# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_140905-1
_database_code_depnum_ccdc_archive 'CCDC 1420403'
_audit_update_record             
;
2016-05-12 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H58 K2 La N10 P5'
_chemical_formula_weight         1495.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   17.4889(6)
_cell_length_b                   21.7538(6)
_cell_length_c                   22.1728(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8435.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9666
_cell_measurement_theta_min      3.0850
_cell_measurement_theta_max      27.8480

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3040
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_min  0.45087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0251
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         50681
_diffrn_standards_interval_count 1.0000
_diffrn_standards_interval_time  69.5550
_diffrn_standards_decay_%        none
_diffrn_reflns_number            45855
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.1261
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         26.37
_reflns_number_total             17166
_reflns_number_gt                9985
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1262P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_number_reflns         17166
_refine_ls_number_parameters     762
_refine_ls_number_restraints     209
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0865
_refine_ls_wR_factor_ref         0.2453
_refine_ls_wR_factor_gt          0.2091
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.007
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0694(6) 0.4781(6) 0.4563(5) 0.087(3) Uani 1 1 d . . .
H1A H -0.0532 0.4378 0.4508 0.104 Uiso 1 1 calc R . .
C2 C -0.1149(7) 0.5027(7) 0.4120(5) 0.101(4) Uani 1 1 d . . .
H2A H -0.1306 0.4802 0.3787 0.122 Uiso 1 1 calc R . .
C3 C -0.1360(8) 0.5644(8) 0.4206(6) 0.106(4) Uani 1 1 d . . .
H3A H -0.1639 0.5849 0.3910 0.127 Uiso 1 1 calc R . .
C4 C -0.1162(8) 0.5937(7) 0.4709(6) 0.109(4) Uani 1 1 d . . .
H4A H -0.1334 0.6336 0.4772 0.131 Uiso 1 1 calc R . .
C5 C -0.0714(7) 0.5665(5) 0.5134(5) 0.083(3) Uani 1 1 d . . .
H5A H -0.0574 0.5886 0.5476 0.099 Uiso 1 1 calc R . .
C6 C -0.0462(5) 0.5065(5) 0.5069(4) 0.064(2) Uani 1 1 d . . .
C7 C -0.0012(5) 0.4749(4) 0.5531(4) 0.055(2) Uani 1 1 d . A .
C8 C 0.0685(5) 0.4118(4) 0.6240(4) 0.0541(19) Uani 1 1 d . A .
C9 C 0.1052(6) 0.3686(4) 0.6661(4) 0.0700(18) Uani 1 1 d U . .
C10 C 0.1578(6) 0.3876(5) 0.7092(5) 0.0741(19) Uani 1 1 d U . .
H10A H 0.1707 0.4290 0.7121 0.089 Uiso 1 1 calc R . .
C11 C 0.1903(7) 0.3466(5) 0.7470(5) 0.084(2) Uani 1 1 d U . .
H11A H 0.2230 0.3600 0.7774 0.101 Uiso 1 1 calc R . .
C12 C 0.1750(7) 0.2845(6) 0.7405(5) 0.090(2) Uani 1 1 d U . .
H12A H 0.1988 0.2559 0.7653 0.108 Uiso 1 1 calc R . .
C13 C 0.1233(7) 0.2652(5) 0.6958(5) 0.093(2) Uani 1 1 d U . .
H13A H 0.1120 0.2237 0.6911 0.112 Uiso 1 1 calc R . .
C14 C 0.0908(7) 0.3065(5) 0.6607(5) 0.083(2) Uani 1 1 d U . .
H14A H 0.0570 0.2933 0.6310 0.100 Uiso 1 1 calc R . .
C15 C -0.0615(7) 0.4366(5) 0.7511(6) 0.081(3) Uani 1 1 d . . .
H15 H -0.0388 0.4502 0.7156 0.097 Uiso 1 1 calc R . .
C16 C -0.1313(8) 0.4093(6) 0.7509(6) 0.096(4) Uani 1 1 d . . .
H16A H -0.1548 0.4027 0.7138 0.115 Uiso 1 1 calc R . .
C17 C -0.1719(8) 0.3897(6) 0.8049(8) 0.113(5) Uani 1 1 d . . .
H17 H -0.2210 0.3734 0.8037 0.135 Uiso 1 1 calc R . .
C18 C -0.1328(9) 0.3969(7) 0.8571(7) 0.107(4) Uani 1 1 d . . .
H18A H -0.1546 0.3821 0.8925 0.128 Uiso 1 1 calc R . .
C19 C -0.0636(9) 0.4246(5) 0.8603(6) 0.100(4) Uani 1 1 d . . .
H19A H -0.0411 0.4313 0.8977 0.120 Uiso 1 1 calc R . .
C20 C -0.0250(7) 0.4435(5) 0.8073(5) 0.075(3) Uani 1 1 d . . .
C21 C 0.0493(6) 0.4738(5) 0.8108(4) 0.069(3) Uani 1 1 d . . .
C22 C 0.1770(6) 0.5127(4) 0.8256(5) 0.070(2) Uani 1 1 d . . .
C23 C 0.2535(6) 0.5340(5) 0.8402(4) 0.072(3) Uani 1 1 d . . .
C24 C 0.2980(7) 0.5016(6) 0.8841(5) 0.087(3) Uani 1 1 d . . .
H24A H 0.2796 0.4664 0.9030 0.105 Uiso 1 1 calc R . .
C25 C 0.3709(8) 0.5256(7) 0.8975(6) 0.107(4) Uani 1 1 d . . .
H25A H 0.4015 0.5061 0.9260 0.129 Uiso 1 1 calc R . .
C26 C 0.3980(8) 0.5796(6) 0.8679(7) 0.113(4) Uani 1 1 d . . .
H26A H 0.4464 0.5949 0.8768 0.136 Uiso 1 1 calc R . .
C27 C 0.3526(7) 0.6089(6) 0.8263(7) 0.109(4) Uani 1 1 d . . .
H27A H 0.3695 0.6445 0.8073 0.131 Uiso 1 1 calc R . .
C28 C 0.2829(6) 0.5852(5) 0.8132(5) 0.080(3) Uani 1 1 d . . .
H28A H 0.2534 0.6049 0.7842 0.096 Uiso 1 1 calc R . .
C29 C 0.0043(4) 0.6306(3) 0.8522(3) 0.105(3) Uani 1 1 d GU . .
H29 H 0.0077 0.6065 0.8176 0.126 Uiso 1 1 calc R . .
C30 C -0.0500(4) 0.6170(4) 0.8960(3) 0.111(3) Uani 1 1 d GU . .
H30 H -0.0829 0.5838 0.8907 0.133 Uiso 1 1 calc R . .
C31 C -0.0552(4) 0.6529(4) 0.9477(3) 0.111(3) Uani 1 1 d GU . .
H31 H -0.0915 0.6438 0.9769 0.133 Uiso 1 1 calc R . .
C32 C -0.0060(5) 0.7024(4) 0.9556(3) 0.115(3) Uani 1 1 d GU . .
H32 H -0.0094 0.7265 0.9901 0.138 Uiso 1 1 calc R . .
C33 C 0.0483(5) 0.7161(3) 0.9118(3) 0.108(3) Uani 1 1 d GU . .
H33 H 0.0812 0.7492 0.9171 0.129 Uiso 1 1 calc R . .
C34 C 0.0535(3) 0.6801(3) 0.8601(2) 0.103(3) Uani 1 1 d GU . .
C35 C 0.1100(4) 0.6975(4) 0.8133(3) 0.080(3) Uani 1 1 d G A .
C36 C 0.2133(6) 0.7234(4) 0.7462(5) 0.076(3) Uani 1 1 d . A .
C37 C 0.2812(4) 0.7456(4) 0.7130(4) 0.109(3) Uani 1 1 d GU . .
C38 C 0.3312(5) 0.7870(4) 0.7399(4) 0.122(3) Uani 1 1 d GU . .
H38 H 0.3205 0.8026 0.7780 0.147 Uiso 1 1 calc R . .
C39 C 0.3972(5) 0.8051(4) 0.7098(5) 0.129(3) Uani 1 1 d GU . .
H39 H 0.4306 0.8328 0.7278 0.155 Uiso 1 1 calc R . .
C40 C 0.4132(4) 0.7818(5) 0.6529(5) 0.129(3) Uani 1 1 d GU . .
H40 H 0.4574 0.7939 0.6327 0.155 Uiso 1 1 calc R . .
C41 C 0.3632(6) 0.7403(4) 0.6260(4) 0.126(3) Uani 1 1 d GU . .
H41 H 0.3739 0.7247 0.5879 0.151 Uiso 1 1 calc R . .
C42 C 0.2972(5) 0.7222(4) 0.6561(4) 0.116(3) Uani 1 1 d GU . .
H42 H 0.2638 0.6945 0.6381 0.140 Uiso 1 1 calc R . .
C43 C -0.2349(5) 0.6200(5) 0.6553(3) 0.120(3) Uani 1 1 d GU . .
H43 H -0.2432 0.6426 0.6203 0.144 Uiso 1 1 calc R . .
C44 C -0.2942(4) 0.5860(5) 0.6805(4) 0.123(3) Uani 1 1 d GU . .
H44 H -0.3421 0.5859 0.6623 0.148 Uiso 1 1 calc R . .
C45 C -0.2818(4) 0.5522(5) 0.7328(4) 0.127(3) Uani 1 1 d GU . .
H45 H -0.3215 0.5295 0.7496 0.152 Uiso 1 1 calc R . .
C46 C -0.2102(5) 0.5525(4) 0.7600(3) 0.122(3) Uani 1 1 d GU . .
H46 H -0.2019 0.5299 0.7950 0.146 Uiso 1 1 calc R . .
C47 C -0.1509(4) 0.5864(5) 0.7348(4) 0.115(3) Uani 1 1 d GU . .
H47 H -0.1030 0.5866 0.7530 0.138 Uiso 1 1 calc R . .
C48 C -0.1633(4) 0.6202(5) 0.6825(4) 0.108(3) Uani 1 1 d GU . .
C49 C -0.0994(7) 0.6539(5) 0.6528(4) 0.076(3) Uani 1 1 d . A .
C50 C -0.0096(6) 0.7144(4) 0.5947(4) 0.065(2) Uani 1 1 d . A .
C51 C 0.0367(5) 0.7556(3) 0.5586(3) 0.092(4) Uani 1 1 d G . .
C52 C 0.0026(5) 0.7993(4) 0.5217(4) 0.117(5) Uani 1 1 d G . .
H52 H -0.0504 0.8033 0.5211 0.140 Uiso 1 1 calc R . .
C53 C 0.0475(7) 0.8369(4) 0.4855(4) 0.148(7) Uani 1 1 d G . .
H53 H 0.0247 0.8661 0.4607 0.178 Uiso 1 1 calc R . .
C54 C 0.1267(7) 0.8308(4) 0.4862(4) 0.132(7) Uani 1 1 d G . .
H54 H 0.1567 0.8559 0.4620 0.158 Uiso 1 1 calc R . .
C55 C 0.1608(5) 0.7871(4) 0.5232(5) 0.121(5) Uani 1 1 d G . .
H55 H 0.2137 0.7830 0.5237 0.145 Uiso 1 1 calc R . .
C56 C 0.1158(5) 0.7495(3) 0.5594(3) 0.090(4) Uani 1 1 d G . .
H56 H 0.1387 0.7202 0.5841 0.108 Uiso 1 1 calc R . .
C57 C 0.2423(7) 0.6598(5) 0.4443(5) 0.078(3) Uani 1 1 d . . .
H57A H 0.2947 0.6652 0.4488 0.093 Uiso 1 1 calc R . .
C58 C 0.2058(7) 0.6838(6) 0.3946(5) 0.086(3) Uani 1 1 d . . .
H58A H 0.2327 0.7079 0.3672 0.103 Uiso 1 1 calc R . .
C59 C 0.1299(8) 0.6721(7) 0.3859(6) 0.104(4) Uani 1 1 d . . .
H59A H 0.1068 0.6848 0.3503 0.124 Uiso 1 1 calc R . .
C60 C 0.0883(7) 0.6431(6) 0.4271(5) 0.087(3) Uani 1 1 d . . .
H60A H 0.0358 0.6387 0.4221 0.105 Uiso 1 1 calc R . .
C61 C 0.1254(6) 0.6191(5) 0.4787(5) 0.075(3) Uani 1 1 d . . .
H61A H 0.0975 0.5970 0.5071 0.089 Uiso 1 1 calc R . .
C62 C 0.2020(6) 0.6281(5) 0.4872(4) 0.064(2) Uani 1 1 d . . .
C63 C 0.2415(6) 0.6016(5) 0.5406(4) 0.073(3) Uani 1 1 d . A .
C64 C 0.3154(6) 0.5576(5) 0.6225(5) 0.072(3) Uani 1 1 d . A .
C65 C 0.3682(4) 0.5334(5) 0.6680(4) 0.110(3) Uani 1 1 d GU . .
C66 C 0.4410(5) 0.5585(4) 0.6727(4) 0.122(3) Uani 1 1 d GU . .
H66 H 0.4551 0.5913 0.6482 0.146 Uiso 1 1 calc R . .
C67 C 0.4929(4) 0.5345(5) 0.7139(4) 0.131(3) Uani 1 1 d GU . .
H67 H 0.5417 0.5513 0.7170 0.157 Uiso 1 1 calc R . .
C68 C 0.4719(5) 0.4855(5) 0.7506(4) 0.128(3) Uani 1 1 d GU . .
H68 H 0.5066 0.4694 0.7782 0.154 Uiso 1 1 calc R . .
C69 C 0.3990(5) 0.4604(4) 0.7459(4) 0.123(3) Uani 1 1 d GU . .
H69 H 0.3850 0.4276 0.7704 0.148 Uiso 1 1 calc R . .
C70 C 0.3472(4) 0.4844(5) 0.7047(4) 0.114(3) Uani 1 1 d GU . .
H70 H 0.2984 0.4676 0.7016 0.136 Uiso 1 1 calc R . .
C77 C 0.4035(15) 0.4304(13) 0.4619(11) 0.143(7) Uiso 0.50 1 d PDU A 1
H77A H 0.4501 0.4076 0.4568 0.215 Uiso 0.50 1 calc PR A 1
H77B H 0.4139 0.4673 0.4842 0.215 Uiso 0.50 1 calc PR A 1
H77C H 0.3830 0.4409 0.4231 0.215 Uiso 0.50 1 calc PR A 1
C71 C 0.2369(15) 0.3242(14) 0.4961(10) 0.126(6) Uiso 0.50 1 d PGDU A 1
H71A H 0.1992 0.2997 0.4739 0.152 Uiso 0.50 1 calc PR A 1
C72 C 0.2408(13) 0.3201(11) 0.5586(10) 0.132(6) Uiso 0.50 1 d PGDU A 1
H72A H 0.2053 0.2932 0.5804 0.158 Uiso 0.50 1 calc PR A 1
C73 C 0.2973(15) 0.3517(13) 0.5899(7) 0.132(6) Uiso 0.50 1 d PGDU A 1
H73A H 0.3022 0.3465 0.6336 0.159 Uiso 0.50 1 calc PR A 1
C74 C 0.3499(13) 0.3875(12) 0.5587(7) 0.133(6) Uiso 0.50 1 d PGDU A 1
H74A H 0.3927 0.4065 0.5803 0.159 Uiso 0.50 1 calc PR A 1
C75 C 0.3461(11) 0.3916(9) 0.4962(8) 0.129(6) Uiso 0.50 1 d PGDU A 1
C76 C 0.2896(15) 0.3599(13) 0.4649(7) 0.124(6) Uiso 0.50 1 d PGDU A 1
H76A H 0.2898 0.3597 0.4207 0.149 Uiso 0.50 1 calc PR A 1
C77' C 0.1826(11) 0.2843(11) 0.4800(10) 0.093(4) Uiso 0.50 1 d PDU A 2
H77D H 0.2012 0.2436 0.4718 0.140 Uiso 0.50 1 calc PR A 2
H77E H 0.1660 0.3030 0.4430 0.140 Uiso 0.50 1 calc PR A 2
H77F H 0.1403 0.2819 0.5075 0.140 Uiso 0.50 1 calc PR A 2
C71' C 0.2475(11) 0.3234(10) 0.5084(8) 0.092(4) Uiso 0.50 1 d PGDU A 2
C72' C 0.2723(10) 0.3266(8) 0.5679(6) 0.074(6) Uiso 0.50 1 d PG A 2
H72B H 0.2487 0.3004 0.5986 0.089 Uiso 0.50 1 calc PR A 2
C73' C 0.3307(11) 0.3668(9) 0.5837(6) 0.093(4) Uiso 0.50 1 d PGU A 2
H73B H 0.3486 0.3686 0.6256 0.112 Uiso 0.50 1 calc PR A 2
C74' C 0.3643(9) 0.4039(8) 0.5401(8) 0.094(4) Uiso 0.50 1 d PGU A 2
H74B H 0.4086 0.4294 0.5506 0.113 Uiso 0.50 1 calc PR A 2
C75' C 0.3395(10) 0.4008(9) 0.4807(7) 0.091(4) Uiso 0.50 1 d PGU A 2
H75A H 0.3686 0.4218 0.4490 0.109 Uiso 0.50 1 calc PR A 2
C76' C 0.2811(13) 0.3606(11) 0.4648(6) 0.092(4) Uiso 0.50 1 d PGU A 2
H76B H 0.2692 0.3539 0.4221 0.110 Uiso 0.50 1 calc PR A 2
K1 K 0.03064(18) 0.78397(13) 0.71285(13) 0.0975(8) Uani 1 1 d . . .
K2 K 0.19663(16) 0.46408(13) 0.53594(13) 0.0940(8) Uani 1 1 d . A .
La1 La 0.10263(3) 0.58321(2) 0.67676(2) 0.05118(16) Uani 1 1 d . . .
N1 N 0.1999(4) 0.5887(4) 0.5906(3) 0.0595(18) Uani 1 1 d . A .
N2 N 0.0421(4) 0.5084(4) 0.5924(4) 0.062(2) Uani 1 1 d . A .
N3 N 0.0809(4) 0.4743(3) 0.6325(3) 0.0593(19) Uani 1 1 d . A .
N4 N 0.0724(4) 0.5124(3) 0.7666(3) 0.0532(17) Uani 1 1 d . A .
N5 N -0.0272(5) 0.6366(4) 0.6590(3) 0.070(2) Uani 1 1 d . A .
N6 N 0.0224(5) 0.6695(4) 0.6280(3) 0.066(2) Uani 1 1 d . A .
N7 N 0.1068(4) 0.6679(3) 0.7583(3) 0.0553(16) Uani 1 1 d . A .
N8 N 0.1647(5) 0.6834(3) 0.7210(3) 0.067(2) Uani 1 1 d . A .
N9 N 0.1430(4) 0.5340(3) 0.7745(3) 0.0590(19) Uani 1 1 d . A .
N10 N 0.2415(4) 0.5645(4) 0.6363(3) 0.063(2) Uani 1 1 d . A .
P1 P 0.00631(16) 0.39645(13) 0.56483(13) 0.0716(7) Uani 1 1 d . . .
P2 P 0.1182(2) 0.46260(14) 0.86693(12) 0.0831(9) Uani 1 1 d . . .
P3 P 0.1865(2) 0.74734(14) 0.81969(15) 0.0895(9) Uani 1 1 d . . .
P4 P -0.1090(2) 0.71793(16) 0.60218(14) 0.0954(10) Uani 1 1 d . . .
P5 P 0.33843(15) 0.58434(16) 0.54957(13) 0.0795(8) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.343(14) . ?
C1 C2 1.372(15) . ?
C1 H1A 0.9300 . ?
C2 C3 1.405(18) . ?
C2 H2A 0.9300 . ?
C3 C4 1.330(18) . ?
C3 H3A 0.9300 . ?
C4 C5 1.362(16) . ?
C4 H4A 0.9300 . ?
C5 C6 1.385(14) . ?
C5 H5A 0.9300 . ?
C6 C7 1.463(13) . ?
C7 N2 1.366(11) . ?
C7 P1 1.731(10) . ?
C7 K2 3.489(9) . ?
C8 N3 1.390(10) . ?
C8 C9 1.471(12) . ?
C8 P1 1.736(9) . ?
C8 K2 3.182(9) . ?
C9 C14 1.379(14) . ?
C9 C10 1.391(13) . ?
C10 C11 1.349(13) . ?
C10 H10A 0.9300 . ?
C11 C12 1.384(15) . ?
C11 H11A 0.9300 . ?
C12 C13 1.406(16) . ?
C12 H12A 0.9300 . ?
C13 C14 1.317(14) . ?
C13 K1 3.393(13) 3_546 ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.357(16) . ?
C15 C20 1.408(15) . ?
C15 K1 3.458(11) 3_546 ?
C15 H15 0.9300 . ?
C16 C17 1.457(18) . ?
C16 K1 3.344(12) 3_546 ?
C16 H16A 0.9300 . ?
C17 C18 1.353(19) . ?
C17 K1 3.398(15) 3_546 ?
C17 H17 0.9300 . ?
C18 C19 1.354(19) . ?
C18 K1 3.411(15) 3_546 ?
C18 H18A 0.9300 . ?
C19 C20 1.416(14) . ?
C19 K1 3.510(13) 3_546 ?
C19 H19A 0.9300 . ?
C20 C21 1.460(15) . ?
C20 K1 3.500(11) 3_546 ?
C21 N4 1.353(12) . ?
C21 P2 1.750(10) . ?
C22 N9 1.361(12) . ?
C22 C23 1.452(14) . ?
C22 P2 1.756(11) . ?
C23 C28 1.363(14) . ?
C23 C24 1.432(14) . ?
C24 C25 1.409(17) . ?
C24 K2 3.449(11) 2_565 ?
C24 H24A 0.9300 . ?
C25 C26 1.426(17) . ?
C25 K2 3.295(15) 2_565 ?
C25 H25A 0.9300 . ?
C26 C27 1.375(17) . ?
C26 H26A 0.9300 . ?
C27 C28 1.356(15) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C29 H29 0.9300 . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 C35 1.4827 . ?
C35 N7 1.381(10) . ?
C35 P3 1.727(8) . ?
C35 K1 3.229(8) . ?
C36 N8 1.338(12) . ?
C36 C37 1.477(13) . ?
C36 P3 1.774(12) . ?
C36 K1 3.534(11) . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 C41 1.3900 . ?
C40 H40 0.9300 . ?
C41 C42 1.3900 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 C48 1.3900 . ?
C47 H47 0.9300 . ?
C48 C49 1.491(13) . ?
C49 N5 1.324(13) . ?
C49 P4 1.796(11) . ?
C50 N6 1.346(11) . ?
C50 C51 1.449(12) . ?
C50 P4 1.748(11) . ?
C50 K1 3.106(9) . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C51 K1 3.477(8) . ?
C52 C53 1.3900 . ?
C52 H52 0.9300 . ?
C53 C54 1.3900 . ?
C53 H53 0.9300 . ?
C54 C55 1.3900 . ?
C54 H54 0.9300 . ?
C55 C56 1.3900 . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C62 1.371(13) . ?
C57 C58 1.375(15) . ?
C57 H57A 0.9300 . ?
C58 C59 1.365(17) . ?
C58 H58A 0.9300 . ?
C59 C60 1.327(16) . ?
C59 H59A 0.9300 . ?
C60 C61 1.417(15) . ?
C60 H60A 0.9300 . ?
C61 C62 1.366(13) . ?
C61 H61A 0.9300 . ?
C62 C63 1.487(14) . ?
C63 N1 1.357(11) . ?
C63 P5 1.747(11) . ?
C63 K2 3.094(10) . ?
C64 N10 1.338(12) . ?
C64 C65 1.466(12) . ?
C64 P5 1.764(10) . ?
C64 K2 3.484(11) . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C66 C67 1.3900 . ?
C66 H66 0.9300 . ?
C67 C68 1.3900 . ?
