(3) . . . . ?
C15 C10 C11 C12 0.1(6) . . . . ?
C5 C10 C11 C12 -175.6(4) . . . . ?
Na1 C10 C11 C12 -64.5(4) . . . . ?
C15 C10 C11 Na1 64.7(3) . . . . ?
C5 C10 C11 Na1 -111.1(3) . . . . ?
C10 C11 C12 C13 2.2(7) . . . . ?
Na1 C11 C12 C13 -55.1(4) . . . . ?
C11 C12 C13 C14 -1.6(7) . . . . ?
C11 C12 C13 Na1 55.9(4) . . . . ?
C12 C13 C14 C15 -1.2(6) . . . . ?
Na1 C13 C14 C15 -67.4(3) . . . . ?
C12 C13 C14 C16 174.6(4) . . . . ?
Na1 C13 C14 C16 108.5(3) . . . . ?
C12 C13 C14 Na1 66.1(4) . . . . ?
C13 C14 C15 C10 3.7(6) . . . . ?
C16 C14 C15 C10 -172.0(3) . . . . ?
Na1 C14 C15 C10 -72.1(3) . . . . ?
C13 C14 C15 Na1 75.8(3) . . . . ?
C16 C14 C15 Na1 -99.9(3) . . . . ?
C13 C14 C15 Na5 97.4(4) . . . . ?
C16 C14 C15 Na5 -78.3(4) . . . . ?
C11 C10 C15 C14 -3.1(6) . . . . ?
C5 C10 C15 C14 172.4(3) . . . . ?
Na1 C10 C15 C14 70.8(3) . . . . ?
C11 C10 C15 Na1 -73.9(3) . . . . ?
C5 C10 C15 Na1 101.6(3) . . . . ?
C11 C10 C15 Na5 -97.9(4) . . . . ?
C5 C10 C15 Na5 77.7(4) . . . . ?
C13 C14 C16 C19 -60.1(5) . . . . ?
C15 C14 C16 C19 115.5(4) . . . . ?
Na1 C14 C16 C19 35.9(3) . . . . ?
C13 C14 C16 C17 179.3(4) . . . . ?
C15 C14 C16 C17 -5.0(5) . . . . ?
Na1 C14 C16 C17 -84.6(3) . . . . ?
C13 C14 C16 C18 58.9(5) . . . . ?
C15 C14 C16 C18 -125.4(4) . . . . ?
Na1 C14 C16 C18 155.0(3) . . . . ?
C22 N2 C19 C20 -0.8(4) . . . . ?
Na1 N2 C19 C20 -135.9(3) . . . . ?
Na5 N2 C19 C20 -168.4(3) . . . . ?
Na2 N2 C19 C20 66.8(3) . . . . ?
C22 N2 C19 C16 178.4(3) . . . . ?
Na1 N2 C19 C16 43.2(4) . . . . ?
Na5 N2 C19 C16 10.7(5) . . . . ?
Na2 N2 C19 C16 -114.0(3) . . . . ?
C22 N2 C19 Na2 -67.6(3) . . . . ?
Na1 N2 C19 Na2 157.3(2) . . . . ?
Na5 N2 C19 Na2 124.8(3) . . . . ?
C17 C16 C19 N2 67.1(4) . . . . ?
C14 C16 C19 N2 -54.6(5) . . . . ?
C18 C16 C19 N2 -173.5(3) . . . . ?
C17 C16 C19 C20 -114.0(4) . . . . ?
C14 C16 C19 C20 124.3(4) . . . . ?
C18 C16 C19 C20 5.5(6) . . . . ?
C17 C16 C19 Na2 -23.7(4) . . . . ?
C14 C16 C19 Na2 -145.4(3) . . . . ?
C18 C16 C19 Na2 95.8(3) . . . . ?
N2 C19 C20 C21 0.4(4) . . . . ?
C16 C19 C20 C21 -178.6(4) . . . . ?
Na2 C19 C20 C21 70.3(3) . . . . ?
N2 C19 C20 Na2 -69.9(3) . . . . ?
C16 C19 C20 Na2 111.1(4) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
Na2 C20 C21 C22 70.4(3) . . . . ?
C19 C20 C21 Na2 -70.3(3) . . . . ?
C19 N2 C22 C21 0.8(4) . . . . ?
Na1 N2 C22 C21 135.7(3) . . . . ?
Na5 N2 C22 C21 168.4(3) . . . . ?
Na2 N2 C22 C21 -65.0(3) . . . . ?
C19 N2 C22 C23 -178.4(3) . . . . ?
Na1 N2 C22 C23 -43.5(5) . . . . ?
Na5 N2 C22 C23 -10.9(6) . . . . ?
Na2 N2 C22 C23 115.8(3) . . . . ?
C19 N2 C22 Na2 65.8(3) . . . . ?
Na1 N2 C22 Na2 -159.3(2) . . . . ?
Na5 N2 C22 Na2 -126.6(3) . . . . ?
C20 C21 C22 N2 -0.6(4) . . . . ?
Na2 C21 C22 N2 66.9(3) . . . . ?
C20 C21 C22 C23 178.6(4) . . . . ?
Na2 C21 C22 C23 -113.9(4) . . . . ?
C20 C21 C22 Na2 -67.5(3) . . . . ?
N2 C22 C23 C24 -72.4(5) . . . . ?
C21 C22 C23 C24 108.5(5) . . . . ?
Na2 C22 C23 C24 17.5(4) . . . . ?
N2 C22 C23 C26 49.1(5) . . . . ?
C21 C22 C23 C26 -130.0(4) . . . . ?
Na2 C22 C23 C26 139.0(3) . . . . ?
N2 C22 C23 C25 168.0(4) . . . . ?
C21 C22 C23 C25 -11.1(6) . . . . ?
Na2 C22 C23 C25 -102.0(4) . . . . ?
C22 C23 C26 C27 62.9(5) . . . . ?
C24 C23 C26 C27 -177.0(4) . . . . ?
C25 C23 C26 C27 -57.1(5) . . . . ?
C22 C23 C26 C31 -111.9(4) . . . . ?
C24 C23 C26 C31 8.3(5) . . . . ?
C25 C23 C26 C31 128.1(4) . . . . ?
C22 C23 C26 Na1 -29.3(4) . . . . ?
C24 C23 C26 Na1 90.8(3) . . . . ?
C25 C23 C26 Na1 -149.3(3) . . . . ?
C31 C26 C27 C28 0.1(6) . . . . ?
C23 C26 C27 C28 -174.9(4) . . . . ?
Na1 C26 C27 C28 -66.1(4) . . . . ?
C31 C26 C27 Na1 66.2(3) . . . . ?
C23 C26 C27 Na1 -108.9(3) . . . . ?
C26 C27 C28 C29 1.4(6) . . . . ?
Na1 C27 C28 C29 -59.0(4) . . . . ?
C26 C27 C28 Na1 60.4(3) . . . . ?
C27 C28 C29 C30 -0.4(6) . . . . ?
Na1 C28 C29 C30 -58.3(3) . . . . ?
C27 C28 C29 Na1 57.9(4) . . . . ?
C28 C29 C30 C31 -2.1(6) . . . . ?
Na1 C29 C30 C31 -65.0(3) . . . . ?
C28 C29 C30 C32 173.2(4) . . . . ?
Na1 C29 C30 C32 110.3(3) . . . . ?
C28 C29 C30 Na1 62.9(4) . . . . ?
C28 C29 C30 Na5 67.7(4) . . . . ?
C27 C26 C31 C30 -2.8(5) . . . . ?
C23 C26 C31 C30 172.1(3) . . . . ?
Na1 C26 C31 C30 68.5(3) . . . . ?
C27 C26 C31 Na5 -91.9(4) . . . . ?
C23 C26 C31 Na5 83.0(4) . . . . ?
C27 C26 C31 Na1 -71.2(3) . . . . ?
C23 C26 C31 Na1 103.6(3) . . . . ?
C29 C30 C31 C26 3.7(5) . . . . ?
C32 C30 C31 C26 -171.5(3) . . . . ?
Na1 C30 C31 C26 -67.6(3) . . . . ?
Na5 C30 C31 C26 -92.6(4) . . . . ?
C29 C30 C31 Na5 96.3(4) . . . . ?
C32 C30 C31 Na5 -78.9(4) . . . . ?
C29 C30 C31 Na1 71.3(3) . . . . ?
C32 C30 C31 Na1 -103.9(3) . . . . ?
C29 C30 C32 C1 -61.5(4) . . . . ?
C31 C30 C32 C1 113.6(4) . . . . ?
Na1 C30 C32 C1 32.2(4) . . . . ?
Na5 C30 C32 C1 50.5(3) . . . . ?
C29 C30 C32 C34 177.5(4) . . . . ?
C31 C30 C32 C34 -7.4(5) . . . . ?
Na1 C30 C32 C34 -88.8(3) . . . . ?
Na5 C30 C32 C34 -70.5(3) . . . . ?
C29 C30 C32 C33 57.6(5) . . . . ?
C31 C30 C32 C33 -127.3(4) . . . . ?
Na1 C30 C32 C33 151.3(3) . . . . ?
Na5 C30 C32 C33 169.6(3) . . . . ?
N1 C1 C32 C30 -42.8(5) . . . . ?
C2 C1 C32 C30 135.3(4) . . . . ?
Na4 C1 C32 C30 -129.4(3) 3 . . . ?
Na6 C1 C32 C30 -150.2(3) 3 . . . ?
N1 C1 C32 C34 79.9(5) . . . . ?
C2 C1 C32 C34 -102.0(5) . . . . ?
Na4 C1 C32 C34 -6.7(4) 3 . . . ?
Na6 C1 C32 C34 -27.5(5) 3 . . . ?
N1 C1 C32 C33 -161.6(4) . . . . ?
C2 C1 C32 C33 16.5(6) . . . . ?
Na4 C1 C32 C33 111.8(4) 3 . . . ?
Na6 C1 C32 C33 91.0(5) 3 . . . ?
C38 N5 C35 C36 1.4(4) . . . . ?
Na3 N5 C35 C36 157.9(2) . . . . ?
Na2 N5 C35 C36 -65.2(3) . . . . ?
C38 N5 C35 C64 -170.2(3) . . . . ?
Na3 N5 C35 C64 -13.8(4) . . . . ?
Na2 N5 C35 C64 123.1(3) . . . . ?
C38 N5 C35 Na2 66.7(2) . . . . ?
Na3 N5 C35 Na2 -136.9(2) . . . . ?
N5 C35 C36 C37 -1.0(4) . . . . ?
C64 C35 C36 C37 169.8(3) . . . . ?
Na2 C35 C36 C37 -70.9(3) . . . . ?
N5 C35 C36 Na2 69.9(3) . . . . ?
C64 C35 C36 Na2 -119.3(4) . . . . ?
C35 C36 C37 C38 0.1(4) . . . . ?
Na2 C36 C37 C38 -71.9(3) . . . . ?
C35 C36 C37 Na2 72.1(3) . . . . ?
C35 N5 C38 C37 -1.4(4) . . . . ?
Na3 N5 C38 C37 -156.7(3) . . . . ?
Na2 N5 C38 C37 63.5(3) . . . . ?
C35 N5 C38 C39 177.1(3) . . . . ?
Na3 N5 C38 C39 21.8(5) . . . . ?
Na2 N5 C38 C39 -118.1(3) . . . . ?
C35 N5 C38 Na2 -64.8(2) . . . . ?
Na3 N5 C38 Na2 139.9(2) . . . . ?
C36 C37 C38 N5 0.8(4) . . . . ?
Na2 C37 C38 N5 -66.8(3) . . . . ?
C36 C37 C38 C39 -177.5(4) . . . . ?
Na2 C37 C38 C39 114.9(4) . . . . ?
C36 C37 C38 Na2 67.6(3) . . . . ?
N5 C38 C39 C40 -171.0(3) . . . . ?
C37 C38 C39 C40 7.1(6) . . . . ?
Na2 C38 C39 C40 97.0(3) . . . . ?
N5 C38 C39 C41 69.3(4) . . . . ?
C37 C38 C39 C41 -112.5(4) . . . . ?
Na2 C38 C39 C41 -22.6(4) . . . . ?
N5 C38 C39 C42 -52.8(4) . . . . ?
C37 C38 C39 C42 125.4(4) . . . . ?
Na2 C38 C39 C42 -144.7(3) . . . . ?
C38 C39 C42 C43 -66.6(4) . . . . ?
C40 C39 C42 C43 52.7(5) . . . . ?
C41 C39 C42 C43 172.5(4) . . . . ?
C38 C39 C42 C47 109.5(4) . . . . ?
C40 C39 C42 C47 -131.1(4) . . . . ?
C41 C39 C42 C47 -11.3(5) . . . . ?
C38 C39 C42 Na3 46.8(3) . . . . ?
C40 C39 C42 Na3 166.2(3) . . . . ?
C41 C39 C42 Na3 -74.0(3) . . . . ?
C47 C42 C43 C44 -0.8(6) . . . . ?
C39 C42 C43 C44 175.5(4) . . . . ?
Na3 C42 C43 C44 64.7(5) . . . . ?
C42 C43 C44 C45 -1.3(8) . . . . ?
C43 C44 C45 C46 1.1(8) . . . . ?
C44 C45 C46 C47 1.3(6) . . . . ?
C44 C45 C46 C48 -174.1(4) . . . . ?
C44 C45 C46 Na3 -67.0(5) . . . . ?
C43 C42 C47 C46 3.2(6) . . . . ?
C39 C42 C47 C46 -173.0(3) . . . . ?
Na3 C42 C47 C46 -88.7(3) . . . . ?
C43 C42 C47 Na3 92.0(4) . . . . ?
C39 C42 C47 Na3 -84.2(3) . . . . ?
C45 C46 C47 C42 -3.5(6) . . . . ?
C48 C46 C47 C42 171.8(3) . . . . ?
Na3 C46 C47 C42 90.6(3) . . . . ?
C45 C46 C47 Na3 -94.1(3) . . . . ?
C48 C46 C47 Na3 81.1(3) . . . . ?
C45 C46 C48 C49 177.6(4) . . . . ?
C47 C46 C48 C49 2.5(5) . . . . ?
Na3 C46 C48 C49 66.0(3) . . . . ?
C45 C46 C48 C51 56.8(5) . . . . ?
C47 C46 C48 C51 -118.4(4) . . . . ?
Na3 C46 C48 C51 -54.9(3) . . . . ?
C45 C46 C48 C50 -62.3(5) . . . . ?
C47 C46 C48 C50 122.5(4) . . . . ?
Na3 C46 C48 C50 -174.0(3) . . . . ?
C54 N6 C51 C52 1.1(5) . . . . ?
Na3 N6 C51 C52 155.3(3) . . . . ?
Na6 N6 C51 C52 -68.6(4) . . . . ?
C54 N6 C51 C48 -171.5(3) . . . . ?
Na3 N6 C51 C48 -17.3(5) . . . . ?
Na6 N6 C51 C48 118.8(4) . . . . ?
C54 N6 C51 Na6 69.7(3) . . . . ?
Na3 N6 C51 Na6 -136.2(3) . . . . ?
C54 N6 C51 Na4 58.0(3) . . . . ?
Na3 N6 C51 Na4 -147.9(2) . . . . ?
C49 C48 C51 N6 -64.6(5) . . . . ?
C50 C48 C51 N6 175.9(4) . . . . ?
C46 C48 C51 N6 57.3(5) . . . . ?
C49 C48 C51 C52 124.2(4) . . . . ?
C50 C48 C51 C52 4.7(6) . . . . ?
C46 C48 C51 C52 -113.8(4) . . . . ?
C49 C48 C51 Na6 24.9(5) . . . . ?
C50 C48 C51 Na6 -94.6(4) . . . . ?
C46 C48 C51 Na6 146.8(4) . . . . ?
C49 C48 C51 Na4 45.2(4) . . . . ?
C50 C48 C51 Na4 -74.3(4) . . . . ?
C46 C48 C51 Na4 167.2(2) . . . . ?
N6 C51 C52 C53 -0.5(5) . . . . ?
C48 C51 C52 C53 171.2(4) . . . . ?
Na6 C51 C52 C53 -67.6(3) . . . . ?
Na4 C51 C52 C53 -74.2(3) . . . . ?
N6 C51 C52 Na4 73.6(3) . . . . ?
C48 C51 C52 Na4 -114.6(4) . . . . ?
N6 C51 C52 Na6 67.1(3) . . . . ?
C48 C51 C52 Na6 -121.2(5) . . . . ?
C51 C52 C53 C54 -0.3(4) . . . . ?
Na4 C52 C53 C54 -88.0(3) . . . . ?
Na6 C52 C53 C54 -66.9(3) . . . . ?
C51 C52 C53 Na4 87.7(3) . . . . ?
C51 C52 C53 Na6 66.6(3) . . . . ?
C51 N6 C54 C53 -1.3(5) . . . . ?
Na3 N6 C54 C53 -154.2(3) . . . . ?
Na6 N6 C54 C53 68.4(4) . . . . ?
C51 N6 C54 C55 175.0(4) . . . . ?
Na3 N6 C54 C55 22.1(5) . . . . ?
Na6 N6 C54 C55 -115.3(4) . . . . ?
C51 N6 C54 Na6 -69.7(3) . . . . ?
Na3 N6 C54 Na6 137.4(3) . . . . ?
C51 N6 C54 Na4 -58.0(3) . . . . ?
Na3 N6 C54 Na4 149.1(2) . . . . ?
C52 C53 C54 N6 1.0(5) . . . . ?
Na4 C53 C54 N6 -73.8(3) . . . . ?
Na6 C53 C54 N6 -67.2(4) . . . . ?
C52 C53 C54 C55 -174.8(4) . . . . ?
Na4 C53 C54 C55 110.4(4) . . . . ?
Na6 C53 C54 C55 117.0(5) . . . . ?
C52 C53 C54 Na6 68.1(3) . . . . ?
C52 C53 C54 Na4 74.8(3) . . . . ?
N6 C54 C55 C57 70.9(5) . . . . ?
C53 C54 C55 C57 -113.6(5) . . . . ?
Na6 C54 C55 C57 -17.3(5) . . . . ?
Na4 C54 C55 C57 -37.0(4) . . . . ?
N6 C54 C55 C58 -52.5(5) . . . . ?
C53 C54 C55 C58 123.0(4) . . . . ?
Na6 C54 C55 C58 -140.7(4) . . . . ?
Na4 C54 C55 C58 -160.4(3) . . . . ?
N6 C54 C55 C56 -170.7(4) . . . . ?
C53 C54 C55 C56 4.9(7) . . . . ?
Na6 C54 C55 C56 101.1(5) . . . . ?
Na4 C54 C55 C56 81.4(5) . . . . ?
C57 C55 C58 C59 175.9(4) . . . . ?
C54 C55 C58 C59 -62.5(5) . . . . ?
C56 C55 C58 C59 56.7(5) . . . . ?
C57 C55 C58 C63 -10.3(6) . . . . ?
C54 C55 C58 C63 111.3(4) . . . . ?
C56 C55 C58 C63 -129.5(4) . . . . ?
C57 C55 C58 Na3 -74.8(4) . . . . ?
C54 C55 C58 Na3 46.8(4) . . . . ?
C56 C55 C58 Na3 166.0(3) . . . . ?
C63 C58 C59 C60 0.1(6) . . . . ?
C55 C58 C59 C60 174.2(4) . . . . ?
Na3 C58 C59 C60 64.9(4) . . . . ?
C58 C59 C60 C61 -2.3(6) . . . . ?
C59 C60 C61 C62 1.8(6) . . . . ?
C60 C61 C62 C63 0.8(6) . . . . ?
C60 C61 C62 C64 -174.2(4) . . . . ?
C60 C61 C62 Na3 -68.3(4) . . . . ?
C61 C62 C63 C58 -3.1(5) . . . . ?
C64 C62 C63 C58 171.7(3) . . . . ?
Na3 C62 C63 C58 87.9(3) . . . . ?
C61 C62 C63 Na3 -91.0(3) . . . . ?
C64 C62 C63 Na3 83.8(3) . . . . ?
C59 C58 C63 C62 2.7(6) . . . . ?
C55 C58 C63 C62 -171.2(3) . . . . ?
Na3 C58 C63 C62 -85.5(3) . . . . ?
C59 C58 C63 Na3 88.1(3) . . . . ?
C55 C58 C63 Na3 -85.8(3) . . . . ?
N5 C35 C64 C65 171.6(3) . . . . ?
C36 C35 C64 C65 1.6(5) . . . . ?
Na2 C35 C64 C65 -91.1(3) . . . . ?
N5 C35 C64 C66 -67.6(4) . . . . ?
C36 C35 C64 C66 122.4(4) . . . . ?
Na2 C35 C64 C66 29.6(4) . . . . ?
N5 C35 C64 C62 54.0(4) . . . . ?
C36 C35 C64 C62 -116.0(4) . . . . ?
Na2 C35 C64 C62 151.3(2) . . . . ?
C61 C62 C64 C65 -64.8(4) . . . . ?
C63 C62 C64 C65 120.4(4) . . . . ?
Na3 C62 C64 C65 -172.9(3) . . . . ?
C61 C62 C64 C35 54.1(4) . . . . ?
C63 C62 C64 C35 -120.7(4) . . . . ?
Na3 C62 C64 C35 -54.0(3) . . . . ?
C61 C62 C64 C66 174.4(3) . . . . ?
C63 C62 C64 C66 -0.4(5) . . . . ?
Na3 C62 C64 C66 66.3(3) . . . . ?
C70 O1 C67 C68 -8.7(9) . . . . ?
Na3 O1 C67 C68 -166.4(6) . . . . ?
C70A O1 C67 C68A 46.7(10) . . . . ?
Na3 O1 C67 C68A -142.6(8) . . . . ?
C74 O2 C71 C72 21.0(10) . . . . ?
Na4 O2 C71 C72 -152.3(6) . . . . ?
O2 C71 C72 C73 -31.6(11) . . . . ?
C71 C72 C73 C74 30.5(11) . . . . ?
C71 O2 C74 C73 -1.1(11) . . . . ?
Na4 O2 C74 C73 172.2(6) . . . . ?
C72 C73 C74 O2 -19.2(12) . . . . ?
O1 C67 C68 C69 -15.8(10) . . . . ?
C67 C68 C69 C70 33.4(11) . . . . ?
C67 O1 C70 C69 29.7(10) . . . . ?
Na3 O1 C70 C69 -169.4(7) . . . . ?
C68 C69 C70 O1 -38.8(11) . . . . ?
O1 C67 C68A C69A -23.9(13) . . . . ?
C67 C68A C69A C70A -7.1(15) . . . . ?
C67 O1 C70A C69A -52.3(11) . . . . ?
Na3 O1 C70A C69A 136.6(9) . . . . ?
C68A C69A C70A O1 35.1(14) . . . . ?
C2S C1S O1S C4S -38.9(11) . . . . ?
C3S C4S O1S C1S 23.9(11) . . . . ?
O1S C4S C3S C2S 0.4(13) . . . . ?
O1S C1S C2S C3S 37.6(13) . . . . ?
C4S C3S C2S C1S -23.2(15) . . . . ?
C10S O2S C7S C8S -14.3(15) . . . . ?
C7S O2S C10S C9S 10.1(18) . . . . ?
O2S C10S C9S C8S -1.4(17) . . . . ?
O2S C7S C8S C9S 13.4(14) . . . . ?
C10S C9S C8S C7S -7.5(16) . . . . ?
C14S O3S C11S C12S -1(3) . . . . ?
O3S C11S C12S C13S 12(3) . . . . ?
C11S O3S C14S C13S -10(3) . . . . ?
C11S C12S C13S C14S -21(3) . . . . ?
O3S C14S C13S C12S 20(3) . . . . ?
O4S C18S C17S C16S -36(4) . . . . ?
C18S C17S C16S C15S 52(3) . . . . ?
O4S C15S C16S C17S -50(3) . . . . ?
C16S C15S O4S C18S 29(5) . . . . ?
C17S C18S O4S C15S 4(5) . . . . ?
C73A C74A O2A C71A -38(5) . . . . ?
C73A C74A O2A Na5 167(3) . . . 3_445 ?
C74A O2A C71A C72A 57(4) . . . . ?
Na5 O2A C71A C72A -148(3) 3_445 . . . ?
O2A C71A C72A C73A -48(4) . . . . ?
O2A C74A C73A C72A 5(6) . . . . ?
C71A C72A C73A C74A 27(6) . . . . ?