C67 H67 0.9300 . ?
C68 C69 1.3900 . ?
C68 H68 0.9300 . ?
C69 C70 1.3900 . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C77 C75 1.516(10) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C71 K2 3.25(3) . ?
C71 H71A 0.9800 . ?
C72 C73 1.3900 . ?
C72 K2 3.27(2) . ?
C72 H72A 0.9800 . ?
C73 C74 1.3900 . ?
C73 K2 3.24(3) . ?
C73 H73A 0.9800 . ?
C74 C75 1.3900 . ?
C74 K2 3.20(3) . ?
C74 H74A 0.9800 . ?
C75 C76 1.3900 . ?
C75 K2 3.18(2) . ?
C76 K2 3.20(3) . ?
C76 H76A 0.9800 . ?
C77' C71' 1.554(10) . ?
C77' H77D 0.9600 . ?
C77' H77E 0.9600 . ?
C77' H77F 0.9600 . ?
C71' C72' 1.3900 . ?
C71' C76' 1.3900 . ?
C71' K2 3.24(3) . ?
C72' C73' 1.3900 . ?
C72' K2 3.347(19) . ?
C72' H72B 0.9800 . ?
C73' C74' 1.3900 . ?
C73' K2 3.33(2) . ?
C73' H73B 0.9800 . ?
C74' C75' 1.3900 . ?
C74' K2 3.21(2) . ?
C74' H74B 0.9800 . ?
C75' C76' 1.3900 . ?
C75' K2 3.10(2) . ?
C75' H75A 0.9800 . ?
C76' K2 3.12(3) . ?
C76' H76B 0.9800 . ?
K1 N7 3.028(7) . ?
K1 N6 3.124(9) . ?
K1 N8 3.212(9) . ?
K1 C16 3.344(13) 3_556 ?
K1 C13 3.393(13) 3_556 ?
K1 C17 3.398(15) 3_556 ?
K1 C18 3.411(15) 3_556 ?
K1 C15 3.458(11) 3_556 ?
K1 C20 3.500(11) 3_556 ?
K2 N3 2.954(8) . ?
K2 N1 2.970(8) . ?
K2 N2 3.131(7) . ?
K2 N10 3.216(8) . ?
La1 N9 2.519(7) . ?
La1 N1 2.560(6) . ?
La1 N4 2.573(7) . ?
La1 N6 2.580(7) . ?
La1 N5 2.581(8) . ?
La1 N7 2.582(7) . ?
La1 N3 2.592(7) . ?
La1 N10 2.620(7) . ?
La1 N8 2.626(8) . ?
La1 N2 2.696(8) . ?
N1 N10 1.354(10) . ?
N2 N3 1.342(9) . ?
N4 N9 1.333(10) . ?
N5 N6 1.317(11) . ?
N7 N8 1.350(10) . ?

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
C6 C1 C2 126.4(13) . . ?
C6 C1 H1A 116.8 . . ?
C2 C1 H1A 116.8 . . ?
C1 C2 C3 115.4(12) . . ?
C1 C2 H2A 122.3 . . ?
C3 C2 H2A 122.3 . . ?
C4 C3 C2 120.1(13) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 121.6(14) . . ?
C3 C4 H4A 119.2 . . ?
C5 C4 H4A 119.2 . . ?
C4 C5 C6 121.3(12) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C1 C6 C5 115.1(10) . . ?
C1 C6 C7 122.1(10) . . ?
C5 C6 C7 122.7(9) . . ?
N2 C7 C6 119.6(8) . . ?
N2 C7 P1 112.9(7) . . ?
C6 C7 P1 127.6(7) . . ?
N2 C7 K2 63.6(4) . . ?
C6 C7 K2 119.2(6) . . ?
P1 C7 K2 82.8(3) . . ?
N3 C8 C9 118.1(7) . . ?
N3 C8 P1 112.8(6) . . ?
C9 C8 P1 129.0(6) . . ?
N3 C8 K2 67.9(5) . . ?
C9 C8 K2 108.1(6) . . ?
P1 C8 K2 92.6(3) . . ?
C14 C9 C10 118.1(10) . . ?
C14 C9 C8 119.4(9) . . ?
C10 C9 C8 122.4(9) . . ?
C11 C10 C9 120.7(10) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C12 119.9(11) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C11 C12 C13 119.3(11) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
C14 C13 C12 119.4(12) . . ?
C14 C13 K1 86.0(8) . 3_546 ?
C12 C13 K1 93.1(8) . 3_546 ?
C14 C13 H13A 120.3 . . ?
C12 C13 H13A 120.3 . . ?
K1 C13 H13A 90.9 3_546 . ?
C13 C14 C9 122.6(12) . . ?
C13 C14 H14A 118.7 . . ?
C9 C14 H14A 118.7 . . ?
C16 C15 C20 117.2(12) . . ?
C16 C15 K1 73.8(7) . 3_546 ?
C20 C15 K1 80.0(6) . 3_546 ?
C16 C15 H15 121.4 . . ?
C20 C15 H15 121.4 . . ?
K1 C15 H15 115.7 3_546 . ?
C15 C16 C17 124.3(12) . . ?
C15 C16 K1 83.2(7) . 3_546 ?
C17 C16 K1 79.6(8) . 3_546 ?
C15 C16 H16A 117.9 . . ?
C17 C16 H16A 117.9 . . ?
K1 C16 H16A 108.6 3_546 . ?
C18 C17 C16 115.1(13) . . ?
C18 C17 K1 79.1(10) . 3_546 ?
C16 C17 K1 75.5(7) . 3_546 ?
C18 C17 H17 122.5 . . ?
C16 C17 H17 122.5 . . ?
K1 C17 H17 114.2 3_546 . ?
C17 C18 C19 123.2(13) . . ?
C17 C18 K1 78.0(9) . 3_546 ?
C19 C18 K1 82.8(9) . 3_546 ?
C17 C18 H18A 118.4 . . ?
C19 C18 H18A 118.4 . . ?
K1 C18 H18A 110.5 3_546 . ?
C18 C19 C20 120.9(13) . . ?
C18 C19 K1 74.7(8) . 3_546 ?
C20 C19 K1 78.0(7) . 3_546 ?
C18 C19 H19A 119.6 . . ?
C20 C19 H19A 119.6 . . ?
K1 C19 H19A 118.6 3_546 . ?
C15 C20 C19 119.1(12) . . ?
C15 C20 C21 120.0(9) . . ?
C19 C20 C21 120.8(11) . . ?
C15 C20 K1 76.6(6) . 3_546 ?
C19 C20 K1 78.7(7) . 3_546 ?
C21 C20 K1 118.7(7) . 3_546 ?
N4 C21 C20 120.5(9) . . ?
N4 C21 P2 113.4(7) . . ?
C20 C21 P2 126.1(8) . . ?
N9 C22 C23 118.6(9) . . ?
N9 C22 P2 112.9(7) . . ?
C23 C22 P2 128.4(8) . . ?
C28 C23 C24 119.7(11) . . ?
C28 C23 C22 120.6(9) . . ?
C24 C23 C22 119.6(11) . . ?
C25 C24 C23 116.9(12) . . ?
C25 C24 K2 71.9(7) . 2_565 ?
C23 C24 K2 125.0(7) . 2_565 ?
C25 C24 H24A 121.5 . . ?
C23 C24 H24A 121.5 . . ?
K2 C24 H24A 75.5 2_565 . ?
C24 C25 C26 120.6(12) . . ?
C24 C25 K2 84.1(8) . 2_565 ?
C26 C25 K2 119.5(10) . 2_565 ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
K2 C25 H25A 66.9 2_565 . ?
C27 C26 C25 119.9(13) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C28 C27 C26 119.1(12) . . ?
C28 C27 H27A 120.4 . . ?
C26 C27 H27A 120.4 . . ?
C27 C28 C23 123.8(11) . . ?
C27 C28 H28A 118.1 . . ?
C23 C28 H28A 118.1 . . ?
C30 C29 C34 120.0 . . ?
C30 C29 H29 120.0 . . ?
C34 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 C35 118.4 . . ?
C29 C34 C35 121.5 . . ?
N7 C35 C34 118.1(5) . . ?
N7 C35 P3 113.4(5) . . ?
C34 C35 P3 128.3(4) . . ?
N7 C35 K1 69.2(4) . . ?
C34 C35 K1 110.2(3) . . ?
P3 C35 K1 91.4(3) . . ?
N8 C36 C37 121.0(10) . . ?
N8 C36 P3 113.9(9) . . ?
C37 C36 P3 125.0(7) . . ?
N8 C36 K1 65.2(5) . . ?
C37 C36 K1 120.1(6) . . ?
P3 C36 K1 81.0(4) . . ?
C38 C37 C42 120.0 . . ?
C38 C37 C36 120.2(7) . . ?
C42 C37 C36 119.7(7) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 H43 120.0 . . ?
C48 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 C49 120.8(7) . . ?
C43 C48 C49 119.1(7) . . ?
N5 C49 C48 122.0(10) . . ?
N5 C49 P4 112.0(8) . . ?
C48 C49 P4 126.0(8) . . ?
N6 C50 C51 121.3(9) . . ?
N6 C50 P4 113.2(8) . . ?
C51 C50 P4 125.5(7) . . ?
N6 C50 K1 78.3(5) . . ?
C51 C50 K1 92.2(5) . . ?
P4 C50 K1 97.1(4) . . ?
C52 C51 C56 120.0 . . ?
C52 C51 C50 120.6(7) . . ?
C56 C51 C50 119.4(7) . . ?
C52 C51 K1 116.5(4) . . ?
C56 C51 K1 92.0(4) . . ?
C50 C51 K1 63.2(5) . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C62 C57 C58 120.6(11) . . ?
C62 C57 H57A 119.7 . . ?
C58 C57 H57A 119.7 . . ?
C59 C58 C57 119.5(11) . . ?
C59 C58 H58A 120.2 . . ?
C57 C58 H58A 120.2 . . ?
C60 C59 C58 121.7(12) . . ?
C60 C59 H59A 119.1 . . ?
C58 C59 H59A 119.1 . . ?
C59 C60 C61 118.6(11) . . ?
C59 C60 H60A 120.7 . . ?
C61 C60 H60A 120.7 . . ?
C62 C61 C60 120.6(10) . . ?
C62 C61 H61A 119.7 . . ?
C60 C61 H61A 119.7 . . ?
C61 C62 C57 118.7(10) . . ?
C61 C62 C63 120.7(9) . . ?
C57 C62 C63 120.6(10) . . ?
N1 C63 C62 118.8(9) . . ?
N1 C63 P5 112.5(8) . . ?
C62 C63 P5 128.7(7) . . ?
N1 C63 K2 72.0(5) . . ?
C62 C63 K2 103.3(6) . . ?
P5 C63 K2 92.4(4) . . ?
N10 C64 C65 119.3(9) . . ?
N10 C64 P5 113.2(8) . . ?
C65 C64 P5 127.4(7) . . ?
N10 C64 K2 67.4(5) . . ?
C65 C64 K2 123.0(7) . . ?
P5 C64 K2 79.9(4) . . ?
C66 C65 C70 120.0 . . ?
C66 C65 C64 119.1(7) . . ?
C70 C65 C64 120.8(7) . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C65 120.0 . . ?
C69 C70 H70 120.0 . . ?
C65 C70 H70 120.0 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C72 C71 C76 120.0 . . ?
C72 C71 K2 78.4(10) . . ?
C76 C71 K2 75.8(6) . . ?
C72 C71 H71A 119.9 . . ?
C76 C71 H71A 119.9 . . ?
K2 C71 H71A 119.9 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 K2 76.7(10) . . ?
C71 C72 K2 76.9(10) . . ?
C73 C72 H72A 120.0 . . ?
C71 C72 H72A 120.0 . . ?
K2 C72 H72A 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 K2 78.7(10) . . ?
C74 C73 K2 75.8(6) . . ?
C72 C73 H73A 119.9 . . ?
C74 C73 H73A 119.9 . . ?
K2 C73 H73A 119.9 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 K2 79.3(6) . . ?
C75 C74 K2 76.6(10) . . ?
C73 C74 H74A 119.9 . . ?
C75 C74 H74A 119.9 . . ?
K2 C74 H74A 119.9 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 C77 119.8(4) . . ?
C74 C75 C77 120.2(4) . . ?
C76 C75 K2 78.4(10) . . ?
C74 C75 K2 78.2(10) . . ?
C77 C75 K2 114.1(6) . . ?
C75 C76 C71 120.0 . . ?
C75 C76 K2 76.4(9) . . ?
C71 C76 K2 79.3(6) . . ?
C75 C76 H76A 119.9 . . ?
C71 C76 H76A 119.9 . . ?
K2 C76 H76A 119.9 . . ?
C71' C77' H77D 109.5 . . ?
C71' C77' H77E 109.5 . . ?
H77D C77' H77E 109.5 . . ?
C71' C77' H77F 109.5 . . ?
H77D C77' H77F 109.5 . . ?
H77E C77' H77F 109.5 . . ?
C72' C71' C76' 120.0 . . ?
C72' C71' C77' 129.8(14) . . ?
C76' C71' C77' 110.2(14) . . ?
C72' C71' K2 82.0(8) . . ?
C76' C71' K2 72.5(6) . . ?
C77' C71' K2 113.1(15) . . ?
C71' C72' C73' 120.0 . . ?
C71' C72' K2 73.7(8) . . ?
C73' C72' K2 77.4(7) . . ?
C71' C72' H72B 120.0 . . ?
C73' C72' H72B 120.0 . . ?
K2 C72' H72B 120.0 . . ?
C72' C73' C74' 120.0 . . ?
C72' C73' K2 78.6(7) . . ?
C74' C73' K2 73.0(6) . . ?
C72' C73' H73B 120.0 . . ?
C74' C73' H73B 120.0 . . ?
K2 C73' H73B 120.0 . . ?
C75' C74' C73' 120.0 . . ?
C75' C74' K2 73.0(8) . . ?
C73' C74' K2 82.6(6) . . ?
C75' C74' H74B 119.9 . . ?
C73' C74' H74B 119.9 . . ?
K2 C74' H74B 119.9 . . ?
C74' C75' C76' 120.0 . . ?
C74' C75' K2 81.7(8) . . ?
C76' C75' K2 77.8(8) . . ?
C74' C75' H75A 119.6 . . ?
C76' C75' H75A 119.6 . . ?
K2 C75' H75A 119.6 . . ?
C75' C76' C71' 120.0 . . ?
C75' C76' K2 76.4(7) . . ?
C71' C76' K2 82.4(6) . . ?
C75' C76' H76B 119.7 . . ?
C71' C76' H76B 119.7 . . ?
K2 C76' H76B 119.7 . . ?
N7 K1 C50 88.5(2) . . ?
N7 K1 N6 63.62(19) . . ?
C50 K1 N6 25.0(2) . . ?
N7 K1 N8 24.76(18) . . ?
C50 K1 N8 83.2(2) . . ?
N6 K1 N8 61.6(2) . . ?
N7 K1 C35 25.24(18) . . ?
C50 K1 C35 113.3(2) . . ?
N6 K1 C35 88.3(2) . . ?
N8 K1 C35 41.46(19) . . ?
N7 K1 C16 111.6(3) . 3_556 ?
C50 K1 C16 136.0(3) . 3_556 ?
N6 K1 C16 145.0(3) . 3_556 ?
N8 K1 C16 99.1(3) . 3_556 ?
C35 K1 C16 94.7(3) . 3_556 ?
N7 K1 C13 92.9(3) . 3_556 ?
C50 K1 C13 105.4(3) . 3_556 ?
N6 K1 C13 103.1(3) . 3_556 ?
N8 K1 C13 117.6(3) . 3_556 ?
C35 K1 C13 81.9(3) . 3_556 ?
C16 K1 C13 111.8(3) 3_556 3_556 ?
N7 K1 C17 106.4(3) . 3_556 ?
C50 K1 C17 113.4(4) . 3_556 ?
N6 K1 C17 120.2(3) . 3_556 ?
N8 K1 C17 86.4(3) . 3_556 ?
C35 K1 C17 99.3(3) . 3_556 ?
C16 K1 C17 24.9(3) 3_556 3_556 ?
C13 K1 C17 136.7(3) 3_556 3_556 ?
N7 K1 C18 121.4(3) . 3_556 ?
C50 K1 C18 95.0(3) . 3_556 ?
N6 K1 C18 108.9(3) . 3_556 ?
N8 K1 C18 97.7(3) . 3_556 ?
C35 K1 C18 120.5(3) . 3_556 ?
C16 K1 C18 41.1(3) 3_556 3_556 ?
C13 K1 C18 140.7(3) 3_556 3_556 ?
C17 K1 C18 22.9(3) 3_556 3_556 ?
N7 K1 C15 130.9(3) . 3_556 ?
C50 K1 C15 134.3(3) . 3_556 ?
N6 K1 C15 155.8(3) . 3_556 ?
N8 K1 C15 121.8(3) . 3_556 ?
C35 K1 C15 109.4(3) . 3_556 ?
C16 K1 C15 22.9(3) 3_556 3_556 ?
C13 K1 C15 95.8(3) 3_556 3_556 ?
C17 K1 C15 42.5(3) 3_556 3_556 ?
C18 K1 C15 48.1(3) 3_556 3_556 ?
N7 K1 C51 99.54(19) . . ?
C50 K1 C51 24.6(2) . . ?
N6 K1 C51 42.91(18) . . ?
N8 K1 C51 85.0(2) . . ?
C35 K1 C51 124.2(2) . . ?
C16 K1 C51 111.4(3) 3_556 . ?
C13 K1 C51 126.2(3) 3_556 . ?
C17 K1 C51 89.1(3) 3_556 . ?
C18 K1 C51 70.4(3) 3_556 . ?
C15 K1 C51 113.2(2) 3_556 . ?
N7 K1 C20 151.8(3) . 3_556 ?
C50 K1 C20 111.7(3) . 3_556 ?
N6 K1 C20 135.4(2) . 3_556 ?
N8 K1 C20 134.7(3) . 3_556 ?
C35 K1 C20 132.6(3) . 3_556 ?
C16 K1 C20 40.3(3) 3_556 3_556 ?
C13 K1 C20 100.0(3) 3_556 3_556 ?
C17 K1 C20 48.3(3) 3_556 3_556 ?
C18 K1 C20 40.8(3) 3_556 3_556 ?
C15 K1 C20 23.3(3) 3_556 3_556 ?
C51 K1 C20 93.0(2) . 3_556 ?
N3 K2 N1 69.4(2) . . ?
N3 K2 C63 94.4(2) . . ?
N1 K2 C63 25.8(2) . . ?
N3 K2 C75' 150.6(3) . . ?
N1 K2 C75' 123.4(3) . . ?
C63 K2 C75' 103.7(3) . . ?
N3 K2 C76' 138.2(4) . . ?
N1 K2 C76' 148.8(4) . . ?
C63 K2 C76' 126.4(4) . . ?
C75' K2 C76' 25.80(19) . . ?
N3 K2 N2 25.26(18) . . ?
N1 K2 N2 64.7(2) . . ?
C63 K2 N2 84.7(2) . . ?
C75' K2 N2 171.5(3) . . ?
C76' K2 N2 146.4(4) . . ?
N3 K2 C75 143.3(3) . . ?
N1 K2 C75 123.4(4) . . ?
C63 K2 C75 106.3(4) . . ?
C75' K2 C75 7.5(4) . . ?
C76' K2 C75 27.4(5) . . ?
N2 K2 C75 166.9(4) . . ?
N3 K2 C8 25.8(2) . . ?
N1 K2 C8 95.1(2) . . ?
C63 K2 C8 120.2(2) . . ?
C75' K2 C8 130.6(3) . . ?
C76' K2 C8 112.7(4) . . ?
N2 K2 C8 42.0(2) . . ?
C75 K2 C8 124.9(4) . . ?
N3 K2 C74 120.0(4) . . ?
N1 K2 C74 113.3(4) . . ?
C63 K2 C74 106.6(4) . . ?
C75' K2 C74 32.5(4) . . ?
C76' K2 C74 46.1(5) . . ?
N2 K2 C74 145.3(4) . . ?
C75 K2 C74 25.19(16) . . ?
C8 K2 C74 107.9(4) . . ?
N3 K2 C76 139.2(4) . . ?
N1 K2 C76 146.8(4) . . ?
C63 K2 C76 124.9(4) . . ?
C75' K2 C76 23.6(5) . . ?
C76' K2 C76 2.3(5) . . ?
N2 K2 C76 148.5(4) . . ?
C75 K2 C76 25.16(19) . . ?
C8 K2 C76 114.0(4) . . ?
C74 K2 C76 44.2(2) . . ?
N3 K2 C74' 129.4(4) . . ?
N1 K2 C74' 110.0(3) . . ?
C63 K2 C74' 99.3(3) . . ?
C75' K2 C74' 25.35(14) . . ?
C76' K2 C74' 44.7(2) . . ?
N2 K2 C74' 154.4(4) . . ?
C75 K2 C74' 19.1(5) . . ?
C8 K2 C74' 118.7(3) . . ?
C74 K2 C74' 10.7(4) . . ?
C76 K2 C74' 42.5(5) . . ?
N3 K2 N10 67.31(19) . . ?
N1 K2 N10 24.88(18) . . ?
C63 K2 N10 42.1(2) . . ?
C75' K2 N10 112.2(4) . . ?
C76' K2 N10 136.4(3) . . ?
N2 K2 N10 74.0(2) . . ?
C75 K2 N10 109.2(4) . . ?
C8 K2 N10 89.4(2) . . ?
C74 K2 N10 92.3(4) . . ?
C76 K2 N10 134.2(4) . . ?
C74' K2 N10 92.0(3) . . ?
N9 La1 N1 118.4(2) . . ?
N9 La1 N4 30.3(2) . . ?
N1 La1 N4 137.9(2) . . ?
N9 La1 N6 145.3(3) . . ?
N1 La1 N6 90.9(2) . . ?
N4 La1 N6 130.4(2) . . ?
N9 La1 N5 124.7(2) . . ?
N1 La1 N5 116.7(2) . . ?
N4 La1 N5 101.9(3) . . ?
N6 La1 N5 29.6(2) . . ?
N9 La1 N7 72.1(2) . . ?
N1 La1 N7 118.0(2) . . ?
N4 La1 N7 83.7(2) . . ?
N6 La1 N7 77.9(2) . . ?
N5 La1 N7 79.1(2) . . ?
N9 La1 N3 88.8(2) . . ?
N1 La1 N3 81.8(2) . . ?
N4 La1 N3 73.5(2) . . ?
N6 La1 N3 115.2(2) . . ?
N5 La1 N3 103.0(2) . . ?
N7 La1 N3 157.1(2) . . ?
N9 La1 N10 88.2(2) . . ?
N1 La1 N10 30.3(2) . . ?
N4 La1 N10 111.3(2) . . ?
N6 La1 N10 118.3(3) . . ?
N5 La1 N10 146.4(2) . . ?
N7 La1 N10 108.9(2) . . ?
N3 La1 N10 82.2(2) . . ?
N9 La1 N8 85.1(2) . . ?
N1 La1 N8 88.0(3) . . ?
N4 La1 N8 107.0(2) . . ?
N6 La1 N8 77.1(3) . . ?
N5 La1 N8 92.7(3) . . ?
N7 La1 N8 30.0(2) . . ?
N3 La1 N8 163.9(2) . . ?
N10 La1 N8 82.7(3) . . ?
N9 La1 N2 116.8(2) . . ?
N1 La1 N2 76.8(2) . . ?
N4 La1 N2 95.5(2) . . ?
N6 La1 N2 86.3(2) . . ?
N5 La1 N2 79.6(2) . . ?
N7 La1 N2 158.1(2) . . ?
N3 La1 N2 29.3(2) . . ?
N10 La1 N2 91.9(2) . . ?
N8 La1 N2 157.3(2) . . ?
N9 La1 K2 104.88(18) . . ?
N1 La1 K2 41.06(18) . . ?
N4 La1 K2 105.98(16) . . ?
N6 La1 K2 109.64(18) . . ?
N5 La1 K2 119.20(17) . . ?
N7 La1 K2 155.63(18) . . ?
N3 La1 K2 40.88(17) . . ?
N10 La1 K2 46.84(17) . . ?
N8 La1 K2 127.1(2) . . ?
N2 La1 K2 45.21(15) . . ?
N9 La1 K1 109.25(18) . . ?
N1 La1 K1 105.46(18) . . ?
N4 La1 K1 112.08(16) . . ?
N6 La1 K1 40.18(19) . . ?
N5 La1 K1 50.2(2) . . ?
N7 La1 K1 37.94(15) . . ?
N3 La1 K1 152.92(15) . . ?
N10 La1 K1 117.34(18) . . ?
N8 La1 K1 42.48(19) . . ?
N2 La1 K1 125.74(16) . . ?
K2 La1 K1 141.84(6) . . ?
N10 N1 C63 113.9(8) . . ?
N10 N1 La1 77.3(4) . . ?
C63 N1 La1 167.5(7) . . ?
N10 N1 K2 87.8(5) . . ?
C63 N1 K2 82.3(5) . . ?
La1 N1 K2 104.4(3) . . ?
N3 N2 C7 114.1(8) . . ?
N3 N2 La1 71.0(5) . . ?
C7 N2 La1 169.4(6) . . ?
N3 N2 K2 70.0(4) . . ?
C7 N2 K2 93.4(5) . . ?
La1 N2 K2 97.1(2) . . ?
N2 N3 C8 111.9(7) . . ?
N2 N3 La1 79.6(5) . . ?
C8 N3 La1 165.5(6) . . ?
N2 N3 K2 84.8(5) . . ?
C8 N3 K2 86.3(5) . . ?
La1 N3 K2 104.1(2) . . ?
N9 N4 C21 113.5(7) . . ?
N9 N4 La1 72.6(4) . . ?
C21 N4 La1 173.9(6) . . ?
N6 N5 C49 114.9(9) . . ?
N6 N5 La1 75.2(5) . . ?
C49 N5 La1 169.2(8) . . ?
N5 N6 C50 113.9(8) . . ?
N5 N6 La1 75.3(5) . . ?
C50 N6 La1 169.5(7) . . ?
N5 N6 K1 98.6(5) . . ?
C50 N6 K1 76.8(5) . . ?
La1 N6 K1 107.6(3) . . ?
N8 N7 C35 113.2(7) . . ?
N8 N7 La1 76.8(4) . . ?
C35 N7 La1 162.3(5) . . ?
N8 N7 K1 85.3(5) . . ?
C35 N7 K1 85.5(4) . . ?
La1 N7 K1 110.4(2) . . ?
C36 N8 N7 112.6(8) . . ?
C36 N8 La1 163.4(7) . . ?
N7 N8 La1 73.2(4) . . ?
C36 N8 K1 92.5(6) . . ?
N7 N8 K1 70.0(5) . . ?
La1 N8 K1 104.0(3) . . ?
N4 N9 C22 113.3(8) . . ?
N4 N9 La1 77.1(4) . . ?
C22 N9 La1 169.6(7) . . ?
C64 N10 N1 113.0(8) . . ?
C64 N10 La1 172.7(7) . . ?
N1 N10 La1 72.4(4) . . ?
C64 N10 K2 90.1(6) . . ?
N1 N10 K2 67.4(5) . . ?
La1 N10 K2 96.7(2) . . ?
C7 P1 C8 88.4(4) . . ?
C7 P1 K2 69.5(3) . . ?
C8 P1 K2 59.4(3) . . ?
C21 P2 C22 86.9(5) . . ?
C35 P3 C36 86.9(4) . . ?
C35 P3 K1 60.8(3) . . ?
C36 P3 K1 70.7(3) . . ?
C50 P4 C49 86.1(5) . . ?
C50 P4 K1 55.3(3) . . ?
C49 P4 K1 80.1(3) . . ?
C63 P5 C64 87.4(5) . . ?
C63 P5 K2 58.7(3) . . ?
C64 P5 K2 71.5(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
C6 C1 C2 C3 2(2) . . . . ?
C1 C2 C3 C4 -4(2) . . . . ?
C2 C3 C4 C5 4(2) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
C2 C1 C6 C5 -0.2(18) . . . . ?
C2 C1 C6 C7 176.4(11) . . . . ?
C4 C5 C6 C1 -0.3(17) . . . . ?
C4 C5 C6 C7 -176.8(11) . . . . ?
C1 C6 C7 N2 158.2(9) . . . . ?
C5 C6 C7 N2 -25.5(14) . . . . ?
C1 C6 C7 P1 -20.6(14) . . . . ?
C5 C6 C7 P1 155.7(9) . . . . ?
C1 C6 C7 K2 83.7(11) . . . . ?
C5 C6 C7 K2 -100.0(10) . . . . ?
N3 C8 C9 C14 176.8(9) . . . . ?
P1 C8 C9 C14 -0.1(15) . . . . ?
K2 C8 C9 C14 -109.2(10) . . . . ?
N3 C8 C9 C10 -7.2(14) . . . . ?
P1 C8 C9 C10 175.9(8) . . . . ?
K2 C8 C9 C10 66.8(11) . . . . ?
C14 C9 C10 C11 -3.9(17) . . . . ?
C8 C9 C10 C11 -179.9(10) . . . . ?
C9 C10 C11 C12 4.1(18) . . . . ?
C10 C11 C12 C13 -2.4(19) . . . . ?
C11 C12 C13 C14 0.6(19) . . . . ?
C11 C12 C13 K1 -86.5(11) . . . 3_546 ?
C12 C13 C14 C9 -0.5(19) . . . . ?
K1 C13 C14 C9 90.8(11) 3_546 . . . ?
C10 C9 C14 C13 2.0(18) . . . . ?
C8 C9 C14 C13 178.2(11) . . . . ?
C20 C15 C16 C17 3.1(19) . . . . ?
K1 C15 C16 C17 72.5(12) 3_546 . . . ?
C20 C15 C16 K1 -69.4(10) . . . 3_546 ?
C15 C16 C17 C18 -4(2) . . . . ?
K1 C16 C17 C18 70.3(13) 3_546 . . . ?
C15 C16 C17 K1 -74.3(12) . . . 3_546 ?
C16 C17 C18 C19 5(2) . . . . ?
K1 C17 C18 C19 73.1(14) 3_546 . . . ?
C16 C17 C18 K1 -68.1(11) . . . 3_546 ?
C17 C18 C19 C20 -5(2) . . . . ?
K1 C18 C19 C20 65.4(12) 3_546 . . . ?
C17 C18 C19 K1 -70.6(15) . . . 3_546 ?
C16 C15 C20 C19 -2.9(16) . . . . ?
K1 C15 C20 C19 -68.8(10) 3_546 . . . ?
C16 C15 C20 C21 -178.5(10) . . . . ?
K1 C15 C20 C21 115.6(9) 3_546 . . . ?
C16 C15 C20 K1 65.9(10) . . . 3_546 ?
C18 C19 C20 C15 3.9(18) . . . . ?
K1 C19 C20 C15 67.6(9) 3_546 . . . ?
C18 C19 C20 C21 179.4(12) . . . . ?
K1 C19 C20 C21 -116.8(10) 3_546 . . . ?
C18 C19 C20 K1 -63.7(12) . . . 3_546 ?
C15 C20 C21 N4 21.7(15) . . . . ?
C19 C20 C21 N4 -153.8(10) . . . . ?
K1 C20 C21 N4 112.4(8) 3_546 . . . ?
C15 C20 C21 P2 -154.6(9) . . . . ?
C19 C20 C21 P2 29.8(15) . . . . ?
K1 C20 C21 P2 -64.0(10) 3_546 . . . ?
N9 C22 C23 C28 17.0(14) . . . . ?
P2 C22 C23 C28 -161.5(8) . . . . ?
N9 C22 C23 C24 -164.3(9) . . . . ?
P2 C22 C23 C24 17.3(14) . . . . ?
C28 C23 C24 C25 0.6(16) . . . . ?
C22 C23 C24 C25 -178.2(10) . . . . ?
C28 C23 C24 K2 86.6(12) . . . 2_565 ?
C22 C23 C24 K2 -92.2(11) . . . 2_565 ?
C23 C24 C25 C26 -0.2(19) . . . . ?
K2 C24 C25 C26 -120.9(14) 2_565 . . . ?
C23 C24 C25 K2 120.7(9) . . . 2_565 ?
C24 C25 C26 C27 1(2) . . . . ?
K2 C25 C26 C27 -100.8(14) 2_565 . . . ?
C25 C26 C27 C28 -1(2) . . . . ?
C26 C27 C28 C23 2(2) . . . . ?
C24 C23 C28 C27 -1.3(18) . . . . ?
C22 C23 C28 C27 177.4(12) . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C32 C33 C34 C35 177.6 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C30 C29 C34 C35 -177.5 . . . . ?
C33 C34 C35 N7 -170.0(6) . . . . ?
C29 C34 C35 N7 7.6(6) . . . . ?
C33 C34 C35 P3 15.4(6) . . . . ?
C29 C34 C35 P3 -167.0(6) . . . . ?
C33 C34 C35 K1 -93.4(4) . . . . ?
C29 C34 C35 K1 84.2(4) . . . . ?
N8 C36 C37 C38 -179.8(7) . . . . ?
P3 C36 C37 C38 2.0(11) . . . . ?
K1 C36 C37 C38 102.7(7) . . . . ?
N8 C36 C37 C42 -3.3(12) . . . . ?
P3 C36 C37 C42 178.5(6) . . . . ?
K1 C36 C37 C42 -80.8(8) . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C36 C37 C38 C39 176.5(9) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C36 C37 C42 C41 -176.5(9) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C46 C47 C48 C49 -176.3(10) . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C44 C43 C48 C49 176.4(9) . . . . ?
C47 C48 C49 N5 25.8(13) . . . . ?
C43 C48 C49 N5 -150.6(8) . . . . ?
C47 C48 C49 P4 -158.0(6) . . . . ?
C43 C48 C49 P4 25.6(11) . . . . ?
N6 C50 C51 C52 176.1(7) . . . . ?
P4 C50 C51 C52 -6.0(10) . . . . ?
K1 C50 C51 C52 -106.3(5) . . . . ?
N6 C50 C51 C56 -1.4(12) . . . . ?
P4 C50 C51 C56 176.5(6) . . . . ?
K1 C50 C51 C56 76.2(6) . . . . ?
N6 C50 C51 K1 -77.6(8) . . . . ?
P4 C50 C51 K1 100.3(7) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
C50 C51 C52 C53 -177.5(8) . . . . ?
K1 C51 C52 C53 109.4(4) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C50 C51 C56 C55 177.5(8) . . . . ?
K1 C51 C56 C55 -122.3(4) . . . . ?
C62 C57 C58 C59 -4.7(18) . . . . ?
C57 C58 C59 C60 7(2) . . . . ?
C58 C59 C60 C61 -6(2) . . . . ?
C59 C60 C61 C62 2.9(18) . . . . ?
C60 C61 C62 C57 -1.2(16) . . . . ?
C60 C61 C62 C63 -178.4(9) . . . . ?
C58 C57 C62 C61 2.1(16) . . . . ?
C58 C57 C62 C63 179.4(10) . . . . ?
C61 C62 C63 N1 -24.1(14) . . . . ?
C57 C62 C63 N1 158.7(9) . . . . ?
C61 C62 C63 P5 156.7(9) . . . . ?
C57 C62 C63 P5 -20.5(15) . . . . ?
C61 C62 C63 K2 52.5(10) . . . . ?
C57 C62 C63 K2 -124.7(9) . . . . ?
N10 C64 C65 C66 -140.5(9) . . . . ?
P5 C64 C65 C66 35.5(12) . . . . ?
K2 C64 C65 C66 138.9(6) . . . . ?
N10 C64 C65 C70 42.1(13) . . . . ?
P5 C64 C65 C70 -141.9(7) . . . . ?
K2 C64 C65 C70 -38.5(9) . . . . ?
C70 C65 C66 C67 0.0 . . . . ?
C64 C65 C66 C67 -177.4(9) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C65 0.0 . . . . ?
C66 C65 C70 C69 0.0 . . . . ?
C64 C65 C70 C69 177.4(9) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
K2 C71 C72 C73 -66.0(7) . . . . ?
C76 C71 C72 K2 65.9(7) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
K2 C72 C73 C74 -66.1(7) . . . . ?
C71 C72 C73 K2 66.1(7) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
K2 C73 C74 C75 -67.6(11) . . . . ?
C72 C73 C74 K2 67.6(11) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
K2 C74 C75 C76 -69.1(8) . . . . ?
C73 C74 C75 C77 -179.8(3) . . . . ?
K2 C74 C75 C77 111.1(8) . . . . ?
C73 C74 C75 K2 69.1(8) . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C77 C75 C76 C71 179.8(3) . . . . ?
K2 C75 C76 C71 -68.9(8) . . . . ?
C74 C75 C76 K2 68.9(8) . . . . ?
C77 C75 C76 K2 -111.2(8) . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
K2 C71 C76 C75 67.4(10) . . . . ?
C72 C71 C76 K2 -67.4(10) . . . . ?
C76' C71' C72' C73' 0.0 . . . . ?
C77' C71' C72' C73' -178(3) . . . . ?
K2 C71' C72' C73' -64.4(6) . . . . ?
C76' C71' C72' K2 64.4(6) . . . . ?
C77' C71' C72' K2 -114(2) . . . . ?
C71' C72' C73' C74' 0.0 . . . . ?
K2 C72' C73' C74' -62.5(7) . . . . ?
C71' C72' C73' K2 62.5(7) . . . . ?
C72' C73' C74' C75' 0.0 . . . . ?
K2 C73' C74' C75' -65.5(8) . . . . ?
C72' C73' C74' K2 65.5(8) . . . . ?
C73' C74' C75' C76' 0.0 . . . . ?
K2 C74' C75' C76' -70.6(6) . . . . ?
C73' C74' C75' K2 70.6(6) . . . . ?
C74' C75' C76' C71' 0.0 . . . . ?
K2 C75' C76' C71' -72.7(7) . . . . ?
C74' C75' C76' K2 72.7(7) . . . . ?
C72' C71' C76' C75' 0.0 . . . . ?
C77' C71' C76' C75' 178(2) . . . . ?
K2 C71' C76' C75' 69.5(8) . . . . ?
C72' C71' C76' K2 -69.5(8) . . . . ?
C77' C71' C76' K2 108.8(16) . . . . ?
N6 C50 K1 N7 4.5(6) . . . . ?
C51 C50 K1 N7 -117.1(5) . . . . ?
P4 C50 K1 N7 116.8(4) . . . . ?
C51 C50 K1 N6 -121.5(9) . . . . ?
P4 C50 K1 N6 112.3(8) . . . . ?
N6 C50 K1 N8 28.7(6) . . . . ?
C51 C50 K1 N8 -92.8(5) . . . . ?
P4 C50 K1 N8 141.0(4) . . . . ?
N6 C50 K1 C35 -0.4(7) . . . . ?
C51 C50 K1 C35 -122.0(5) . . . . ?
P4 C50 K1 C35 111.9(4) . . . . ?
N6 C50 K1 C16 124.7(6) . . . 3_556 ?
C51 C50 K1 C16 3.1(8) . . . 3_556 ?
P4 C50 K1 C16 -123.0(5) . . . 3_556 ?
N6 C50 K1 C13 -88.1(6) . . . 3_556 ?
C51 C50 K1 C13 150.3(5) . . . 3_556 ?
P4 C50 K1 C13 24.2(5) . . . 3_556 ?
N6 C50 K1 C17 111.7(6) . . . 3_556 ?
C51 C50 K1 C17 -9.8(6) . . . 3_556 ?
P4 C50 K1 C17 -136.0(4) . . . 3_556 ?
N6 C50 K1 C18 125.9(6) . . . 3_556 ?
C51 C50 K1 C18 4.3(6) . . . 3_556 ?
P4 C50 K1 C18 -121.8(4) . . . 3_556 ?
N6 C50 K1 C15 157.3(5) . . . 3_556 ?
C51 C50 K1 C15 35.8(7) . . . 3_556 ?
P4 C50 K1 C15 -90.4(5) . . . 3_556 ?
N6 C50 K1 C51 121.5(9) . . . . ?
P4 C50 K1 C51 -126.2(7) . . . . ?
N6 C50 K1 C20 164.3(6) . . . 3_556 ?
C51 C50 K1 C20 42.7(6) . . . 3_556 ?
P4 C50 K1 C20 -83.4(4) . . . 3_556 ?
C34 C35 K1 N7 -113.5(5) . . . . ?
P3 C35 K1 N7 114.5(5) . . . . ?
N7 C35 K1 C50 11.5(5) . . . . ?
C34 C35 K1 C50 -101.9(3) . . . . ?
P3 C35 K1 C50 126.1(3) . . . . ?
N7 C35 K1 N6 11.4(5) . . . . ?
C34 C35 K1 N6 -102.1(3) . . . . ?
P3 C35 K1 N6 125.9(3) . . . . ?
N7 C35 K1 N8 -35.4(4) . . . . ?
C34 C35 K1 N8 -148.8(4) . . . . ?
P3 C35 K1 N8 79.1(3) . . . . ?
N7 C35 K1 C16 -133.7(5) . . . 3_556 ?
C34 C35 K1 C16 112.8(3) . . . 3_556 ?
P3 C35 K1 C16 -19.2(4) . . . 3_556 ?
N7 C35 K1 C13 114.9(5) . . . 3_556 ?
C34 C35 K1 C13 1.4(3) . . . 3_556 ?
P3 C35 K1 C13 -130.6(3) . . . 3_556 ?
N7 C35 K1 C17 -109.0(5) . . . 3_556 ?
C34 C35 K1 C17 137.5(3) . . . 3_556 ?
P3 C35 K1 C17 5.5(4) . . . 3_556 ?
N7 C35 K1 C18 -99.7(5) . . . 3_556 ?
C34 C35 K1 C18 146.8(3) . . . 3_556 ?
P3 C35 K1 C18 14.8(4) . . . 3_556 ?
N7 C35 K1 C15 -151.8(5) . . . 3_556 ?
C34 C35 K1 C15 94.8(3) . . . 3_556 ?
P3 C35 K1 C15 -37.3(4) . . . 3_556 ?
N7 C35 K1 C51 -13.7(5) . . . . ?
C34 C35 K1 C51 -127.2(3) . . . . ?
P3 C35 K1 C51 100.8(3) . . . . ?
N7 C35 K1 C20 -149.0(5) . . . 3_556 ?
C34 C35 K1 C20 97.5(4) . . . 3_556 ?
P3 C35 K1 C20 -34.5(4) . . . 3_556 ?
C52 C51 K1 N7 177.2(4) . . . . ?
C56 C51 K1 N7 -57.6(3) . . . . ?
C50 C51 K1 N7 64.5(6) . . . . ?
C52 C51 K1 C50 112.7(7) . . . . ?
C56 C51 K1 C50 -122.1(7) . . . . ?
C52 C51 K1 N6 144.6(5) . . . . ?
C56 C51 K1 N6 -90.3(4) . . . . ?
C50 C51 K1 N6 31.9(5) . . . . ?
C52 C51 K1 N8 -162.7(4) . . . . ?
C56 C51 K1 N8 -37.6(3) . . . . ?
C50 C51 K1 N8 84.6(5) . . . . ?
C52 C51 K1 C35 -176.9(4) . . . . ?
C56 C51 K1 C35 -51.8(4) . . . . ?
C50 C51 K1 C35 70.4(6) . . . . ?
C52 C51 K1 C16 -65.0(5) . . . 3_556 ?
C56 C51 K1 C16 60.2(4) . . . 3_556 ?
C50 C51 K1 C16 -177.7(6) . . . 3_556 ?
C52 C51 K1 C13 76.4(4) . . . 3_556 ?
C56 C51 K1 C13 -158.4(4) . . . 3_556 ?
C50 C51 K1 C13 -36.2(6) . . . 3_556 ?
C52 C51 K1 C17 -76.3(4) . . . 3_556 ?
C56 C51 K1 C17 48.9(4) . . . 3_556 ?
C50 C51 K1 C17 171.0(6) . . . 3_556 ?
C52 C51 K1 C18 -62.7(4) . . . 3_556 ?
C56 C51 K1 C18 62.4(4) . . . 3_556 ?
C50 C51 K1 C18 -175.4(6) . . . 3_556 ?
C52 C51 K1 C15 -40.2(5) . . . 3_556 ?
C56 C51 K1 C15 85.0(4) . . . 3_556 ?
C50 C51 K1 C15 -152.9(6) . . . 3_556 ?
C52 C51 K1 C20 -28.2(4) . . . 3_556 ?
C56 C51 K1 C20 97.0(4) . . . 3_556 ?
C50 C51 K1 C20 -140.8(6) . . . 3_556 ?
N1 C63 K2 N3 13.8(6) . . . . ?
C62 C63 K2 N3 -102.6(6) . . . . ?
P5 C63 K2 N3 126.7(4) . . . . ?
C62 C63 K2 N1 -116.3(9) . . . . ?
P5 C63 K2 N1 112.9(7) . . . . ?
N1 C63 K2 C75' -142.9(6) . . . . ?
C62 C63 K2 C75' 100.8(6) . . . . ?
P5 C63 K2 C75' -30.0(5) . . . . ?
N1 C63 K2 C76' -156.6(5) . . . . ?
C62 C63 K2 C76' 87.1(7) . . . . ?
P5 C63 K2 C76' -43.7(6) . . . . ?
N1 C63 K2 N2 37.1(5) . . . . ?
C62 C63 K2 N2 -79.2(6) . . . . ?
P5 C63 K2 N2 150.0(4) . . . . ?
N1 C63 K2 C75 -135.6(6) . . . . ?
C62 C63 K2 C75 108.1(6) . . . . ?
P5 C63 K2 C75 -22.7(5) . . . . ?
N1 C63 K2 C8 13.7(7) . . . . ?
C62 C63 K2 C8 -102.6(6) . . . . ?
P5 C63 K2 C8 126.6(3) . . . . ?
N1 C63 K2 C74 -109.4(6) . . . . ?
C62 C63 K2 C74 134.3(6) . . . . ?
P5 C63 K2 C74 3.6(5) . . . . ?
N1 C63 K2 C76 -154.6(6) . . . . ?
C62 C63 K2 C76 89.1(7) . . . . ?
P5 C63 K2 C76 -41.7(6) . . . . ?
N1 C63 K2 C74' -117.4(6) . . . . ?
C62 C63 K2 C74' 126.3(6) . . . . ?
P5 C63 K2 C74' -4.5(5) . . . . ?
N1 C63 K2 N10 -34.8(4) . . . . ?
C62 C63 K2 N10 -151.1(7) . . . . ?
P5 C63 K2 N10 78.1(4) . . . . ?
C74' C75' K2 N3 -43.8(11) . . . . ?
C76' C75' K2 N3 79.5(11) . . . . ?
C74' C75' K2 N1 64.3(5) . . . . ?
C76' C75' K2 N1 -172.4(5) . . . . ?
C74' C75' K2 C63 82.6(6) . . . . ?
C76' C75' K2 C63 -154.1(6) . . . . ?
C74' C75' K2 C76' -123.29(19) . . . . ?
C74' C75' K2 N2 -97(3) . . . . ?
C76' C75' K2 N2 26(3) . . . . ?
C74' C75' K2 C75 -28(4) . . . . ?
C76' C75' K2 C75 95(4) . . . . ?
C74' C75' K2 C8 -70.5(8) . . . . ?
C76' C75' K2 C8 52.8(8) . . . . ?
C74' C75' K2 C74 -16.8(9) . . . . ?
C76' C75' K2 C74 106.5(9) . . . . ?
C74' C75' K2 C76 -122.0(14) . . . . ?