_refine_diff_density_max         0.853
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.053

_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_maf424_smart_sq
_database_code_depnum_ccdc_archive 'CCDC 1499381'
_audit_update_record             
;
2016-08-16 deposited with the CCDC.
2016-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C128 H144 N8 Na8'
_chemical_formula_sum            'C128 H144 N8 Na8'
_chemical_formula_weight         1978.42

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'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.8237(3)
_cell_length_b                   19.6671(3)
_cell_length_c                   32.4878(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12666.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    28970
_cell_measurement_theta_min      4.1040
_cell_measurement_theta_max      73.0140

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_F_000             4224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    0.698
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.82636
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69945
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.165
_diffrn_reflns_theta_max         69.995
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11993
_reflns_number_gt                9803
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;

_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXLE (Hubschle, Sheldrick and Dittrich)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
;Data was SQUEEZED (PLATON-2016 V170216) to remove 
the disordered density of solvent molecules
of crystallisation. The equivalent of 419 electrons were removed
from approximately 2600 A³ of unit cell space. This solvent
molecules were too disordered to be identified., SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²+6.3551P] 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         11993
_refine_ls_number_parameters     688
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1400
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.035
_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
Na1 Na 0.53605(4) 0.38601(4) 0.58909(2) 0.04515(19) Uani 1 1 d . . . . .
Na3 Na 0.75756(4) 0.16668(4) 0.78760(2) 0.0493(2) Uani 1 1 d . . . . .
N1 N 0.42032(8) 0.36165(9) 0.57230(5) 0.0464(4) Uani 1 1 d . . . . .
N2 N 0.64209(9) 0.36112(9) 0.62172(5) 0.0477(4) Uani 1 1 d . . . . .
Na2 Na 0.31762(4) 0.27658(4) 0.58394(2) 0.0532(2) Uani 1 1 d . . . . .
N3 N 0.75445(9) 0.18886(10) 0.71518(5) 0.0512(4) Uani 1 1 d . . . . .
N4 N 0.73171(7) 0.19596(8) 0.85779(5) 0.0413(3) Uani 1 1 d . . . . .
Na4 Na 0.71999(5) 0.27619(5) 0.66113(2) 0.0604(2) Uani 1 1 d . . . . .
C1 C 0.36930(10) 0.40120(11) 0.58754(6) 0.0493(5) Uani 1 1 d . . . . .
C2 C 0.31754(12) 0.40748(12) 0.55899(7) 0.0589(6) Uani 1 1 d . . . . .
H2 H 0.2765 0.4319 0.5623 0.071 Uiso 1 1 calc R U . . .
C3 C 0.33825(12) 0.37017(13) 0.52402(7) 0.0622(6) Uani 1 1 d . . . . .
H3 H 0.3137 0.3644 0.4992 0.075 Uiso 1 1 calc R U . . .
C4 C 0.40092(11) 0.34380(11) 0.53296(6) 0.0528(5) Uani 1 1 d D . . . .
C8 C 0.51760(11) 0.33647(10) 0.50717(5) 0.0461(5) Uani 1 1 d D . . . .
C9 C 0.57392(14) 0.30606(11) 0.52521(6) 0.0556(6) Uani 1 1 d . . . . .
H9 H 0.5710 0.2597 0.5333 0.067 Uiso 1 1 calc R U . . .
C10 C 0.63404(12) 0.34049(11) 0.53193(5) 0.0523(5) Uani 1 1 d D . . . .
C11 C 0.63893(10) 0.40692(11) 0.51780(6) 0.0461(5) Uani 1 1 d . . . . .
H11 H 0.6796 0.4317 0.5218 0.055 Uiso 1 1 calc R U . . .
C12 C 0.58513(9) 0.43740(10) 0.49790(5) 0.0402(4) Uani 1 1 d . . . . .
H12 H 0.5898 0.4822 0.4873 0.048 Uiso 1 1 calc R U . . .
C13 C 0.52456(9) 0.40323(10) 0.49334(5) 0.0396(4) Uani 1 1 d . . . . .
H13 H 0.4874 0.4255 0.4807 0.048 Uiso 1 1 calc R U . . .
C17 C 0.69775(12) 0.35165(12) 0.59681(6) 0.0582(6) Uani 1 1 d D . . . .
C18 C 0.75392(12) 0.38329(14) 0.61270(7) 0.0662(7) Uani 1 1 d . . . . .
H18 H 0.7982 0.3832 0.6015 0.079 Uiso 1 1 calc R U . . .
C19 C 0.73248(11) 0.41594(13) 0.64909(7) 0.0586(6) Uani 1 1 d . . . . .
H19 H 0.7595 0.4426 0.6671 0.070 Uiso 1 1 calc R U . . .
C20 C 0.66492(10) 0.40171(11) 0.65342(6) 0.0453(5) Uani 1 1 d . . . . .
C21 C 0.61589(10) 0.42806(10) 0.68586(5) 0.0453(4) Uani 1 1 d . . . . .
C22 C 0.65103(12) 0.47918(13) 0.71466(7) 0.0606(6) Uani 1 1 d . . . . .
H22A H 0.6187 0.4957 0.7352 0.091 Uiso 1 1 calc R U . . .
H22B H 0.6680 0.5176 0.6985 0.091 Uiso 1 1 calc R U . . .
H22C H 0.6887 0.4568 0.7287 0.091 Uiso 1 1 calc R U . . .
C23 C 0.59030(13) 0.36902(12) 0.71214(6) 0.0594(6) Uani 1 1 d . . . . .
H23A H 0.5574 0.3860 0.7322 0.089 Uiso 1 1 calc R U . . .
H23B H 0.6283 0.3481 0.7267 0.089 Uiso 1 1 calc R U . . .
H23C H 0.5688 0.3351 0.6944 0.089 Uiso 1 1 calc R U . . .
C24 C 0.55874(9) 0.46373(9) 0.66246(5) 0.0373(4) Uani 1 1 d . . . . .
C25 C 0.57413(9) 0.51920(9) 0.63783(6) 0.0412(4) Uani 1 1 d . . . . .
H25 H 0.6182 0.5381 0.6386 0.049 Uiso 1 1 calc R U . . .
C26 C 0.52583(10) 0.54707(10) 0.61227(6) 0.0441(4) Uani 1 1 d . . . . .
H26 H 0.5366 0.5858 0.5961 0.053 Uiso 1 1 calc R U . . .
C27 C 0.46183(9) 0.51900(10) 0.60999(6) 0.0421(4) Uani 1 1 d . . . . .
H27 H 0.4299 0.5371 0.5911 0.050 Uiso 1 1 calc R U . . .
C28 C 0.44414(9) 0.46481(9) 0.63499(6) 0.0402(4) Uani 1 1 d . . . . .
C29 C 0.49293(9) 0.43909(9) 0.66174(5) 0.0391(4) Uani 1 1 d . . . . .
H29 H 0.4808 0.4035 0.6801 0.047 Uiso 1 1 calc R U . . .
C30 C 0.37411(10) 0.43219(12) 0.63056(7) 0.0543(5) Uani 1 1 d . . . . .
C31 C 0.31950(11) 0.48638(17) 0.63620(10) 0.0833(9) Uani 1 1 d . . . . .
H31A H 0.3244 0.5075 0.6634 0.125 Uiso 1 1 calc R U . . .
H31B H 0.2749 0.4652 0.6340 0.125 Uiso 1 1 calc R U . . .
H31C H 0.3243 0.5212 0.6148 0.125 Uiso 1 1 calc R U . . .
C32 C 0.36338(14) 0.37648(15) 0.66334(7) 0.0758(8) Uani 1 1 d . . . . .
H32A H 0.3675 0.3965 0.6909 0.114 Uiso 1 1 calc R U . . .
H32B H 0.3975 0.3409 0.6599 0.114 Uiso 1 1 calc R U . . .
H32C H 0.3183 0.3567 0.6601 0.114 Uiso 1 1 calc R U . . .
C33 C 0.71498(13) 0.14789(12) 0.68985(6) 0.0588(6) Uani 1 1 d . . . . .
C34 C 0.74750(15) 0.13503(13) 0.65316(7) 0.0651(6) Uani 1 1 d . . . . .
H34 H 0.7310 0.1087 0.6308 0.078 Uiso 1 1 calc R U . . .
C35 C 0.80967(15) 0.16864(13) 0.65548(6) 0.0677(8) Uani 1 1 d . . . . .
H35 H 0.8434 0.1695 0.6347 0.081 Uiso 1 1 calc R U . . .
C36 C 0.81337(11) 0.20092(12) 0.69408(6) 0.0555(6) Uani 1 1 d . . . . .
C37 C 0.86913(11) 0.24363(13) 0.71325(7) 0.0582(6) Uani 1 1 d . . . . .
C38 C 0.93391(14) 0.24174(18) 0.68677(8) 0.0849(10) Uani 1 1 d . . . . .
H38A H 0.9693 0.2686 0.7002 0.127 Uiso 1 1 calc R U . . .
H38B H 0.9244 0.2609 0.6595 0.127 Uiso 1 1 calc R U . . .
H38C H 0.9491 0.1946 0.6838 0.127 Uiso 1 1 calc R U . . .
C39 C 0.84702(12) 0.31873(13) 0.71660(8) 0.0648(6) Uani 1 1 d . . . . .
H39A H 0.8817 0.3447 0.7313 0.097 Uiso 1 1 calc R U . . .
H39B H 0.8043 0.3215 0.7317 0.097 Uiso 1 1 calc R U . . .
H39C H 0.8410 0.3377 0.6889 0.097 Uiso 1 1 calc R U . . .
C40 C 0.88455(9) 0.21326(11) 0.75595(6) 0.0453(4) Uani 1 1 d . . . . .
C41 C 0.90975(9) 0.14794(11) 0.75819(6) 0.0446(4) Uani 1 1 d . . . . .
H41 H 0.9222 0.1247 0.7337 0.054 Uiso 1 1 calc R U . . .
C42 C 0.91705(9) 0.11607(10) 0.79593(6) 0.0442(4) Uani 1 1 d . . . . .
H42 H 0.9355 0.0715 0.7973 0.053 Uiso 1 1 calc R U . . .
C43 C 0.89759(9) 0.14882(10) 0.83172(6) 0.0415(4) Uani 1 1 d . . . . .
H43 H 0.9011 0.1257 0.8573 0.050 Uiso 1 1 calc R U . . .
C44 C 0.87304(8) 0.21462(10) 0.83080(6) 0.0390(4) Uani 1 1 d . . . . .
C45 C 0.86835(9) 0.24672(10) 0.79272(6) 0.0439(4) Uani 1 1 d . . . . .
H45 H 0.8537 0.2927 0.7916 0.053 Uiso 1 1 calc R U . . .
C46 C 0.84673(9) 0.24646(11) 0.87096(6) 0.0442(4) Uani 1 1 d . . . . .
C47 C 0.90245(11) 0.24238(14) 0.90413(7) 0.0619(6) Uani 1 1 d . . . . .
H47A H 0.8863 0.2636 0.9296 0.093 Uiso 1 1 calc R U . . .
H47B H 0.9428 0.2664 0.8944 0.093 Uiso 1 1 calc R U . . .
H47C H 0.9136 0.1946 0.9094 0.093 Uiso 1 1 calc R U . . .
C48 C 0.82800(12) 0.32142(11) 0.86531(8) 0.0577(5) Uani 1 1 d . . . . .
H48A H 0.8138 0.3405 0.8918 0.087 Uiso 1 1 calc R U . . .
H48B H 0.7910 0.3252 0.8454 0.087 Uiso 1 1 calc R U . . .
H48C H 0.8673 0.3465 0.8551 0.087 Uiso 1 1 calc R U . . .
C49 C 0.78514(9) 0.20572(10) 0.88429(5) 0.0401(4) Uani 1 1 d . . . . .
C50 C 0.77333(10) 0.17388(11) 0.92151(6) 0.0468(5) Uani 1 1 d . . . . .
H50 H 0.8024 0.1735 0.9448 0.056 Uiso 1 1 calc R U . . .
C51 C 0.70979(11) 0.14212(11) 0.91830(6) 0.0510(5) Uani 1 1 d . . . . .
H51 H 0.6876 0.1162 0.9389 0.061 Uiso 1 1 calc R U . . .
C52 C 0.68628(9) 0.15614(11) 0.87916(6) 0.0468(5) Uani 1 1 d . . . . .
C53 C 0.62003(10) 0.13419(13) 0.85929(8) 0.0595(6) Uani 1 1 d . . . . .
C54 C 0.57718(11) 0.19708(16) 0.85065(9) 0.0777(8) Uani 1 1 d . . . . .
H54A H 0.5354 0.1835 0.8368 0.116 Uiso 1 1 calc R U . . .
H54B H 0.6024 0.2284 0.8329 0.116 Uiso 1 1 calc R U . . .
H54C H 0.5663 0.2198 0.8767 0.116 Uiso 1 1 calc R U . . .
C55 C 0.58015(14) 0.08751(17) 0.88899(10) 0.0853(9) Uani 1 1 d . . . . .
H55A H 0.5392 0.0711 0.8752 0.128 Uiso 1 1 calc R U . . .
H55B H 0.5677 0.1132 0.9137 0.128 Uiso 1 1 calc R U . . .
H55C H 0.6083 0.0486 0.8968 0.128 Uiso 1 1 calc R U . . .
C56 C 0.63679(10) 0.09491(12) 0.81967(7) 0.0543(5) Uani 1 1 d . . . . .
C57 C 0.66562(11) 0.03121(13) 0.82178(7) 0.0607(6) Uani 1 1 d . . . . .
H57 H 0.6717 0.0101 0.8478 0.073 Uiso 1 1 calc R U . . .
C58 C 0.68577(14) -0.00237(14) 0.78654(7) 0.0688(7) Uani 1 1 d . . . . .
H58 H 0.7050 -0.0465 0.7885 0.083 Uiso 1 1 calc R U . . .
C59 C 0.67809(13) 0.02783(13) 0.74843(7) 0.0650(6) Uani 1 1 d . . . . .
H59 H 0.6931 0.0047 0.7244 0.078 Uiso 1 1 calc R U . . .
C60 C 0.64884(11) 0.09126(11) 0.74489(7) 0.0559(5) Uani 1 1 d . . . . .
C61 C 0.62768(10) 0.12316(12) 0.78091(7) 0.0563(5) Uani 1 1 d . . . . .
H61 H 0.6061 0.1661 0.7789 0.068 Uiso 1 1 calc R U . . .
C62 C 0.64455(13) 0.12581(13) 0.70281(7) 0.0641(6) Uani 1 1 d . . . . .
C63 C 0.59880(13) 0.18887(14) 0.70421(9) 0.0742(7) Uani 1 1 d . . . . .
H63A H 0.5535 0.1755 0.7131 0.111 Uiso 1 1 calc R U . . .
H63B H 0.5964 0.2093 0.6767 0.111 Uiso 1 1 calc R U . . .
H63C H 0.6174 0.2220 0.7237 0.111 Uiso 1 1 calc R U . . .
C64 C 0.61352(18) 0.07657(16) 0.67116(9) 0.0884(9) Uani 1 1 d . . . . .
H64A H 0.5691 0.0616 0.6808 0.133 Uiso 1 1 calc R U . . .
H64B H 0.6431 0.0370 0.6679 0.133 Uiso 1 1 calc R U . . .
H64C H 0.6087 0.0998 0.6446 0.133 Uiso 1 1 calc R U . . .
C14 C 0.6966(3) 0.3146(3) 0.55572(12) 0.0623(13) Uani 0.680(8) 1 d D U P A 1
C15 C 0.7639(2) 0.3250(3) 0.53271(12) 0.0675(14) Uani 0.680(8) 1 d D U P A 1
H15A H 0.7633 0.2989 0.5070 0.101 Uiso 0.680(8) 1 calc R U P A 1
H15B H 0.8013 0.3093 0.5500 0.101 Uiso 0.680(8) 1 calc R U P A 1
H15C H 0.7698 0.3734 0.5265 0.101 Uiso 0.680(8) 1 calc R U P A 1
C5 C 0.4485(3) 0.3010(4) 0.5068(2) 0.0605(9) Uani 0.680(8) 1 d D U P A 1
C7 C 0.4576(3) 0.2274(4) 0.5226(3) 0.0730(19) Uani 0.680(8) 1 d D U P A 1
H7A H 0.4747 0.2284 0.5509 0.110 Uiso 0.680(8) 1 calc R U P A 1
H7B H 0.4898 0.2033 0.5050 0.110 Uiso 0.680(8) 1 calc R U P A 1
H7C H 0.4141 0.2038 0.5220 0.110 Uiso 0.680(8) 1 calc R U P A 1
C6 C 0.4259(4) 0.2958(4) 0.4610(2) 0.0698(18) Uani 0.680(8) 1 d D U P A 1
H6A H 0.3823 0.2724 0.4595 0.105 Uiso 0.680(8) 1 calc R U P A 1
H6B H 0.4596 0.2701 0.4453 0.105 Uiso 0.680(8) 1 calc R U P A 1
H6C H 0.4215 0.3415 0.4494 0.105 Uiso 0.680(8) 1 calc R U P A 1
C16 C 0.6891(3) 0.2389(3) 0.56609(15) 0.0729(16) Uani 0.680(8) 1 d D U P A 1
H16A H 0.6840 0.2128 0.5406 0.109 Uiso 0.680(8) 1 calc R U P A 1
H16B H 0.6492 0.2324 0.5834 0.109 Uiso 0.680(8) 1 calc R U P A 1
H16C H 0.7293 0.2233 0.5809 0.109 Uiso 0.680(8) 1 calc R U P A 1
C15A C 0.7427(5) 0.2895(7) 0.5332(3) 0.0675(14) Uani 0.320(8) 1 d D . P A 2
H15D H 0.7331 0.2534 0.5132 0.101 Uiso 0.320(8) 1 calc R U P A 2
H15E H 0.7817 0.2766 0.5499 0.101 Uiso 0.320(8) 1 calc R U P A 2
H15F H 0.7526 0.3319 0.5185 0.101 Uiso 0.320(8) 1 calc R U P A 2
C7A C 0.4338(9) 0.2315(10) 0.5175(7) 0.0730(19) Uani 0.320(8) 1 d D . P A 2
H7AD H 0.4478 0.2264 0.5463 0.110 Uiso 0.320(8) 1 calc R U P A 2
H7AE H 0.4597 0.2001 0.5002 0.110 Uiso 0.320(8) 1 calc R U P A 2
H7AF H 0.3856 0.2212 0.5150 0.110 Uiso 0.320(8) 1 calc R U P A 2
C5A C 0.4468(5) 0.3052(8) 0.5034(5) 0.0605(9) Uani 0.320(8) 1 d D . P A 2
C6A C 0.4110(10) 0.3178(9) 0.4616(6) 0.0698(18) Uani 0.320(8) 1 d D . P A 2
H6AD H 0.3668 0.2955 0.4617 0.105 Uiso 0.320(8) 1 calc R U P A 2
H6AE H 0.4385 0.2990 0.4392 0.105 Uiso 0.320(8) 1 calc R U P A 2
H6AF H 0.4051 0.3667 0.4573 0.105 Uiso 0.320(8) 1 calc R U P A 2
C14A C 0.6807(5) 0.3000(5) 0.5613(3) 0.0623(13) Uani 0.320(8) 1 d D . P A 2
C16A C 0.6547(7) 0.2275(5) 0.5731(3) 0.0729(16) Uani 0.320(8) 1 d D . P A 2
H16D H 0.6460 0.2013 0.5480 0.109 Uiso 0.320(8) 1 calc R U P A 2
H16E H 0.6129 0.2316 0.5890 0.109 Uiso 0.320(8) 1 calc R U P A 2
H16F H 0.6889 0.2042 0.5897 0.109 Uiso 0.320(8) 1 calc R U P A 2