C76' C75' K2 C76 1.3(14) . . . . ?
C76' C75' K2 C74' 123.29(19) . . . . ?
C74' C75' K2 N10 39.1(6) . . . . ?
C76' C75' K2 N10 162.4(6) . . . . ?
C75' C76' K2 N3 -133.6(7) . . . . ?
C71' C76' K2 N3 -10.1(8) . . . . ?
C75' C76' K2 N1 12.4(8) . . . . ?
C71' C76' K2 N1 135.8(8) . . . . ?
C75' C76' K2 C63 31.9(7) . . . . ?
C71' C76' K2 C63 155.3(6) . . . . ?
C71' C76' K2 C75' 123.4(2) . . . . ?
C75' C76' K2 N2 -173.3(7) . . . . ?
C71' C76' K2 N2 -49.9(7) . . . . ?
C75' C76' K2 C75 -16.3(9) . . . . ?
C71' C76' K2 C75 107.1(9) . . . . ?
C75' C76' K2 C8 -139.0(6) . . . . ?
C71' C76' K2 C8 -15.6(6) . . . . ?
C75' C76' K2 C74 -45.6(6) . . . . ?
C71' C76' K2 C74 77.9(6) . . . . ?
C75' C76' K2 C76 -14(15) . . . . ?
C71' C76' K2 C76 110(15) . . . . ?
C75' C76' K2 C74' -30.61(14) . . . . ?
C71' C76' K2 C74' 92.8(3) . . . . ?
C75' C76' K2 N10 -24.0(8) . . . . ?
C71' C76' K2 N10 99.4(8) . . . . ?
C76 C75 K2 N3 97.1(10) . . . . ?
C74 C75 K2 N3 -27.2(9) . . . . ?
C77 C75 K2 N3 -145.2(8) . . . . ?
C76 C75 K2 N1 -162.5(7) . . . . ?
C74 C75 K2 N1 73.2(7) . . . . ?
C77 C75 K2 N1 -44.8(7) . . . . ?
C76 C75 K2 C63 -141.1(7) . . . . ?
C74 C75 K2 C63 94.5(7) . . . . ?
C77 C75 K2 C63 -23.4(7) . . . . ?
C76 C75 K2 C75' -70(4) . . . . ?
C74 C75 K2 C75' 166(4) . . . . ?
C77 C75 K2 C75' 48(4) . . . . ?
C76 C75 K2 C76' 0.2(13) . . . . ?
C74 C75 K2 C76' -124.1(12) . . . . ?
C77 C75 K2 C76' 117.9(12) . . . . ?
C76 C75 K2 N2 72.6(19) . . . . ?
C74 C75 K2 N2 -51.8(19) . . . . ?
C77 C75 K2 N2 -169.7(17) . . . . ?
C76 C75 K2 C8 71.4(8) . . . . ?
C74 C75 K2 C8 -53.0(8) . . . . ?
C77 C75 K2 C8 -171.0(7) . . . . ?
C76 C75 K2 C74 124.3(2) . . . . ?
C77 C75 K2 C74 -118.0(6) . . . . ?
C74 C75 K2 C76 -124.3(2) . . . . ?
C77 C75 K2 C76 117.7(6) . . . . ?
C76 C75 K2 C74' 148.1(14) . . . . ?
C74 C75 K2 C74' 23.8(14) . . . . ?
C77 C75 K2 C74' -94.2(14) . . . . ?
C76 C75 K2 N10 174.6(7) . . . . ?
C74 C75 K2 N10 50.3(7) . . . . ?
C77 C75 K2 N10 -67.7(7) . . . . ?
C9 C8 K2 N3 -113.7(8) . . . . ?
P1 C8 K2 N3 113.6(6) . . . . ?
N3 C8 K2 N1 6.0(5) . . . . ?
C9 C8 K2 N1 -107.7(6) . . . . ?
P1 C8 K2 N1 119.6(3) . . . . ?
N3 C8 K2 C63 0.1(6) . . . . ?
C9 C8 K2 C63 -113.7(6) . . . . ?
P1 C8 K2 C63 113.7(4) . . . . ?
N3 C8 K2 C75' 149.6(6) . . . . ?
C9 C8 K2 C75' 35.8(8) . . . . ?
P1 C8 K2 C75' -96.8(5) . . . . ?
N3 C8 K2 C76' 171.6(5) . . . . ?
C9 C8 K2 C76' 57.9(6) . . . . ?
P1 C8 K2 C76' -74.8(4) . . . . ?
N3 C8 K2 N2 -36.1(4) . . . . ?
C9 C8 K2 N2 -149.9(7) . . . . ?
P1 C8 K2 N2 77.5(4) . . . . ?
N3 C8 K2 C75 143.4(6) . . . . ?
C9 C8 K2 C75 29.7(7) . . . . ?
P1 C8 K2 C75 -102.9(5) . . . . ?
N3 C8 K2 C74 122.5(5) . . . . ?
C9 C8 K2 C74 8.8(7) . . . . ?
P1 C8 K2 C74 -123.9(4) . . . . ?
N3 C8 K2 C76 169.6(5) . . . . ?
C9 C8 K2 C76 55.9(7) . . . . ?
P1 C8 K2 C76 -76.8(5) . . . . ?
N3 C8 K2 C74' 122.2(5) . . . . ?
C9 C8 K2 C74' 8.4(7) . . . . ?
P1 C8 K2 C74' -124.2(4) . . . . ?
N3 C8 K2 N10 30.3(5) . . . . ?
C9 C8 K2 N10 -83.5(6) . . . . ?
P1 C8 K2 N10 143.9(3) . . . . ?
C73 C74 K2 N3 37.0(6) . . . . ?
C75 C74 K2 N3 161.6(6) . . . . ?
C73 C74 K2 N1 115.9(5) . . . . ?
C75 C74 K2 N1 -119.5(6) . . . . ?
C73 C74 K2 C63 142.4(6) . . . . ?
C75 C74 K2 C63 -93.0(6) . . . . ?
C73 C74 K2 C75' -128.1(10) . . . . ?
C75 C74 K2 C75' -3.5(10) . . . . ?
C73 C74 K2 C76' -92.7(8) . . . . ?
C75 C74 K2 C76' 31.9(8) . . . . ?
C73 C74 K2 N2 37.2(7) . . . . ?
C75 C74 K2 N2 161.8(7) . . . . ?
C73 C74 K2 C75 -124.6(4) . . . . ?
C73 C74 K2 C8 11.9(6) . . . . ?
C75 C74 K2 C8 136.5(6) . . . . ?
C73 C74 K2 C76 -94.4(3) . . . . ?
C75 C74 K2 C76 30.24(18) . . . . ?
C73 C74 K2 C74' -170(3) . . . . ?
C75 C74 K2 C74' -45(3) . . . . ?
C73 C74 K2 N10 102.0(6) . . . . ?
C75 C74 K2 N10 -133.4(6) . . . . ?
C75 C76 K2 N3 -114.8(7) . . . . ?
C71 C76 K2 N3 9.9(7) . . . . ?
C75 C76 K2 N1 27.3(10) . . . . ?
C71 C76 K2 N1 152.0(9) . . . . ?
C75 C76 K2 C63 47.2(8) . . . . ?
C71 C76 K2 C63 171.9(7) . . . . ?
C75 C76 K2 C75' 17.7(11) . . . . ?
C71 C76 K2 C75' 142.4(11) . . . . ?
C75 C76 K2 C76' -177(15) . . . . ?
C71 C76 K2 C76' -53(15) . . . . ?
C75 C76 K2 N2 -155.5(7) . . . . ?
C71 C76 K2 N2 -30.9(7) . . . . ?
C71 C76 K2 C75 124.7(3) . . . . ?
C75 C76 K2 C8 -121.7(7) . . . . ?
C71 C76 K2 C8 2.9(6) . . . . ?
C75 C76 K2 C74 -30.27(18) . . . . ?
C71 C76 K2 C74 94.4(3) . . . . ?
C75 C76 K2 C74' -14.8(7) . . . . ?
C71 C76 K2 C74' 109.9(6) . . . . ?
C75 C76 K2 N10 -7.1(9) . . . . ?
C71 C76 K2 N10 117.6(8) . . . . ?
C75' C74' K2 N3 153.9(6) . . . . ?
C73' C74' K2 N3 29.3(6) . . . . ?
C75' C74' K2 N1 -126.8(5) . . . . ?
C73' C74' K2 N1 108.7(5) . . . . ?
C75' C74' K2 C63 -102.5(6) . . . . ?
C73' C74' K2 C63 132.9(5) . . . . ?
C73' C74' K2 C75' -124.5(3) . . . . ?
C75' C74' K2 C76' 31.17(19) . . . . ?
C73' C74' K2 C76' -93.4(3) . . . . ?
C75' C74' K2 N2 160.3(8) . . . . ?
C73' C74' K2 N2 35.7(8) . . . . ?
C75' C74' K2 C75 10.8(14) . . . . ?
C73' C74' K2 C75 -113.7(14) . . . . ?
C75' C74' K2 C8 125.3(6) . . . . ?
C73' C74' K2 C8 0.8(6) . . . . ?
C75' C74' K2 C74 124(3) . . . . ?
C73' C74' K2 C74 -1(3) . . . . ?
C75' C74' K2 C76 30.2(9) . . . . ?
C73' C74' K2 C76 -94.3(8) . . . . ?
C75' C74' K2 N10 -144.3(6) . . . . ?
C73' C74' K2 N10 91.2(5) . . . . ?
N3 K2 La1 N9 70.1(3) . . . . ?
N1 K2 La1 N9 -116.4(3) . . . . ?
C63 K2 La1 N9 -121.7(3) . . . . ?
C75' K2 La1 N9 -55.5(5) . . . . ?
C76' K2 La1 N9 -2.4(13) . . . . ?
N2 K2 La1 N9 113.2(3) . . . . ?
C75 K2 La1 N9 -45.2(6) . . . . ?
C8 K2 La1 N9 64.9(3) . . . . ?
C74 K2 La1 N9 -29.4(5) . . . . ?
C76 K2 La1 N9 -9.7(14) . . . . ?
C74' K2 La1 N9 -41.4(4) . . . . ?
N10 K2 La1 N9 -72.9(3) . . . . ?
N3 K2 La1 N1 -173.6(3) . . . . ?
C63 K2 La1 N1 -5.4(3) . . . . ?
C75' K2 La1 N1 60.8(6) . . . . ?
C76' K2 La1 N1 114.0(13) . . . . ?
N2 K2 La1 N1 -130.5(3) . . . . ?
C75 K2 La1 N1 71.2(6) . . . . ?
C8 K2 La1 N1 -178.7(3) . . . . ?
C74 K2 La1 N1 87.0(5) . . . . ?
C76 K2 La1 N1 106.7(14) . . . . ?
C74' K2 La1 N1 74.9(4) . . . . ?
N10 K2 La1 N1 43.4(3) . . . . ?
N3 K2 La1 N4 38.6(3) . . . . ?
N1 K2 La1 N4 -147.8(3) . . . . ?
C63 K2 La1 N4 -153.2(3) . . . . ?
C75' K2 La1 N4 -87.0(5) . . . . ?
C76' K2 La1 N4 -33.8(13) . . . . ?
N2 K2 La1 N4 81.7(3) . . . . ?
C75 K2 La1 N4 -76.6(6) . . . . ?
C8 K2 La1 N4 33.5(3) . . . . ?
C74 K2 La1 N4 -60.9(5) . . . . ?
C76 K2 La1 N4 -41.1(14) . . . . ?
C74' K2 La1 N4 -72.9(4) . . . . ?
N10 K2 La1 N4 -104.4(3) . . . . ?
N3 K2 La1 N6 -106.2(3) . . . . ?
N1 K2 La1 N6 67.3(3) . . . . ?
C63 K2 La1 N6 62.0(3) . . . . ?
C75' K2 La1 N6 128.2(6) . . . . ?
C76' K2 La1 N6 -178.7(13) . . . . ?
N2 K2 La1 N6 -63.1(3) . . . . ?
C75 K2 La1 N6 138.5(6) . . . . ?
C8 K2 La1 N6 -111.3(3) . . . . ?
C74 K2 La1 N6 154.3(5) . . . . ?
C76 K2 La1 N6 174.0(14) . . . . ?
C74' K2 La1 N6 142.3(4) . . . . ?
N10 K2 La1 N6 110.8(3) . . . . ?
N3 K2 La1 N5 -75.4(3) . . . . ?
N1 K2 La1 N5 98.2(3) . . . . ?
C63 K2 La1 N5 92.8(3) . . . . ?
C75' K2 La1 N5 159.0(6) . . . . ?
C76' K2 La1 N5 -147.8(13) . . . . ?
N2 K2 La1 N5 -32.3(3) . . . . ?
C75 K2 La1 N5 169.4(6) . . . . ?
C8 K2 La1 N5 -80.5(3) . . . . ?
C74 K2 La1 N5 -174.9(5) . . . . ?
C76 K2 La1 N5 -155.1(14) . . . . ?
C74' K2 La1 N5 173.1(4) . . . . ?
N10 K2 La1 N5 141.6(3) . . . . ?
N3 K2 La1 N7 149.5(4) . . . . ?
N1 K2 La1 N7 -37.0(4) . . . . ?
C63 K2 La1 N7 -42.3(5) . . . . ?
C75' K2 La1 N7 23.9(7) . . . . ?
C76' K2 La1 N7 77.0(13) . . . . ?
N2 K2 La1 N7 -167.4(4) . . . . ?
C75 K2 La1 N7 34.3(7) . . . . ?
C8 K2 La1 N7 144.4(4) . . . . ?
C74 K2 La1 N7 50.0(6) . . . . ?
C76 K2 La1 N7 69.7(14) . . . . ?
C74' K2 La1 N7 38.0(5) . . . . ?
N10 K2 La1 N7 6.5(4) . . . . ?
N1 K2 La1 N3 173.6(3) . . . . ?
C63 K2 La1 N3 168.2(3) . . . . ?
C75' K2 La1 N3 -125.6(6) . . . . ?
C76' K2 La1 N3 -72.5(13) . . . . ?
N2 K2 La1 N3 43.1(3) . . . . ?
C75 K2 La1 N3 -115.2(6) . . . . ?
C8 K2 La1 N3 -5.1(3) . . . . ?
C74 K2 La1 N3 -99.5(5) . . . . ?
C76 K2 La1 N3 -79.7(14) . . . . ?
C74' K2 La1 N3 -111.5(4) . . . . ?
N10 K2 La1 N3 -143.0(3) . . . . ?
N3 K2 La1 N10 143.0(3) . . . . ?
N1 K2 La1 N10 -43.4(3) . . . . ?
C63 K2 La1 N10 -48.8(3) . . . . ?
C75' K2 La1 N10 17.4(6) . . . . ?
C76' K2 La1 N10 70.5(13) . . . . ?
N2 K2 La1 N10 -173.9(3) . . . . ?
C75 K2 La1 N10 27.8(6) . . . . ?
C8 K2 La1 N10 137.9(3) . . . . ?
C74 K2 La1 N10 43.5(5) . . . . ?
C76 K2 La1 N10 63.3(14) . . . . ?
C74' K2 La1 N10 31.5(4) . . . . ?
N3 K2 La1 N8 165.3(3) . . . . ?
N1 K2 La1 N8 -21.1(3) . . . . ?
C63 K2 La1 N8 -26.5(3) . . . . ?
C75' K2 La1 N8 39.7(6) . . . . ?
C76' K2 La1 N8 92.8(13) . . . . ?
N2 K2 La1 N8 -151.6(3) . . . . ?
C75 K2 La1 N8 50.1(6) . . . . ?
C8 K2 La1 N8 160.2(3) . . . . ?
C74 K2 La1 N8 65.8(5) . . . . ?
C76 K2 La1 N8 85.5(14) . . . . ?
C74' K2 La1 N8 53.8(4) . . . . ?
N10 K2 La1 N8 22.3(3) . . . . ?
N3 K2 La1 N2 -43.1(3) . . . . ?
N1 K2 La1 N2 130.5(3) . . . . ?
C63 K2 La1 N2 125.1(3) . . . . ?
C75' K2 La1 N2 -168.7(6) . . . . ?
C76' K2 La1 N2 -115.5(13) . . . . ?
C75 K2 La1 N2 -158.3(6) . . . . ?
C8 K2 La1 N2 -48.2(3) . . . . ?
C74 K2 La1 N2 -142.6(5) . . . . ?
C76 K2 La1 N2 -122.8(14) . . . . ?
C74' K2 La1 N2 -154.6(4) . . . . ?
N10 K2 La1 N2 173.9(3) . . . . ?
N3 K2 La1 K1 -137.0(2) . . . . ?
N1 K2 La1 K1 36.5(3) . . . . ?
C63 K2 La1 K1 31.2(3) . . . . ?
C75' K2 La1 K1 97.4(5) . . . . ?
C76' K2 La1 K1 150.5(13) . . . . ?
N2 K2 La1 K1 -94.0(2) . . . . ?
C75 K2 La1 K1 107.7(5) . . . . ?
C8 K2 La1 K1 -142.16(19) . . . . ?
C74 K2 La1 K1 123.5(5) . . . . ?
C76 K2 La1 K1 143.2(14) . . . . ?
C74' K2 La1 K1 111.4(4) . . . . ?
N10 K2 La1 K1 80.0(2) . . . . ?
N7 K1 La1 N9 12.2(3) . . . . ?
C50 K1 La1 N9 -164.3(3) . . . . ?
N6 K1 La1 N9 -159.4(3) . . . . ?
N8 K1 La1 N9 59.1(3) . . . . ?
C35 K1 La1 N9 8.3(2) . . . . ?
C16 K1 La1 N9 71.0(4) 3_556 . . . ?
C13 K1 La1 N9 -63.6(3) 3_556 . . . ?
C17 K1 La1 N9 93.0(4) 3_556 . . . ?
C18 K1 La1 N9 118.4(4) 3_556 . . . ?
C15 K1 La1 N9 70.5(6) 3_556 . . . ?
C51 K1 La1 N9 172.0(2) . . . . ?
C20 K1 La1 N9 130.5(6) 3_556 . . . ?
N7 K1 La1 N1 -116.0(3) . . . . ?
C50 K1 La1 N1 67.4(3) . . . . ?
N6 K1 La1 N1 72.3(3) . . . . ?
N8 K1 La1 N1 -69.2(3) . . . . ?
C35 K1 La1 N1 -120.0(2) . . . . ?
C16 K1 La1 N1 -57.3(4) 3_556 . . . ?
C13 K1 La1 N1 168.1(3) 3_556 . . . ?
C17 K1 La1 N1 -35.3(4) 3_556 . . . ?
C18 K1 La1 N1 -9.8(4) 3_556 . . . ?
C15 K1 La1 N1 -57.7(5) 3_556 . . . ?
C51 K1 La1 N1 43.7(2) . . . . ?
C20 K1 La1 N1 2.2(6) 3_556 . . . ?
N7 K1 La1 N4 44.6(3) . . . . ?
C50 K1 La1 N4 -132.0(3) . . . . ?
N6 K1 La1 N4 -127.1(3) . . . . ?
N8 K1 La1 N4 91.4(3) . . . . ?
C35 K1 La1 N4 40.6(2) . . . . ?
C16 K1 La1 N4 103.3(4) 3_556 . . . ?
C13 K1 La1 N4 -31.3(3) 3_556 . . . ?
C17 K1 La1 N4 125.3(4) 3_556 . . . ?
C18 K1 La1 N4 150.8(4) 3_556 . . . ?
C15 K1 La1 N4 102.9(6) 3_556 . . . ?
C51 K1 La1 N4 -155.7(2) . . . . ?
C20 K1 La1 N4 162.8(6) 3_556 . . . ?
N7 K1 La1 N6 171.6(4) . . . . ?
C50 K1 La1 N6 -4.9(4) . . . . ?
N8 K1 La1 N6 -141.5(4) . . . . ?
C35 K1 La1 N6 167.7(3) . . . . ?
C16 K1 La1 N6 -129.6(4) 3_556 . . . ?
C13 K1 La1 N6 95.8(4) 3_556 . . . ?
C17 K1 La1 N6 -107.6(5) 3_556 . . . ?
C18 K1 La1 N6 -82.2(4) 3_556 . . . ?
C15 K1 La1 N6 -130.1(6) 3_556 . . . ?
C51 K1 La1 N6 -28.6(3) . . . . ?
C20 K1 La1 N6 -70.1(6) 3_556 . . . ?
N7 K1 La1 N5 131.9(4) . . . . ?
C50 K1 La1 N5 -44.7(3) . . . . ?
N6 K1 La1 N5 -39.8(3) . . . . ?
N8 K1 La1 N5 178.7(3) . . . . ?
C35 K1 La1 N5 127.9(3) . . . . ?
C16 K1 La1 N5 -169.4(4) 3_556 . . . ?
C13 K1 La1 N5 56.0(3) 3_556 . . . ?
C17 K1 La1 N5 -147.4(4) 3_556 . . . ?
C18 K1 La1 N5 -121.9(4) 3_556 . . . ?
C15 K1 La1 N5 -169.8(6) 3_556 . . . ?
C51 K1 La1 N5 -68.4(3) . . . . ?
C20 K1 La1 N5 -109.9(6) 3_556 . . . ?
C50 K1 La1 N7 -176.6(4) . . . . ?
N6 K1 La1 N7 -171.6(4) . . . . ?
N8 K1 La1 N7 46.8(3) . . . . ?
C35 K1 La1 N7 -3.9(3) . . . . ?
C16 K1 La1 N7 58.7(4) 3_556 . . . ?
C13 K1 La1 N7 -75.9(4) 3_556 . . . ?
C17 K1 La1 N7 80.8(4) 3_556 . . . ?
C18 K1 La1 N7 106.2(4) 3_556 . . . ?
C15 K1 La1 N7 58.3(6) 3_556 . . . ?
C51 K1 La1 N7 159.7(3) . . . . ?
C20 K1 La1 N7 118.3(6) 3_556 . . . ?
N7 K1 La1 N3 141.5(5) . . . . ?
C50 K1 La1 N3 -35.1(5) . . . . ?
N6 K1 La1 N3 -30.1(5) . . . . ?
N8 K1 La1 N3 -171.6(5) . . . . ?
C35 K1 La1 N3 137.6(4) . . . . ?
C16 K1 La1 N3 -159.7(5) 3_556 . . . ?
C13 K1 La1 N3 65.7(4) 3_556 . . . ?
C17 K1 La1 N3 -137.7(5) 3_556 . . . ?
C18 K1 La1 N3 -112.3(5) 3_556 . . . ?
C15 K1 La1 N3 -160.2(6) 3_556 . . . ?
C51 K1 La1 N3 -58.7(4) . . . . ?
C20 K1 La1 N3 -100.2(7) 3_556 . . . ?
N7 K1 La1 N10 -86.0(3) . . . . ?
C50 K1 La1 N10 97.4(3) . . . . ?
N6 K1 La1 N10 102.4(3) . . . . ?
N8 K1 La1 N10 -39.2(3) . . . . ?
C35 K1 La1 N10 -89.9(2) . . . . ?
C16 K1 La1 N10 -27.2(4) 3_556 . . . ?
C13 K1 La1 N10 -161.8(3) 3_556 . . . ?
C17 K1 La1 N10 -5.2(4) 3_556 . . . ?
C18 K1 La1 N10 20.2(4) 3_556 . . . ?
C15 K1 La1 N10 -27.7(6) 3_556 . . . ?
C51 K1 La1 N10 73.8(2) . . . . ?
C20 K1 La1 N10 32.3(6) 3_556 . . . ?
N7 K1 La1 N8 -46.8(3) . . . . ?
C50 K1 La1 N8 136.6(4) . . . . ?
N6 K1 La1 N8 141.5(4) . . . . ?
C35 K1 La1 N8 -50.8(3) . . . . ?
C16 K1 La1 N8 11.9(4) 3_556 . . . ?
C13 K1 La1 N8 -122.7(3) 3_556 . . . ?
C17 K1 La1 N8 33.9(4) 3_556 . . . ?
C18 K1 La1 N8 59.4(4) 3_556 . . . ?
C15 K1 La1 N8 11.5(6) 3_556 . . . ?
C51 K1 La1 N8 112.9(3) . . . . ?
C20 K1 La1 N8 71.4(6) 3_556 . . . ?
N7 K1 La1 N2 159.3(3) . . . . ?
C50 K1 La1 N2 -17.3(3) . . . . ?
N6 K1 La1 N2 -12.3(3) . . . . ?
N8 K1 La1 N2 -153.9(3) . . . . ?
C35 K1 La1 N2 155.4(2) . . . . ?
C16 K1 La1 N2 -141.9(4) 3_556 . . . ?
C13 K1 La1 N2 83.5(3) 3_556 . . . ?
C17 K1 La1 N2 -119.9(4) 3_556 . . . ?
C18 K1 La1 N2 -94.5(4) 3_556 . . . ?
C15 K1 La1 N2 -142.4(5) 3_556 . . . ?
C51 K1 La1 N2 -40.9(2) . . . . ?
C20 K1 La1 N2 -82.4(6) 3_556 . . . ?
N7 K1 La1 K2 -140.0(3) . . . . ?
C50 K1 La1 K2 43.5(3) . . . . ?
N6 K1 La1 K2 48.4(3) . . . . ?
N8 K1 La1 K2 -93.1(3) . . . . ?
C35 K1 La1 K2 -143.89(16) . . . . ?
C16 K1 La1 K2 -81.2(3) 3_556 . . . ?
C13 K1 La1 K2 144.2(2) 3_556 . . . ?
C17 K1 La1 K2 -59.2(4) 3_556 . . . ?
C18 K1 La1 K2 -33.8(4) 3_556 . . . ?
C15 K1 La1 K2 -81.7(5) 3_556 . . . ?
C51 K1 La1 K2 19.80(18) . . . . ?
C20 K1 La1 K2 -21.7(6) 3_556 . . . ?
C62 C63 N1 N10 179.7(8) . . . . ?
P5 C63 N1 N10 -0.9(10) . . . . ?
K2 C63 N1 N10 84.1(7) . . . . ?
C62 C63 N1 La1 -28(3) . . . . ?
P5 C63 N1 La1 152(3) . . . . ?
K2 C63 N1 La1 -123(3) . . . . ?
C62 C63 N1 K2 95.6(8) . . . . ?
P5 C63 N1 K2 -85.0(6) . . . . ?
N9 La1 N1 N10 -4.5(6) . . . . ?
N4 La1 N1 N10 -34.5(6) . . . . ?
N6 La1 N1 N10 156.1(5) . . . . ?
N5 La1 N1 N10 171.0(5) . . . . ?
N7 La1 N1 N10 79.4(5) . . . . ?
N3 La1 N1 N10 -88.6(5) . . . . ?
N8 La1 N1 N10 79.0(5) . . . . ?
N2 La1 N1 N10 -118.0(5) . . . . ?
K2 La1 N1 N10 -84.3(5) . . . . ?
K1 La1 N1 N10 118.1(4) . . . . ?
N9 La1 N1 C63 -159(3) . . . . ?
N4 La1 N1 C63 171(3) . . . . ?
N6 La1 N1 C63 2(3) . . . . ?
N5 La1 N1 C63 17(3) . . . . ?
N7 La1 N1 C63 -75(3) . . . . ?
N3 La1 N1 C63 117(3) . . . . ?
N10 La1 N1 C63 -154(3) . . . . ?
N8 La1 N1 C63 -75(3) . . . . ?
N2 La1 N1 C63 88(3) . . . . ?
K2 La1 N1 C63 121(3) . . . . ?
K1 La1 N1 C63 -36(3) . . . . ?
N9 La1 N1 K2 79.9(3) . . . . ?
N4 La1 N1 K2 49.8(4) . . . . ?
N6 La1 N1 K2 -119.6(3) . . . . ?
N5 La1 N1 K2 -104.7(3) . . . . ?
N7 La1 N1 K2 163.7(2) . . . . ?
N3 La1 N1 K2 -4.3(2) . . . . ?
N10 La1 N1 K2 84.3(5) . . . . ?
N8 La1 N1 K2 163.3(3) . . . . ?
N2 La1 N1 K2 -33.7(2) . . . . ?
K1 La1 N1 K2 -157.57(16) . . . . ?
N3 K2 N1 N10 80.2(4) . . . . ?
C63 K2 N1 N10 -114.4(7) . . . . ?
C75' K2 N1 N10 -69.8(6) . . . . ?
C76' K2 N1 N10 -76.2(7) . . . . ?
N2 K2 N1 N10 107.2(4) . . . . ?
C75 K2 N1 N10 -60.9(6) . . . . ?
C8 K2 N1 N10 77.4(4) . . . . ?
C74 K2 N1 N10 -34.6(6) . . . . ?
C76 K2 N1 N10 -74.4(8) . . . . ?
C74' K2 N1 N10 -45.6(5) . . . . ?
N3 K2 N1 C63 -165.3(6) . . . . ?
C75' K2 N1 C63 44.6(7) . . . . ?
C76' K2 N1 C63 38.2(9) . . . . ?
N2 K2 N1 C63 -138.3(6) . . . . ?
C75 K2 N1 C63 53.5(7) . . . . ?
C8 K2 N1 C63 -168.1(6) . . . . ?
C74 K2 N1 C63 79.9(7) . . . . ?
C76 K2 N1 C63 40.0(9) . . . . ?
C74' K2 N1 C63 68.8(7) . . . . ?
N10 K2 N1 C63 114.4(7) . . . . ?
N3 K2 N1 La1 3.9(2) . . . . ?
C63 K2 N1 La1 169.3(7) . . . . ?
C75' K2 N1 La1 -146.1(4) . . . . ?
C76' K2 N1 La1 -152.5(6) . . . . ?
N2 K2 N1 La1 30.9(2) . . . . ?
C75 K2 N1 La1 -137.2(4) . . . . ?
C8 K2 N1 La1 1.2(3) . . . . ?
C74 K2 N1 La1 -110.9(4) . . . . ?
C76 K2 N1 La1 -150.7(6) . . . . ?
C74' K2 N1 La1 -121.9(4) . . . . ?
N10 K2 N1 La1 -76.3(4) . . . . ?
C6 C7 N2 N3 -179.7(8) . . . . ?
P1 C7 N2 N3 -0.7(9) . . . . ?
K2 C7 N2 N3 -69.6(6) . . . . ?
C6 C7 N2 La1 63(4) . . . . ?
P1 C7 N2 La1 -118(3) . . . . ?
K2 C7 N2 La1 174(3) . . . . ?
C6 C7 N2 K2 -110.2(7) . . . . ?
P1 C7 N2 K2 68.8(5) . . . . ?
N9 La1 N2 N3 -18.6(5) . . . . ?
N1 La1 N2 N3 96.8(5) . . . . ?
N4 La1 N2 N3 -41.2(5) . . . . ?
N6 La1 N2 N3 -171.4(5) . . . . ?
N5 La1 N2 N3 -142.4(5) . . . . ?
N7 La1 N2 N3 -128.0(6) . . . . ?
N10 La1 N2 N3 70.4(5) . . . . ?
N8 La1 N2 N3 145.9(7) . . . . ?
K2 La1 N2 N3 65.9(4) . . . . ?
K1 La1 N2 N3 -163.5(4) . . . . ?
N9 La1 N2 C7 102(3) . . . . ?
N1 La1 N2 C7 -143(3) . . . . ?
N4 La1 N2 C7 79(3) . . . . ?
N6 La1 N2 C7 -51(3) . . . . ?
N5 La1 N2 C7 -22(3) . . . . ?
N7 La1 N2 C7 -7(4) . . . . ?
N3 La1 N2 C7 121(3) . . . . ?
N10 La1 N2 C7 -169(3) . . . . ?
N8 La1 N2 C7 -94(3) . . . . ?
K2 La1 N2 C7 -174(3) . . . . ?
K1 La1 N2 C7 -43(3) . . . . ?
N9 La1 N2 K2 -84.5(3) . . . . ?
N1 La1 N2 K2 30.9(2) . . . . ?
N4 La1 N2 K2 -107.1(2) . . . . ?
N6 La1 N2 K2 122.6(2) . . . . ?
N5 La1 N2 K2 151.7(3) . . . . ?
N7 La1 N2 K2 166.1(5) . . . . ?
N3 La1 N2 K2 -65.9(4) . . . . ?
N10 La1 N2 K2 4.4(2) . . . . ?
N8 La1 N2 K2 80.0(7) . . . . ?
K1 La1 N2 K2 130.58(14) . . . . ?
N1 K2 N2 N3 -95.3(5) . . . . ?
C63 K2 N2 N3 -112.1(5) . . . . ?
C75' K2 N2 N3 68(2) . . . . ?
C76' K2 N2 N3 88.0(7) . . . . ?
C75 K2 N2 N3 35.5(18) . . . . ?
C8 K2 N2 N3 37.0(4) . . . . ?
C74 K2 N2 N3 -0.4(9) . . . . ?
C76 K2 N2 N3 86.5(9) . . . . ?
C74' K2 N2 N3 -11.6(9) . . . . ?
N10 K2 N2 N3 -70.6(5) . . . . ?
N3 K2 N2 C7 -114.4(7) . . . . ?
N1 K2 N2 C7 150.3(6) . . . . ?
C63 K2 N2 C7 133.5(5) . . . . ?
C75' K2 N2 C7 -47(2) . . . . ?
C76' K2 N2 C7 -26.4(8) . . . . ?
C75 K2 N2 C7 -78.9(17) . . . . ?
C8 K2 N2 C7 -77.4(6) . . . . ?
C74 K2 N2 C7 -114.8(8) . . . . ?
C76 K2 N2 C7 -27.9(9) . . . . ?
C74' K2 N2 C7 -126.0(8) . . . . ?
N10 K2 N2 C7 175.1(5) . . . . ?
N3 K2 N2 La1 66.8(4) . . . . ?
N1 K2 N2 La1 -28.5(2) . . . . ?
C63 K2 N2 La1 -45.3(3) . . . . ?
C75' K2 N2 La1 135(2) . . . . ?
C76' K2 N2 La1 154.8(5) . . . . ?
C75 K2 N2 La1 102.3(16) . . . . ?
C8 K2 N2 La1 103.8(3) . . . . ?
C74 K2 N2 La1 66.4(7) . . . . ?
C76 K2 N2 La1 153.3(7) . . . . ?
C74' K2 N2 La1 55.2(7) . . . . ?
N10 K2 N2 La1 -3.8(2) . . . . ?
C7 N2 N3 C8 0.7(10) . . . . ?
La1 N2 N3 C8 170.8(7) . . . . ?
K2 N2 N3 C8 -83.9(6) . . . . ?
C7 N2 N3 La1 -170.0(6) . . . . ?
K2 N2 N3 La1 105.36(19) . . . . ?
C7 N2 N3 K2 84.6(6) . . . . ?
La1 N2 N3 K2 -105.36(19) . . . . ?
C9 C8 N3 N2 -177.8(8) . . . . ?
P1 C8 N3 N2 -0.4(9) . . . . ?
K2 C8 N3 N2 82.9(6) . . . . ?
C9 C8 N3 La1 -37(3) . . . . ?
P1 C8 N3 La1 140.5(19) . . . . ?
K2 C8 N3 La1 -136(2) . . . . ?
C9 C8 N3 K2 99.3(8) . . . . ?
P1 C8 N3 K2 -83.3(5) . . . . ?
N9 La1 N3 N2 163.5(5) . . . . ?
N1 La1 N3 N2 -77.6(4) . . . . ?
N4 La1 N3 N2 136.9(5) . . . . ?
N6 La1 N3 N2 9.5(5) . . . . ?
N5 La1 N3 N2 38.0(5) . . . . ?
N7 La1 N3 N2 130.7(6) . . . . ?
N10 La1 N3 N2 -108.2(5) . . . . ?
N8 La1 N3 N2 -128.8(8) . . . . ?
K2 La1 N3 N2 -81.9(5) . . . . ?
K1 La1 N3 N2 30.4(7) . . . . ?
N9 La1 N3 C8 20(2) . . . . ?
N1 La1 N3 C8 139(2) . . . . ?
N4 La1 N3 C8 -7(2) . . . . ?
N6 La1 N3 C8 -134(2) . . . . ?
N5 La1 N3 C8 -105(2) . . . . ?
N7 La1 N3 C8 -13(3) . . . . ?
N10 La1 N3 C8 108(2) . . . . ?
N8 La1 N3 C8 88(2) . . . . ?
N2 La1 N3 C8 -144(2) . . . . ?
K2 La1 N3 C8 135(2) . . . . ?
K1 La1 N3 C8 -113(2) . . . . ?
N9 La1 N3 K2 -114.7(3) . . . . ?
N1 La1 N3 K2 4.3(2) . . . . ?
N4 La1 N3 K2 -141.3(3) . . . . ?
N6 La1 N3 K2 91.3(3) . . . . ?
N5 La1 N3 K2 119.9(2) . . . . ?
N7 La1 N3 K2 -147.4(5) . . . . ?
N10 La1 N3 K2 -26.3(2) . . . . ?
N8 La1 N3 K2 -47.0(9) . . . . ?
N2 La1 N3 K2 81.9(5) . . . . ?
K1 La1 N3 K2 112.3(3) . . . . ?
N1 K2 N3 N2 74.0(5) . . . . ?
C63 K2 N3 N2 67.7(5) . . . . ?
C75' K2 N3 N2 -163.9(8) . . . . ?
C76' K2 N3 N2 -124.0(6) . . . . ?
C75 K2 N3 N2 -167.3(7) . . . . ?
C8 K2 N3 N2 -112.4(7) . . . . ?
C74 K2 N3 N2 179.8(6) . . . . ?
C76 K2 N3 N2 -127.0(7) . . . . ?
C74' K2 N3 N2 173.5(5) . . . . ?
N10 K2 N3 N2 100.7(5) . . . . ?
N1 K2 N3 C8 -173.6(5) . . . . ?
C63 K2 N3 C8 -179.9(5) . . . . ?
C75' K2 N3 C8 -51.5(9) . . . . ?
C76' K2 N3 C8 -11.6(7) . . . . ?
N2 K2 N3 C8 112.4(7) . . . . ?
C75 K2 N3 C8 -54.9(8) . . . . ?
C74 K2 N3 C8 -67.9(6) . . . . ?
C76 K2 N3 C8 -14.6(7) . . . . ?
C74' K2 N3 C8 -74.1(6) . . . . ?
N10 K2 N3 C8 -146.9(5) . . . . ?
N1 K2 N3 La1 -3.9(2) . . . . ?
C63 K2 N3 La1 -10.2(3) . . . . ?
C75' K2 N3 La1 118.2(7) . . . . ?
C76' K2 N3 La1 158.1(4) . . . . ?
N2 K2 N3 La1 -77.9(5) . . . . ?
C75 K2 N3 La1 114.8(6) . . . . ?
C8 K2 N3 La1 169.7(6) . . . . ?
C74 K2 N3 La1 101.8(5) . . . . ?
C76 K2 N3 La1 155.1(5) . . . . ?
C74' K2 N3 La1 95.6(4) . . . . ?
N10 K2 N3 La1 22.8(2) . . . . ?
C20 C21 N4 N9 -176.6(8) . . . . ?
P2 C21 N4 N9 0.2(10) . . . . ?
C20 C21 N4 La1 -1(6) . . . . ?
P2 C21 N4 La1 176(5) . . . . ?
N1 La1 N4 N9 60.8(5) . . . . ?
N6 La1 N4 N9 -133.1(5) . . . . ?
N5 La1 N4 N9 -142.3(5) . . . . ?
N7 La1 N4 N9 -64.9(5) . . . . ?
N3 La1 N4 N9 117.5(5) . . . . ?
N10 La1 N4 N9 43.0(5) . . . . ?
N8 La1 N4 N9 -45.7(5) . . . . ?
N2 La1 N4 N9 137.1(5) . . . . ?
K2 La1 N4 N9 92.3(4) . . . . ?
K1 La1 N4 N9 -90.6(4) . . . . ?
N9 La1 N4 C21 -176(6) . . . . ?
N1 La1 N4 C21 -115(6) . . . . ?
N6 La1 N4 C21 51(6) . . . . ?
N5 La1 N4 C21 42(6) . . . . ?
N7 La1 N4 C21 120(6) . . . . ?
N3 La1 N4 C21 -58(6) . . . . ?
N10 La1 N4 C21 -133(6) . . . . ?
N8 La1 N4 C21 139(6) . . . . ?
N2 La1 N4 C21 -38(6) . . . . ?
K2 La1 N4 C21 -83(6) . . . . ?
K1 La1 N4 C21 94(6) . . . . ?
C48 C49 N5 N6 177.4(8) . . . . ?
P4 C49 N5 N6 0.7(11) . . . . ?
C48 C49 N5 La1 20(4) . . . . ?
P4 C49 N5 La1 -156(3) . . . . ?
N9 La1 N5 N6 143.6(5) . . . . ?
N1 La1 N5 N6 -31.5(6) . . . . ?
N4 La1 N5 N6 165.7(5) . . . . ?
N7 La1 N5 N6 84.6(5) . . . . ?
N3 La1 N5 N6 -118.7(5) . . . . ?
N10 La1 N5 N6 -23.3(8) . . . . ?
N8 La1 N5 N6 57.7(5) . . . . ?
N2 La1 N5 N6 -100.8(5) . . . . ?
K2 La1 N5 N6 -78.2(5) . . . . ?
K1 La1 N5 N6 56.8(5) . . . . ?
N9 La1 N5 C49 -58(4) . . . . ?
N1 La1 N5 C49 127(3) . . . . ?
N4 La1 N5 C49 -36(4) . . . . ?
N6 La1 N5 C49 159(4) . . . . ?
N7 La1 N5 C49 -117(4) . . . . ?
N3 La1 N5 C49 40(4) . . . . ?
N10 La1 N5 C49 135(3) . . . . ?
N8 La1 N5 C49 -144(4) . . . . ?
N2 La1 N5 C49 58(4) . . . . ?
K2 La1 N5 C49 80(4) . . . . ?
K1 La1 N5 C49 -145(4) . . . . ?
C49 N5 N6 C50 -1.0(12) . . . . ?
La1 N5 N6 C50 174.7(8) . . . . ?
C49 N5 N6 La1 -175.7(8) . . . . ?
C49 N5 N6 K1 78.3(8) . . . . ?
La1 N5 N6 K1 -106.1(3) . . . . ?
C51 C50 N6 N5 179.0(8) . . . . ?
P4 C50 N6 N5 0.8(10) . . . . ?
K1 C50 N6 N5 93.6(7) . . . . ?
C51 C50 N6 La1 -31(4) . . . . ?
P4 C50 N6 La1 151(3) . . . . ?
K1 C50 N6 La1 -116(4) . . . . ?
C51 C50 N6 K1 85.4(8) . . . . ?
P4 C50 N6 K1 -92.8(5) . . . . ?
N9 La1 N6 N5 -58.8(7) . . . . ?
N1 La1 N6 N5 152.2(5) . . . . ?
N4 La1 N6 N5 -18.5(6) . . . . ?
N7 La1 N6 N5 -89.3(5) . . . . ?
N3 La1 N6 N5 70.9(5) . . . . ?
N10 La1 N6 N5 165.6(5) . . . . ?
N8 La1 N6 N5 -120.0(5) . . . . ?
N2 La1 N6 N5 75.5(5) . . . . ?
K2 La1 N6 N5 114.9(5) . . . . ?
K1 La1 N6 N5 -94.5(5) . . . . ?
N9 La1 N6 C50 149(4) . . . . ?
N1 La1 N6 C50 0(4) . . . . ?
N4 La1 N6 C50 -171(4) . . . . ?
N5 La1 N6 C50 -152(4) . . . . ?
N7 La1 N6 C50 119(4) . . . . ?
N3 La1 N6 C50 -81(4) . . . . ?
N10 La1 N6 C50 14(4) . . . . ?
N8 La1 N6 C50 88(4) . . . . ?
N2 La1 N6 C50 -77(4) . . . . ?
K2 La1 N6 C50 -37(4) . . . . ?
K1 La1 N6 C50 113(4) . . . . ?
N9 La1 N6 K1 35.7(6) . . . . ?
N1 La1 N6 K1 -113.3(3) . . . . ?
N4 La1 N6 K1 76.0(4) . . . . ?
N5 La1 N6 K1 94.5(5) . . . . ?
N7 La1 N6 K1 5.2(3) . . . . ?
N3 La1 N6 K1 165.4(2) . . . . ?
N10 La1 N6 K1 -99.9(3) . . . . ?
N8 La1 N6 K1 -25.5(3) . . . . ?
N2 La1 N6 K1 170.0(3) . . . . ?
K2 La1 N6 K1 -150.62(18) . . . . ?
N7 K1 N6 N5 72.3(5) . . . . ?
C50 K1 N6 N5 -112.7(8) . . . . ?
N8 K1 N6 N5 100.2(5) . . . . ?
C35 K1 N6 N5 66.9(5) . . . . ?
C16 K1 N6 N5 162.8(6) 3_556 . . . ?
C13 K1 N6 N5 -14.4(6) 3_556 . . . ?
C17 K1 N6 N5 166.7(6) 3_556 . . . ?
C18 K1 N6 N5 -171.3(6) 3_556 . . . ?
C15 K1 N6 N5 -154.9(6) 3_556 . . . ?
C51 K1 N6 N5 -144.1(6) . . . . ?
C20 K1 N6 N5 -133.7(5) 3_556 . . . ?
N7 K1 N6 C50 -175.0(7) . . . . ?
N8 K1 N6 C50 -147.2(7) . . . . ?
C35 K1 N6 C50 179.6(6) . . . . ?
C16 K1 N6 C50 -84.5(8) 3_556 . . . ?
C13 K1 N6 C50 98.3(6) 3_556 . . . ?
C17 K1 N6 C50 -80.6(7) 3_556 . . . ?
C18 K1 N6 C50 -58.6(7) 3_556 . . . ?
C15 K1 N6 C50 -42.2(9) 3_556 . . . ?
C51 K1 N6 C50 -31.4(6) . . . . ?
C20 K1 N6 C50 -21.0(7) 3_556 . . . ?
N7 K1 N6 La1 -4.9(2) . . . . ?
C50 K1 N6 La1 170.2(7) . . . . ?
N8 K1 N6 La1 23.0(2) . . . . ?
C35 K1 N6 La1 -10.3(3) . . . . ?
C16 K1 N6 La1 85.6(5) 3_556 . . . ?
C13 K1 N6 La1 -91.6(3) 3_556 . . . ?
C17 K1 N6 La1 89.5(4) 3_556 . . . ?
C18 K1 N6 La1 111.6(4) 3_556 . . . ?
C15 K1 N6 La1 128.0(6) 3_556 . . . ?
C51 K1 N6 La1 138.7(4) . . . . ?
C20 K1 N6 La1 149.1(3) 3_556 . . . ?
C34 C35 N7 N8 -174.7(5) . . . . ?
P3 C35 N7 N8 0.7(9) . . . . ?
K1 C35 N7 N8 82.9(6) . . . . ?
C34 C35 N7 La1 -53(2) . . . . ?
P3 C35 N7 La1 122.3(17) . . . . ?
K1 C35 N7 La1 -155(2) . . . . ?
C34 C35 N7 K1 102.4(4) . . . . ?
P3 C35 N7 K1 -82.2(5) . . . . ?
N9 La1 N7 N8 112.4(5) . . . . ?
N1 La1 N7 N8 -0.8(5) . . . . ?
N4 La1 N7 N8 141.1(5) . . . . ?
N6 La1 N7 N8 -85.3(5) . . . . ?
N5 La1 N7 N8 -115.4(5) . . . . ?