_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
Na1 N2 2.4046(18) . ?
Na1 N1 2.4063(18) . ?
Na1 C9 2.710(2) . ?
Na1 C29 2.7186(18) . ?
Na1 C28 2.8186(18) . ?
Na1 C10 2.833(2) . ?
Na1 C8 2.8577(19) . ?
Na1 C24 2.8670(18) . ?
Na1 C27 3.077(2) . ?
Na1 C11 3.113(2) . ?
Na3 N3 2.3935(17) . ?
Na3 N4 2.4070(16) . ?
Na3 C45 2.707(2) . ?
Na3 C61 2.722(2) . ?
Na3 C44 2.8461(19) . ?
Na3 C40 2.870(2) . ?
Na3 C60 2.961(2) . ?
Na3 C56 2.968(2) . ?
N1 C1 1.369(3) . ?
N1 C4 1.380(2) . ?
N1 Na2 2.6623(17) . ?
N2 C20 1.379(3) . ?
N2 C17 1.381(3) . ?
N2 Na4 2.6104(17) . ?
Na2 C52 2.656(2) 3_656 ?
Na2 N4 2.6560(17) 3_656 ?
Na2 C1 2.659(2) . ?
Na2 C49 2.6752(19) 3_656 ?
Na2 C4 2.687(2) . ?
Na2 C2 2.699(3) . ?
Na2 C51 2.701(2) 3_656 ?
Na2 C3 2.710(2) . ?
Na2 C50 2.713(2) 3_656 ?
N3 C36 1.375(3) . ?
N3 C33 1.392(3) . ?
N3 Na4 2.5496(18) . ?
N4 C49 1.378(2) . ?
N4 C52 1.381(3) . ?
N4 Na2 2.6559(17) 3_656 ?
Na4 C17 2.601(2) . ?
Na4 C36 2.601(2) . ?
Na4 C33 2.692(2) . ?
Na4 C20 2.711(2) . ?
Na4 C18 2.714(3) . ?
Na4 C35 2.769(2) . ?
Na4 C19 2.787(3) . ?
Na4 C34 2.841(3) . ?
C1 C2 1.389(3) . ?
C1 C30 1.528(3) . ?
C2 C3 1.414(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.524(6) . ?
C4 C5A 1.526(9) . ?
C8 C13 1.395(3) . ?
C8 C9 1.396(3) . ?
C8 C5A 1.536(9) . ?
C8 C5 1.537(5) . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(3) . ?
C10 C14 1.547(5) . ?
C10 C14A 1.550(8) . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C17 C18 1.376(4) . ?
C17 C14 1.521(5) . ?
C17 C14A 1.574(8) . ?
C18 C19 1.411(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.525(3) . ?
C21 C23 1.528(3) . ?
C21 C24 1.534(3) . ?
C21 C22 1.540(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.387(3) . ?
C24 C29 1.392(3) . ?
C25 C26 1.381(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(3) . ?
C28 C30 1.536(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.530(3) . ?
C30 C32 1.542(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.378(3) . ?
C33 C62 1.522(4) . ?
C34 C35 1.401(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.408(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.521(4) . ?
C37 C40 1.541(3) . ?
C37 C39 1.545(3) . ?
C37 C38 1.546(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.380(3) . ?
C40 C45 1.401(3) . ?
C41 C42 1.385(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(3) . ?
C44 C46 1.538(3) . ?
C45 H45 0.9500 . ?
C46 C49 1.523(3) . ?
C46 C48 1.531(3) . ?
C46 C47 1.545(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.382(3) . ?
C49 Na2 2.6752(19) 3_656 ?
C50 C51 1.410(3) . ?
C50 Na2 2.713(2) 3_656 ?
C50 H50 0.9500 . ?
C51 C52 1.382(3) . ?
C51 Na2 2.701(2) 3_656 ?
C51 H51 0.9500 . ?
C52 C53 1.526(3) . ?
C52 Na2 2.656(2) 3_656 ?
C53 C54 1.527(4) . ?
C53 C56 1.537(3) . ?
C53 C55 1.549(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.379(3) . ?
C56 C61 1.388(3) . ?
C57 C58 1.381(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.382(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.380(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.392(3) . ?
C60 C62 1.529(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.537(3) . ?
C62 C64 1.541(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C14 C16 1.532(5) . ?
C14 C15 1.543(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C5 C7 1.547(6) . ?
C5 C6 1.558(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15A C14A 1.545(8) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C7A C5A 1.542(9) . ?
C7A H7AD 0.9800 . ?
C7A H7AE 0.9800 . ?
C7A H7AF 0.9800 . ?
C5A C6A 1.553(9) . ?
C6A H6AD 0.9800 . ?
C6A H6AE 0.9800 . ?
C6A H6AF 0.9800 . ?
C14A C16A 1.563(9) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 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 Na1 N1 153.23(7) . . ?
N2 Na1 C9 88.70(7) . . ?
N1 Na1 C9 88.57(7) . . ?
N2 Na1 C29 88.30(6) . . ?
N1 Na1 C29 88.48(6) . . ?
C9 Na1 C29 167.11(7) . . ?
N2 Na1 C28 116.35(6) . . ?
N1 Na1 C28 67.23(6) . . ?
C9 Na1 C28 154.59(7) . . ?
C29 Na1 C28 29.12(6) . . ?
N2 Na1 C10 67.99(6) . . ?
N1 Na1 C10 116.25(7) . . ?
C9 Na1 C10 28.90(7) . . ?
C29 Na1 C10 154.98(7) . . ?
C28 Na1 C10 164.56(7) . . ?
N2 Na1 C8 116.94(6) . . ?
N1 Na1 C8 66.36(6) . . ?
C9 Na1 C8 28.88(7) . . ?
C29 Na1 C8 154.05(7) . . ?
C28 Na1 C8 126.68(6) . . ?
C10 Na1 C8 50.91(6) . . ?
N2 Na1 C24 66.73(5) . . ?
N1 Na1 C24 116.37(6) . . ?
C9 Na1 C24 154.50(7) . . ?
C29 Na1 C24 28.70(5) . . ?
C28 Na1 C24 50.84(5) . . ?
C10 Na1 C24 127.30(7) . . ?
C8 Na1 C24 167.46(6) . . ?
N2 Na1 C27 119.59(6) . . ?
N1 Na1 C27 76.31(6) . . ?
C9 Na1 C27 142.63(6) . . ?
C29 Na1 C27 48.06(5) . . ?
C28 Na1 C27 26.72(5) . . ?
C10 Na1 C27 137.84(6) . . ?
C8 Na1 C27 115.73(6) . . ?
C24 Na1 C27 55.83(5) . . ?
N2 Na1 C11 77.42(6) . . ?
N1 Na1 C11 118.83(6) . . ?
C9 Na1 C11 47.58(7) . . ?
C29 Na1 C11 143.23(6) . . ?
C28 Na1 C11 138.11(6) . . ?
C10 Na1 C11 26.47(6) . . ?
C8 Na1 C11 55.67(6) . . ?
C24 Na1 C11 116.45(6) . . ?
C27 Na1 C11 111.42(6) . . ?
N3 Na3 N4 151.90(7) . . ?
N3 Na3 C45 88.59(7) . . ?
N4 Na3 C45 88.59(6) . . ?
N3 Na3 C61 87.39(7) . . ?
N4 Na3 C61 87.11(6) . . ?
C45 Na3 C61 162.76(7) . . ?
N3 Na3 C44 116.43(7) . . ?
N4 Na3 C44 67.96(5) . . ?
C45 Na3 C44 28.90(5) . . ?
C61 Na3 C44 154.75(7) . . ?
N3 Na3 C40 67.18(6) . . ?
N4 Na3 C40 116.74(6) . . ?
C45 Na3 C40 28.92(6) . . ?
C61 Na3 C40 154.37(7) . . ?
C44 Na3 C40 50.60(6) . . ?
N3 Na3 C60 67.17(7) . . ?
N4 Na3 C60 114.13(7) . . ?
C45 Na3 C60 155.56(7) . . ?
C61 Na3 C60 27.96(7) . . ?
C44 Na3 C60 169.23(7) . . ?
C40 Na3 C60 129.08(7) . . ?
N3 Na3 C56 114.26(7) . . ?
N4 Na3 C56 67.01(6) . . ?
C45 Na3 C56 155.41(6) . . ?
C61 Na3 C56 27.81(7) . . ?
C44 Na3 C56 129.29(6) . . ?
C40 Na3 C56 170.15(7) . . ?
C60 Na3 C56 48.65(7) . . ?
C1 N1 C4 105.88(18) . . ?
C1 N1 Na1 120.63(12) . . ?
C4 N1 Na1 121.75(13) . . ?
C1 N1 Na2 74.97(11) . . ?
C4 N1 Na2 76.02(10) . . ?
Na1 N1 Na2 145.29(8) . . ?
C20 N2 C17 104.69(18) . . ?
C20 N2 Na1 119.88(12) . . ?
C17 N2 Na1 117.87(12) . . ?
C20 N2 Na4 79.05(10) . . ?
C17 N2 Na4 74.25(10) . . ?
Na1 N2 Na4 149.73(9) . . ?
C52 Na2 N4 30.14(5) 3_656 3_656 ?
C52 Na2 C1 144.43(7) 3_656 . ?
N4 Na2 C1 131.36(6) 3_656 . ?
C52 Na2 N1 130.31(7) 3_656 . ?
N4 Na2 N1 139.29(6) 3_656 . ?
C1 Na2 N1 29.81(6) . . ?
C52 Na2 C49 48.64(6) 3_656 3_656 ?
N4 Na2 C49 29.97(5) 3_656 3_656 ?
C1 Na2 C49 139.16(7) . 3_656 ?
N1 Na2 C49 164.69(6) . 3_656 ?
C52 Na2 C4 137.30(8) 3_656 . ?
N4 Na2 C4 163.64(7) 3_656 . ?
C1 Na2 C4 48.45(6) . . ?
N1 Na2 C4 29.90(5) . . ?
C49 Na2 C4 164.19(7) 3_656 . ?
C52 Na2 C2 170.49(8) 3_656 . ?
N4 Na2 C2 141.56(7) 3_656 . ?
C1 Na2 C2 30.03(6) . . ?
N1 Na2 C2 50.08(6) . . ?
C49 Na2 C2 127.76(7) 3_656 . ?
C4 Na2 C2 49.14(8) . . ?
C52 Na2 C51 29.89(6) 3_656 3_656 ?
N4 Na2 C51 50.25(6) 3_656 3_656 ?
C1 Na2 C51 168.89(7) . 3_656 ?
N1 Na2 C51 139.95(7) . 3_656 ?
C49 Na2 C51 49.24(6) 3_656 3_656 ?
C4 Na2 C51 126.08(7) . 3_656 ?
C2 Na2 C51 157.78(7) . 3_656 ?
C52 Na2 C3 159.11(8) 3_656 . ?
N4 Na2 C3 166.66(7) 3_656 . ?
C1 Na2 C3 49.27(7) . . ?
N1 Na2 C3 49.89(6) . . ?
C49 Na2 C3 138.23(7) 3_656 . ?
C4 Na2 C3 29.56(7) . . ?
C2 Na2 C3 30.30(8) . . ?
C51 Na2 C3 132.53(7) 3_656 . ?
C52 Na2 C50 49.17(6) 3_656 3_656 ?
N4 Na2 C50 50.02(5) 3_656 3_656 ?
C1 Na2 C50 160.92(8) . 3_656 ?
N1 Na2 C50 165.18(6) . 3_656 ?
C49 Na2 C50 29.71(6) 3_656 3_656 ?
C4 Na2 C50 137.26(7) . 3_656 ?
C2 Na2 C50 133.63(7) . 3_656 ?
C51 Na2 C50 30.19(6) 3_656 3_656 ?
C3 Na2 C50 123.98(7) . 3_656 ?
C36 N3 C33 106.41(18) . . ?
C36 N3 Na3 119.97(13) . . ?
C33 N3 Na3 119.35(15) . . ?
C36 N3 Na4 76.59(11) . . ?
C33 N3 Na4 80.34(11) . . ?
Na3 N3 Na4 143.77(8) . . ?
C49 N4 C52 105.43(16) . . ?
C49 N4 Na3 117.49(11) . . ?
C52 N4 Na3 118.66(12) . . ?
C49 N4 Na2 75.79(10) . 3_656 ?
C52 N4 Na2 74.92(10) . 3_656 ?
Na3 N4 Na2 153.69(8) . 3_656 ?
N3 Na4 C17 169.50(7) . . ?
N3 Na4 C36 30.95(6) . . ?
C17 Na4 C36 140.91(8) . . ?
N3 Na4 N2 158.03(7) . . ?
C17 Na4 N2 30.74(6) . . ?
C36 Na4 N2 170.81(8) . . ?
N3 Na4 C33 30.65(6) . . ?
C17 Na4 C33 143.81(8) . . ?
C36 Na4 C33 49.46(8) . . ?
N2 Na4 C33 138.41(8) . . ?
N3 Na4 C20 141.73(6) . . ?
C17 Na4 C20 48.53(6) . . ?
C36 Na4 C20 147.46(8) . . ?
N2 Na4 C20 29.97(5) . . ?
C33 Na4 C20 150.55(8) . . ?
N3 Na4 C18 148.85(8) . . ?
C17 Na4 C18 29.92(8) . . ?
C36 Na4 C18 120.27(8) . . ?
N2 Na4 C18 50.62(7) . . ?
C33 Na4 C18 159.64(8) . . ?
C20 Na4 C18 48.66(7) . . ?
N3 Na4 C35 50.14(6) . . ?
C17 Na4 C35 119.43(7) . . ?
C36 Na4 C35 30.18(7) . . ?
N2 Na4 C35 146.72(6) . . ?
C33 Na4 C35 47.98(8) . . ?
C20 Na4 C35 161.44(9) . . ?
C18 Na4 C35 113.28(8) . . ?
N3 Na4 C19 137.50(7) . . ?
C17 Na4 C19 48.67(7) . . ?
C36 Na4 C19 123.77(8) . . ?
N2 Na4 C19 49.66(6) . . ?
C33 Na4 C19 167.48(7) . . ?
C20 Na4 C19 28.93(6) . . ?
C18 Na4 C19 29.69(7) . . ?
C35 Na4 C19 133.38(9) . . ?
N3 Na4 C34 49.69(6) . . ?
C17 Na4 C34 121.12(7) . . ?
C36 Na4 C34 49.06(8) . . ?
N2 Na4 C34 133.95(7) . . ?
C33 Na4 C34 28.69(7) . . ?
C20 Na4 C34 163.48(8) . . ?
C18 Na4 C34 131.14(8) . . ?
C35 Na4 C34 28.88(8) . . ?
C19 Na4 C34 159.03(8) . . ?
N1 C1 C2 110.79(19) . . ?
N1 C1 C30 120.76(18) . . ?
C2 C1 C30 128.5(2) . . ?
N1 C1 Na2 75.23(11) . . ?
C2 C1 Na2 76.57(13) . . ?
C30 C1 Na2 115.59(14) . . ?
C1 C2 C3 106.0(2) . . ?
C1 C2 Na2 73.40(13) . . ?
C3 C2 Na2 75.29(14) . . ?
C1 C2 H2 127.0 . . ?
C3 C2 H2 127.0 . . ?
Na2 C2 H2 116.6 . . ?
C4 C3 C2 106.73(19) . . ?
C4 C3 Na2 74.27(13) . . ?
C2 C3 Na2 74.41(13) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
Na2 C3 H3 116.9 . . ?
C3 C4 N1 110.5(2) . . ?
C3 C4 C5 130.5(4) . . ?
N1 C4 C5 119.0(4) . . ?
C3 C4 C5A 126.3(7) . . ?
N1 C4 C5A 122.9(7) . . ?
C3 C4 Na2 76.17(12) . . ?
N1 C4 Na2 74.07(10) . . ?
C5 C4 Na2 116.9(3) . . ?
C5A C4 Na2 120.7(7) . . ?
C13 C8 C9 117.36(19) . . ?
C13 C8 C5A 116.2(8) . . ?
C9 C8 C5A 126.3(8) . . ?
C13 C8 C5 120.9(4) . . ?
C9 C8 C5 121.4(4) . . ?
C13 C8 Na1 88.07(11) . . ?
C9 C8 Na1 69.67(10) . . ?
C5A C8 Na1 109.1(5) . . ?
C5 C8 Na1 106.0(3) . . ?
C10 C9 C8 122.95(19) . . ?
C10 C9 Na1 80.46(11) . . ?
C8 C9 Na1 81.45(11) . . ?
C10 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
Na1 C9 H9 109.2 . . ?
C9 C10 C11 117.85(18) . . ?
C9 C10 C14 127.3(3) . . ?
C11 C10 C14 114.8(3) . . ?
C9 C10 C14A 111.0(4) . . ?
C11 C10 C14A 130.2(4) . . ?
C9 C10 Na1 70.64(11) . . ?
C11 C10 Na1 88.12(11) . . ?
C14 C10 Na1 109.04(18) . . ?
C14A C10 Na1 99.7(4) . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 Na1 84.25(11) . . ?
C10 C11 Na1 65.41(11) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
Na1 C11 H11 121.4 . . ?
C11 C12 C13 120.56(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 120.57(18) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C18 C17 N2 111.44(18) . . ?
C18 C17 C14 123.9(3) . . ?
N2 C17 C14 124.5(3) . . ?
C18 C17 C14A 137.8(4) . . ?
N2 C17 C14A 110.2(4) . . ?
C18 C17 Na4 79.59(13) . . ?
N2 C17 Na4 75.02(11) . . ?
C14 C17 Na4 115.7(2) . . ?
C14A C17 Na4 104.9(4) . . ?
C17 C18 C19 106.1(2) . . ?
C17 C18 Na4 70.49(14) . . ?
C19 C18 Na4 78.04(15) . . ?
C17 C18 H18 127.0 . . ?
C19 C18 H18 127.0 . . ?
Na4 C18 H18 116.7 . . ?
C20 C19 C18 106.6(2) . . ?
C20 C19 Na4 72.45(14) . . ?
C18 C19 Na4 72.27(15) . . ?
C20 C19 H19 126.7 . . ?
C18 C19 H19 126.7 . . ?
Na4 C19 H19 120.5 . . ?
C19 C20 N2 111.16(18) . . ?
C19 C20 C21 128.48(19) . . ?
N2 C20 C21 120.25(18) . . ?
C19 C20 Na4 78.62(13) . . ?
N2 C20 Na4 70.98(10) . . ?
C21 C20 Na4 120.15(13) . . ?
C20 C21 C23 109.86(16) . . ?
C20 C21 C24 106.48(14) . . ?
C23 C21 C24 112.28(18) . . ?
C20 C21 C22 110.71(18) . . ?
C23 C21 C22 107.87(17) . . ?
C24 C21 C22 109.67(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 118.06(17) . . ?
C25 C24 C21 118.88(17) . . ?
C29 C24 C21 122.78(17) . . ?
C25 C24 Na1 88.53(11) . . ?
C29 C24 Na1 69.72(10) . . ?
C21 C24 Na1 106.50(11) . . ?
C26 C25 C24 120.43(18) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.60(18) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 120.45(17) . . ?
C28 C27 Na1 66.19(10) . . ?
C26 C27 Na1 84.98(11) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
Na1 C27 H27 119.6 . . ?
C27 C28 C29 117.95(17) . . ?
C27 C28 C30 119.69(18) . . ?
C29 C28 C30 122.24(18) . . ?
C27 C28 Na1 87.09(11) . . ?
C29 C28 Na1 71.46(10) . . ?
C30 C28 Na1 107.76(11) . . ?
C24 C29 C28 122.29(17) . . ?
C24 C29 Na1 81.58(10) . . ?
C28 C29 Na1 79.42(10) . . ?
C24 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
Na1 C29 H29 110.0 . . ?
C1 C30 C31 110.1(2) . . ?
C1 C30 C28 107.98(16) . . ?
C31 C30 C28 109.71(19) . . ?
C1 C30 C32 109.85(19) . . ?
C31 C30 C32 108.3(2) . . ?
C28 C30 C32 110.90(19) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N3 110.8(2) . . ?
C34 C33 C62 128.0(2) . . ?
N3 C33 C62 121.14(19) . . ?
C34 C33 Na4 81.67(15) . . ?
N3 C33 Na4 69.01(12) . . ?
C62 C33 Na4 113.40(14) . . ?
C33 C34 C35 106.2(2) . . ?
C33 C34 Na4 69.64(14) . . ?
C35 C34 Na4 72.71(13) . . ?
C33 C34 H34 126.9 . . ?
C35 C34 H34 126.9 . . ?
Na4 C34 H34 122.5 . . ?
C34 C35 C36 107.9(2) . . ?
C34 C35 Na4 78.42(14) . . ?
C36 C35 Na4 68.28(11) . . ?
C34 C35 H35 126.1 . . ?
C36 C35 H35 126.1 . . ?
Na4 C35 H35 119.0 . . ?
N3 C36 C35 108.8(2) . . ?
N3 C36 C37 120.56(18) . . ?
C35 C36 C37 130.7(2) . . ?
N3 C36 Na4 72.47(11) . . ?
C35 C36 Na4 81.54(12) . . ?
C37 C36 Na4 111.79(14) . . ?
C36 C37 C40 107.37(18) . . ?
C36 C37 C39 110.53(18) . . ?
C40 C37 C39 111.31(19) . . ?
C36 C37 C38 111.3(2) . . ?
C40 C37 C38 109.07(17) . . ?
C39 C37 C38 107.3(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 118.37(17) . . ?
C41 C40 C37 118.69(19) . . ?
C45 C40 C37 122.68(18) . . ?
C41 C40 Na3 90.08(12) . . ?
C45 C40 Na3 69.10(11) . . ?
C37 C40 Na3 105.80(12) . . ?
C40 C41 C42 120.39(18) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 120.27(18) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 121.03(17) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 117.84(17) . . ?
C43 C44 C46 118.82(16) . . ?
C45 C44 C46 123.12(17) . . ?
C43 C44 Na3 89.06(11) . . ?
C45 C44 Na3 70.01(11) . . ?
C46 C44 Na3 106.28(10) . . ?
C44 C45 C40 121.97(18) . . ?
C44 C45 Na3 81.09(11) . . ?
C40 C45 Na3 81.98(12) . . ?
C44 C45 H45 119.0 . . ?
C40 C45 H45 119.0 . . ?
Na3 C45 H45 107.7 . . ?
C49 C46 C48 110.26(16) . . ?
C49 C46 C44 107.39(15) . . ?
C48 C46 C44 111.87(17) . . ?
C49 C46 C47 110.32(17) . . ?
C48 C46 C47 107.87(18) . . ?
C44 C46 C47 109.14(16) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C49 C50 110.70(17) . . ?
N4 C49 C46 120.76(16) . . ?
C50 C49 C46 128.54(17) . . ?
N4 C49 Na2 74.24(10) . 3_656 ?
C50 C49 Na2 76.67(11) . 3_656 ?
C46 C49 Na2 116.48(12) . 3_656 ?
C49 C50 C51 106.70(17) . . ?
C49 C50 Na2 73.62(11) . 3_656 ?
C51 C50 Na2 74.42(12) . 3_656 ?
C49 C50 H50 126.7 . . ?
C51 C50 H50 126.7 . . ?
Na2 C50 H50 117.5 3_656 . ?
C52 C51 C50 106.33(18) . . ?
C52 C51 Na2 73.25(13) . 3_656 ?
C50 C51 Na2 75.40(12) . 3_656 ?
C52 C51 H51 126.8 . . ?
C50 C51 H51 126.8 . . ?
Na2 C51 H51 116.8 3_656 . ?
N4 C52 C51 110.84(17) . . ?
N4 C52 C53 120.61(18) . . ?
C51 C52 C53 128.5(2) . . ?
N4 C52 Na2 74.94(11) . 3_656 ?
C51 C52 Na2 76.86(12) . 3_656 ?
C53 C52 Na2 114.73(14) . 3_656 ?
C52 C53 C54 109.1(2) . . ?
C52 C53 C56 108.09(16) . . ?
C54 C53 C56 111.9(2) . . ?
C52 C53 C55 110.1(2) . . ?
C54 C53 C55 108.1(2) . . ?
C56 C53 C55 109.5(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C61 117.6(2) . . ?
C57 C56 C53 120.3(2) . . ?
C61 C56 C53 122.0(2) . . ?
C57 C56 Na3 96.62(14) . . ?
C61 C56 Na3 66.18(12) . . ?
C53 C56 Na3 103.26(13) . . ?
C56 C57 C58 120.9(2) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C57 C58 C59 120.4(2) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C60 C59 C58 120.6(2) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C59 C60 C61 117.6(2) . . ?