N3 La1 N7 N8 147.0(6) . . . . ?
N10 La1 N7 N8 30.7(5) . . . . ?
N2 La1 N7 N8 -129.8(6) . . . . ?
K2 La1 N7 N8 25.8(7) . . . . ?
K1 La1 N7 N8 -79.8(5) . . . . ?
N9 La1 N7 C35 -14.1(19) . . . . ?
N1 La1 N7 C35 -127.3(19) . . . . ?
N4 La1 N7 C35 14.6(19) . . . . ?
N6 La1 N7 C35 148.3(19) . . . . ?
N5 La1 N7 C35 118.1(19) . . . . ?
N3 La1 N7 C35 21(2) . . . . ?
N10 La1 N7 C35 -95.7(19) . . . . ?
N8 La1 N7 C35 -126(2) . . . . ?
N2 La1 N7 C35 103.7(19) . . . . ?
K2 La1 N7 C35 -100.7(19) . . . . ?
K1 La1 N7 C35 154(2) . . . . ?
N9 La1 N7 K1 -167.9(3) . . . . ?
N1 La1 N7 K1 78.9(3) . . . . ?
N4 La1 N7 K1 -139.1(3) . . . . ?
N6 La1 N7 K1 -5.5(3) . . . . ?
N5 La1 N7 K1 -35.7(3) . . . . ?
N3 La1 N7 K1 -133.2(5) . . . . ?
N10 La1 N7 K1 110.5(3) . . . . ?
N8 La1 N7 K1 79.8(5) . . . . ?
N2 La1 N7 K1 -50.1(7) . . . . ?
K2 La1 N7 K1 105.5(4) . . . . ?
C50 K1 N7 N8 76.8(5) . . . . ?
N6 K1 N7 N8 78.9(5) . . . . ?
C35 K1 N7 N8 -113.8(7) . . . . ?
C16 K1 N7 N8 -63.0(5) 3_556 . . . ?
C13 K1 N7 N8 -177.8(5) 3_556 . . . ?
C17 K1 N7 N8 -37.1(6) 3_556 . . . ?
C18 K1 N7 N8 -18.0(6) 3_556 . . . ?
C15 K1 N7 N8 -77.6(5) 3_556 . . . ?
C51 K1 N7 N8 54.8(5) . . . . ?
C20 K1 N7 N8 -60.4(7) 3_556 . . . ?
C50 K1 N7 C35 -169.4(5) . . . . ?
N6 K1 N7 C35 -167.3(5) . . . . ?
N8 K1 N7 C35 113.8(7) . . . . ?
C16 K1 N7 C35 50.8(5) 3_556 . . . ?
C13 K1 N7 C35 -64.1(5) 3_556 . . . ?
C17 K1 N7 C35 76.6(5) 3_556 . . . ?
C18 K1 N7 C35 95.7(5) 3_556 . . . ?
C15 K1 N7 C35 36.2(6) 3_556 . . . ?
C51 K1 N7 C35 168.5(4) . . . . ?
C20 K1 N7 C35 53.4(7) 3_556 . . . ?
C50 K1 N7 La1 2.9(3) . . . . ?
N6 K1 N7 La1 5.0(2) . . . . ?
N8 K1 N7 La1 -74.0(4) . . . . ?
C35 K1 N7 La1 172.3(6) . . . . ?
C16 K1 N7 La1 -136.9(3) 3_556 . . . ?
C13 K1 N7 La1 108.2(3) 3_556 . . . ?
C17 K1 N7 La1 -111.1(4) 3_556 . . . ?
C18 K1 N7 La1 -92.0(4) 3_556 . . . ?
C15 K1 N7 La1 -151.6(3) 3_556 . . . ?
C51 K1 N7 La1 -19.2(3) . . . . ?
C20 K1 N7 La1 -134.4(4) 3_556 . . . ?
C37 C36 N8 N7 179.2(8) . . . . ?
P3 C36 N8 N7 -2.5(10) . . . . ?
K1 C36 N8 N7 -69.3(6) . . . . ?
C37 C36 N8 La1 72(3) . . . . ?
P3 C36 N8 La1 -110(2) . . . . ?
K1 C36 N8 La1 -177(3) . . . . ?
C37 C36 N8 K1 -111.5(8) . . . . ?
P3 C36 N8 K1 66.9(6) . . . . ?
C35 N7 N8 C36 1.1(11) . . . . ?
La1 N7 N8 C36 -163.5(7) . . . . ?
K1 N7 N8 C36 84.2(7) . . . . ?
C35 N7 N8 La1 164.6(6) . . . . ?
K1 N7 N8 La1 -112.3(2) . . . . ?
C35 N7 N8 K1 -83.1(6) . . . . ?
La1 N7 N8 K1 112.3(2) . . . . ?
N9 La1 N8 C36 51(3) . . . . ?
N1 La1 N8 C36 -68(3) . . . . ?
N4 La1 N8 C36 72(3) . . . . ?
N6 La1 N8 C36 -159(3) . . . . ?
N5 La1 N8 C36 176(3) . . . . ?
N7 La1 N8 C36 113(3) . . . . ?
N3 La1 N8 C36 -17(3) . . . . ?
N10 La1 N8 C36 -38(3) . . . . ?
N2 La1 N8 C36 -115(2) . . . . ?
K2 La1 N8 C36 -54(3) . . . . ?
K1 La1 N8 C36 177(3) . . . . ?
N9 La1 N8 N7 -62.0(5) . . . . ?
N1 La1 N8 N7 179.3(5) . . . . ?
N4 La1 N8 N7 -40.7(5) . . . . ?
N6 La1 N8 N7 87.9(5) . . . . ?
N5 La1 N8 N7 62.6(5) . . . . ?
N3 La1 N8 N7 -130.2(8) . . . . ?
N10 La1 N8 N7 -150.8(5) . . . . ?
N2 La1 N8 N7 131.8(6) . . . . ?
K2 La1 N8 N7 -167.0(4) . . . . ?
K1 La1 N8 N7 63.6(4) . . . . ?
N9 La1 N8 K1 -125.6(3) . . . . ?
N1 La1 N8 K1 115.6(3) . . . . ?
N4 La1 N8 K1 -104.4(3) . . . . ?
N6 La1 N8 K1 24.3(2) . . . . ?
N5 La1 N8 K1 -1.0(3) . . . . ?
N7 La1 N8 K1 -63.6(4) . . . . ?
N3 La1 N8 K1 166.2(7) . . . . ?
N10 La1 N8 K1 145.6(3) . . . . ?
N2 La1 N8 K1 68.2(7) . . . . ?
K2 La1 N8 K1 129.36(19) . . . . ?
N7 K1 N8 C36 -113.1(8) . . . . ?
C50 K1 N8 C36 145.5(6) . . . . ?
N6 K1 N8 C36 158.8(7) . . . . ?
C35 K1 N8 C36 -77.0(6) . . . . ?
C16 K1 N8 C36 9.9(7) 3_556 . . . ?
C13 K1 N8 C36 -110.7(6) 3_556 . . . ?
C17 K1 N8 C36 31.4(7) 3_556 . . . ?
C18 K1 N8 C36 51.4(7) 3_556 . . . ?
C15 K1 N8 C36 6.6(7) 3_556 . . . ?
C51 K1 N8 C36 120.8(6) . . . . ?
C20 K1 N8 C36 31.6(7) 3_556 . . . ?
C50 K1 N8 N7 -101.4(5) . . . . ?
N6 K1 N8 N7 -88.0(5) . . . . ?
C35 K1 N8 N7 36.1(4) . . . . ?
C16 K1 N8 N7 123.0(5) 3_556 . . . ?
C13 K1 N8 N7 2.4(5) 3_556 . . . ?
C17 K1 N8 N7 144.6(5) 3_556 . . . ?
C18 K1 N8 N7 164.5(5) 3_556 . . . ?
C15 K1 N8 N7 119.8(5) 3_556 . . . ?
C51 K1 N8 N7 -126.0(5) . . . . ?
C20 K1 N8 N7 144.8(5) 3_556 . . . ?
N7 K1 N8 La1 65.9(4) . . . . ?
C50 K1 N8 La1 -35.4(3) . . . . ?
N6 K1 N8 La1 -22.1(2) . . . . ?
C35 K1 N8 La1 102.0(4) . . . . ?
C16 K1 N8 La1 -171.1(3) 3_556 . . . ?
C13 K1 N8 La1 68.4(3) 3_556 . . . ?
C17 K1 N8 La1 -149.5(4) 3_556 . . . ?
C18 K1 N8 La1 -129.6(3) 3_556 . . . ?
C15 K1 N8 La1 -174.3(3) 3_556 . . . ?
C51 K1 N8 La1 -60.1(2) . . . . ?
C20 K1 N8 La1 -149.3(3) 3_556 . . . ?
C21 N4 N9 C22 -0.2(10) . . . . ?
La1 N4 N9 C22 -179.7(8) . . . . ?
C21 N4 N9 La1 179.5(7) . . . . ?
C23 C22 N9 N4 -178.5(8) . . . . ?
P2 C22 N9 N4 0.1(10) . . . . ?
C23 C22 N9 La1 3(4) . . . . ?
P2 C22 N9 La1 -178(3) . . . . ?
N1 La1 N9 N4 -138.3(4) . . . . ?
N6 La1 N9 N4 77.6(6) . . . . ?
N5 La1 N9 N4 46.7(5) . . . . ?
N7 La1 N9 N4 108.9(5) . . . . ?
N3 La1 N9 N4 -58.3(4) . . . . ?
N10 La1 N9 N4 -140.5(5) . . . . ?
N8 La1 N9 N4 136.6(5) . . . . ?
N2 La1 N9 N4 -49.3(5) . . . . ?
K2 La1 N9 N4 -96.3(4) . . . . ?
K1 La1 N9 N4 101.0(4) . . . . ?
N1 La1 N9 C22 40(4) . . . . ?
N4 La1 N9 C22 178(100) . . . . ?
N6 La1 N9 C22 -104(4) . . . . ?
N5 La1 N9 C22 -135(4) . . . . ?
N7 La1 N9 C22 -73(4) . . . . ?
N3 La1 N9 C22 120(4) . . . . ?
N10 La1 N9 C22 38(4) . . . . ?
N8 La1 N9 C22 -45(4) . . . . ?
N2 La1 N9 C22 129(4) . . . . ?
K2 La1 N9 C22 82(4) . . . . ?
K1 La1 N9 C22 -80(4) . . . . ?
C65 C64 N10 N1 178.5(9) . . . . ?
P5 C64 N10 N1 2.0(11) . . . . ?
K2 C64 N10 N1 -65.3(6) . . . . ?
C65 C64 N10 La1 42(6) . . . . ?
P5 C64 N10 La1 -135(5) . . . . ?
K2 C64 N10 La1 158(6) . . . . ?
C65 C64 N10 K2 -116.2(9) . . . . ?
P5 C64 N10 K2 67.2(7) . . . . ?
C63 N1 N10 C64 -0.7(12) . . . . ?
La1 N1 N10 C64 -174.8(8) . . . . ?
K2 N1 N10 C64 79.9(8) . . . . ?
C63 N1 N10 La1 174.1(8) . . . . ?
K2 N1 N10 La1 -105.3(2) . . . . ?
C63 N1 N10 K2 -80.5(7) . . . . ?
La1 N1 N10 K2 105.3(2) . . . . ?
N9 La1 N10 C64 -45(6) . . . . ?
N1 La1 N10 C64 139(6) . . . . ?
N4 La1 N10 C64 -65(6) . . . . ?
N6 La1 N10 C64 111(6) . . . . ?
N5 La1 N10 C64 124(6) . . . . ?
N7 La1 N10 C64 25(6) . . . . ?
N3 La1 N10 C64 -134(6) . . . . ?
N8 La1 N10 C64 40(6) . . . . ?
N2 La1 N10 C64 -162(6) . . . . ?
K2 La1 N10 C64 -158(6) . . . . ?
K1 La1 N10 C64 66(6) . . . . ?
N9 La1 N10 N1 176.1(5) . . . . ?
N4 La1 N10 N1 155.9(5) . . . . ?
N6 La1 N10 N1 -27.4(6) . . . . ?
N5 La1 N10 N1 -14.6(7) . . . . ?
N7 La1 N10 N1 -113.5(5) . . . . ?
N3 La1 N10 N1 87.1(5) . . . . ?
N8 La1 N10 N1 -98.6(5) . . . . ?
N2 La1 N10 N1 59.3(5) . . . . ?
K2 La1 N10 N1 63.6(4) . . . . ?
K1 La1 N10 N1 -73.1(5) . . . . ?
N9 La1 N10 K2 112.4(2) . . . . ?
N1 La1 N10 K2 -63.6(4) . . . . ?
N4 La1 N10 K2 92.3(2) . . . . ?
N6 La1 N10 K2 -91.1(3) . . . . ?
N5 La1 N10 K2 -78.3(5) . . . . ?
N7 La1 N10 K2 -177.18(19) . . . . ?
N3 La1 N10 K2 23.4(2) . . . . ?
N8 La1 N10 K2 -162.2(2) . . . . ?
N2 La1 N10 K2 -4.3(2) . . . . ?
K1 La1 N10 K2 -136.77(13) . . . . ?
N3 K2 N10 C64 155.2(6) . . . . ?
N1 K2 N10 C64 -115.0(8) . . . . ?
C63 K2 N10 C64 -78.9(7) . . . . ?
C75' K2 N10 C64 7.1(7) . . . . ?
C76' K2 N10 C64 18.2(8) . . . . ?
N2 K2 N10 C64 -178.9(6) . . . . ?
C75 K2 N10 C64 14.4(7) . . . . ?
C8 K2 N10 C64 141.5(6) . . . . ?
C74 K2 N10 C64 33.5(7) . . . . ?
C76 K2 N10 C64 17.6(9) . . . . ?
C74' K2 N10 C64 22.8(7) . . . . ?
N3 K2 N10 N1 -89.8(4) . . . . ?
C63 K2 N10 N1 36.1(5) . . . . ?
C75' K2 N10 N1 122.1(5) . . . . ?
C76' K2 N10 N1 133.2(6) . . . . ?
N2 K2 N10 N1 -63.9(4) . . . . ?
C75 K2 N10 N1 129.4(5) . . . . ?
C8 K2 N10 N1 -103.5(4) . . . . ?
C74 K2 N10 N1 148.5(6) . . . . ?
C76 K2 N10 N1 132.6(6) . . . . ?
C74' K2 N10 N1 137.8(5) . . . . ?
N3 K2 N10 La1 -22.0(2) . . . . ?
N1 K2 N10 La1 67.8(4) . . . . ?
C63 K2 N10 La1 103.9(4) . . . . ?
C75' K2 N10 La1 -170.1(3) . . . . ?
C76' K2 N10 La1 -159.1(5) . . . . ?
N2 K2 N10 La1 3.9(2) . . . . ?
C75 K2 N10 La1 -162.8(4) . . . . ?
C8 K2 N10 La1 -35.8(2) . . . . ?
C74 K2 N10 La1 -143.7(4) . . . . ?
C76 K2 N10 La1 -159.6(5) . . . . ?
C74' K2 N10 La1 -154.4(4) . . . . ?
N2 C7 P1 C8 0.4(7) . . . . ?
C6 C7 P1 C8 179.3(8) . . . . ?
K2 C7 P1 C8 57.7(3) . . . . ?
N2 C7 P1 K2 -57.3(6) . . . . ?
C6 C7 P1 K2 121.5(8) . . . . ?
N3 C8 P1 C7 0.0(7) . . . . ?
C9 C8 P1 C7 177.1(9) . . . . ?
K2 C8 P1 C7 -67.1(3) . . . . ?
N3 C8 P1 K2 67.1(6) . . . . ?
C9 C8 P1 K2 -115.9(9) . . . . ?
N3 K2 P1 C7 66.0(4) . . . . ?
N1 K2 P1 C7 35.1(4) . . . . ?
C63 K2 P1 C7 15.8(4) . . . . ?
C75' K2 P1 C7 -152.6(5) . . . . ?
C76' K2 P1 C7 -145.3(4) . . . . ?
N2 K2 P1 C7 29.4(4) . . . . ?
C75 K2 P1 C7 -161.7(5) . . . . ?
C8 K2 P1 C7 100.7(5) . . . . ?
C74 K2 P1 C7 168.4(5) . . . . ?
C76 K2 P1 C7 -146.4(5) . . . . ?
C74' K2 P1 C7 174.5(5) . . . . ?
N10 K2 P1 C7 61.3(4) . . . . ?
N3 K2 P1 C8 -34.7(4) . . . . ?
N1 K2 P1 C8 -65.6(4) . . . . ?
C63 K2 P1 C8 -84.9(4) . . . . ?
C75' K2 P1 C8 106.7(5) . . . . ?
C76' K2 P1 C8 113.9(4) . . . . ?
N2 K2 P1 C8 -71.3(4) . . . . ?
C75 K2 P1 C8 97.6(5) . . . . ?
C74 K2 P1 C8 67.7(5) . . . . ?
C76 K2 P1 C8 112.9(5) . . . . ?
C74' K2 P1 C8 73.8(5) . . . . ?
N10 K2 P1 C8 -39.4(4) . . . . ?
N4 C21 P2 C22 -0.1(7) . . . . ?
C20 C21 P2 C22 176.5(9) . . . . ?
N9 C22 P2 C21 0.0(8) . . . . ?
C23 C22 P2 C21 178.5(9) . . . . ?
N7 C35 P3 C36 -1.7(6) . . . . ?
C34 C35 P3 C36 173.1(5) . . . . ?
K1 C35 P3 C36 -69.6(3) . . . . ?
N7 C35 P3 K1 67.9(5) . . . . ?
C34 C35 P3 K1 -117.3(5) . . . . ?
N8 C36 P3 C35 2.4(7) . . . . ?
C37 C36 P3 C35 -179.3(9) . . . . ?
K1 C36 P3 C35 60.1(3) . . . . ?
N8 C36 P3 K1 -57.7(7) . . . . ?
C37 C36 P3 K1 120.6(9) . . . . ?
N7 K1 P3 C35 -33.8(3) . . . . ?
C50 K1 P3 C35 -68.4(4) . . . . ?
N6 K1 P3 C35 -56.7(3) . . . . ?
N8 K1 P3 C35 -69.8(4) . . . . ?
C16 K1 P3 C35 159.4(4) 3_556 . . . ?
C13 K1 P3 C35 49.8(3) 3_556 . . . ?
C17 K1 P3 C35 -174.2(4) 3_556 . . . ?
C18 K1 P3 C35 -167.3(4) 3_556 . . . ?
C15 K1 P3 C35 145.1(4) 3_556 . . . ?
C51 K1 P3 C35 -98.8(3) . . . . ?
C20 K1 P3 C35 154.0(3) 3_556 . . . ?
N7 K1 P3 C36 63.6(4) . . . . ?
C50 K1 P3 C36 29.1(4) . . . . ?
N6 K1 P3 C36 40.8(4) . . . . ?
N8 K1 P3 C36 27.7(4) . . . . ?
C35 K1 P3 C36 97.5(5) . . . . ?
C16 K1 P3 C36 -103.1(4) 3_556 . . . ?
C13 K1 P3 C36 147.3(4) 3_556 . . . ?
C17 K1 P3 C36 -76.8(4) 3_556 . . . ?
C18 K1 P3 C36 -69.8(4) 3_556 . . . ?
C15 K1 P3 C36 -117.4(4) 3_556 . . . ?
C51 K1 P3 C36 -1.3(4) . . . . ?
C20 K1 P3 C36 -108.6(4) 3_556 . . . ?
N6 C50 P4 C49 -0.4(7) . . . . ?
C51 C50 P4 C49 -178.5(8) . . . . ?
K1 C50 P4 C49 -80.6(4) . . . . ?
N6 C50 P4 K1 80.3(7) . . . . ?
C51 C50 P4 K1 -97.8(8) . . . . ?
N5 C49 P4 C50 -0.2(7) . . . . ?
C48 C49 P4 C50 -176.7(9) . . . . ?
N5 C49 P4 K1 -55.6(7) . . . . ?
C48 C49 P4 K1 127.8(9) . . . . ?
N7 K1 P4 C50 -65.3(4) . . . . ?
N6 K1 P4 C50 -34.8(4) . . . . ?
N8 K1 P4 C50 -40.2(4) . . . . ?
C35 K1 P4 C50 -82.0(4) . . . . ?
C16 K1 P4 C50 89.8(6) 3_556 . . . ?
C13 K1 P4 C50 -156.4(5) 3_556 . . . ?
C17 K1 P4 C50 57.8(5) 3_556 . . . ?
C18 K1 P4 C50 63.3(5) 3_556 . . . ?
C15 K1 P4 C50 114.0(5) 3_556 . . . ?
C51 K1 P4 C50 27.8(4) . . . . ?
C20 K1 P4 C50 106.0(4) 3_556 . . . ?
N7 K1 P4 C49 26.8(4) . . . . ?
C50 K1 P4 C49 92.1(5) . . . . ?
N6 K1 P4 C49 57.3(4) . . . . ?
N8 K1 P4 C49 51.9(4) . . . . ?
C35 K1 P4 C49 10.1(4) . . . . ?
C16 K1 P4 C49 -178.2(6) 3_556 . . . ?
C13 K1 P4 C49 -64.3(4) 3_556 . . . ?
C17 K1 P4 C49 149.9(5) 3_556 . . . ?
C18 K1 P4 C49 155.4(4) 3_556 . . . ?
C15 K1 P4 C49 -153.9(4) 3_556 . . . ?
C51 K1 P4 C49 119.9(4) . . . . ?
C20 K1 P4 C49 -161.9(4) 3_556 . . . ?
N1 C63 P5 C64 1.6(8) . . . . ?
C62 C63 P5 C64 -179.1(10) . . . . ?
K2 C63 P5 C64 -69.8(4) . . . . ?
N1 C63 P5 K2 71.5(7) . . . . ?
C62 C63 P5 K2 -109.2(9) . . . . ?
N10 C64 P5 C63 -2.0(8) . . . . ?
C65 C64 P5 C63 -178.2(10) . . . . ?
K2 C64 P5 C63 57.8(4) . . . . ?
N10 C64 P5 K2 -59.8(7) . . . . ?
C65 C64 P5 K2 124.0(10) . . . . ?
N3 K2 P5 C63 -58.8(4) . . . . ?
N1 K2 P5 C63 -34.5(4) . . . . ?
C75' K2 P5 C63 150.3(5) . . . . ?
C76' K2 P5 C63 145.1(5) . . . . ?
N2 K2 P5 C63 -31.9(4) . . . . ?
C75 K2 P5 C63 157.9(5) . . . . ?
C8 K2 P5 C63 -73.3(5) . . . . ?
C74 K2 P5 C63 -176.5(5) . . . . ?
C76 K2 P5 C63 146.1(5) . . . . ?
C74' K2 P5 C63 175.3(5) . . . . ?
N10 K2 P5 C63 -70.2(4) . . . . ?
N3 K2 P5 C64 39.7(4) . . . . ?
N1 K2 P5 C64 64.0(4) . . . . ?
C63 K2 P5 C64 98.5(5) . . . . ?
C75' K2 P5 C64 -111.2(5) . . . . ?
C76' K2 P5 C64 -116.4(5) . . . . ?
N2 K2 P5 C64 66.6(4) . . . . ?
C75 K2 P5 C64 -103.7(5) . . . . ?
C8 K2 P5 C64 25.2(5) . . . . ?
C74 K2 P5 C64 -78.0(5) . . . . ?
C76 K2 P5 C64 -115.4(5) . . . . ?
C74' K2 P5 C64 -86.2(5) . . . . ?
N10 K2 P5 C64 28.3(4) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.037 0.250 0.500 940 165 ' '
2 -0.048 0.750 0.000 940 164 ' '

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.627
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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_150429-1c
_database_code_depnum_ccdc_archive 'CCDC 1420404'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H66 K2 N10 P5 Sm'
_chemical_formula_weight         1598.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   17.4551(2)
_cell_length_b                   21.7027(3)
_cell_length_c                   22.1513(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8391.42(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    46725
_cell_measurement_theta_min      2.9880
_cell_measurement_theta_max      27.7100

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3260
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_min  0.42094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0251
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         183820
_diffrn_standards_interval_count 1.0000
_diffrn_standards_interval_time  27.1300
_diffrn_standards_decay_%        none
_diffrn_reflns_number            162085
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         25.68
_reflns_number_total             15909
_reflns_number_gt                13539
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0750P)²+8.1624P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.025(11)
_refine_ls_number_reflns         15909
_refine_ls_number_parameters     893
_refine_ls_number_restraints     236
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1372
_refine_ls_wR_factor_gt          0.1253
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.005
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7524(5) 0.3393(3) 0.5533(3) 0.0651(19) Uani 1 1 d . . .
H1 H 0.7001 0.3335 0.5478 0.078 Uiso 1 1 calc R . .
C2 C 0.7865(6) 0.3158(4) 0.6038(4) 0.082(3) Uani 1 1 d . . .
H2 H 0.7577 0.2944 0.6322 0.098 Uiso 1 1 calc R . .
C3 C 0.8643(6) 0.3240(5) 0.6121(4) 0.089(3) Uani 1 1 d . . .
H3 H 0.8876 0.3082 0.6466 0.106 Uiso 1 1 calc R . .
C4 C 0.9073(5) 0.3549(4) 0.5707(4) 0.081(2) Uani 1 1 d . . .
H4 H 0.9596 0.3603 0.5768 0.097 Uiso 1 1 calc R . .
C5 C 0.8715(4) 0.3787(3) 0.5186(3) 0.0631(19) Uani 1 1 d . . .
H5 H 0.9007 0.3993 0.4898 0.076 Uiso 1 1 calc R . .
C6 C 0.7938(4) 0.3718(3) 0.5096(3) 0.0515(15) Uani 1 1 d . . .
C7 C 0.7567(4) 0.3977(3) 0.4561(3) 0.0516(15) Uani 1 1 d . . .
C8 C 0.6835(4) 0.4432(4) 0.3755(3) 0.0598(17) Uani 1 1 d . . .
C9 C 0.6291(3) 0.4696(4) 0.3314(3) 0.100(2) Uani 1 1 d GU . .
C10 C 0.5555(3) 0.4454(3) 0.3277(3) 0.119(2) Uani 1 1 d GU . .
H10 H 0.5410 0.4131 0.3529 0.143 Uiso 1 1 calc R . .
C11 C 0.5035(3) 0.4695(4) 0.2865(4) 0.131(2) Uani 1 1 d GU . .
H11 H 0.4543 0.4534 0.2840 0.157 Uiso 1 1 calc R . .
C12 C 0.5251(4) 0.5178(4) 0.2489(3) 0.127(2) Uani 1 1 d GU . .
H12 H 0.4903 0.5339 0.2213 0.152 Uiso 1 1 calc R . .
C13 C 0.5987(4) 0.5419(3) 0.2526(3) 0.117(2) Uani 1 1 d GU . .
H13 H 0.6132 0.5742 0.2274 0.140 Uiso 1 1 calc R . .
C14 C 0.6507(3) 0.5178(3) 0.2938(3) 0.104(2) Uani 1 1 d GU . .
H14 H 0.6999 0.5340 0.2963 0.125 Uiso 1 1 calc R . .
C15 C 0.7009(5) 0.4968(4) 0.1189(4) 0.078(2) Uani 1 1 d . . .
H15 H 0.7002 0.5413 0.1261 0.093 Uiso 1 1 calc R . .
C16 C 0.6298(5) 0.4761(4) 0.1031(4) 0.084(3) Uani 1 1 d . . .
H16 H 0.5927 0.5099 0.1053 0.101 Uiso 1 1 calc R . .
C17 C 0.5999(6) 0.4238(5) 0.1304(5) 0.103(3) Uani 1 1 d . . .
H17 H 0.5519 0.4092 0.1193 0.123 Uiso 1 1 calc R . .
C18 C 0.6418(5) 0.3938(4) 0.1740(5) 0.094(3) Uani 1 1 d . . .
H18 H 0.6213 0.3595 0.1933 0.113 Uiso 1 1 calc R . .
C19 C 0.7127(4) 0.4141(4) 0.1888(3) 0.0698(19) Uani 1 1 d . . .
H19 H 0.7412 0.3925 0.2172 0.084 Uiso 1 1 calc R . .
C20 C 0.7439(4) 0.4669(3) 0.1624(3) 0.0604(18) Uani 1 1 d . . .
C21 C 0.8221(4) 0.4863(3) 0.1782(3) 0.0533(14) Uani 1 1 d . . .
C22 C 0.9501(4) 0.5239(3) 0.1931(3) 0.0532(16) Uani 1 1 d . . .
C23 C 1.0259(2) 0.5531(2) 0.1967(2) 0.0602(18) Uani 1 1 d G . .
C24 C 1.0616(3) 0.5725(3) 0.14390(18) 0.085(3) Uani 1 1 d G . .
H24 H 1.0377 0.5666 0.1068 0.102 Uiso 1 1 calc R . .
C25 C 1.1330(3) 0.6008(3) 0.1465(3) 0.104(3) Uani 1 1 d G . .
H25 H 1.1568 0.6138 0.1112 0.125 Uiso 1 1 calc R . .
C26 C 1.1687(3) 0.6097(3) 0.2020(3) 0.103(4) Uani 1 1 d G . .
H26 H 1.2164 0.6286 0.2037 0.124 Uiso 1 1 calc R . .
C27 C 1.1330(3) 0.5902(3) 0.2547(2) 0.090(3) Uani 1 1 d G . .
H27 H 1.1569 0.5962 0.2918 0.107 Uiso 1 1 calc R . .
C28 C 1.0616(3) 0.5620(3) 0.25209(18) 0.070(2) Uani 1 1 d G . .
H28 H 1.0378 0.5490 0.2874 0.084 Uiso 1 1 calc R . .
C29 C 0.9971(6) 0.3691(4) 0.1518(4) 0.0863(18) Uani 1 1 d U . .
H29 H 0.9940 0.3931 0.1865 0.104 Uiso 1 1 calc R . .
C30 C 1.0520(7) 0.3831(5) 0.1080(4) 0.100(2) Uani 1 1 d U . .
H30 H 1.0861 0.4155 0.1136 0.120 Uiso 1 1 calc R . .
C31 C 1.0546(7) 0.3481(5) 0.0565(5) 0.102(2) Uani 1 1 d U . .
H31 H 1.0902 0.3576 0.0267 0.122 Uiso 1 1 calc R . .
C32 C 1.0062(6) 0.2998(5) 0.0482(4) 0.098(2) Uani 1 1 d U . .
H32 H 1.0093 0.2767 0.0129 0.117 Uiso 1 1 calc R . .
C33 C 0.9526(6) 0.2846(5) 0.0914(4) 0.0857(18) Uani 1 1 d U . .
H33 H 0.9201 0.2512 0.0855 0.103 Uiso 1 1 calc R . .
C34 C 0.9474(5) 0.3199(4) 0.1444(3) 0.0738(17) Uani 1 1 d U . .
C35 C 0.8896(5) 0.3047(3) 0.1900(3) 0.0590(17) Uani 1 1 d . . .
C36 C 0.7858(4) 0.2767(3) 0.2541(3) 0.0593(18) Uani 1 1 d . . .
C37 C 0.7140(3) 0.2568(3) 0.2885(3) 0.093(2) Uani 1 1 d GU . .
C38 C 0.6955(4) 0.2814(3) 0.3445(3) 0.106(2) Uani 1 1 d GU . .
H38 H 0.7275 0.3104 0.3624 0.127 Uiso 1 1 calc R . .
C39 C 0.6290(4) 0.2627(3) 0.3739(3) 0.118(2) Uani 1 1 d GU . .
H39 H 0.6166 0.2791 0.4114 0.141 Uiso 1 1 calc R . .
C40 C 0.5811(3) 0.2194(4) 0.3471(4) 0.122(2) Uani 1 1 d GU . .
H40 H 0.5367 0.2069 0.3668 0.146 Uiso 1 1 calc R . .
C41 C 0.5997(4) 0.1948(3) 0.2911(4) 0.123(2) Uani 1 1 d GU . .
H41 H 0.5676 0.1659 0.2732 0.147 Uiso 1 1 calc R . .
C42 C 0.6661(4) 0.2135(3) 0.2617(3) 0.111(2) Uani 1 1 d GU . .
H42 H 0.6785 0.1971 0.2242 0.134 Uiso 1 1 calc R . .
C43 C 0.8722(3) 0.2496(2) 0.4349(3) 0.084(3) Uani 1 1 d G . .
H43 H 0.8497 0.2776 0.4086 0.100 Uiso 1 1 calc R . .
C44 C 0.8264(4) 0.2118(3) 0.4706(4) 0.106(3) Uani 1 1 d G . .
H44 H 0.7734 0.2146 0.4681 0.127 Uiso 1 1 calc R . .
C45 C 0.8600(6) 0.1699(3) 0.5100(3) 0.138(6) Uani 1 1 d G . .
H45 H 0.8294 0.1447 0.5338 0.166 Uiso 1 1 calc R . .
C46 C 0.9393(6) 0.1657(3) 0.5137(3) 0.144(6) Uani 1 1 d G . .
H46 H 0.9618 0.1377 0.5400 0.173 Uiso 1 1 calc R . .
C47 C 0.9851(4) 0.2034(3) 0.4780(3) 0.115(4) Uani 1 1 d G . .
H47 H 1.0382 0.2006 0.4805 0.138 Uiso 1 1 calc R . .
C48 C 0.9515(3) 0.2454(2) 0.4386(2) 0.075(2) Uani 1 1 d G . .
C49 C 1.0008(5) 0.2855(3) 0.4024(3) 0.0623(18) Uani 1 1 d . . .
C50 C 1.0935(4) 0.3471(4) 0.3468(3) 0.0626(19) Uani 1 1 d . . .
C51 C 1.1571(5) 0.3797(5) 0.3189(5) 0.095(2) Uani 1 1 d U . .
C52 C 1.1469(5) 0.4131(6) 0.2663(5) 0.102(2) Uani 1 1 d U . .
H52 H 1.0989 0.4143 0.2482 0.122 Uiso 1 1 calc R . .
C53 C 1.2080(6) 0.4453(6) 0.2401(6) 0.116(2) Uani 1 1 d U . .
H53 H 1.2008 0.4663 0.2039 0.139 Uiso 1 1 calc R . .
C54 C 1.2760(7) 0.4460(7) 0.2667(6) 0.129(2) Uani 1 1 d U . .
H54 H 1.3143 0.4720 0.2523 0.154 Uiso 1 1 calc R . .
C55 C 1.2901(7) 0.4088(7) 0.3148(6) 0.134(2) Uani 1 1 d U . .
H55 H 1.3394 0.4068 0.3306 0.160 Uiso 1 1 calc R . .
C56 C 1.2289(6) 0.3719(7) 0.3424(5) 0.120(2) Uani 1 1 d U . .
H56 H 1.2385 0.3447 0.3740 0.143 Uiso 1 1 calc R . .
C57 C 1.0674(4) 0.4284(4) 0.4858(3) 0.0663(19) Uani 1 1 d . . .
H57 H 1.0514 0.4060 0.4523 0.080 Uiso 1 1 calc R . .
C58 C 1.1140(5) 0.3998(4) 0.5294(4) 0.089(3) Uani 1 1 d . . .
H58 H 1.1302 0.3593 0.5239 0.107 Uiso 1 1 calc R . .
C59 C 1.1353(5) 0.4316(5) 0.5797(4) 0.093(3) Uani 1 1 d . . .
H59 H 1.1642 0.4125 0.6096 0.111 Uiso 1 1 calc R . .
C60 C 1.1139(6) 0.4914(5) 0.5858(4) 0.093(3) Uani 1 1 d . . .
H60 H 1.1298 0.5134 0.6195 0.112 Uiso 1 1 calc R . .
C61 C 1.0691(5) 0.5204(4) 0.5430(3) 0.073(2) Uani 1 1 d . . .
H61 H 1.0549 0.5613 0.5486 0.087 Uiso 1 1 calc R . .
C62 C 1.0450(4) 0.4891(3) 0.4919(3) 0.0540(16) Uani 1 1 d . . .
C63 C 0.9968(3) 0.5206(3) 0.4459(3) 0.0473(14) Uani 1 1 d . . .
C64 C 0.9282(3) 0.5831(3) 0.3751(3) 0.0459(12) Uani 1 1 d . . .
C65 C 0.8916(4) 0.6280(3) 0.3342(3) 0.0503(13) Uani 1 1 d . . .
C66 C 0.8375(5) 0.6099(3) 0.2922(3) 0.0643(19) Uani 1 1 d . . .
H66 H 0.8239 0.5685 0.2896 0.077 Uiso 1 1 calc R . .
C67 C 0.8031(6) 0.6527(4) 0.2536(4) 0.085(3) Uani 1 1 d . . .
H67 H 0.7687 0.6394 0.2243 0.102 Uiso 1 1 calc R . .
C68 C 0.8202(6) 0.7150(4) 0.2591(4) 0.085(3) Uani 1 1 d . . .
H68 H 0.7955 0.7440 0.2351 0.102 Uiso 1 1 calc R . .
C69 C 0.8743(6) 0.7334(4) 0.3008(5) 0.094(3) Uani 1 1 d . . .
H69 H 0.8670 0.7747 0.3178 0.113 Uiso 1 1 calc R . .
C70 C 0.9088(5) 0.6910(3) 0.3385(3) 0.074(2) Uani 1 1 d . . .
H70 H 0.9264 0.7061 0.3778 0.089 Uiso 1 1 calc R . .
C71 C 0.7117(5) 0.6387(4) 0.5359(3) 0.108(4) Uani 1 1 d G . .
H71 H 0.7177 0.6425 0.5798 0.130 Uiso 1 1 calc R . .
C72 C 0.6537(5) 0.6019(3) 0.5125(6) 0.131(5) Uani 1 1 d G . .
H72 H 0.6189 0.5802 0.5400 0.158 Uiso 1 1 calc R . .
C73 C 0.6384(5) 0.6026(5) 0.4509(6) 0.174(8) Uani 1 1 d G . .
H73 H 0.5944 0.5797 0.4350 0.209 Uiso 1 1 calc R . .
C74 C 0.6810(8) 0.6401(6) 0.4128(3) 0.205(12) Uani 1 1 d G . .
H74 H 0.6691 0.6416 0.3696 0.246 Uiso 1 1 calc R . .
C75 C 0.7390(7) 0.6770(4) 0.4362(4) 0.148(7) Uani 1 1 d G . .
H75 H 0.7683 0.7041 0.4094 0.178 Uiso 1 1 calc R . .
C76 C 0.7543(5) 0.6763(3) 0.4978(5) 0.127(5) Uani 1 1 d G . .
C77 C 0.8189(10) 0.7142(7) 0.5231(12) 0.233(11) Uani 1 1 d . . .
H77A H 0.8654 0.7045 0.5021 0.350 Uiso 1 1 calc R . .
H77B H 0.8250 0.7051 0.5653 0.350 Uiso 1 1 calc R . .
H77C H 0.8075 0.7572 0.5182 0.350 Uiso 1 1 calc R . .
C78 C 0.1819(12) 0.4084(7) 0.8973(7) 0.175(7) Uani 0.50 1 d PGDU . .
H78 H 0.1951 0.3777 0.8699 0.210 Uiso 0.50 1 calc PR . .
C79 C 0.2386(11) 0.4382(9) 0.9303(9) 0.175(7) Uani 0.50 1 d PGDU . .
H79 H 0.2898 0.4274 0.9249 0.210 Uiso 0.50 1 calc PR . .
C80 C 0.2190(14) 0.4841(8) 0.9712(7) 0.175(7) Uani 0.50 1 d PGDU . .
H80 H 0.2569 0.5040 0.9933 0.209 Uiso 0.50 1 calc PR . .
C81 C 0.1426(15) 0.5002(7) 0.9792(7) 0.176(7) Uani 0.50 1 d PGDU . .
H81 H 0.1294 0.5309 1.0066 0.211 Uiso 0.50 1 calc PR . .
C82 C 0.0858(12) 0.4704(8) 0.9462(8) 0.177(6) Uani 0.50 1 d PGDU . .
H82 H 0.0347 0.4812 0.9515 0.212 Uiso 0.50 1 calc PR . .
C83 C 0.1055(11) 0.4245(7) 0.9053(6) 0.175(6) Uani 0.50 1 d PGDU . .
C84 C 0.0445(14) 0.3927(11) 0.8702(9) 0.177(6) Uani 0.50 1 d PDU . .
H84A H -0.0044 0.4001 0.8887 0.265 Uiso 0.50 1 calc PR . .
H84B H 0.0545 0.3492 0.8695 0.265 Uiso 0.50 1 calc PR . .
H84C H 0.0439 0.4082 0.8296 0.265 Uiso 0.50 1 calc PR . .
C85 C 0.3360(11) 0.3178(7) 0.1775(9) 0.178(7) Uani 0.50 1 d PGDU . .
H85 H 0.2928 0.3299 0.1989 0.214 Uiso 0.50 1 calc PR . .
C86 C 0.3994(13) 0.2947(8) 0.2080(9) 0.182(7) Uani 0.50 1 d PGU . .
H86 H 0.3986 0.2914 0.2498 0.219 Uiso 0.50 1 calc PR . .
C87 C 0.4640(11) 0.2766(7) 0.1759(12) 0.181(7) Uani 0.50 1 d PGU . .
H87 H 0.5065 0.2611 0.1964 0.217 Uiso 0.50 1 calc PR . .
C88 C 0.4653(10) 0.2815(7) 0.1134(12) 0.178(7) Uani 0.50 1 d PGU . .
H88 H 0.5086 0.2694 0.0919 0.213 Uiso 0.50 1 calc PR . .
C89 C 0.4019(12) 0.3046(7) 0.0829(9) 0.175(7) Uani 0.50 1 d PGDU . .
H89 H 0.4028 0.3079 0.0410 0.210 Uiso 0.50 1 calc PR . .
C90 C 0.3373(10) 0.3227(7) 0.1149(9) 0.177(7) Uani 0.50 1 d PGDU . .
C91 C 0.2711(13) 0.3505(10) 0.0828(13) 0.182(7) Uani 0.50 1 d PDU . .
H91A H 0.2873 0.3649 0.0439 0.272 Uiso 0.50 1 calc PR . .
H91B H 0.2516 0.3845 0.1059 0.272 Uiso 0.50 1 calc PR . .
H91C H 0.2317 0.3201 0.0779 0.272 Uiso 0.50 1 calc PR . .
K1 K 0.80177(12) 0.53487(9) 0.46522(10) 0.0823(6) Uani 1 1 d . . .
K2 K 0.96863(13) 0.21485(10) 0.28533(10) 0.0899(6) Uani 1 1 d . . .
N1 N 0.7576(3) 0.4365(2) 0.3617(2) 0.0509(12) Uani 1 1 d . . .
N2 N 0.7978(2) 0.4110(2) 0.4071(2) 0.0450(11) Uani 1 1 d . . .
N3 N 0.9542(3) 0.4876(2) 0.4077(2) 0.0463(12) Uani 1 1 d . . .
N4 N 0.9146(3) 0.5225(2) 0.3678(2) 0.0443(11) Uani 1 1 d . . .
N5 N 0.9695(3) 0.3327(2) 0.3712(2) 0.0488(12) Uani 1 1 d . . .
N6 N 1.0213(3) 0.3659(3) 0.3392(2) 0.0557(14) Uani 1 1 d . . .
N7 N 0.8308(3) 0.3191(2) 0.2796(2) 0.0533(13) Uani 1 1 d . . .
N8 N 0.8914(3) 0.3341(2) 0.2439(2) 0.0493(11) Uani 1 1 d . . .
N9 N 0.9276(3) 0.4860(2) 0.2369(2) 0.0448(12) Uani 1 1 d . . .
N10 N 0.8547(3) 0.4660(2) 0.2284(2) 0.0482(12) Uani 1 1 d . . .
P1 P 0.65943(10) 0.41724(12) 0.44827(9) 0.0685(5) Uani 1 1 d . . .
P2 P 0.88193(14) 0.53658(9) 0.13642(8) 0.0679(5) Uani 1 1 d . . .
P3 P 0.81305(14) 0.25342(9) 0.18252(10) 0.0762(6) Uani 1 1 d . . .
P4 P 1.10102(15) 0.28156(11) 0.39439(11) 0.0832(7) Uani 1 1 d . . .
P5 P 0.99129(11) 0.60037(8) 0.43408(9) 0.0587(5) Uani 1 1 d . . .
Sm1 Sm 0.892963(16) 0.416817(12) 0.323860(12) 0.03718(8) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.367(12) . ?
C1 C6 1.398(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.412(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.464(9) . ?
C7 N2 1.333(7) . ?
C7 P1 1.758(7) . ?
C7 K1 3.086(7) . ?
C8 N1 1.337(8) . ?
C8 C9 1.476(8) . ?
C8 P1 1.759(7) . ?
C8 K1 3.489(8) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.365(12) . ?
C15 C20 1.383(10) . ?
C15 K1 3.473(9) 2_664 ?
C15 H15 0.9800 . ?
C16 C17 1.387(13) . ?
C16 K1 3.288(10) 2_664 ?
C16 H16 0.9800 . ?
C17 C18 1.374(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.355(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.471(10) . ?
C21 N10 1.323(8) . ?
C21 P2 1.772(7) . ?
C22 N9 1.330(8) . ?
C22 C23 1.470(8) . ?
C22 P2 1.751(7) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C23 K2 3.534(5) 3_755 ?
C24 C25 1.3900 . ?
C24 K2 3.503(6) 3_755 ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 K2 3.398(7) 3_755 ?
C25 H25 0.9300 . ?
C26 C27 1.3900 . ?
C26 K2 3.322(7) 3_755 ?
C26 H26 0.9300 . ?
C27 C28 1.3900 . ?
C27 K2 3.354(7) 3_755 ?
C27 H27 0.9300 . ?
C28 K2 3.461(6) 3_755 ?
C28 H28 0.9300 . ?
C29 C34 1.385(13) . ?
C29 C30 1.397(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.370(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.359(15) . ?
C31 H31 0.9300 . ?
C32 C33 1.378(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.405(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.464(11) . ?
C35 N8 1.355(7) . ?
C35 P3 1.748(8) . ?
C35 K2 3.189(6) . ?
C36 N7 1.335(8) . ?
C36 C37 1.529(9) . ?
C36 P3 1.730(8) . ?
C36 K2 3.531(8) . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 C41 1.3900 . ?
C40 H40 0.9300 . ?
C41 C42 1.3900 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 C48 1.3900 . ?
C47 H47 0.9300 . ?
C48 C49 1.463(9) . ?
C48 K2 3.473(6) . ?
C49 N5 1.353(8) . ?
C49 P4 1.760(8) . ?
C49 K2 3.065(7) . ?
C50 N6 1.335(8) . ?
C50 C51 1.454(12) . ?
C50 P4 1.776(8) . ?
C51 C56 1.368(14) . ?
C51 C52 1.384(15) . ?
C52 C53 1.401(15) . ?
C52 H52 0.9300 . ?
C53 C54 1.325(16) . ?
C53 H53 0.9300 . ?
C54 C55 1.360(17) . ?
C54 H54 0.9300 . ?
C55 C56 1.469(16) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C62 1.379(10) . ?
C57 C58 1.408(11) . ?
C57 H57 0.9300 . ?
C58 C59 1.363(13) . ?
C58 H58 0.9300 . ?
C59 C60 1.358(14) . ?
C59 H59 0.9300 . ?
C60 C61 1.379(12) . ?
C60 H60 0.9300 . ?