C59 C60 C62 120.0(2) . . ?
C61 C60 C62 122.3(2) . . ?
C59 C60 Na3 96.20(14) . . ?
C61 C60 Na3 66.41(11) . . ?
C62 C60 Na3 103.70(14) . . ?
C56 C61 C60 122.9(2) . . ?
C56 C61 Na3 86.00(12) . . ?
C60 C61 Na3 85.63(13) . . ?
C56 C61 H61 118.6 . . ?
C60 C61 H61 118.6 . . ?
Na3 C61 H61 98.8 . . ?
C33 C62 C60 108.84(17) . . ?
C33 C62 C63 108.6(2) . . ?
C60 C62 C63 111.4(2) . . ?
C33 C62 C64 111.2(2) . . ?
C60 C62 C64 109.9(2) . . ?
C63 C62 C64 106.9(2) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C17 C14 C16 105.9(3) . . ?
C17 C14 C15 110.4(4) . . ?
C16 C14 C15 108.6(3) . . ?
C17 C14 C10 107.0(3) . . ?
C16 C14 C10 110.6(4) . . ?
C15 C14 C10 114.0(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C5 C8 107.2(3) . . ?
C4 C5 C7 113.8(6) . . ?
C8 C5 C7 108.6(5) . . ?
C4 C5 C6 113.0(5) . . ?
C8 C5 C6 107.1(6) . . ?
C7 C5 C6 106.8(5) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C5A C7A H7AD 109.5 . . ?
C5A C7A H7AE 109.5 . . ?
H7AD C7A H7AE 109.5 . . ?
C5A C7A H7AF 109.5 . . ?
H7AD C7A H7AF 109.5 . . ?
H7AE C7A H7AF 109.5 . . ?
C4 C5A C8 107.2(6) . . ?
C4 C5A C7A 100.4(12) . . ?
C8 C5A C7A 120.3(13) . . ?
C4 C5A C6A 101.5(11) . . ?
C8 C5A C6A 115.1(14) . . ?
C7A C5A C6A 109.5(12) . . ?
C5A C6A H6AD 109.5 . . ?
C5A C6A H6AE 109.5 . . ?
H6AD C6A H6AE 109.5 . . ?
C5A C6A H6AF 109.5 . . ?
H6AD C6A H6AF 109.5 . . ?
H6AE C6A H6AF 109.5 . . ?
C15A C14A C10 100.3(6) . . ?
C15A C14A C16A 106.7(7) . . ?
C10 C14A C16A 115.0(7) . . ?
C15A C14A C17 110.4(7) . . ?
C10 C14A C17 104.3(5) . . ?
C16A C14A C17 118.7(7) . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 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
C4 N1 C1 C2 1.3(2) . . . . ?
Na1 N1 C1 C2 144.80(15) . . . . ?
Na2 N1 C1 C2 -69.09(16) . . . . ?
C4 N1 C1 C30 -178.38(18) . . . . ?
Na1 N1 C1 C30 -34.8(2) . . . . ?
Na2 N1 C1 C30 111.28(19) . . . . ?
C4 N1 C1 Na2 70.34(13) . . . . ?
Na1 N1 C1 Na2 -146.11(11) . . . . ?
N1 C1 C2 C3 -0.6(2) . . . . ?
C30 C1 C2 C3 179.0(2) . . . . ?
Na2 C1 C2 C3 -68.82(15) . . . . ?
N1 C1 C2 Na2 68.22(15) . . . . ?
C30 C1 C2 Na2 -112.2(2) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
Na2 C2 C3 C4 -67.80(15) . . . . ?
C1 C2 C3 Na2 67.49(15) . . . . ?
C2 C3 C4 N1 1.1(2) . . . . ?
Na2 C3 C4 N1 -66.79(14) . . . . ?
C2 C3 C4 C5 -178.4(4) . . . . ?
Na2 C3 C4 C5 113.7(4) . . . . ?
C2 C3 C4 C5A -174.0(8) . . . . ?
Na2 C3 C4 C5A 118.1(8) . . . . ?
C2 C3 C4 Na2 67.90(15) . . . . ?
C1 N1 C4 C3 -1.5(2) . . . . ?
Na1 N1 C4 C3 -144.50(15) . . . . ?
Na2 N1 C4 C3 68.13(15) . . . . ?
C1 N1 C4 C5 178.1(4) . . . . ?
Na1 N1 C4 C5 35.0(4) . . . . ?
Na2 N1 C4 C5 -112.3(4) . . . . ?
C1 N1 C4 C5A 173.8(8) . . . . ?
Na1 N1 C4 C5A 30.8(8) . . . . ?
Na2 N1 C4 C5A -116.6(8) . . . . ?
C1 N1 C4 Na2 -69.59(13) . . . . ?
Na1 N1 C4 Na2 147.37(12) . . . . ?
C13 C8 C9 C10 3.8(3) . . . . ?
C5A C8 C9 C10 -172.0(6) . . . . ?
C5 C8 C9 C10 -169.6(3) . . . . ?
Na1 C8 C9 C10 -72.72(17) . . . . ?
C13 C8 C9 Na1 76.57(15) . . . . ?
C5A C8 C9 Na1 -99.3(6) . . . . ?
C5 C8 C9 Na1 -96.8(3) . . . . ?
C8 C9 C10 C11 -3.8(3) . . . . ?
Na1 C9 C10 C11 -77.00(16) . . . . ?
C8 C9 C10 C14 172.8(2) . . . . ?
Na1 C9 C10 C14 99.6(2) . . . . ?
C8 C9 C10 C14A 166.5(4) . . . . ?
Na1 C9 C10 C14A 93.2(4) . . . . ?
C8 C9 C10 Na1 73.24(17) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C14 C10 C11 C12 -176.7(2) . . . . ?
C14A C10 C11 C12 -167.7(5) . . . . ?
Na1 C10 C11 C12 -66.55(17) . . . . ?
C9 C10 C11 Na1 66.89(15) . . . . ?
C14 C10 C11 Na1 -110.1(2) . . . . ?
C14A C10 C11 Na1 -101.1(5) . . . . ?
C10 C11 C12 C13 2.8(3) . . . . ?
Na1 C11 C12 C13 -54.13(17) . . . . ?
C11 C12 C13 C8 -2.7(3) . . . . ?
C9 C8 C13 C12 -0.5(3) . . . . ?
C5A C8 C13 C12 175.8(5) . . . . ?
C5 C8 C13 C12 172.9(3) . . . . ?
Na1 C8 C13 C12 65.34(17) . . . . ?
C20 N2 C17 C18 1.7(2) . . . . ?
Na1 N2 C17 C18 137.83(16) . . . . ?
Na4 N2 C17 C18 -72.18(17) . . . . ?
C20 N2 C17 C14 -175.0(3) . . . . ?
Na1 N2 C17 C14 -38.8(3) . . . . ?
Na4 N2 C17 C14 111.2(3) . . . . ?
C20 N2 C17 C14A 174.5(4) . . . . ?
Na1 N2 C17 C14A -49.3(4) . . . . ?
Na4 N2 C17 C14A 100.6(4) . . . . ?
C20 N2 C17 Na4 73.86(12) . . . . ?
Na1 N2 C17 Na4 -149.99(12) . . . . ?
N2 C17 C18 C19 -1.5(3) . . . . ?
C14 C17 C18 C19 175.2(3) . . . . ?
C14A C17 C18 C19 -171.4(5) . . . . ?
Na4 C17 C18 C19 -70.69(17) . . . . ?
N2 C17 C18 Na4 69.24(15) . . . . ?
C14 C17 C18 Na4 -114.1(3) . . . . ?
C14A C17 C18 Na4 -100.7(6) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
Na4 C18 C19 C20 -64.79(16) . . . . ?
C17 C18 C19 Na4 65.41(17) . . . . ?
C18 C19 C20 N2 0.4(2) . . . . ?
Na4 C19 C20 N2 -64.26(14) . . . . ?
C18 C19 C20 C21 -175.7(2) . . . . ?
Na4 C19 C20 C21 119.6(2) . . . . ?
C18 C19 C20 Na4 64.67(16) . . . . ?
C17 N2 C20 C19 -1.3(2) . . . . ?
Na1 N2 C20 C19 -136.33(15) . . . . ?
Na4 N2 C20 C19 69.07(16) . . . . ?
C17 N2 C20 C21 175.21(17) . . . . ?
Na1 N2 C20 C21 40.1(2) . . . . ?
Na4 N2 C20 C21 -114.46(17) . . . . ?
C17 N2 C20 Na4 -70.33(12) . . . . ?
Na1 N2 C20 Na4 154.60(12) . . . . ?
C19 C20 C21 C23 -116.1(2) . . . . ?
N2 C20 C21 C23 68.1(2) . . . . ?
Na4 C20 C21 C23 -16.3(2) . . . . ?
C19 C20 C21 C24 122.1(2) . . . . ?
N2 C20 C21 C24 -53.7(2) . . . . ?
Na4 C20 C21 C24 -138.10(13) . . . . ?
C19 C20 C21 C22 3.0(3) . . . . ?
N2 C20 C21 C22 -172.84(18) . . . . ?
Na4 C20 C21 C22 102.75(18) . . . . ?
C20 C21 C24 C25 -60.9(2) . . . . ?
C23 C21 C24 C25 178.86(16) . . . . ?
C22 C21 C24 C25 59.0(2) . . . . ?
C20 C21 C24 C29 112.92(19) . . . . ?
C23 C21 C24 C29 -7.3(2) . . . . ?
C22 C21 C24 C29 -127.26(19) . . . . ?
C20 C21 C24 Na1 36.76(18) . . . . ?
C23 C21 C24 Na1 -83.51(15) . . . . ?
C22 C21 C24 Na1 156.58(14) . . . . ?
C29 C24 C25 C26 -2.5(3) . . . . ?
C21 C24 C25 C26 171.62(17) . . . . ?
Na1 C24 C25 C26 63.54(17) . . . . ?
C24 C25 C26 C27 -1.7(3) . . . . ?
C25 C26 C27 C28 3.6(3) . . . . ?
C25 C26 C27 Na1 -55.00(18) . . . . ?
C26 C27 C28 C29 -1.0(3) . . . . ?
Na1 C27 C28 C29 67.21(14) . . . . ?
C26 C27 C28 C30 -177.09(17) . . . . ?
Na1 C27 C28 C30 -108.83(16) . . . . ?
C26 C27 C28 Na1 -68.26(17) . . . . ?
C25 C24 C29 C28 5.1(3) . . . . ?
C21 C24 C29 C28 -168.78(16) . . . . ?
Na1 C24 C29 C28 -71.76(15) . . . . ?
C25 C24 C29 Na1 76.82(15) . . . . ?
C21 C24 C29 Na1 -97.02(15) . . . . ?
C27 C28 C29 C24 -3.3(3) . . . . ?
C30 C28 C29 C24 172.62(16) . . . . ?
Na1 C28 C29 C24 72.89(15) . . . . ?
C27 C28 C29 Na1 -76.20(15) . . . . ?
C30 C28 C29 Na1 99.73(16) . . . . ?
N1 C1 C30 C31 167.0(2) . . . . ?
C2 C1 C30 C31 -12.5(3) . . . . ?
Na2 C1 C30 C31 -105.5(2) . . . . ?
N1 C1 C30 C28 47.3(3) . . . . ?
C2 C1 C30 C28 -132.3(2) . . . . ?
Na2 C1 C30 C28 134.75(15) . . . . ?
N1 C1 C30 C32 -73.8(2) . . . . ?
C2 C1 C30 C32 106.6(3) . . . . ?
Na2 C1 C30 C32 13.7(2) . . . . ?
C27 C28 C30 C1 63.7(2) . . . . ?
C29 C28 C30 C1 -112.2(2) . . . . ?
Na1 C28 C30 C1 -33.3(2) . . . . ?
C27 C28 C30 C31 -56.3(3) . . . . ?
C29 C28 C30 C31 127.8(2) . . . . ?
Na1 C28 C30 C31 -153.28(17) . . . . ?
C27 C28 C30 C32 -175.93(18) . . . . ?
C29 C28 C30 C32 8.2(3) . . . . ?
Na1 C28 C30 C32 87.10(18) . . . . ?
C36 N3 C33 C34 -1.0(2) . . . . ?
Na3 N3 C33 C34 -140.69(16) . . . . ?
Na4 N3 C33 C34 71.85(17) . . . . ?
C36 N3 C33 C62 -178.19(19) . . . . ?
Na3 N3 C33 C62 42.1(2) . . . . ?
Na4 N3 C33 C62 -105.37(19) . . . . ?
C36 N3 C33 Na4 -72.82(13) . . . . ?
Na3 N3 C33 Na4 147.46(12) . . . . ?
N3 C33 C34 C35 0.3(2) . . . . ?
C62 C33 C34 C35 177.3(2) . . . . ?
Na4 C33 C34 C35 64.05(16) . . . . ?
N3 C33 C34 Na4 -63.72(15) . . . . ?
C62 C33 C34 Na4 113.3(2) . . . . ?
C33 C34 C35 C36 0.4(2) . . . . ?
Na4 C34 C35 C36 62.42(14) . . . . ?
C33 C34 C35 Na4 -61.99(16) . . . . ?
C33 N3 C36 C35 1.2(2) . . . . ?
Na3 N3 C36 C35 140.64(14) . . . . ?
Na4 N3 C36 C35 -74.31(15) . . . . ?
C33 N3 C36 C37 -179.08(18) . . . . ?
Na3 N3 C36 C37 -39.7(2) . . . . ?
Na4 N3 C36 C37 105.40(18) . . . . ?
C33 N3 C36 Na4 75.52(13) . . . . ?
Na3 N3 C36 Na4 -145.06(13) . . . . ?
C34 C35 C36 N3 -1.0(2) . . . . ?
Na4 C35 C36 N3 68.14(14) . . . . ?
C34 C35 C36 C37 179.3(2) . . . . ?
Na4 C35 C36 C37 -111.5(2) . . . . ?
C34 C35 C36 Na4 -69.18(16) . . . . ?
N3 C36 C37 C40 52.6(2) . . . . ?
C35 C36 C37 C40 -127.7(2) . . . . ?
Na4 C36 C37 C40 134.53(14) . . . . ?
N3 C36 C37 C39 -69.0(2) . . . . ?
C35 C36 C37 C39 110.7(2) . . . . ?
Na4 C36 C37 C39 12.9(2) . . . . ?
N3 C36 C37 C38 171.89(19) . . . . ?
C35 C36 C37 C38 -8.5(3) . . . . ?
Na4 C36 C37 C38 -106.20(17) . . . . ?
C36 C37 C40 C41 63.6(2) . . . . ?
C39 C37 C40 C41 -175.33(19) . . . . ?
C38 C37 C40 C41 -57.1(3) . . . . ?
C36 C37 C40 C45 -110.4(2) . . . . ?
C39 C37 C40 C45 10.7(3) . . . . ?
C38 C37 C40 C45 128.9(2) . . . . ?
C36 C37 C40 Na3 -35.44(18) . . . . ?
C39 C37 C40 Na3 85.66(19) . . . . ?
C38 C37 C40 Na3 -156.1(2) . . . . ?
C45 C40 C41 C42 1.6(3) . . . . ?
C37 C40 C41 C42 -172.67(18) . . . . ?
Na3 C40 C41 C42 -64.54(18) . . . . ?
C40 C41 C42 C43 1.6(3) . . . . ?
C41 C42 C43 C44 -2.5(3) . . . . ?
C42 C43 C44 C45 0.2(3) . . . . ?
C42 C43 C44 C46 175.05(17) . . . . ?
C42 C43 C44 Na3 66.93(17) . . . . ?
C43 C44 C45 C40 3.1(3) . . . . ?
C46 C44 C45 C40 -171.50(17) . . . . ?
Na3 C44 C45 C40 -74.68(17) . . . . ?
C43 C44 C45 Na3 77.76(15) . . . . ?
C46 C44 C45 Na3 -96.82(16) . . . . ?
C41 C40 C45 C44 -4.0(3) . . . . ?
C37 C40 C45 C44 170.02(19) . . . . ?
Na3 C40 C45 C44 74.21(17) . . . . ?
C41 C40 C45 Na3 -78.20(17) . . . . ?
C37 C40 C45 Na3 95.82(18) . . . . ?
C43 C44 C46 C49 -64.5(2) . . . . ?
C45 C44 C46 C49 110.1(2) . . . . ?
Na3 C44 C46 C49 33.65(16) . . . . ?
C43 C44 C46 C48 174.44(17) . . . . ?
C45 C44 C46 C48 -11.0(2) . . . . ?
Na3 C44 C46 C48 -87.45(16) . . . . ?
C43 C44 C46 C47 55.1(2) . . . . ?
C45 C44 C46 C47 -130.3(2) . . . . ?
Na3 C44 C46 C47 153.25(15) . . . . ?
C52 N4 C49 C50 -0.9(2) . . . . ?
Na3 N4 C49 C50 -135.68(14) . . . . ?
Na2 N4 C49 C50 68.73(14) 3_656 . . . ?
C52 N4 C49 C46 178.59(17) . . . . ?
Na3 N4 C49 C46 43.8(2) . . . . ?
Na2 N4 C49 C46 -111.79(17) 3_656 . . . ?
C52 N4 C49 Na2 -69.62(12) . . . 3_656 ?
Na3 N4 C49 Na2 155.59(11) . . . 3_656 ?
C48 C46 C49 N4 67.8(2) . . . . ?
C44 C46 C49 N4 -54.3(2) . . . . ?
C47 C46 C49 N4 -173.12(17) . . . . ?
C48 C46 C49 C50 -112.8(2) . . . . ?
C44 C46 C49 C50 125.1(2) . . . . ?
C47 C46 C49 C50 6.2(3) . . . . ?
C48 C46 C49 Na2 -18.93(19) . . . 3_656 ?
C44 C46 C49 Na2 -141.04(12) . . . 3_656 ?
C47 C46 C49 Na2 100.12(17) . . . 3_656 ?
N4 C49 C50 C51 0.5(2) . . . . ?
C46 C49 C50 C51 -178.96(18) . . . . ?
Na2 C49 C50 C51 67.64(14) 3_656 . . . ?
N4 C49 C50 Na2 -67.18(13) . . . 3_656 ?
C46 C49 C50 Na2 113.4(2) . . . 3_656 ?
C49 C50 C51 C52 0.2(2) . . . . ?
Na2 C50 C51 C52 67.26(15) 3_656 . . . ?
C49 C50 C51 Na2 -67.09(14) . . . 3_656 ?
C49 N4 C52 C51 1.0(2) . . . . ?
Na3 N4 C52 C51 135.15(15) . . . . ?
Na2 N4 C52 C51 -69.25(15) 3_656 . . . ?
C49 N4 C52 C53 -179.62(18) . . . . ?
Na3 N4 C52 C53 -45.5(2) . . . . ?
Na2 N4 C52 C53 110.14(18) 3_656 . . . ?
C49 N4 C52 Na2 70.24(12) . . . 3_656 ?
Na3 N4 C52 Na2 -155.61(10) . . . 3_656 ?
C50 C51 C52 N4 -0.7(2) . . . . ?
Na2 C51 C52 N4 68.02(14) 3_656 . . . ?
C50 C51 C52 C53 179.9(2) . . . . ?
Na2 C51 C52 C53 -111.3(2) 3_656 . . . ?
C50 C51 C52 Na2 -68.75(14) . . . 3_656 ?
N4 C52 C53 C54 -64.1(3) . . . . ?
C51 C52 C53 C54 115.2(3) . . . . ?
Na2 C52 C53 C54 22.5(2) 3_656 . . . ?
N4 C52 C53 C56 57.9(3) . . . . ?
C51 C52 C53 C56 -122.9(2) . . . . ?
Na2 C52 C53 C56 144.43(16) 3_656 . . . ?
N4 C52 C53 C55 177.4(2) . . . . ?
C51 C52 C53 C55 -3.3(3) . . . . ?
Na2 C52 C53 C55 -96.0(2) 3_656 . . . ?
C52 C53 C56 C57 70.3(3) . . . . ?
C54 C53 C56 C57 -169.6(2) . . . . ?
C55 C53 C56 C57 -49.7(3) . . . . ?
C52 C53 C56 C61 -105.7(2) . . . . ?
C54 C53 C56 C61 14.5(3) . . . . ?
C55 C53 C56 C61 134.4(2) . . . . ?
C52 C53 C56 Na3 -35.7(2) . . . . ?
C54 C53 C56 Na3 84.49(18) . . . . ?
C55 C53 C56 Na3 -155.64(17) . . . . ?
C61 C56 C57 C58 1.2(3) . . . . ?
C53 C56 C57 C58 -174.9(2) . . . . ?
Na3 C56 C57 C58 -65.3(2) . . . . ?
C56 C57 C58 C59 0.8(4) . . . . ?
C57 C58 C59 C60 -1.5(4) . . . . ?
C58 C59 C60 C61 0.0(4) . . . . ?
C58 C59 C60 C62 176.3(2) . . . . ?
C58 C59 C60 Na3 66.6(3) . . . . ?
C57 C56 C61 C60 -2.8(3) . . . . ?
C53 C56 C61 C60 173.30(19) . . . . ?
Na3 C56 C61 C60 82.2(2) . . . . ?
C57 C56 C61 Na3 -84.94(19) . . . . ?
C53 C56 C61 Na3 91.12(18) . . . . ?
C59 C60 C61 C56 2.1(3) . . . . ?
C62 C60 C61 C56 -174.1(2) . . . . ?
Na3 C60 C61 C56 -82.38(19) . . . . ?
C59 C60 C61 Na3 84.5(2) . . . . ?
C62 C60 C61 Na3 -91.7(2) . . . . ?
C34 C33 C62 C60 128.7(2) . . . . ?
N3 C33 C62 C60 -54.6(3) . . . . ?
Na4 C33 C62 C60 -133.33(15) . . . . ?
C34 C33 C62 C63 -109.8(3) . . . . ?
N3 C33 C62 C63 66.9(3) . . . . ?
Na4 C33 C62 C63 -11.9(2) . . . . ?
C34 C33 C62 C64 7.6(3) . . . . ?
N3 C33 C62 C64 -175.7(2) . . . . ?
Na4 C33 C62 C64 105.54(19) . . . . ?
C59 C60 C62 C33 -71.1(3) . . . . ?
C61 C60 C62 C33 105.1(2) . . . . ?
Na3 C60 C62 C33 34.5(2) . . . . ?
C59 C60 C62 C63 169.2(2) . . . . ?
C61 C60 C62 C63 -14.7(3) . . . . ?
Na3 C60 C62 C63 -85.2(2) . . . . ?
C59 C60 C62 C64 50.8(3) . . . . ?
C61 C60 C62 C64 -133.0(2) . . . . ?
Na3 C60 C62 C64 156.45(19) . . . . ?
C18 C17 C14 C16 110.7(4) . . . . ?
N2 C17 C14 C16 -73.1(4) . . . . ?
Na4 C17 C14 C16 16.0(4) . . . . ?
C18 C17 C14 C15 -6.7(4) . . . . ?
N2 C17 C14 C15 169.5(3) . . . . ?
Na4 C17 C14 C15 -101.4(3) . . . . ?
C18 C17 C14 C10 -131.3(3) . . . . ?
N2 C17 C14 C10 44.9(5) . . . . ?
Na4 C17 C14 C10 134.0(3) . . . . ?
C9 C10 C14 C17 -105.8(4) . . . . ?
C11 C10 C14 C17 70.9(4) . . . . ?
Na1 C10 C14 C17 -26.1(4) . . . . ?
C9 C10 C14 C16 9.0(4) . . . . ?
C11 C10 C14 C16 -174.3(3) . . . . ?
Na1 C10 C14 C16 88.8(3) . . . . ?
C9 C10 C14 C15 131.8(3) . . . . ?
C11 C10 C14 C15 -51.5(4) . . . . ?
Na1 C10 C14 C15 -148.4(3) . . . . ?
C3 C4 C5 C8 127.5(4) . . . . ?
N1 C4 C5 C8 -52.0(7) . . . . ?
Na2 C4 C5 C8 -137.9(4) . . . . ?
C3 C4 C5 C7 -112.4(6) . . . . ?
N1 C4 C5 C7 68.1(5) . . . . ?
Na2 C4 C5 C7 -17.8(6) . . . . ?
C3 C4 C5 C6 9.7(7) . . . . ?
N1 C4 C5 C6 -169.8(4) . . . . ?
Na2 C4 C5 C6 104.3(6) . . . . ?
C13 C8 C5 C4 -58.2(6) . . . . ?
C9 C8 C5 C4 114.9(5) . . . . ?
Na1 C8 C5 C4 39.3(6) . . . . ?
C13 C8 C5 C7 178.4(4) . . . . ?
C9 C8 C5 C7 -8.5(6) . . . . ?
Na1 C8 C5 C7 -84.1(5) . . . . ?
C13 C8 C5 C6 63.3(5) . . . . ?
C9 C8 C5 C6 -123.5(4) . . . . ?
Na1 C8 C5 C6 160.9(3) . . . . ?
C3 C4 C5A C8 132.0(8) . . . . ?
N1 C4 C5A C8 -42.5(15) . . . . ?
Na2 C4 C5A C8 -132.8(8) . . . . ?
C3 C4 C5A C7A -101.6(12) . . . . ?
N1 C4 C5A C7A 83.9(9) . . . . ?
Na2 C4 C5A C7A -6.3(12) . . . . ?
C3 C4 C5A C6A 10.9(13) . . . . ?
N1 C4 C5A C6A -163.6(8) . . . . ?
Na2 C4 C5A C6A 106.2(11) . . . . ?
C13 C8 C5A C4 -66.9(13) . . . . ?
C9 C8 C5A C4 109.0(10) . . . . ?
Na1 C8 C5A C4 30.6(14) . . . . ?
C13 C8 C5A C7A 179.6(12) . . . . ?
C9 C8 C5A C7A -4.5(15) . . . . ?
Na1 C8 C5A C7A -82.9(12) . . . . ?
C13 C8 C5A C6A 45.1(10) . . . . ?
C9 C8 C5A C6A -139.0(9) . . . . ?
Na1 C8 C5A C6A 142.6(8) . . . . ?
C9 C10 C14A C15A 120.1(6) . . . . ?
C11 C10 C14A C15A -71.2(8) . . . . ?
Na1 C10 C14A C15A -167.0(6) . . . . ?
C9 C10 C14A C16A 6.2(8) . . . . ?
C11 C10 C14A C16A 174.8(5) . . . . ?
Na1 C10 C14A C16A 79.0(7) . . . . ?
C9 C10 C14A C17 -125.5(5) . . . . ?
C11 C10 C14A C17 43.1(8) . . . . ?
Na1 C10 C14A C17 -52.7(6) . . . . ?
C18 C17 C14A C15A -10.3(9) . . . . ?
N2 C17 C14A C15A 179.6(6) . . . . ?
Na4 C17 C14A C15A -101.2(6) . . . . ?
C18 C17 C14A C10 -117.3(5) . . . . ?
N2 C17 C14A C10 72.7(6) . . . . ?
Na4 C17 C14A C10 151.9(5) . . . . ?
C18 C17 C14A C16A 113.2(8) . . . . ?
N2 C17 C14A C16A -56.8(8) . . . . ?
Na4 C17 C14A C16A 22.4(8) . . . . ?

_refine_diff_density_max         0.428
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.038


_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_maf435_smart
_database_code_depnum_ccdc_archive 'CCDC 1499382'
_audit_update_record             
;
2016-08-16 deposited with the CCDC.
2016-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H88 K4 N4 O2'
_chemical_formula_sum            'C72 H88 K4 N4 O2'
_chemical_formula_weight         1197.86

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.4694(2)
_cell_length_b                   16.0165(4)
_cell_length_c                   20.7659(6)
_cell_angle_alpha                109.148(3)
_cell_angle_beta                 102.765(2)
_cell_angle_gamma                92.213(2)
_cell_volume                     3184.73(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    14332
_cell_measurement_theta_min      4.3170
_cell_measurement_theta_max      72.8170

_exptl_crystal_description       'cut plate'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.853
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32341
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.336
_diffrn_reflns_theta_max         69.994
_diffrn_reflns_theta_full        69.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             11989
_reflns_number_gt                9963
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXLE (Hubschle, Sheldrick and Dittrich)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_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)+(0.0672P)²+1.2185P] 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         11989
_refine_ls_number_parameters     787
_refine_ls_number_restraints     232
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.009
_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
K1 K 0.12014(4) 0.15207(3) 0.74320(2) 0.02631(11) Uani 1 1 d . . . . .
K3 K 0.64988(4) 0.76853(3) 0.76187(2) 0.02479(11) Uani 1 1 d . . . . .
N1 N -0.15891(17) 0.16011(10) 0.73371(9) 0.0234(3) Uani 1 1 d . . . . .
N2 N 0.21394(18) 0.31550(11) 0.73288(9) 0.0270(4) Uani 1 1 d . . . . .
K2 K -0.11534(5) 0.35057(3) 0.72312(2) 0.03118(12) Uani 1 1 d . . . . .
N3 N 0.73183(18) 0.59753(11) 0.75268(8) 0.0253(4) Uani 1 1 d . . . . .
N4 N 0.38587(17) 0.75568(10) 0.77139(8) 0.0238(3) Uani 1 1 d . . . . .
K4 K 0.41225(5) 0.54855(3) 0.75669(2) 0.03240(12) Uani 1 1 d . . . . .
C1 C -0.2078(2) 0.21717(12) 0.78595(10) 0.0233(4) Uani 1 1 d . . . . .
C2 C -0.1467(2) 0.23513(15) 0.86380(11) 0.0304(5) Uani 1 1 d . . . . .
C3 C -0.1859(3) 0.32288(19) 0.90911(12) 0.0437(6) Uani 1 1 d . . . . .
H3A H -0.1571 0.3718 0.8951 0.066 Uiso 1 1 calc R U . . .
H3B H -0.1436 0.3348 0.9588 0.066 Uiso 1 1 calc R U . . .
H3C H -0.2820 0.3178 0.9022 0.066 Uiso 1 1 calc R U . . .
C4 C -0.2025(3) 0.1602(2) 0.88468(14) 0.0493(7) Uani 1 1 d . . . . .
H4A H -0.2986 0.1586 0.8761 0.074 Uiso 1 1 calc R U . . .
H4B H -0.1641 0.1714 0.9347 0.074 Uiso 1 1 calc R U . . .
H4C H -0.1804 0.1030 0.8565 0.074 Uiso 1 1 calc R U . . .
C5 C 0.0044(2) 0.24232(13) 0.87855(10) 0.0255(4) Uani 1 1 d . . . . .
C6 C 0.0724(2) 0.31115(13) 0.86747(10) 0.0239(4) Uani 1 1 d . . . . .
H6 H 0.0213 0.3580 0.8559 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2089(2) 0.32278(13) 0.87831(9) 0.0232(4) Uani 1 1 d . . . . .
C8 C 0.2808(2) 0.26320(13) 0.90319(10) 0.0264(4) Uani 1 1 d . . . . .
H8 H 0.3794 0.2725 0.9156 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2159(2) 0.19554(14) 0.91623(10) 0.0303(5) Uani 1 1 d . . . . .
H9 H 0.2682 0.1535 0.9345 0.036 Uiso 1 1 calc R U . . .
C10 C 0.0794(2) 0.18468(14) 0.90362(10) 0.0295(5) Uani 1 1 d . . . . .
H10 H 0.0347 0.1354 0.9133 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2713(2) 0.39984(13) 0.86255(10) 0.0260(4) Uani 1 1 d . . . . .
C12 C 0.2475(3) 0.48803(14) 0.91454(11) 0.0341(5) Uani 1 1 d . . . . .
H12A H 0.2830 0.5380 0.9037 0.051 Uiso 1 1 calc R U . . .
H12B H 0.2918 0.4929 0.9626 0.051 Uiso 1 1 calc R U . . .
H12C H 0.1526 0.4894 0.9103 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4208(2) 0.39827(17) 0.87205(12) 0.0364(5) Uani 1 1 d . . . . .
H13A H 0.4378 0.3426 0.8392 0.055 Uiso 1 1 calc R U . . .
H13B H 0.4617 0.4024 0.9204 0.055 Uiso 1 1 calc R U . . .
H13C H 0.4582 0.4488 0.8626 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2099(2) 0.39176(13) 0.78669(10) 0.0243(4) Uani 1 1 d . . . . .
C15 C 0.1562(2) 0.45589(13) 0.76089(11) 0.0280(4) Uani 1 1 d . . . . .
H15 H 0.1412 0.5137 0.7876 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1284(2) 0.41758(14) 0.68658(11) 0.0286(4) Uani 1 1 d . . . . .
H16 H 0.0916 0.4446 0.6534 0.034 Uiso 1 1 calc R U . . .
C17 C 0.1660(2) 0.33267(14) 0.67225(10) 0.0253(4) Uani 1 1 d . . . . .
C18 C 0.1706(2) 0.26428(15) 0.60170(10) 0.0285(4) Uani 1 1 d . . . . .
C19 C 0.3159(2) 0.26120(17) 0.59921(12) 0.0360(5) Uani 1 1 d . . . . .
H19A H 0.3219 0.2157 0.5553 0.054 Uiso 1 1 calc R U . . .
H19B H 0.3650 0.2466 0.6393 0.054 Uiso 1 1 calc R U . . .
H19C H 0.3535 0.3194 0.6015 0.054 Uiso 1 1 calc R U . . .
C20 C 0.0979(3) 0.29162(18) 0.53993(12) 0.0409(6) Uani 1 1 d . . . . .
H20A H 0.1021 0.2467 0.4953 0.061 Uiso 1 1 calc R U . . .
H20B H 0.1399 0.3494 0.5437 0.061 Uiso 1 1 calc R U . . .
H20C H 0.0054 0.2962 0.5415 0.061 Uiso 1 1 calc R U . . .
C21 C 0.1045(2) 0.17361(14) 0.59497(10) 0.0276(4) Uani 1 1 d . . . . .
C22 C -0.0271(2) 0.16602(14) 0.59739(10) 0.0281(4) Uani 1 1 d . . . . .
H22 H -0.0773 0.2180 0.5978 0.034 Uiso 1 1 calc R U . . .
C23 C -0.0941(2) 0.08834(15) 0.59586(10) 0.0317(5) Uani 1 1 d . . . . .
C24 C -0.0254(2) 0.01475(15) 0.59044(12) 0.0364(5) Uani 1 1 d . . . . .
H24 H -0.0721 -0.0434 0.5858 0.044 Uiso 1 1 calc R U . . .
C25 C 0.1050(2) 0.01997(15) 0.58670(12) 0.0369(5) Uani 1 1 d . . . . .
H25 H 0.1515 -0.0345 0.5799 0.044 Uiso 1 1 calc R U . . .
C26 C 0.1704(2) 0.09863(15) 0.58894(11) 0.0311(5) Uani 1 1 d . . . . .
H26 H 0.2626 0.1001 0.5830 0.037 Uiso 1 1 calc R U . . .
C27 C -0.2383(2) 0.08804(16) 0.60073(11) 0.0360(5) Uani 1 1 d . . . . .
C28 C -0.3199(3) 0.1137(2) 0.54002(13) 0.0561(8) Uani 1 1 d . . . . .
H28A H -0.3105 0.0724 0.4950 0.084 Uiso 1 1 calc R U . . .
H28B H -0.2879 0.1745 0.5453 0.084 Uiso 1 1 calc R U . . .
H28C H -0.4130 0.1105 0.5411 0.084 Uiso 1 1 calc R U . . .
C29 C -0.2991(3) -0.00457(18) 0.59285(16) 0.0564(8) Uani 1 1 d . . . . .
H29A H -0.3918 -0.0027 0.5945 0.085 Uiso 1 1 calc R U . . .
H29B H -0.2508 -0.0226 0.6313 0.085 Uiso 1 1 calc R U . . .
H29C H -0.2935 -0.0476 0.5477 0.085 Uiso 1 1 calc R U . . .
C30 C -0.2466(2) 0.15413(13) 0.67171(10) 0.0252(4) Uani 1 1 d . . . . .
C31 C -0.3466(2) 0.20663(14) 0.68390(11) 0.0290(4) Uani 1 1 d . . . . .
H31 H -0.4175 0.2141 0.6496 0.035 Uiso 1 1 calc R U . . .
C32 C -0.3221(2) 0.24687(13) 0.75762(11) 0.0280(4) Uani 1 1 d . . . . .
H32 H -0.3737 0.2865 0.7828 0.034 Uiso 1 1 calc R U . . .
C34 C 0.4279(2) 0.80009(13) 0.90417(10) 0.0268(4) Uani 1 1 d . . . . .
C35 C 0.3970(2) 0.75764(17) 0.95685(12) 0.0362(5) Uani 1 1 d . . . . .
H35A H 0.3026 0.7562 0.9550 0.054 Uiso 1 1 calc R U . . .
H35B H 0.4479 0.7930 1.0045 0.054 Uiso 1 1 calc R U . . .
H35C H 0.4209 0.6968 0.9444 0.054 Uiso 1 1 calc R U . . .
C36 C 0.3822(2) 0.89291(15) 0.92478(12) 0.0364(5) Uani 1 1 d . . . . .
H36A H 0.4000 0.9226 0.8927 0.055 Uiso 1 1 calc R U . . .
H36B H 0.4301 0.9282 0.9731 0.055 Uiso 1 1 calc R U . . .
H36C H 0.2873 0.8873 0.9218 0.055 Uiso 1 1 calc R U . . .
C38 C 0.6346(2) 0.72648(13) 0.89710(9) 0.0230(4) Uani 1 1 d . . . . .
H38 H 0.5798 0.6707 0.8911 0.028 Uiso 1 1 calc R U . . .
C39 C 0.7679(2) 0.72298(13) 0.89949(9) 0.0239(4) Uani 1 1 d . . . . .
C40 C 0.8469(2) 0.80316(14) 0.91707(10) 0.0289(4) Uani 1 1 d . . . . .
H40 H 0.9443 0.8037 0.9223 0.035 Uiso 1 1 calc R U . . .
C41 C 0.7921(2) 0.88276(14) 0.93148(11) 0.0319(5) Uani 1 1 d . . . . .
H41 H 0.8498 0.9399 0.9444 0.038 Uiso 1 1 calc R U . . .
C42 C 0.6583(2) 0.88422(13) 0.92803(10) 0.0284(4) Uani 1 1 d . . . . .
H42 H 0.6209 0.9423 0.9399 0.034 Uiso 1 1 calc R U . . .
C43 C 0.5767(2) 0.80511(13) 0.91036(10) 0.0242(4) Uani 1 1 d . . . . .
C44 C 0.8184(2) 0.63189(14) 0.88191(10) 0.0258(4) Uani 1 1 d . . . . .
C45 C 0.8040(3) 0.59240(14) 0.93877(11) 0.0328(5) Uani 1 1 d . . . . .
H45A H 0.7107 0.5851 0.9390 0.049 Uiso 1 1 calc R U . . .
H45B H 0.8546 0.6327 0.9850 0.049 Uiso 1 1 calc R U . . .
H45C H 0.8374 0.5343 0.9285 0.049 Uiso 1 1 calc R U . . .
C46 C 0.9639(2) 0.63922(16) 0.88070(12) 0.0355(5) Uani 1 1 d . . . . .
H46A H 0.9935 0.5800 0.8697 0.053 Uiso 1 1 calc R U . . .
H46B H 1.0167 0.6782 0.9269 0.053 Uiso 1 1 calc R U . . .
H46C H 0.9748 0.6642 0.8447 0.053 Uiso 1 1 calc R U . . .
C47 C 0.7403(2) 0.57072(13) 0.80950(10) 0.0237(4) Uani 1 1 d . . . . .
C48 C 0.6851(2) 0.48321(13) 0.78938(10) 0.0264(4) Uani 1 1 d . . . . .
H48 H 0.6781 0.4502 0.8192 0.032 Uiso 1 1 calc R U . . .
C49 C 0.6411(2) 0.45304(13) 0.71462(11) 0.0265(4) Uani 1 1 d . . . . .
H49 H 0.5985 0.3958 0.6843 0.032 Uiso 1 1 calc R U . . .
C50 C 0.6734(2) 0.52498(13) 0.69529(10) 0.0235(4) Uani 1 1 d . . . . .
C51 C 0.6658(2) 0.52727(14) 0.62165(10) 0.0271(4) Uani 1 1 d . . . . .
C52 C 0.8062(2) 0.52752(17) 0.61126(12) 0.0368(5) Uani 1 1 d . . . . .
H52A H 0.8045 0.5296 0.5645 0.055 Uiso 1 1 calc R U . . .
H52B H 0.8417 0.4733 0.6155 0.055 Uiso 1 1 calc R U . . .
H52C H 0.8622 0.5798 0.6472 0.055 Uiso 1 1 calc R U . . .
C53 C 0.5810(3) 0.44372(14) 0.56556(11) 0.0342(5) Uani 1 1 d . . . . .
H53A H 0.5809 0.4447 0.5186 0.051 Uiso 1 1 calc R U . . .
H53B H 0.4904 0.4428 0.5711 0.051 Uiso 1 1 calc R U . . .
H53C H 0.6176 0.3904 0.5713 0.051 Uiso 1 1 calc R U . . .
C54 C 0.6042(2) 0.61028(13) 0.61468(9) 0.0248(4) Uani 1 1 d . . . . .
C55 C 0.4796(2) 0.62337(13) 0.62709(10) 0.0241(4) Uani 1 1 d . . . . .
H55 H 0.4282 0.5735 0.6328 0.029 Uiso 1 1 calc R U . . .
C56 C 0.4170(2) 0.69741(13) 0.62417(10) 0.0264(4) Uani 1 1 d . . . . .
C57 C 0.4825(2) 0.76074(14) 0.60607(11) 0.0315(5) Uani 1 1 d . . . . .
H57 H 0.4385 0.8132 0.6007 0.038 Uiso 1 1 calc R U . . .
C58 C 0.6054(3) 0.74908(14) 0.59250(11) 0.0338(5) Uani 1 1 d . . . . .
H58 H 0.6516 0.7954 0.5802 0.041 Uiso 1 1 calc R U . . .
C59 C 0.6674(2) 0.67515(15) 0.59711(10) 0.0304(5) Uani 1 1 d . . . . .
H59 H 0.7552 0.6672 0.5859 0.036 Uiso 1 1 calc R U . . .
C60 C 0.2812(2) 0.70594(13) 0.64036(11) 0.0283(4) Uani 1 1 d . . . . .
C61 C 0.1827(2) 0.62787(16) 0.58501(12) 0.0370(5) Uani 1 1 d . . . . .
H61A H 0.1805 0.6288 0.5378 0.056 Uiso 1 1 calc R U . . .
H61B H 0.0945 0.6338 0.5935 0.056 Uiso 1 1 calc R U . . .
H61C H 0.2104 0.5714 0.5885 0.056 Uiso 1 1 calc R U . . .
C62 C 0.2283(3) 0.79242(16) 0.63500(13) 0.0380(5) Uani 1 1 d . . . . .
H62A H 0.2238 0.7942 0.5878 0.057 Uiso 1 1 calc R U . . .
H62B H 0.2876 0.8438 0.6701 0.057 Uiso 1 1 calc R U . . .
H62C H 0.1400 0.7943 0.6437 0.057 Uiso 1 1 calc R U . . .
C63 C 0.2878(2) 0.70449(12) 0.71432(10) 0.0240(4) Uani 1 1 d . . . . .
C64 C 0.1950(2) 0.66211(13) 0.73524(12) 0.0297(4) Uani 1 1 d . . . . .
H64 H 0.1184 0.6231 0.7057 0.036 Uiso 1 1 calc R U . . .
C65 C 0.2371(2) 0.68862(13) 0.80913(12) 0.0292(4) Uani 1 1 d . . . . .
H65 H 0.1945 0.6708 0.8392 0.035 Uiso 1 1 calc R U . . .
C66 C 0.3519(2) 0.74543(12) 0.82906(10) 0.0241(4) Uani 1 1 d . . . . .
O2 O 0.8466(12) 0.8627(6) 0.7424(7) 0.0399(14) Uani 0.589(4) 1 d D . P A 1
C71 C 0.9470(8) 0.8037(7) 0.7372(4) 0.0504(13) Uani 0.589(4) 1 d D U P A 1
H71A H 0.9588 0.7815 0.6887 0.060 Uiso 0.589(4) 1 calc R U P A 1
H71B H 0.9241 0.7522 0.7506 0.060 Uiso 0.589(4) 1 calc R U P A 1
C72 C 1.0723(9) 0.8610(4) 0.7888(6) 0.0479(12) Uani 0.589(4) 1 d D U P A 1
H72A H 1.0789 0.8611 0.8372 0.057 Uiso 0.589(4) 1 calc R U P A 1
H72B H 1.1527 0.8405 0.7740 0.057 Uiso 0.589(4) 1 calc R U P A 1
C73 C 1.0506(6) 0.9508(5) 0.7838(4) 0.0556(13) Uani 0.589(4) 1 d D U P A 1
H73A H 1.0670 0.9554 0.7399 0.067 Uiso 0.589(4) 1 calc R U P A 1
H73B H 1.1068 0.9991 0.8247 0.067 Uiso 0.589(4) 1 calc R U P A 1
C74 C 0.9028(4) 0.9523(3) 0.7837(3) 0.0451(8) Uani 0.589(4) 1 d D U P A 1
H74A H 0.8907 0.9686 0.8321 0.054 Uiso 0.589(4) 1 calc R U P A 1
H74B H 0.8630 0.9948 0.7620 0.054 Uiso 0.589(4) 1 calc R U P A 1
O2A O 0.8556(18) 0.8615(9) 0.7543(10) 0.0399(14) Uani 0.411(4) 1 d D . P A 2
C71A C 0.9678(13) 0.8133(10) 0.7604(6) 0.0504(13) Uani 0.411(4) 1 d D U P A 2
H71C H 0.9714 0.7710 0.7140 0.060 Uiso 0.411(4) 1 calc R U P A 2
H71D H 0.9657 0.7801 0.7929 0.060 Uiso 0.411(4) 1 calc R U P A 2
C72A C 1.0846(13) 0.8862(6) 0.7898(9) 0.0479(12) Uani 0.411(4) 1 d D U P A 2
H72C H 1.1028 0.9127 0.8416 0.057 Uiso 0.411(4) 1 calc R U P A 2
H72D H 1.1649 0.8627 0.7768 0.057 Uiso 0.411(4) 1 calc R U P A 2
C73A C 1.0409(8) 0.9529(7) 0.7562(5) 0.0556(13) Uani 0.411(4) 1 d D U P A 2
H73C H 1.0888 0.9525 0.7200 0.067 Uiso 0.411(4) 1 calc R U P A 2
H73D H 1.0551 1.0136 0.7916 0.067 Uiso 0.411(4) 1 calc R U P A 2
C74A C 0.8956(6) 0.9223(4) 0.7234(4) 0.0451(8) Uani 0.411(4) 1 d D U P A 2
H74C H 0.8445 0.9738 0.7324 0.054 Uiso 0.411(4) 1 calc R U P A 2
H74D H 0.8800 0.8926 0.6719 0.054 Uiso 0.411(4) 1 calc R U P A 2
O1 O 0.3374(5) 0.0541(4) 0.7456(2) 0.0406(11) Uani 0.621(3) 1 d D . P B 3
C67 C 0.4115(5) 0.0552(3) 0.8124(2) 0.0394(8) Uani 0.621(3) 1 d D U P B 3
H67A H 0.3531 0.0368 0.8382 0.047 Uiso 0.621(3) 1 calc R U P B 3
H67B H 0.4571 0.1156 0.8412 0.047 Uiso 0.621(3) 1 calc R U P B 3
C68 C 0.5104(7) -0.0102(5) 0.7966(3) 0.0342(9) Uani 0.621(3) 1 d D U P B 3
H68A H 0.4704 -0.0723 0.7840 0.041 Uiso 0.621(3) 1 calc R U P B 3
H68B H 0.5885 0.0032 0.8369 0.041 Uiso 0.621(3) 1 calc R U P B 3
C69 C 0.5462(4) 0.0060(3) 0.7333(2) 0.0342(8) Uani 0.621(3) 1 d D U P B 3
H69A H 0.6216 0.0533 0.7490 0.041 Uiso 0.621(3) 1 calc R U P B 3
H69B H 0.5690 -0.0491 0.7012 0.041 Uiso 0.621(3) 1 calc R U P B 3
C70 C 0.4214(4) 0.0351(3) 0.6971(2) 0.0394(7) Uani 0.621(3) 1 d D U P B 3
H70A H 0.4434 0.0889 0.6863 0.047 Uiso 0.621(3) 1 calc R U P B 3
H70B H 0.3764 -0.0129 0.6527 0.047 Uiso 0.621(3) 1 calc R U P B 3
O1A O 0.3295(10) 0.0686(7) 0.7685(5) 0.0406(11) Uani 0.379(3) 1 d D . P B 4
C67A C 0.3924(8) 0.0148(5) 0.8063(4) 0.0394(8) Uani 0.379(3) 1 d D U P B 4
H67C H 0.3298 -0.0366 0.8005 0.047 Uiso 0.379(3) 1 calc R U P B 4
H67D H 0.4231 0.0502 0.8571 0.047 Uiso 0.379(3) 1 calc R U P B 4
C68A C 0.5095(11) -0.0174(8) 0.7762(5) 0.0342(9) Uani 0.379(3) 1 d D U P B 4
H68C H 0.5914 -0.0049 0.8141 0.041 Uiso 0.379(3) 1 calc R U P B 4
H68D H 0.4932 -0.0821 0.7492 0.041 Uiso 0.379(3) 1 calc R U P B 4
C69A C 0.5193(8) 0.0358(5) 0.7282(4) 0.0342(8) Uani 0.379(3) 1 d D U P B 4
H69C H 0.4830 -0.0010 0.6781 0.041 Uiso 0.379(3) 1 calc R U P B 4
H69D H 0.6117 0.0600 0.7351 0.041 Uiso 0.379(3) 1 calc R U P B 4
C70A C 0.4350(6) 0.1103(4) 0.7525(4) 0.0394(7) Uani 0.379(3) 1 d D U P B 4
H70C H 0.4866 0.1592 0.7946 0.047 Uiso 0.379(3) 1 calc R U P B 4
H70D H 0.4013 0.1346 0.7147 0.047 Uiso 0.379(3) 1 calc R U P B 4


_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
K1 O1A 2.655(9) . ?
K1 O1 2.813(5) . ?
K1 N2 2.8503(18) . ?
K1 N1 2.8951(18) . ?
K1 C6 3.1235(19) . ?
K1 C7 3.1353(19) . ?
K1 C22 3.163(2) . ?
K1 C21 3.178(2) . ?
K1 C23 3.190(2) . ?
K1 C24 3.202(2) . ?
K1 C26 3.202(2) . ?
K1 C25 3.209(2) . ?
K3 O2A 2.633(15) . ?
K3 O2 2.684(10) . ?
K3 N4 2.8187(18) . ?
K3 N3 2.8610(17) . ?
K3 C55 3.102(2) . ?
K3 C38 3.1298(18) . ?
K3 C56 3.160(2) . ?
K3 C39 3.1786(19) . ?
K3 C54 3.1896(19) . ?
K3 C43 3.2144(18) . ?
K3 C40 3.279(2) . ?
K3 C57 3.281(2) . ?
N1 C30 1.378(3) . ?
N1 C1 1.380(2) . ?
N1 K2 3.1525(16) . ?
N2 C17 1.368(3) . ?
N2 C14 1.368(3) . ?
K2 C32 3.024(2) . ?
K2 C31 3.050(2) . ?
K2 C15 3.053(2) . ?
K2 C16 3.069(2) . ?
K2 C1 3.0709(19) . ?
K2 C49 3.089(2) 1_455 ?
K2 C30 3.121(2) . ?
K2 C48 3.235(2) 1_455 ?
K2 C14 3.323(2) . ?
K2 C17 3.334(2) . ?
K2 C6 3.461(2) . ?
N3 C50 1.363(3) . ?
N3 C47 1.369(2) . ?
N3 K4 3.4322(18) . ?
N4 C63 1.375(3) . ?
N4 C66 1.379(3) . ?
N4 K4 3.2587(17) . ?
K4 C64 3.014(2) . ?
K4 C49 3.029(2) . ?
K4 C65 3.030(2) . ?
K4 C15 3.046(2) . ?
K4 C48 3.092(2) . ?
K4 C63 3.146(2) . ?
K4 C66 3.1727(19) . ?
K4 C50 3.248(2) . ?
K4 C16 3.309(2) . ?
K4 C47 3.333(2) . ?
C1 C32 1.386(3) . ?
C1 C2 1.526(3) . ?
C2 C5 1.536(3) . ?
C2 C4 1.539(3) . ?
C2 C3 1.542(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.389(3) . ?
C5 C6 1.398(3) . ?
C6 C7 1.392(3) . ?
C6 H6 1.0000 . ?
C7 C8 1.397(3) . ?
C7 C11 1.534(3) . ?
C8 C9 1.388(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.387(3) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 C14 1.525(3) . ?
C11 C13 1.536(3) . ?
C11 C12 1.539(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.389(3) . ?
C15 C16 1.417(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.527(3) . ?
C18 C21 1.534(3) . ?
C18 C19 1.535(3) . ?
C18 C20 1.542(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.392(3) . ?
C21 C22 1.392(3) . ?
C22 C23 1.392(3) . ?
C22 H22 1.0000 . ?
C23 C24 1.390(3) . ?
C23 C27 1.535(3) . ?
C24 C25 1.385(3) . ?
C24 H24 1.0000 . ?
C25 C26 1.393(3) . ?
C25 H25 1.0000 . ?
C26 H26 1.0000 . ?
C27 C30 1.530(3) . ?
C27 C29 1.534(4) . ?
C27 C28 1.542(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.383(3) . ?
C31 C32 1.411(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C34 C66 1.528(3) . ?
C34 C43 1.531(3) . ?
C34 C36 1.533(3) . ?
C34 C35 1.546(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 C39 1.390(3) . ?
C38 C43 1.391(3) . ?
C38 H38 1.0000 . ?
C39 C40 1.394(3) . ?
C39 C44 1.529(3) . ?
C40 C41 1.388(3) . ?
C40 H40 1.0000 . ?
C41 C42 1.389(3) . ?
C41 H41 1.0000 . ?
C42 C43 1.394(3) . ?
C42 H42 1.0000 . ?
C44 C47 1.523(3) . ?
C44 C46 1.530(3) . ?
C44 C45 1.542(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.385(3) . ?
C48 C49 1.425(3) . ?
C48 K2 3.235(2) 1_655 ?
C48 H48 0.9500 . ?
C49 C50 1.392(3) . ?
C49 K2 3.089(2) 1_655 ?
C49 H49 0.9500 . ?
C50 C51 1.526(3) . ?
C51 C52 1.532(3) . ?
C51 C54 1.535(3) . ?
C51 C53 1.538(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.396(3) . ?
C54 C59 1.397(3) . ?
C55 C56 1.389(3) . ?
C55 H55 1.0000 . ?
C56 C57 1.397(3) . ?
C56 C60 1.532(3) . ?
C57 C58 1.384(3) . ?
C57 H57 1.0000 . ?
C58 C59 1.392(3) . ?
C58 H58 1.0000 . ?
C59 H59 1.0000 . ?
C60 C63 1.530(3) . ?
C60 C62 1.540(3) . ?
C60 C61 1.544(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.386(3) . ?
C64 C65 1.410(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.376(3) . ?
C65 H65 0.9500 . ?
O2 C74 1.431(10) . ?
O2 C71 1.438(7) . ?
C71 C72 1.534(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.498(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.548(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O2A C74A 1.426(10) . ?
O2A C71A 1.435(9) . ?
C71A C72A 1.525(8) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72A C73A 1.491(8) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C73A C74A 1.512(8) . ?
C73A K1 3.375(11) 1_665 ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
O1 C67 1.425(6) . ?
O1 C70 1.446(5) . ?
C67 C68 1.512(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.541(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.527(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O1A C70A 1.424(8) . ?
O1A C67A 1.433(8) . ?
C67A C68A 1.529(8) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C68A C69A 1.524(8) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C69A C70A 1.530(7) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?

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
O1A K1 N2 106.8(2) . . ?
O1 K1 N2 105.28(12) . . ?
O1A K1 N1 148.0(2) . . ?
O1 K1 N1 149.48(12) . . ?
N2 K1 N1 104.86(5) . . ?
O1A K1 C6 118.0(2) . . ?
O1 K1 C6 126.80(11) . . ?
N2 K1 C6 70.59(5) . . ?
N1 K1 C6 68.80(5) . . ?
O1A K1 C7 97.1(2) . . ?
O1 K1 C7 104.71(12) . . ?
N2 K1 C7 59.84(5) . . ?
N1 K1 C7 94.44(5) . . ?
C6 K1 C7 25.70(5) . . ?
O1A K1 C22 127.29(18) . . ?
O1 K1 C22 117.78(9) . . ?
N2 K1 C22 70.11(5) . . ?
N1 K1 C22 68.99(5) . . ?
C6 K1 C22 110.33(5) . . ?
C7 K1 C22 120.79(5) . . ?
O1A K1 C21 106.33(17) . . ?
O1 K1 C21 97.40(9) . . ?
N2 K1 C21 58.50(5) . . ?
N1 K1 C21 94.20(5) . . ?
C6 K1 C21 119.75(5) . . ?
C7 K1 C21 117.91(5) . . ?
C22 K1 C21 25.36(5) . . ?
O1A K1 C23 123.0(2) . . ?
O1 K1 C23 114.32(11) . . ?
N2 K1 C23 95.31(6) . . ?
N1 K1 C23 57.88(5) . . ?
C6 K1 C23 118.88(6) . . ?
C7 K1 C23 138.45(6) . . ?
C22 K1 C23 25.31(6) . . ?
C21 K1 C23 45.26(6) . . ?
O1A K1 C24 98.5(2) . . ?
O1 K1 C24 90.37(11) . . ?
N2 K1 C24 110.20(6) . . ?
N1 K1 C24 74.80(5) . . ?
C6 K1 C24 142.09(6) . . ?
C7 K1 C24 163.51(6) . . ?
C22 K1 C24 43.93(6) . . ?
C21 K1 C24 52.11(6) . . ?
C23 K1 C24 25.13(6) . . ?
O1A K1 C26 83.59(18) . . ?
O1 K1 C26 74.19(9) . . ?
N2 K1 C26 75.07(5) . . ?
N1 K1 C26 109.41(5) . . ?
C6 K1 C26 143.42(6) . . ?
C7 K1 C26 133.19(6) . . ?
C22 K1 C26 43.98(6) . . ?
C21 K1 C26 25.20(6) . . ?
C23 K1 C26 52.07(6) . . ?
C24 K1 C26 44.38(6) . . ?
O1A K1 C25 80.0(2) . . ?
O1 K1 C25 70.81(10) . . ?
N2 K1 C25 99.83(6) . . ?
N1 K1 C25 99.36(6) . . ?
C6 K1 C25 161.13(6) . . ?
C7 K1 C25 158.02(6) . . ?
C22 K1 C25 50.83(6) . . ?
C21 K1 C25 44.34(6) . . ?
C23 K1 C25 44.19(6) . . ?
C24 K1 C25 24.95(6) . . ?
C26 K1 C25 25.09(6) . . ?
O2A K3 N4 149.7(3) . . ?
O2 K3 N4 147.3(2) . . ?
O2A K3 N3 105.0(3) . . ?
O2 K3 N3 106.8(2) . . ?
N4 K3 N3 105.24(5) . . ?
O2A K3 C55 119.7(4) . . ?
O2 K3 C55 115.4(3) . . ?
N4 K3 C55 70.48(5) . . ?
N3 K3 C55 69.86(5) . . ?
O2A K3 C38 122.8(4) . . ?
O2 K3 C38 128.1(3) . . ?
N4 K3 C38 70.00(5) . . ?
N3 K3 C38 69.62(5) . . ?
C55 K3 C38 111.37(5) . . ?
O2A K3 C56 116.0(4) . . ?
O2 K3 C56 110.8(3) . . ?
N4 K3 C56 59.59(5) . . ?
N3 K3 C56 95.38(5) . . ?
C55 K3 C56 25.61(5) . . ?
C38 K3 C56 121.13(5) . . ?
O2A K3 C39 101.2(4) . . ?
O2 K3 C39 106.5(3) . . ?
N4 K3 C39 95.36(5) . . ?
N3 K3 C39 58.88(5) . . ?
C55 K3 C39 120.77(5) . . ?
C38 K3 C39 25.43(5) . . ?
C56 K3 C39 139.73(5) . . ?
O2A K3 C54 98.8(4) . . ?
O2 K3 C54 95.5(3) . . ?
N4 K3 C54 95.89(5) . . ?
N3 K3 C54 58.24(5) . . ?
C55 K3 C54 25.58(5) . . ?
C38 K3 C54 119.92(5) . . ?
C56 K3 C54 45.50(5) . . ?
C39 K3 C54 116.91(5) . . ?
O2A K3 C43 120.0(4) . . ?
O2 K3 C43 124.3(3) . . ?
N4 K3 C43 58.38(5) . . ?
N3 K3 C43 94.75(5) . . ?
C55 K3 C43 120.26(5) . . ?
C38 K3 C43 25.28(5) . . ?
C56 K3 C43 117.66(6) . . ?
C39 K3 C43 45.04(5) . . ?
C54 K3 C43 138.25(5) . . ?
O2A K3 C40 79.4(4) . . ?
O2 K3 C40 84.7(3) . . ?
N4 K3 C40 109.23(5) . . ?
N3 K3 C40 76.17(5) . . ?
C55 K3 C40 144.22(5) . . ?
C38 K3 C40 43.54(5) . . ?
C56 K3 C40 164.20(5) . . ?
C39 K3 C40 24.87(5) . . ?
C54 K3 C40 132.47(6) . . ?
C43 K3 C40 51.15(5) . . ?
O2A K3 C57 91.9(4) . . ?
O2 K3 C57 86.6(3) . . ?
N4 K3 C57 76.91(5) . . ?
N3 K3 C57 109.29(5) . . ?
C55 K3 C57 43.66(5) . . ?
C38 K3 C57 144.82(6) . . ?
C56 K3 C57 24.95(5) . . ?
C39 K3 C57 164.11(5) . . ?
C54 K3 C57 51.41(5) . . ?
C43 K3 C57 133.62(6) . . ?
C40 K3 C57 170.81(6) . . ?
C30 N1 C1 104.92(16) . . ?
C30 N1 K1 121.65(12) . . ?
C1 N1 K1 123.33(13) . . ?
C30 N1 K2 76.04(11) . . ?
C1 N1 K2 73.90(10) . . ?
K1 N1 K2 87.05(4) . . ?
C17 N2 C14 105.80(17) . . ?
C17 N2 K1 118.94(13) . . ?
C14 N2 K1 116.76(12) . . ?
C32 K2 C31 26.86(6) . . ?
C32 K2 C15 151.51(6) . . ?
C31 K2 C15 165.72(6) . . ?
C32 K2 C16 166.62(6) . . ?
C31 K2 C16 148.02(6) . . ?
C15 K2 C16 26.77(6) . . ?
C32 K2 C1 26.27(6) . . ?
C31 K2 C1 42.93(6) . . ?
C15 K2 C1 128.67(6) . . ?
C16 K2 C1 141.65(6) . . ?
C32 K2 C49 74.62(6) . 1_455 ?
C31 K2 C49 76.43(6) . 1_455 ?
C15 K2 C49 117.85(6) . 1_455 ?
C16 K2 C49 118.51(6) . 1_455 ?
C1 K2 C49 99.39(6) . 1_455 ?
C32 K2 C30 42.59(5) . . ?
C31 K2 C30 25.87(6) . . ?
C15 K2 C30 140.08(6) . . ?
C16 K2 C30 126.83(6) . . ?
C1 K2 C30 41.36(5) . . ?
C49 K2 C30 101.71(6) 1_455 . ?
C32 K2 N1 43.27(5) . . ?
C31 K2 N1 43.13(5) . . ?
C15 K2 N1 123.42(5) . . ?
C16 K2 N1 123.37(5) . . ?
C1 K2 N1 25.58(5) . . ?
C49 K2 N1 116.49(5) 1_455 . ?
C30 K2 N1 25.37(5) . . ?
C32 K2 C48 70.53(5) . 1_455 ?
C31 K2 C48 84.07(6) . 1_455 ?
C15 K2 C48 108.80(6) . 1_455 ?
C16 K2 C48 122.26(6) . 1_455 ?
C1 K2 C48 89.22(5) . 1_455 ?
C49 K2 C48 25.91(5) 1_455 1_455 ?
C30 K2 C48 109.29(6) . 1_455 ?
N1 K2 C48 112.91(5) . 1_455 ?
C32 K2 C14 130.98(6) . . ?
C31 K2 C14 141.95(6) . . ?
C15 K2 C14 24.71(5) . . ?
C16 K2 C14 40.83(5) . . ?
C1 K2 C14 105.54(5) . . ?
C49 K2 C14 139.28(5) 1_455 . ?
C30 K2 C14 118.30(5) . . ?
N1 K2 C14 98.90(5) . . ?
C48 K2 C14 122.43(5) 1_455 . ?
C32 K2 C17 142.24(6) . . ?
C31 K2 C17 128.16(6) . . ?
C15 K2 C17 40.73(5) . . ?
C16 K2 C17 24.55(5) . . ?
C1 K2 C17 119.72(5) . . ?
C49 K2 C17 140.42(5) 1_455 . ?
C30 K2 C17 103.85(5) . . ?
N1 K2 C17 99.01(5) . . ?
C48 K2 C17 146.54(5) 1_455 . ?
C14 K2 C17 38.28(5) . . ?
C32 K2 C6 79.44(5) . . ?
C31 K2 C6 98.57(5) . . ?
C15 K2 C6 72.96(5) . . ?
C16 K2 C6 92.85(5) . . ?
C1 K2 C6 56.02(5) . . ?
C49 K2 C6 128.45(5) 1_455 . ?
C30 K2 C6 87.15(5) . . ?
N1 K2 C6 61.78(5) . . ?
C48 K2 C6 103.18(5) 1_455 . ?
C14 K2 C6 52.12(5) . . ?
C17 K2 C6 82.69(5) . . ?
C50 N3 C47 105.64(16) . . ?
C50 N3 K3 119.42(13) . . ?
C47 N3 K3 118.42(12) . . ?
C50 N3 K4 70.73(11) . . ?
C47 N3 K4 74.29(11) . . ?
K3 N3 K4 83.00(4) . . ?
C63 N4 C66 105.29(17) . . ?
C63 N4 K3 120.59(12) . . ?
C66 N4 K3 122.22(13) . . ?
C63 N4 K4 73.05(10) . . ?
C66 N4 K4 74.15(10) . . ?
K3 N4 K4 86.90(5) . . ?
C64 K4 C49 151.87(6) . . ?
C64 K4 C65 26.98(6) . . ?
C49 K4 C65 164.28(6) . . ?
C64 K4 C15 71.40(6) . . ?
C49 K4 C15 124.27(6) . . ?
C65 K4 C15 71.32(6) . . ?
C64 K4 C48 163.46(6) . . ?
C49 K4 C48 26.90(5) . . ?
C65 K4 C48 145.37(6) . . ?
C15 K4 C48 124.13(6) . . ?
C64 K4 C63 25.90(6) . . ?
C49 K4 C63 128.98(6) . . ?
C65 K4 C63 42.41(5) . . ?
C15 K4 C63 96.60(6) . . ?
C48 K4 C63 139.27(6) . . ?
C64 K4 C66 42.22(6) . . ?
C49 K4 C66 138.88(6) . . ?
C65 K4 C66 25.50(6) . . ?
C15 K4 C66 96.06(6) . . ?
C48 K4 C66 124.10(6) . . ?
C63 K4 C66 40.54(5) . . ?
C64 K4 C50 129.52(6) . . ?
C49 K4 C50 25.31(5) . . ?
C65 K4 C50 140.70(5) . . ?
C15 K4 C50 145.79(6) . . ?
C48 K4 C50 41.38(5) . . ?
C63 K4 C50 104.55(5) . . ?
C66 K4 C50 117.50(5) . . ?
C64 K4 N4 42.29(5) . . ?
C49 K4 N4 123.43(5) . . ?
C65 K4 N4 42.14(5) . . ?
C15 K4 N4 111.20(5) . . ?
C48 K4 N4 121.18(5) . . ?
C63 K4 N4 24.72(5) . . ?
C66 K4 N4 24.71(4) . . ?
C50 K4 N4 98.63(5) . . ?
C64 K4 C16 71.56(6) . . ?
C49 K4 C16 112.00(6) . . ?
C65 K4 C16 83.05(6) . . ?
C15 K4 C16 25.34(5) . . ?
C48 K4 C16 124.80(6) . . ?
C63 K4 C16 91.73(5) . . ?
C66 K4 C16 108.27(6) . . ?
C50 K4 C16 125.97(5) . . ?
N4 K4 C16 113.61(5) . . ?
C64 K4 C47 138.97(6) . . ?
C49 K4 C47 40.89(5) . . ?
C65 K4 C47 125.72(6) . . ?
C15 K4 C47 144.81(5) . . ?
C48 K4 C47 24.53(5) . . ?
C63 K4 C47 116.51(5) . . ?
C66 K4 C47 101.50(5) . . ?
C50 K4 C47 38.60(5) . . ?
N4 K4 C47 96.69(5) . . ?
C16 K4 C47 149.24(5) . . ?
C64 K4 N3 124.51(5) . . ?
C49 K4 N3 40.65(5) . . ?
C65 K4 N3 123.63(5) . . ?
C15 K4 N3 163.91(5) . . ?
C48 K4 N3 40.42(5) . . ?
C63 K4 N3 99.01(5) . . ?
C66 K4 N3 98.33(5) . . ?
C50 K4 N3 23.34(4) . . ?
N4 K4 N3 84.80(4) . . ?
C16 K4 N3 149.29(5) . . ?
C47 K4 N3 23.29(4) . . ?
N1 C1 C32 111.07(18) . . ?
N1 C1 C2 121.96(19) . . ?
C32 C1 C2 126.71(19) . . ?
N1 C1 K2 80.52(10) . . ?
C32 C1 K2 74.97(12) . . ?
C2 C1 K2 116.76(12) . . ?
C1 C2 C5 110.53(16) . . ?
C1 C2 C4 108.90(18) . . ?
C5 C2 C4 111.4(2) . . ?
C1 C2 C3 110.19(19) . . ?
C5 C2 C3 108.77(18) . . ?
C4 C2 C3 107.0(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 117.2(2) . . ?
C10 C5 C2 123.79(18) . . ?
C6 C5 C2 119.03(19) . . ?
C10 C5 K1 81.62(12) . . ?
C6 C5 K1 73.07(11) . . ?
C2 C5 K1 115.35(12) . . ?
C7 C6 C5 123.53(19) . . ?
C7 C6 K1 77.62(11) . . ?
C5 C6 K1 81.59(11) . . ?
C7 C6 K2 117.25(12) . . ?
C5 C6 K2 108.77(13) . . ?
K1 C6 K2 78.37(4) . . ?
C7 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
K1 C6 H6 118.1 . . ?
K2 C6 H6 40.2 . . ?
C6 C7 C8 117.56(18) . . ?
C6 C7 C11 118.41(18) . . ?
C8 C7 C11 124.04(19) . . ?
C6 C7 K1 76.67(11) . . ?
C8 C7 K1 81.30(11) . . ?
C11 C7 K1 111.60(11) . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 K1 81.87(12) . . ?
C7 C8 K1 73.43(11) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
K1 C8 H8 119.9 . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 K1 77.62(12) . . ?
C8 C9 K1 73.78(11) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
K1 C9 H9 119.5 . . ?
C9 C10 C5 120.66(19) . . ?
C9 C10 K1 78.33(12) . . ?
C5 C10 K1 73.96(11) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
K1 C10 H10 119.7 . . ?
C14 C11 C7 109.34(16) . . ?
C14 C11 C13 108.36(17) . . ?
C7 C11 C13 111.25(18) . . ?
C14 C11 C12 111.18(17) . . ?
C7 C11 C12 108.40(16) . . ?
C13 C11 C12 108.32(18) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 110.96(18) . . ?
N2 C14 C11 119.87(18) . . ?
C15 C14 C11 128.93(18) . . ?
N2 C14 K2 85.24(12) . . ?
C15 C14 K2 66.71(12) . . ?
C11 C14 K2 120.23(12) . . ?
N2 C14 K4 101.81(11) . . ?
C15 C14 K4 59.00(11) . . ?
C11 C14 K4 103.89(12) . . ?
K2 C14 K4 124.14(6) . . ?
C14 C15 C16 106.04(18) . . ?
C14 C15 K4 97.98(13) . . ?
C16 C15 K4 87.79(13) . . ?
C14 C15 K2 88.58(12) . . ?
C16 C15 K2 77.25(12) . . ?
K4 C15 K2 164.85(8) . . ?
C14 C15 H15 127.0 . . ?
C16 C15 H15 127.0 . . ?
K4 C15 H15 85.2 . . ?
K2 C15 H15 101.8 . . ?
C17 C16 C15 105.96(18) . . ?
C17 C16 K2 88.48(12) . . ?
C15 C16 K2 75.98(12) . . ?
C17 C16 K4 103.50(14) . . ?
C15 C16 K4 66.87(12) . . ?
K2 C16 K4 142.77(7) . . ?
C17 C16 H16 127.0 . . ?
C15 C16 H16 127.0 . . ?
K2 C16 H16 102.9 . . ?
K4 C16 H16 97.6 . . ?
N2 C17 C16 111.21(18) . . ?
N2 C17 C18 119.48(18) . . ?
C16 C17 C18 129.09(18) . . ?
N2 C17 K2 84.79(11) . . ?
C16 C17 K2 66.97(12) . . ?
C18 C17 K2 120.41(13) . . ?
C17 C18 C21 109.06(16) . . ?
C17 C18 C19 107.84(18) . . ?
C21 C18 C19 111.86(18) . . ?
C17 C18 C20 111.06(19) . . ?
C21 C18 C20 109.03(18) . . ?
C19 C18 C20 107.99(18) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 117.8(2) . . ?
C26 C21 C18 123.5(2) . . ?
C22 C21 C18 118.70(19) . . ?
C26 C21 K1 78.36(12) . . ?
C22 C21 K1 76.70(11) . . ?
C18 C21 K1 112.73(12) . . ?
C23 C22 C21 123.3(2) . . ?
C23 C22 K1 78.44(12) . . ?
C21 C22 K1 77.93(12) . . ?
C23 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
K1 C22 H22 118.3 . . ?
C24 C23 C22 117.6(2) . . ?
C24 C23 C27 123.4(2) . . ?
C22 C23 C27 119.0(2) . . ?
C24 C23 K1 77.91(13) . . ?
C22 C23 K1 76.25(12) . . ?
C27 C23 K1 115.14(13) . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 K1 77.83(13) . . ?
C23 C24 K1 76.96(12) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
K1 C24 H24 119.8 . . ?
C24 C25 C26 121.1(2) . . ?
C24 C25 K1 77.22(12) . . ?
C26 C25 K1 77.16(12) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
K1 C25 H25 119.4 . . ?
C21 C26 C25 119.9(2) . . ?
C21 C26 K1 76.44(11) . . ?
C25 C26 K1 77.75(12) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
K1 C26 H26 120.0 . . ?
C30 C27 C29 108.80(19) . . ?
C30 C27 C23 109.86(17) . . ?
C29 C27 C23 111.8(2) . . ?
C30 C27 C28 110.3(2) . . ?
C29 C27 C28 107.2(2) . . ?
C23 C27 C28 108.90(19) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 C31 111.45(17) . . ?
N1 C30 C27 121.91(19) . . ?
C31 C30 C27 126.2(2) . . ?
N1 C30 K2 78.59(11) . . ?
C31 C30 K2 74.21(12) . . ?
C27 C30 K2 120.44(13) . . ?
C30 C31 C32 106.14(19) . . ?
C30 C31 K2 79.93(12) . . ?
C32 C31 K2 75.52(12) . . ?
C30 C31 H31 126.9 . . ?
C32 C31 H31 126.9 . . ?
K2 C31 H31 110.7 . . ?
C1 C32 C31 106.41(18) . . ?
C1 C32 K2 78.76(12) . . ?
C31 C32 K2 77.61(12) . . ?
C1 C32 H32 126.8 . . ?
C31 C32 H32 126.8 . . ?
K2 C32 H32 110.0 . . ?
C66 C34 C43 110.47(16) . . ?
C66 C34 C36 109.06(18) . . ?
C43 C34 C36 111.66(18) . . ?
C66 C34 C35 110.77(18) . . ?
C43 C34 C35 108.31(17) . . ?
C36 C34 C35 106.50(18) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C38 C43 123.47(18) . . ?
C39 C38 K3 79.24(11) . . ?
C43 C38 K3 80.76(11) . . ?
C39 C38 H38 118.1 . . ?
C43 C38 H38 118.1 . . ?
K3 C38 H38 118.1 . . ?
C38 C39 C40 117.60(19) . . ?
C38 C39 C44 118.24(18) . . ?
C40 C39 C44 124.15(19) . . ?
C38 C39 K3 75.32(11) . . ?
C40 C39 K3 81.60(12) . . ?
C44 C39 K3 111.81(11) . . ?
C41 C40 C39 120.1(2) . . ?
C41 C40 K3 80.75(13) . . ?
C39 C40 K3 73.53(11) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
K3 C40 H40 119.9 . . ?
C40 C41 C42 121.04(19) . . ?
C40 C41 K3 75.11(12) . . ?
C42 C41 K3 76.72(12) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
K3 C41 H41 119.5 . . ?
C41 C42 C43 120.13(19) . . ?
C41 C42 K3 79.25(12) . . ?
C43 C42 K3 73.57(11) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
K3 C42 H42 119.9 . . ?
C38 C43 C42 117.6(2) . . ?
C38 C43 C34 118.60(18) . . ?
C42 C43 C34 123.79(18) . . ?
C38 C43 K3 73.96(10) . . ?
C42 C43 K3 81.86(11) . . ?
C34 C43 K3 113.06(12) . . ?
C47 C44 C39 109.91(16) . . ?
C47 C44 C46 107.77(16) . . ?
C39 C44 C46 111.44(18) . . ?
C47 C44 C45 110.62(17) . . ?
C39 C44 C45 108.68(16) . . ?
C46 C44 C45 108.42(18) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N3 C47 C48 111.51(17) . . ?
N3 C47 C44 119.49(18) . . ?
C48 C47 C44 128.57(18) . . ?
N3 C47 K4 82.43(12) . . ?
C48 C47 K4 67.93(12) . . ?
C44 C47 K4 123.47(12) . . ?
C47 C48 C49 105.75(17) . . ?
C47 C48 K4 87.54(12) . . ?
C49 C48 K4 74.10(12) . . ?
C47 C48 K2 109.64(13) . 1_655 ?
C49 C48 K2 71.31(11) . 1_655 ?
K4 C48 K2 144.40(7) . 1_655 ?
C47 C48 H48 127.1 . . ?
C49 C48 H48 127.1 . . ?
K4 C48 H48 105.2 . . ?
K2 C48 H48 89.3 1_655 . ?
C50 C49 C48 105.67(17) . . ?
C50 C49 K4 86.18(12) . . ?
C48 C49 K4 79.00(12) . . ?
C50 C49 K2 107.05(13) . 1_655 ?
C48 C49 K2 82.78(12) . 1_655 ?
K4 C49 K2 159.88(8) . 1_655 ?
C50 C49 H49 127.2 . . ?
C48 C49 H49 127.2 . . ?
K4 C49 H49 102.3 . . ?
K2 C49 H49 82.0 1_655 . ?
N3 C50 C49 111.41(17) . . ?
N3 C50 C51 119.67(18) . . ?
C49 C50 C51 128.50(18) . . ?
N3 C50 K4 85.92(11) . . ?
C49 C50 K4 68.51(11) . . ?
C51 C50 K4 119.47(13) . . ?
C50 C51 C52 107.61(17) . . ?
C50 C51 C54 109.33(15) . . ?
C52 C51 C54 111.86(18) . . ?
C50 C51 C53 110.52(17) . . ?
C52 C51 C53 108.32(18) . . ?
C54 C51 C53 109.20(17) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C59 117.41(19) . . ?
C55 C54 C51 119.27(18) . . ?
C59 C54 C51 123.32(19) . . ?
C55 C54 K3 73.71(11) . . ?
C59 C54 K3 82.21(12) . . ?
C51 C54 K3 112.79(11) . . ?
C56 C55 C54 123.75(19) . . ?
C56 C55 K3 79.53(11) . . ?
C54 C55 K3 80.71(11) . . ?
C56 C55 K4 112.05(13) . . ?
C54 C55 K4 114.88(13) . . ?
K3 C55 K4 78.99(4) . . ?
C56 C55 H55 117.9 . . ?
C54 C55 H55 117.9 . . ?
K3 C55 H55 117.9 . . ?
K4 C55 H55 39.0 . . ?
C55 C56 C57 117.4(2) . . ?
C55 C56 C60 119.35(18) . . ?
C57 C56 C60 123.28(19) . . ?
C55 C56 K3 74.87(12) . . ?
C57 C56 K3 82.39(13) . . ?
C60 C56 K3 112.28(12) . . ?
C58 C57 C56 120.3(2) . . ?
C58 C57 K3 80.79(13) . . ?
C56 C57 K3 72.66(12) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
K3 C57 H57 119.8 . . ?
C57 C58 C59 121.3(2) . . ?
C57 C58 K3 75.14(12) . . ?
C59 C58 K3 76.04(12) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 H58 119.3 . . ?
K3 C58 H58 119.3 . . ?
C58 C59 C54 119.9(2) . . ?
C58 C59 K3 79.82(12) . . ?
C54 C59 K3 73.02(11) . . ?
C58 C59 H59 120.0 . . ?
C54 C59 H59 120.0 . . ?
K3 C59 H59 120.0 . . ?
C63 C60 C56 110.62(17) . . ?
C63 C60 C62 108.66(17) . . ?
C56 C60 C62 111.81(18) . . ?
C63 C60 C61 110.20(18) . . ?
C56 C60 C61 108.53(17) . . ?
C62 C60 C61 106.96(19) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N4 C63 C64 110.87(18) . . ?
N4 C63 C60 121.49(18) . . ?
C64 C63 C60 127.31(19) . . ?
N4 C63 K4 82.23(11) . . ?
C64 C63 K4 71.73(12) . . ?
C60 C63 K4 118.75(12) . . ?
C63 C64 C65 106.21(19) . . ?
C63 C64 K4 82.37(12) . . ?
C65 C64 K4 77.13(13) . . ?
C63 C64 H64 126.9 . . ?
C65 C64 H64 126.9 . . ?
K4 C64 H64 107.2 . . ?
C66 C65 C64 106.55(18) . . ?
C66 C65 K4 83.06(12) . . ?
C64 C65 K4 75.88(12) . . ?
C66 C65 H65 126.7 . . ?
C64 C65 H65 126.7 . . ?
K4 C65 H65 107.8 . . ?
C65 C66 N4 111.07(18) . . ?
C65 C66 C34 126.79(18) . . ?
N4 C66 C34 121.81(18) . . ?
C65 C66 K4 71.44(12) . . ?
N4 C66 K4 81.14(11) . . ?
C34 C66 K4 120.16(13) . . ?
C74 O2 C71 111.0(9) . . ?
C74 O2 K3 127.0(7) . . ?
C71 O2 K3 103.0(5) . . ?
O2 C71 C72 104.5(8) . . ?
O2 C71 K3 52.0(4) . . ?
C72 C71 K3 130.0(6) . . ?
O2 C71 H71A 110.8 . . ?
C72 C71 H71A 110.8 . . ?
K3 C71 H71A 118.6 . . ?
O2 C71 H71B 110.8 . . ?
C72 C71 H71B 110.8 . . ?
K3 C71 H71B 59.7 . . ?
H71A C71 H71B 108.9 . . ?
C73 C72 C71 101.4(8) . . ?
C73 C72 H72A 111.5 . . ?
C71 C72 H72A 111.5 . . ?
C73 C72 H72B 111.5 . . ?
C71 C72 H72B 111.5 . . ?
H72A C72 H72B 109.3 . . ?
C72 C73 C74 100.9(6) . . ?
C72 C73 H73A 111.6 . . ?
C74 C73 H73A 111.6 . . ?
C72 C73 H73B 111.6 . . ?
C74 C73 H73B 111.6 . . ?
H73A C73 H73B 109.4 . . ?
O2 C74 C73 103.1(6) . . ?
O2 C74 H74A 111.1 . . ?
C73 C74 H74A 111.1 . . ?
O2 C74 H74B 111.1 . . ?
C73 C74 H74B 111.1 . . ?
H74A C74 H74B 109.1 . . ?
C74A O2A C71A 101.8(13) . . ?
C74A O2A K3 143.8(11) . . ?
C71A O2A K3 109.1(8) . . ?
O2A C71A C72A 103.4(13) . . ?
O2A C71A K3 47.3(6) . . ?
C72A C71A K3 143.2(9) . . ?
O2A C71A H71C 111.1 . . ?
C72A C71A H71C 111.1 . . ?
K3 C71A H71C 101.8 . . ?
O2A C71A H71D 111.1 . . ?
C72A C71A H71D 111.1 . . ?
K3 C71A H71D 71.4 . . ?
H71C C71A H71D 109.0 . . ?
C73A C72A C71A 103.7(12) . . ?
C73A C72A H72C 111.0 . . ?
C71A C72A H72C 111.0 . . ?
C73A C72A H72D 111.0 . . ?
C71A C72A H72D 111.0 . . ?
H72C C72A H72D 109.0 . . ?
C72A C73A C74A 103.4(9) . . ?
C72A C73A K1 145.8(7) . 1_665 ?
C74A C73A K1 109.9(5) . 1_665 ?
C72A C73A H73C 111.1 . . ?
C74A C73A H73C 111.1 . . ?
K1 C73A H73C 63.5 1_665 . ?
C72A C73A H73D 111.1 . . ?
C74A C73A H73D 111.1 . . ?
K1 C73A H73D 49.6 1_665 . ?
H73C C73A H73D 109.0 . . ?
O2A C74A C73A 107.6(10) . . ?
O2A C74A H74C 110.2 . . ?
C73A C74A H74C 110.2 . . ?
O2A C74A H74D 110.2 . . ?
C73A C74A H74D 110.2 . . ?
H74C C74A H74D 108.5 . . ?
C67 O1 C70 108.7(4) . . ?
C67 O1 K1 117.7(3) . . ?
C70 O1 K1 127.7(3) . . ?
O1 C67 C68 105.6(4) . . ?
O1 C67 H67A 110.6 . . ?
C68 C67 H67A 110.6 . . ?
O1 C67 H67B 110.6 . . ?
C68 C67 H67B 110.6 . . ?
H67A C67 H67B 108.8 . . ?
C67 C68 C69 101.2(4) . . ?
C67 C68 H68A 111.5 . . ?
C69 C68 H68A 111.5 . . ?
C67 C68 H68B 111.5 . . ?
C69 C68 H68B 111.5 . . ?
H68A C68 H68B 109.3 . . ?
C70 C69 C68 104.1(4) . . ?
C70 C69 H69A 110.9 . . ?
C68 C69 H69A 110.9 . . ?
C70 C69 H69B 110.9 . . ?
C68 C69 H69B 110.9 . . ?
H69A C69 H69B 109.0 . . ?
O1 C70 C69 106.7(4) . . ?
O1 C70 H70A 110.4 . . ?
C69 C70 H70A 110.4 . . ?
O1 C70 H70B 110.4 . . ?
C69 C70 H70B 110.4 . . ?
H70A C70 H70B 108.6 . . ?
C70A O1A C67A 104.2(7) . . ?
C70A O1A K1 107.3(5) . . ?
C67A O1A K1 145.9(6) . . ?
O1A C67A C68A 107.2(7) . . ?
O1A C67A H67C 110.3 . . ?
C68A C67A H67C 110.3 . . ?
O1A C67A H67D 110.3 . . ?
C68A C67A H67D 110.3 . . ?
H67C C67A H67D 108.5 . . ?
C69A C68A C67A 104.0(8) . . ?
C69A C68A H68C 111.0 . . ?
C67A C68A H68C 111.0 . . ?
C69A C68A H68D 111.0 . . ?
C67A C68A H68D 111.0 . . ?
H68C C68A H68D 109.0 . . ?
C68A C69A C70A 102.1(7) . . ?
C68A C69A H69C 111.3 . . ?
C70A C69A H69C 111.3 . . ?
C68A C69A H69D 111.3 . . ?
C70A C69A H69D 111.3 . . ?
H69C C69A H69D 109.2 . . ?
O1A C70A C69A 104.4(6) . . ?
O1A C70A K1 48.8(4) . . ?
C69A C70A K1 142.4(5) . . ?
O1A C70A H70C 110.9 . . ?
C69A C70A H70C 110.9 . . ?
K1 C70A H70C 104.3 . . ?
O1A C70A H70D 110.9 . . ?
C69A C70A H70D 110.9 . . ?
K1 C70A H70D 68.0 . . ?
H70C C70A H70D 108.9 . . ?

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
C30 N1 C1 C32 -0.6(2) . . . . ?
K1 N1 C1 C32 145.04(14) . . . . ?
K2 N1 C1 C32 69.75(15) . . . . ?
C30 N1 C1 C2 173.97(17) . . . . ?
K1 N1 C1 C2 -40.4(2) . . . . ?
K2 N1 C1 C2 -115.71(18) . . . . ?
C30 N1 C1 K2 -70.32(13) . . . . ?
K1 N1 C1 K2 75.29(10) . . . . ?
N1 C1 C2 C5 39.7(3) . . . . ?
C32 C1 C2 C5 -146.7(2) . . . . ?
K2 C1 C2 C5 -55.9(2) . . . . ?
N1 C1 C2 C4 -83.0(2) . . . . ?
C32 C1 C2 C4 90.7(3) . . . . ?
K2 C1 C2 C4 -178.56(16) . . . . ?
N1 C1 C2 C3 159.93(19) . . . . ?
C32 C1 C2 C3 -26.4(3) . . . . ?
K2 C1 C2 C3 64.4(2) . . . . ?
C1 C2 C5 C10 -117.6(2) . . . . ?
C4 C2 C5 C10 3.6(3) . . . . ?
C3 C2 C5 C10 121.3(2) . . . . ?
C1 C2 C5 C6 63.4(2) . . . . ?
C4 C2 C5 C6 -175.41(19) . . . . ?
C3 C2 C5 C6 -57.7(2) . . . . ?
C1 C2 C5 K1 -20.6(2) . . . . ?
C4 C2 C5 K1 100.65(18) . . . . ?
C3 C2 C5 K1 -141.65(15) . . . . ?
C10 C5 C6 C7 1.9(3) . . . . ?
C2 C5 C6 C7 -179.08(17) . . . . ?
K1 C5 C6 C7 -69.03(17) . . . . ?
C10 C5 C6 K1 70.89(16) . . . . ?
C2 C5 C6 K1 -110.05(16) . . . . ?
C10 C5 C6 K2 145.49(14) . . . . ?
C2 C5 C6 K2 -35.4(2) . . . . ?
K1 C5 C6 K2 74.61(7) . . . . ?
C5 C6 C7 C8 -1.6(3) . . . . ?
K1 C6 C7 C8 -72.60(15) . . . . ?
K2 C6 C7 C8 -142.41(14) . . . . ?
C5 C6 C7 C11 178.60(17) . . . . ?
K1 C6 C7 C11 107.58(15) . . . . ?
K2 C6 C7 C11 37.8(2) . . . . ?
C5 C6 C7 K1 71.03(17) . . . . ?
K2 C6 C7 K1 -69.81(9) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C11 C7 C8 C9 179.77(18) . . . . ?
K1 C7 C8 C9 -69.98(17) . . . . ?
C6 C7 C8 K1 69.95(15) . . . . ?
C11 C7 C8 K1 -110.24(17) . . . . ?
C7 C8 C9 C10 1.3(3) . . . . ?
K1 C8 C9 C10 -64.17(18) . . . . ?
C7 C8 C9 K1 65.46(16) . . . . ?
C8 C9 C10 C5 -1.0(3) . . . . ?
K1 C9 C10 C5 -63.23(17) . . . . ?
C8 C9 C10 K1 62.24(18) . . . . ?
C6 C5 C10 C9 -0.5(3) . . . . ?
C2 C5 C10 C9 -179.56(18) . . . . ?
K1 C5 C10 C9 65.48(18) . . . . ?
C6 C5 C10 K1 -66.02(15) . . . . ?
C2 C5 C10 K1 114.97(18) . . . . ?
C6 C7 C11 C14 -56.0(2) . . . . ?
C8 C7 C11 C14 124.2(2) . . . . ?
K1 C7 C11 C14 30.10(19) . . . . ?
C6 C7 C11 C13 -175.67(17) . . . . ?
C8 C7 C11 C13 4.5(3) . . . . ?
K1 C7 C11 C13 -89.56(17) . . . . ?
C6 C7 C11 C12 65.3(2) . . . . ?
C8 C7 C11 C12 -114.5(2) . . . . ?
K1 C7 C11 C12 151.45(14) . . . . ?
C17 N2 C14 C15 1.9(2) . . . . ?
K1 N2 C14 C15 -133.04(14) . . . . ?
C17 N2 C14 C11 -173.00(17) . . . . ?
K1 N2 C14 C11 52.1(2) . . . . ?
C17 N2 C14 K2 64.68(14) . . . . ?
K1 N2 C14 K2 -70.22(10) . . . . ?
C17 N2 C14 K4 -59.24(16) . . . . ?
K1 N2 C14 K4 165.87(7) . . . . ?
C7 C11 C14 N2 -56.6(2) . . . . ?
C13 C11 C14 N2 64.9(2) . . . . ?
C12 C11 C14 N2 -176.22(18) . . . . ?
C7 C11 C14 C15 129.6(2) . . . . ?
C13 C11 C14 C15 -109.0(2) . . . . ?
C12 C11 C14 C15 10.0(3) . . . . ?
C7 C11 C14 K2 46.4(2) . . . . ?
C13 C11 C14 K2 167.78(13) . . . . ?
C12 C11 C14 K2 -73.29(19) . . . . ?
C7 C11 C14 K4 -169.22(13) . . . . ?
C13 C11 C14 K4 -47.80(17) . . . . ?
C12 C11 C14 K4 71.13(17) . . . . ?
N2 C14 C15 C16 -1.5(2) . . . . ?
C11 C14 C15 C16 172.8(2) . . . . ?
K2 C14 C15 C16 -76.30(14) . . . . ?
K4 C14 C15 C16 89.99(16) . . . . ?
N2 C14 C15 K4 -91.47(16) . . . . ?
C11 C14 C15 K4 82.8(2) . . . . ?
K2 C14 C15 K4 -166.29(9) . . . . ?
N2 C14 C15 K2 74.83(16) . . . . ?
C11 C14 C15 K2 -110.9(2) . . . . ?
K4 C14 C15 K2 166.29(9) . . . . ?
C14 C15 C16 C17 0.5(2) . . . . ?
K4 C15 C16 C17 98.16(15) . . . . ?
K2 C15 C16 C17 -84.26(15) . . . . ?
C14 C15 C16 K2 84.75(14) . . . . ?
K4 C15 C16 K2 -177.58(6) . . . . ?
C14 C15 C16 K4 -97.67(16) . . . . ?
K2 C15 C16 K4 177.58(6) . . . . ?
C14 N2 C17 C16 -1.5(2) . . . . ?
K1 N2 C17 C16 132.18(15) . . . . ?
C14 N2 C17 C18 173.47(18) . . . . ?
K1 N2 C17 C18 -52.8(2) . . . . ?
C14 N2 C17 K2 -64.36(14) . . . . ?
K1 N2 C17 K2 69.36(10) . . . . ?
C15 C16 C17 N2 0.7(2) . . . . ?
K2 C16 C17 N2 -74.29(16) . . . . ?
K4 C16 C17 N2 70.07(17) . . . . ?
C15 C16 C17 C18 -173.7(2) . . . . ?
K2 C16 C17 C18 111.3(2) . . . . ?
K4 C16 C17 C18 -104.3(2) . . . . ?
C15 C16 C17 K2 74.95(14) . . . . ?
K4 C16 C17 K2 144.36(9) . . . . ?
N2 C17 C18 C21 53.4(3) . . . . ?
C16 C17 C18 C21 -132.6(2) . . . . ?
K2 C17 C18 C21 -48.8(2) . . . . ?
N2 C17 C18 C19 -68.3(2) . . . . ?
C16 C17 C18 C19 105.7(3) . . . . ?
K2 C17 C18 C19 -170.43(13) . . . . ?
N2 C17 C18 C20 173.60(19) . . . . ?
C16 C17 C18 C20 -12.4(3) . . . . ?
K2 C17 C18 C20 71.4(2) . . . . ?
C17 C18 C21 C26 -117.9(2) . . . . ?
C19 C18 C21 C26 1.3(3) . . . . ?
C20 C18 C21 C26 120.7(2) . . . . ?
C17 C18 C21 C22 59.8(2) . . . . ?
C19 C18 C21 C22 179.04(18) . . . . ?
C20 C18 C21 C22 -61.6(2) . . . . ?
C17 C18 C21 K1 -27.0(2) . . . . ?
C19 C18 C21 K1 92.18(16) . . . . ?
C20 C18 C21 K1 -148.45(14) . . . . ?
C26 C21 C22 C23 1.7(3) . . . . ?
C18 C21 C22 C23 -176.18(18) . . . . ?
K1 C21 C22 C23 -67.32(18) . . . . ?
C26 C21 C22 K1 68.99(17) . . . . ?
C18 C21 C22 K1 -108.86(16) . . . . ?
C21 C22 C23 C24 -1.1(3) . . . . ?
K1 C22 C23 C24 -68.19(18) . . . . ?
C21 C22 C23 C27 178.44(18) . . . . ?
K1 C22 C23 C27 111.37(17) . . . . ?
C21 C22 C23 K1 67.07(18) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C27 C23 C24 C25 -179.6(2) . . . . ?
K1 C23 C24 C25 -67.3(2) . . . . ?
C22 C23 C24 K1 67.26(17) . . . . ?
C27 C23 C24 K1 -112.28(19) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
K1 C24 C25 C26 -66.2(2) . . . . ?
C23 C24 C25 K1 66.8(2) . . . . ?
C22 C21 C26 C25 -1.0(3) . . . . ?
C18 C21 C26 C25 176.69(19) . . . . ?
K1 C21 C26 C25 67.01(19) . . . . ?
C22 C21 C26 K1 -68.05(16) . . . . ?
C18 C21 C26 K1 109.68(18) . . . . ?
C24 C25 C26 C21 -0.1(3) . . . . ?
K1 C25 C26 C21 -66.32(18) . . . . ?
C24 C25 C26 K1 66.3(2) . . . . ?
C24 C23 C27 C30 116.3(2) . . . . ?
C22 C23 C27 C30 -63.3(3) . . . . ?
K1 C23 C27 C30 24.4(2) . . . . ?
C24 C23 C27 C29 -4.6(3) . . . . ?
C22 C23 C27 C29 175.9(2) . . . . ?
K1 C23 C27 C29 -96.5(2) . . . . ?
C24 C23 C27 C28 -122.8(3) . . . . ?
C22 C23 C27 C28 57.7(3) . . . . ?
K1 C23 C27 C28 145.35(17) . . . . ?
C1 N1 C30 C31 1.0(2) . . . . ?
K1 N1 C30 C31 -145.36(14) . . . . ?
K2 N1 C30 C31 -67.81(15) . . . . ?
C1 N1 C30 C27 -172.32(18) . . . . ?
K1 N1 C30 C27 41.3(2) . . . . ?
K2 N1 C30 C27 118.90(19) . . . . ?
C1 N1 C30 K2 68.78(12) . . . . ?
K1 N1 C30 K2 -77.55(10) . . . . ?
C29 C27 C30 N1 79.0(3) . . . . ?
C23 C27 C30 N1 -43.6(3) . . . . ?
C28 C27 C30 N1 -163.7(2) . . . . ?
C29 C27 C30 C31 -93.2(3) . . . . ?
C23 C27 C30 C31 144.1(2) . . . . ?
C28 C27 C30 C31 24.0(3) . . . . ?
C29 C27 C30 K2 174.50(17) . . . . ?
C23 C27 C30 K2 51.9(2) . . . . ?
C28 C27 C30 K2 -68.2(2) . . . . ?
N1 C30 C31 C32 -1.0(2) . . . . ?
C27 C30 C31 C32 171.9(2) . . . . ?
K2 C30 C31 C32 -71.60(14) . . . . ?
N1 C30 C31 K2 70.60(15) . . . . ?
C27 C30 C31 K2 -116.5(2) . . . . ?
N1 C1 C32 C31 0.0(2) . . . . ?
C2 C1 C32 C31 -174.23(19) . . . . ?
K2 C1 C32 C31 73.35(14) . . . . ?
N1 C1 C32 K2 -73.36(14) . . . . ?
C2 C1 C32 K2 112.41(19) . . . . ?
C30 C31 C32 C1 0.6(2) . . . . ?
K2 C31 C32 C1 -74.17(14) . . . . ?
C30 C31 C32 K2 74.77(15) . . . . ?
C43 C38 C39 C40 0.9(3) . . . . ?
K3 C38 C39 C40 72.10(16) . . . . ?
C43 C38 C39 C44 -178.41(17) . . . . ?
K3 C38 C39 C44 -107.17(15) . . . . ?
C43 C38 C39 K3 -71.24(17) . . . . ?
C38 C39 C40 C41 0.0(3) . . . . ?
C44 C39 C40 C41 179.25(18) . . . . ?
K3 C39 C40 C41 68.55(18) . . . . ?
C38 C39 C40 K3 -68.52(15) . . . . ?
C44 C39 C40 K3 110.70(17) . . . . ?
C39 C40 C41 C42 -0.7(3) . . . . ?
K3 C40 C41 C42 64.05(19) . . . . ?
C39 C40 C41 K3 -64.73(17) . . . . ?
C40 C41 C42 C43 0.5(3) . . . . ?
K3 C41 C42 C43 63.70(17) . . . . ?
C40 C41 C42 K3 -63.24(19) . . . . ?
C39 C38 C43 C42 -1.1(3) . . . . ?
K3 C38 C43 C42 -71.54(16) . . . . ?
C39 C38 C43 C34 178.38(17) . . . . ?
K3 C38 C43 C34 107.91(15) . . . . ?
C39 C38 C43 K3 70.47(17) . . . . ?
C41 C42 C43 C38 0.4(3) . . . . ?
K3 C42 C43 C38 67.06(15) . . . . ?
C41 C42 C43 C34 -179.03(18) . . . . ?
K3 C42 C43 C34 -112.36(18) . . . . ?
C41 C42 C43 K3 -66.67(18) . . . . ?
C66 C34 C43 C38 -61.9(2) . . . . ?
C36 C34 C43 C38 176.58(17) . . . . ?
C35 C34 C43 C38 59.6(2) . . . . ?
C66 C34 C43 C42 117.6(2) . . . . ?
C36 C34 C43 C42 -4.0(3) . . . . ?
C35 C34 C43 C42 -121.0(2) . . . . ?
C66 C34 C43 K3 21.83(19) . . . . ?
C36 C34 C43 K3 -99.73(16) . . . . ?
C35 C34 C43 K3 143.31(14) . . . . ?
C38 C39 C44 C47 55.6(2) . . . . ?
C40 C39 C44 C47 -123.6(2) . . . . ?
K3 C39 C44 C47 -28.98(19) . . . . ?
C38 C39 C44 C46 174.98(17) . . . . ?
C40 C39 C44 C46 -4.2(3) . . . . ?
K3 C39 C44 C46 90.43(16) . . . . ?
C38 C39 C44 C45 -65.6(2) . . . . ?
C40 C39 C44 C45 115.2(2) . . . . ?
K3 C39 C44 C45 -150.16(14) . . . . ?
C50 N3 C47 C48 -1.6(2) . . . . ?
K3 N3 C47 C48 135.40(14) . . . . ?
K4 N3 C47 C48 62.63(15) . . . . ?
C50 N3 C47 C44 171.44(17) . . . . ?
K3 N3 C47 C44 -51.6(2) . . . . ?
K4 N3 C47 C44 -124.33(17) . . . . ?
C50 N3 C47 K4 -64.23(13) . . . . ?
K3 N3 C47 K4 72.77(10) . . . . ?
C39 C44 C47 N3 54.7(2) . . . . ?
C46 C44 C47 N3 -66.9(2) . . . . ?
C45 C44 C47 N3 174.72(18) . . . . ?
C39 C44 C47 C48 -133.6(2) . . . . ?
C46 C44 C47 C48 104.8(2) . . . . ?
C45 C44 C47 C48 -13.6(3) . . . . ?
C39 C44 C47 K4 -46.4(2) . . . . ?
C46 C44 C47 K4 -168.00(13) . . . . ?
C45 C44 C47 K4 73.63(19) . . . . ?
N3 C47 C48 C49 0.9(2) . . . . ?
C44 C47 C48 C49 -171.3(2) . . . . ?
K4 C47 C48 C49 72.72(14) . . . . ?
N3 C47 C48 K4 -71.79(16) . . . . ?
C44 C47 C48 K4 116.0(2) . . . . ?
N3 C47 C48 K2 76.29(18) . . . 1_655 ?
C44 C47 C48 K2 -96.0(2) . . . 1_655 ?
K4 C47 C48 K2 148.08(10) . . . 1_655 ?
C47 C48 C49 C50 0.1(2) . . . . ?
K4 C48 C49 C50 82.82(14) . . . . ?
K2 C48 C49 C50 -105.75(15) 1_655 . . . ?
C47 C48 C49 K4 -82.72(15) . . . . ?
K2 C48 C49 K4 171.43(6) 1_655 . . . ?
C47 C48 C49 K2 105.86(15) . . . 1_655 ?
K4 C48 C49 K2 -171.43(6) . . . 1_655 ?
C47 N3 C50 C49 1.7(2) . . . . ?
K3 N3 C50 C49 -134.81(15) . . . . ?
K4 N3 C50 C49 -65.01(15) . . . . ?
C47 N3 C50 C51 -171.51(18) . . . . ?
K3 N3 C50 C51 52.0(2) . . . . ?
K4 N3 C50 C51 121.81(18) . . . . ?
C47 N3 C50 K4 66.68(14) . . . . ?
K3 N3 C50 K4 -69.80(10) . . . . ?
C48 C49 C50 N3 -1.1(2) . . . . ?
K4 C49 C50 N3 76.33(16) . . . . ?
K2 C49 C50 N3 -88.22(16) 1_655 . . . ?
C48 C49 C50 C51 171.3(2) . . . . ?
K4 C49 C50 C51 -111.2(2) . . . . ?
K2 C49 C50 C51 84.2(2) 1_655 . . . ?
C48 C49 C50 K4 -77.45(14) . . . . ?
K2 C49 C50 K4 -164.55(10) 1_655 . . . ?
N3 C50 C51 C52 69.2(2) . . . . ?
C49 C50 C51 C52 -102.7(3) . . . . ?
K4 C50 C51 C52 172.33(13) . . . . ?
N3 C50 C51 C54 -52.5(2) . . . . ?
C49 C50 C51 C54 135.6(2) . . . . ?
K4 C50 C51 C54 50.6(2) . . . . ?
N3 C50 C51 C53 -172.76(18) . . . . ?
C49 C50 C51 C53 15.4(3) . . . . ?
K4 C50 C51 C53 -69.58(19) . . . . ?
C50 C51 C54 C55 -56.9(2) . . . . ?
C52 C51 C54 C55 -175.96(17) . . . . ?
C53 C51 C54 C55 64.2(2) . . . . ?
C50 C51 C54 C59 122.4(2) . . . . ?
C52 C51 C54 C59 3.3(3) . . . . ?
C53 C51 C54 C59 -116.6(2) . . . . ?
C50 C51 C54 K3 26.6(2) . . . . ?
C52 C51 C54 K3 -92.47(16) . . . . ?
C53 C51 C54 K3 147.65(13) . . . . ?
C59 C54 C55 C56 -1.2(3) . . . . ?
C51 C54 C55 C56 178.07(18) . . . . ?
K3 C54 C55 C56 70.68(18) . . . . ?
C59 C54 C55 K3 -71.91(16) . . . . ?
C51 C54 C55 K3 107.39(16) . . . . ?
C59 C54 C55 K4 -145.09(14) . . . . ?
C51 C54 C55 K4 34.2(2) . . . . ?
K3 C54 C55 K4 -73.18(8) . . . . ?
C54 C55 C56 C57 1.6(3) . . . . ?
K3 C55 C56 C57 72.87(17) . . . . ?
K4 C55 C56 C57 146.34(15) . . . . ?
C54 C55 C56 C60 -178.64(18) . . . . ?
K3 C55 C56 C60 -107.37(16) . . . . ?
K4 C55 C56 C60 -33.9(2) . . . . ?
C54 C55 C56 K3 -71.28(18) . . . . ?
K4 C55 C56 K3 73.47(8) . . . . ?
C55 C56 C57 C58 -0.6(3) . . . . ?
C60 C56 C57 C58 179.61(19) . . . . ?
K3 C56 C57 C58 67.91(19) . . . . ?
C55 C56 C57 K3 -68.54(16) . . . . ?
C60 C56 C57 K3 111.70(18) . . . . ?
C56 C57 C58 C59 -0.6(3) . . . . ?
K3 C57 C58 C59 63.0(2) . . . . ?
C56 C57 C58 K3 -63.64(18) . . . . ?
C57 C58 C59 C54 1.0(3) . . . . ?
K3 C58 C59 C54 63.57(17) . . . . ?
C57 C58 C59 K3 -62.57(19) . . . . ?
C55 C54 C59 C58 -0.1(3) . . . . ?
C51 C54 C59 C58 -179.36(18) . . . . ?
K3 C54 C59 C58 -67.15(18) . . . . ?
C55 C54 C59 K3 67.05(15) . . . . ?
C51 C54 C59 K3 -112.21(18) . . . . ?
C55 C56 C60 C63 58.3(2) . . . . ?
C57 C56 C60 C63 -121.9(2) . . . . ?
K3 C56 C60 C63 -26.32(19) . . . . ?
C55 C56 C60 C62 179.57(18) . . . . ?
C57 C56 C60 C62 -0.7(3) . . . . ?
K3 C56 C60 C62 94.93(17) . . . . ?
C55 C56 C60 C61 -62.7(2) . . . . ?
C57 C56 C60 C61 117.1(2) . . . . ?
K3 C56 C60 C61 -147.33(14) . . . . ?
C66 N4 C63 C64 -0.7(2) . . . . ?
K3 N4 C63 C64 142.78(14) . . . . ?
K4 N4 C63 C64 67.01(15) . . . . ?
C66 N4 C63 C60 173.24(17) . . . . ?
K3 N4 C63 C60 -43.3(2) . . . . ?
K4 N4 C63 C60 -119.05(18) . . . . ?
C66 N4 C63 K4 -67.71(13) . . . . ?
K3 N4 C63 K4 75.77(10) . . . . ?
C56 C60 C63 N4 47.1(2) . . . . ?
C62 C60 C63 N4 -76.0(2) . . . . ?
C61 C60 C63 N4 167.09(18) . . . . ?
C56 C60 C63 C64 -140.1(2) . . . . ?
C62 C60 C63 C64 96.8(2) . . . . ?
C61 C60 C63 C64 -20.0(3) . . . . ?
C56 C60 C63 K4 -51.86(19) . . . . ?
C62 C60 C63 K4 -174.96(14) . . . . ?
C61 C60 C63 K4 68.2(2) . . . . ?
N4 C63 C64 C65 0.3(2) . . . . ?
C60 C63 C64 C65 -173.18(19) . . . . ?
K4 C63 C64 C65 74.16(15) . . . . ?
N4 C63 C64 K4 -73.85(15) . . . . ?
C60 C63 C64 K4 112.65(19) . . . . ?
C63 C64 C65 C66 0.2(2) . . . . ?
K4 C64 C65 C66 78.19(15) . . . . ?
C63 C64 C65 K4 -77.98(15) . . . . ?
C64 C65 C66 N4 -0.7(2) . . . . ?
K4 C65 C66 N4 72.34(15) . . . . ?
C64 C65 C66 C34 172.76(19) . . . . ?
K4 C65 C66 C34 -114.2(2) . . . . ?
C64 C65 C66 K4 -72.99(15) . . . . ?
C63 N4 C66 C65 0.8(2) . . . . ?
K3 N4 C66 C65 -141.90(14) . . . . ?
K4 N4 C66 C65 -66.10(15) . . . . ?
C63 N4 C66 C34 -172.96(18) . . . . ?
K3 N4 C66 C34 44.3(2) . . . . ?
K4 N4 C66 C34 120.10(18) . . . . ?
C63 N4 C66 K4 66.93(13) . . . . ?
K3 N4 C66 K4 -75.80(10) . . . . ?
C43 C34 C66 C65 143.7(2) . . . . ?
C36 C34 C66 C65 -93.2(2) . . . . ?
C35 C34 C66 C65 23.7(3) . . . . ?
C43 C34 C66 N4 -43.5(2) . . . . ?
C36 C34 C66 N4 79.5(2) . . . . ?
C35 C34 C66 N4 -163.57(18) . . . . ?
C43 C34 C66 K4 55.12(19) . . . . ?
C36 C34 C66 K4 178.20(13) . . . . ?
C35 C34 C66 K4 -64.9(2) . . . . ?
C74 O2 C71 C72 8.7(11) . . . . ?
K3 O2 C71 C72 -129.9(7) . . . . ?
C74 O2 C71 K3 138.6(10) . . . . ?
O2 C71 C72 C73 -32.7(10) . . . . ?
K3 C71 C72 C73 -84.8(10) . . . . ?
C71 C72 C73 C74 42.5(8) . . . . ?
C71 O2 C74 C73 18.1(9) . . . . ?
K3 O2 C74 C73 144.4(7) . . . . ?
C72 C73 C74 O2 -38.0(8) . . . . ?
C74A O2A C71A C72A 45.0(15) . . . . ?
K3 O2A C71A C72A -154.1(10) . . . . ?
C74A O2A C71A K3 -160.9(17) . . . . ?
O2A C71A C72A C73A -35.0(15) . . . . ?
K3 C71A C72A C73A -67(2) . . . . ?
C71A C72A C73A C74A 11.3(13) . . . . ?
C71A C72A C73A K1 178.5(11) . . . 1_665 ?
C71A O2A C74A C73A -38.5(14) . . . . ?
K3 O2A C74A C73A 173.0(15) . . . . ?
C72A C73A C74A O2A 16.2(13) . . . . ?
K1 C73A C74A O2A -156.2(8) 1_665 . . . ?
C70 O1 C67 C68 -30.9(6) . . . . ?
K1 O1 C67 C68 173.9(4) . . . . ?
O1 C67 C68 C69 37.3(6) . . . . ?
C67 C68 C69 C70 -29.7(5) . . . . ?
C67 O1 C70 C69 11.0(6) . . . . ?
K1 O1 C70 C69 162.9(3) . . . . ?
C68 C69 C70 O1 12.7(5) . . . . ?
C70A O1A C67A C68A -33.1(10) . . . . ?
K1 O1A C67A C68A 169.7(10) . . . . ?
O1A C67A C68A C69A 9.4(11) . . . . ?
C67A C68A C69A C70A 15.9(9) . . . . ?
C67A O1A C70A C69A 43.6(8) . . . . ?
K1 O1A C70A C69A -149.6(5) . . . . ?
C67A O1A C70A K1 -166.8(9) . . . . ?
C68A C69A C70A O1A -36.6(9) . . . . ?
C68A C69A C70A K1 -75.3(10) . . . . ?

_refine_diff_density_max         0.902
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.057




#===END
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