C61 C62 1.386(10) . ?
C61 H61 0.9300 . ?
C62 C63 1.489(9) . ?
C63 N3 1.335(8) . ?
C63 P5 1.754(7) . ?
C63 K1 3.446(6) . ?
C64 N4 1.345(8) . ?
C64 C65 1.476(9) . ?
C64 P5 1.750(6) . ?
C64 K1 3.155(6) . ?
C65 C66 1.382(9) . ?
C65 C70 1.404(9) . ?
C66 C67 1.398(11) . ?
C66 H66 0.9300 . ?
C67 C68 1.392(12) . ?
C67 H67 0.9300 . ?
C68 C69 1.379(13) . ?
C68 H68 0.9300 . ?
C69 C70 1.381(11) . ?
C69 K2 3.364(10) 3_755 ?
C69 H69 0.9800 . ?
C70 K2 3.517(9) 3_755 ?
C70 H70 0.9800 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C71 K1 3.163(7) . ?
C71 H71 0.9800 . ?
C72 C73 1.3900 . ?
C72 K1 3.144(7) . ?
C72 H72 0.9800 . ?
C73 C74 1.3900 . ?
C73 K1 3.223(8) . ?
C73 H73 0.9800 . ?
C74 C75 1.3900 . ?
C74 K1 3.318(8) . ?
C74 H74 0.9800 . ?
C75 C76 1.3900 . ?
C75 K1 3.336(8) . ?
C75 H75 0.9800 . ?
C76 C77 1.504(17) . ?
C76 K1 3.260(7) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C79 1.3900 . ?
C78 C83 1.3900 . ?
C78 H78 0.9300 . ?
C79 C80 1.3900 . ?
C79 H79 0.9300 . ?
C80 C81 1.3900 . ?
C80 H80 0.9300 . ?
C81 C82 1.3900 . ?
C81 H81 0.9300 . ?
C82 C83 1.3900 . ?
C82 H82 0.9300 . ?
C83 C84 1.489(10) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C86 1.3900 . ?
C85 C90 1.3900 . ?
C85 H85 0.9300 . ?
C86 C87 1.3900 . ?
C86 H86 0.9300 . ?
C87 C88 1.3900 . ?
C87 H87 0.9300 . ?
C88 C89 1.3900 . ?
C88 H88 0.9300 . ?
C89 C90 1.3900 . ?
C89 H89 0.9300 . ?
C90 C91 1.484(10) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
K1 N4 2.935(5) . ?
K1 N2 2.982(5) . ?
K1 N3 3.123(5) . ?
K1 N1 3.227(5) . ?
K1 C16 3.288(10) 2_665 ?
K2 N8 3.058(5) . ?
K2 N5 3.187(6) . ?
K2 N7 3.304(6) . ?
K2 C26 3.32(4) 3_745 ?
K2 C27 3.35(3) 3_745 ?
K2 C69 3.364(10) 3_745 ?
K2 C25 3.40(4) 3_745 ?
K2 C28 3.461(17) 3_745 ?
K2 C24 3.50(3) 3_745 ?
N1 N2 1.347(7) . ?
N1 Sm1 2.544(5) . ?
N2 Sm1 2.484(4) . ?
N3 N4 1.354(7) . ?
N3 Sm1 2.636(5) . ?
N4 Sm1 2.521(5) . ?
N5 N6 1.356(8) . ?
N5 Sm1 2.493(5) . ?
N6 Sm1 2.522(5) . ?
N7 N8 1.359(8) . ?
N7 Sm1 2.576(5) . ?
N8 Sm1 2.522(5) . ?
N9 N10 1.359(7) . ?
N9 Sm1 2.517(5) . ?
N10 Sm1 2.462(5) . ?

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
C2 C1 C6 122.0(8) . . ?
C2 C1 H1 119.0 . . ?
C6 C1 H1 119.0 . . ?
C1 C2 C3 119.3(8) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 121.0(8) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.1(8) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 121.0(7) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 117.6(7) . . ?
C5 C6 C7 120.7(6) . . ?
C1 C6 C7 121.7(6) . . ?
N2 C7 C6 120.3(5) . . ?
N2 C7 P1 112.8(5) . . ?
C6 C7 P1 126.9(4) . . ?
N2 C7 K1 73.0(3) . . ?
C6 C7 K1 101.8(4) . . ?
P1 C7 K1 91.1(3) . . ?
N1 C8 C9 120.9(6) . . ?
N1 C8 P1 113.9(5) . . ?
C9 C8 P1 125.2(5) . . ?
N1 C8 K1 67.7(4) . . ?
C9 C8 K1 122.4(5) . . ?
P1 C8 K1 78.5(2) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C8 119.1(5) . . ?
C14 C9 C8 120.9(5) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C16 C15 C20 121.2(8) . . ?
C16 C15 K1 70.8(5) . 2_664 ?
C20 C15 K1 126.7(6) . 2_664 ?
C16 C15 H15 110.8 . . ?
C20 C15 H15 110.8 . . ?
K1 C15 H15 110.8 2_664 . ?
C15 C16 C17 119.9(8) . . ?
C15 C16 K1 86.1(6) . 2_664 ?
C17 C16 K1 118.9(7) . 2_664 ?
C15 C16 H16 110.0 . . ?
C17 C16 H16 110.0 . . ?
K1 C16 H16 110.0 2_664 . ?
C18 C17 C16 119.6(9) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 120.1(9) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 121.5(7) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C19 117.7(7) . . ?
C15 C20 C21 122.3(7) . . ?
C19 C20 C21 119.8(6) . . ?
N10 C21 C20 120.2(6) . . ?
N10 C21 P2 113.0(5) . . ?
C20 C21 P2 126.8(5) . . ?
N9 C22 C23 119.5(6) . . ?
N9 C22 P2 114.8(5) . . ?
C23 C22 P2 125.6(4) . . ?
C24 C23 C28 120.0 . . ?
C24 C23 C22 119.3(4) . . ?
C28 C23 C22 120.7(4) . . ?
C24 C23 K2 77.4(2) . 3_755 ?
C28 C23 K2 75.6(2) . 3_755 ?
C22 C23 K2 117.3(4) . 3_755 ?
C23 C24 C25 120.0 . . ?
C23 C24 K2 79.8(2) . 3_755 ?
C25 C24 K2 74.2(2) . 3_755 ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
K2 C24 H24 116.7 3_755 . ?
C24 C25 C26 120.0 . . ?
C24 C25 K2 82.7(2) . 3_755 ?
C26 C25 K2 75.0(2) . 3_755 ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
K2 C25 H25 112.7 3_755 . ?
C27 C26 C25 120.0 . . ?
C27 C26 K2 79.3(2) . 3_755 ?
C25 C26 K2 81.2(2) . 3_755 ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
K2 C26 H26 109.9 3_755 . ?
C26 C27 C28 120.0 . . ?
C26 C27 K2 76.7(2) . 3_755 ?
C28 C27 K2 82.6(2) . 3_755 ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
K2 C27 H27 111.1 3_755 . ?
C27 C28 C23 120.0 . . ?
C27 C28 K2 74.0(2) . 3_755 ?
C23 C28 K2 81.5(2) . 3_755 ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
K2 C28 H28 115.1 3_755 . ?
C34 C29 C30 121.0(9) . . ?
C34 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 118.8(11) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C32 C31 C30 121.2(10) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 120.9(10) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C34 119.6(11) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C29 C34 C33 118.5(9) . . ?
C29 C34 C35 121.6(7) . . ?
C33 C34 C35 119.9(9) . . ?
N8 C35 C34 119.1(7) . . ?
N8 C35 P3 113.6(6) . . ?
C34 C35 P3 127.2(5) . . ?
N8 C35 K2 72.1(3) . . ?
C34 C35 K2 107.3(5) . . ?
P3 C35 K2 90.2(2) . . ?
N7 C36 C37 117.8(6) . . ?
N7 C36 P3 115.3(6) . . ?
C37 C36 P3 126.8(5) . . ?
N7 C36 K2 69.3(4) . . ?
C37 C36 K2 122.4(4) . . ?
P3 C36 K2 79.6(3) . . ?
C38 C37 C42 120.0 . . ?
C38 C37 C36 121.8(5) . . ?
C42 C37 C36 118.2(5) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 H43 120.0 . . ?
C48 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 C49 119.0(5) . . ?
C43 C48 C49 121.0(5) . . ?
C47 C48 K2 116.9(3) . . ?
C43 C48 K2 92.3(3) . . ?
C49 C48 K2 61.8(3) . . ?
N5 C49 C48 119.6(6) . . ?
N5 C49 P4 112.7(6) . . ?
C48 C49 P4 127.7(5) . . ?
N5 C49 K2 82.6(4) . . ?
C48 C49 K2 93.4(4) . . ?
P4 C49 K2 94.2(3) . . ?
N6 C50 C51 121.2(7) . . ?
N6 C50 P4 112.9(6) . . ?
C51 C50 P4 125.9(6) . . ?
C56 C51 C52 120.2(10) . . ?
C56 C51 C50 118.5(10) . . ?
C52 C51 C50 120.9(8) . . ?
C51 C52 C53 120.8(10) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C54 C53 C52 120.2(12) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.2(13) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C54 C55 C56 121.3(12) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C51 C56 C55 116.1(12) . . ?
C51 C56 H56 122.0 . . ?
C55 C56 H56 122.0 . . ?
C62 C57 C58 121.2(8) . . ?
C62 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
C59 C58 C57 119.7(9) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C60 C59 C58 119.3(8) . . ?
C60 C59 H59 120.3 . . ?
C58 C59 H59 120.3 . . ?
C59 C60 C61 121.6(9) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 H60 119.2 . . ?
C60 C61 C62 120.6(9) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C57 C62 C61 117.6(7) . . ?
C57 C62 C63 122.1(6) . . ?
C61 C62 C63 120.4(7) . . ?
N3 C63 C62 120.2(6) . . ?
N3 C63 P5 113.9(5) . . ?
C62 C63 P5 125.9(5) . . ?
N3 C63 K1 64.9(3) . . ?
C62 C63 K1 121.0(4) . . ?
P5 C63 K1 82.8(2) . . ?
N4 C64 C65 119.7(5) . . ?
N4 C64 P5 114.2(5) . . ?
C65 C64 P5 126.1(5) . . ?
N4 C64 K1 68.2(3) . . ?
C65 C64 K1 107.7(4) . . ?
P5 C64 K1 92.2(2) . . ?
C66 C65 C70 117.9(6) . . ?
C66 C65 C64 121.4(6) . . ?
C70 C65 C64 120.6(6) . . ?
C65 C66 C67 121.1(7) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 H66 119.5 . . ?
C68 C67 C66 120.0(8) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C69 C68 C67 119.2(8) . . ?
C69 C68 H68 120.4 . . ?
C67 C68 H68 120.4 . . ?
C68 C69 C70 120.7(8) . . ?
C68 C69 K2 98.3(7) . 3_755 ?
C70 C69 K2 84.7(6) . 3_755 ?
C68 C69 H69 115.7 . . ?
C70 C69 H69 115.7 . . ?
K2 C69 H69 115.7 3_755 . ?
C69 C70 C65 121.0(8) . . ?
C69 C70 K2 72.3(5) . 3_755 ?
C65 C70 K2 102.7(5) . 3_755 ?
C69 C70 H70 116.9 . . ?
C65 C70 H70 116.9 . . ?
K2 C70 H70 116.9 3_755 . ?
C72 C71 C76 120.0 . . ?
C72 C71 K1 76.5(3) . . ?
C76 C71 K1 81.4(3) . . ?
C72 C71 H71 119.7 . . ?
C76 C71 H71 119.7 . . ?
K1 C71 H71 119.7 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 K1 78.0(3) . . ?
C73 C72 K1 80.6(3) . . ?
C71 C72 H72 119.7 . . ?
C73 C72 H72 119.7 . . ?
K1 C72 H72 119.7 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 K1 81.6(3) . . ?
C72 C73 K1 74.3(3) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
K1 C73 H73 119.9 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 K1 73.9(2) . . ?
C75 C74 K1 78.7(3) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
K1 C74 H74 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 K1 74.8(2) . . ?
C74 C75 K1 77.2(3) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
K1 C75 H75 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 C77 120.3(13) . . ?
C71 C76 C77 119.7(13) . . ?
C75 C76 K1 80.9(3) . . ?
C71 C76 K1 73.6(2) . . ?
C77 C76 K1 114.0(8) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C83 120.0 . . ?
C79 C78 H78 120.0 . . ?
C83 C78 H78 120.0 . . ?
C78 C79 C80 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C78 120.0 . . ?
C82 C83 C84 119.8(4) . . ?
C78 C83 C84 120.2(4) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C90 120.0 . . ?
C86 C85 H85 120.0 . . ?
C90 C85 H85 120.0 . . ?
C85 C86 C87 120.0 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C86 C87 C88 120.0 . . ?
C86 C87 H87 120.0 . . ?
C88 C87 H87 120.0 . . ?
C89 C88 C87 120.0 . . ?
C89 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C89 C90 120.0 . . ?
C88 C89 H89 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C90 C85 120.0 . . ?
C89 C90 C91 120.2(4) . . ?
C85 C90 C91 119.8(4) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N4 K1 N2 67.39(13) . . ?
N4 K1 C7 92.00(15) . . ?
N2 K1 C7 25.30(14) . . ?
N4 K1 N3 25.60(13) . . ?
N2 K1 N3 63.06(13) . . ?
C7 K1 N3 82.71(15) . . ?
N4 K1 C72 147.0(2) . . ?
N2 K1 C72 122.8(2) . . ?
C7 K1 C72 104.97(19) . . ?
N3 K1 C72 171.06(18) . . ?
N4 K1 C64 25.19(15) . . ?
N2 K1 C64 92.39(15) . . ?
C7 K1 C64 117.18(17) . . ?
N3 K1 C64 41.84(15) . . ?
C72 K1 C64 129.2(2) . . ?
N4 K1 C71 139.73(19) . . ?
N2 K1 C71 147.7(2) . . ?
C7 K1 C71 126.4(2) . . ?
N3 K1 C71 149.3(2) . . ?
C72 K1 C71 25.5 . . ?
C64 K1 C71 115.2(2) . . ?
N4 K1 C73 124.3(3) . . ?
N2 K1 C73 110.38(18) . . ?
C7 K1 C73 102.0(2) . . ?
N3 K1 C73 149.7(3) . . ?
C72 K1 C73 25.18(6) . . ?
C64 K1 C73 113.9(3) . . ?
C71 K1 C73 44.28(7) . . ?
N4 K1 N1 65.00(13) . . ?
N2 K1 N1 24.65(13) . . ?
C7 K1 N1 41.77(15) . . ?
N3 K1 N1 72.32(14) . . ?
C72 K1 N1 110.3(3) . . ?
C64 K1 N1 86.37(15) . . ?
C71 K1 N1 134.8(2) . . ?
C73 K1 N1 91.16(19) . . ?
N4 K1 C76 114.80(19) . . ?
N2 K1 C76 159.8(2) . . ?
C7 K1 C76 149.09(19) . . ?
N3 K1 C76 128.06(17) . . ?
C72 K1 C76 44.12(7) . . ?
C64 K1 C76 90.3(2) . . ?
C71 K1 C76 24.9 . . ?
C73 K1 C76 50.78(7) . . ?
N1 K1 C76 136.0(2) . . ?
N4 K1 C16 115.64(18) . 2_665 ?
N2 K1 C16 110.1(2) . 2_665 ?
C7 K1 C16 94.8(2) . 2_665 ?
N3 K1 C16 92.62(18) . 2_665 ?
C72 K1 C16 91.3(3) . 2_665 ?
C64 K1 C16 111.0(2) . 2_665 ?
C71 K1 C16 76.8(2) . 2_665 ?
C73 K1 C16 116.5(3) . 2_665 ?
N1 K1 C16 134.4(2) . 2_665 ?
C76 K1 C16 87.4(3) . 2_665 ?
N4 K1 C74 103.4(2) . . ?
N2 K1 C74 117.1(2) . . ?
C7 K1 C74 118.6(3) . . ?
N3 K1 C74 128.7(2) . . ?
C72 K1 C74 43.64(8) . . ?
C64 K1 C74 89.7(3) . . ?
C71 K1 C74 50.73(7) . . ?
C73 K1 C74 24.48(6) . . ?
N1 K1 C74 93.1(2) . . ?
C76 K1 C74 42.93(7) . . ?
C16 K1 C74 127.3(2) 2_665 . ?
N8 K2 C49 84.92(16) . . ?
N8 K2 N5 60.12(13) . . ?
C49 K2 N5 24.89(16) . . ?
N8 K2 C35 24.93(14) . . ?
C49 K2 C35 109.51(18) . . ?
N5 K2 C35 84.61(15) . . ?
N8 K2 N7 24.28(14) . . ?
C49 K2 N7 79.85(16) . . ?
N5 K2 N7 58.47(13) . . ?
C35 K2 N7 40.62(16) . . ?
N8 K2 C26 106.8(4) . 3_745 ?
C49 K2 C26 113.8(6) . 3_745 ?
N5 K2 C26 120.3(4) . 3_745 ?
C35 K2 C26 99.5(6) . 3_745 ?
N7 K2 C26 87.0(3) . 3_745 ?
N8 K2 C27 111.7(5) . 3_745 ?
C49 K2 C27 136.4(7) . 3_745 ?
N5 K2 C27 143.8(6) . 3_745 ?
C35 K2 C27 95.1(5) . 3_745 ?
N7 K2 C27 99.0(4) . 3_745 ?
C26 K2 C27 24.0(3) 3_745 3_745 ?
N8 K2 C69 95.0(2) . 3_745 ?
C49 K2 C69 105.7(2) . 3_745 ?
N5 K2 C69 103.78(17) . 3_745 ?
C35 K2 C69 84.5(2) . 3_745 ?
N7 K2 C69 119.3(2) . 3_745 ?
C26 K2 C69 135.9(4) 3_745 3_745 ?
C27 K2 C69 112.2(6) 3_745 3_745 ?
N8 K2 C25 121.3(5) . 3_745 ?
C49 K2 C25 94.8(5) . 3_745 ?
N5 K2 C25 108.8(4) . 3_745 ?
C35 K2 C25 120.9(6) . 3_745 ?
N7 K2 C25 97.8(4) . 3_745 ?
C26 K2 C25 23.8(3) 3_745 3_745 ?
C27 K2 C25 41.8(4) 3_745 3_745 ?
C69 K2 C25 139.9(3) 3_745 3_745 ?
N8 K2 C28 132.2(6) . 3_745 ?
C49 K2 C28 135.3(7) . 3_745 ?
N5 K2 C28 155.9(7) . 3_745 ?
C35 K2 C28 111.2(6) . 3_745 ?
N7 K2 C28 122.4(6) . 3_745 ?
C26 K2 C28 41.5(4) 3_745 3_745 ?
C27 K2 C28 23.5(2) 3_745 3_745 ?
C69 K2 C28 95.9(7) 3_745 3_745 ?
C25 K2 C28 47.8(4) 3_745 3_745 ?
N8 K2 C48 95.38(14) . . ?
C49 K2 C48 24.87(17) . . ?
N5 K2 C48 42.60(12) . . ?
C35 K2 C48 119.59(16) . . ?
N7 K2 C48 81.05(14) . . ?
C26 K2 C48 89.2(6) 3_745 . ?
C27 K2 C48 111.5(6) 3_745 . ?
C69 K2 C48 127.0(2) 3_745 . ?
C25 K2 C48 70.1(5) 3_745 . ?
C28 K2 C48 113.8(7) 3_745 . ?
N8 K2 C24 144.5(6) . 3_745 ?
C49 K2 C24 95.1(5) . 3_745 ?
N5 K2 C24 116.2(5) . 3_745 ?
C35 K2 C24 140.4(7) . 3_745 ?
N7 K2 C24 120.7(6) . 3_745 ?
C26 K2 C24 41.2(4) 3_745 3_745 ?
C27 K2 C24 47.8(4) 3_745 3_745 ?
C69 K2 C24 118.8(6) 3_745 3_745 ?
C25 K2 C24 23.2(3) 3_745 3_745 ?
C28 K2 C24 40.4(2) 3_745 3_745 ?
C48 K2 C24 73.6(5) . 3_745 ?
C8 N1 N2 112.3(5) . . ?
C8 N1 Sm1 173.0(5) . . ?
N2 N1 Sm1 72.0(3) . . ?
C8 N1 K1 89.8(4) . . ?
N2 N1 K1 67.4(3) . . ?
Sm1 N1 K1 97.06(16) . . ?
C7 N2 N1 114.6(5) . . ?
C7 N2 Sm1 167.2(4) . . ?
N1 N2 Sm1 76.9(3) . . ?
C7 N2 K1 81.7(4) . . ?
N1 N2 K1 87.9(3) . . ?
Sm1 N2 K1 105.01(17) . . ?
C63 N3 N4 113.4(5) . . ?
C63 N3 Sm1 170.0(4) . . ?
N4 N3 Sm1 70.1(3) . . ?
C63 N3 K1 92.3(4) . . ?
N4 N3 K1 69.4(3) . . ?
Sm1 N3 K1 97.69(16) . . ?
C64 N4 N3 112.3(5) . . ?
C64 N4 Sm1 164.2(4) . . ?
N3 N4 Sm1 79.5(3) . . ?
C64 N4 K1 86.6(3) . . ?
N3 N4 K1 85.0(3) . . ?
Sm1 N4 K1 105.44(17) . . ?
C49 N5 N6 113.6(6) . . ?
C49 N5 Sm1 170.7(5) . . ?
N6 N5 Sm1 75.5(3) . . ?
C49 N5 K2 72.5(4) . . ?
N6 N5 K2 96.8(3) . . ?
Sm1 N5 K2 109.53(17) . . ?
C50 N6 N5 113.7(6) . . ?
C50 N6 Sm1 171.7(5) . . ?
N5 N6 Sm1 73.1(3) . . ?
C36 N7 N8 112.1(5) . . ?
C36 N7 Sm1 167.4(5) . . ?
N8 N7 Sm1 72.3(3) . . ?
C36 N7 K2 88.5(4) . . ?
N8 N7 K2 67.7(3) . . ?
Sm1 N7 K2 104.04(18) . . ?
C35 N8 N7 112.5(6) . . ?
C35 N8 Sm1 162.6(4) . . ?
N7 N8 Sm1 76.8(3) . . ?
C35 N8 K2 83.0(3) . . ?
N7 N8 K2 88.1(3) . . ?
Sm1 N8 K2 112.79(17) . . ?
C22 N9 N10 111.9(5) . . ?
C22 N9 Sm1 176.1(5) . . ?
N10 N9 Sm1 71.9(3) . . ?
C21 N10 N9 114.4(5) . . ?
C21 N10 Sm1 169.2(5) . . ?
N9 N10 Sm1 76.4(3) . . ?
C7 P1 C8 86.4(3) . . ?
C7 P1 K1 59.5(2) . . ?
C8 P1 K1 72.7(2) . . ?
C22 P2 C21 85.9(3) . . ?
C36 P3 C35 86.4(3) . . ?
C36 P3 K2 72.5(2) . . ?
C35 P3 K2 61.1(2) . . ?
C49 P4 C50 87.0(3) . . ?
C49 P4 K2 57.0(2) . . ?
C50 P4 K2 83.0(2) . . ?
C64 P5 C63 86.2(3) . . ?
C64 P5 K1 59.3(2) . . ?
C63 P5 K1 68.8(2) . . ?
N10 Sm1 N2 118.56(17) . . ?
N10 Sm1 N5 145.52(17) . . ?
N2 Sm1 N5 90.50(17) . . ?
N10 Sm1 N9 31.66(17) . . ?
N2 Sm1 N9 139.39(17) . . ?
N5 Sm1 N9 129.06(17) . . ?
N10 Sm1 N4 88.72(16) . . ?
N2 Sm1 N4 81.97(16) . . ?
N5 Sm1 N4 115.07(16) . . ?
N9 Sm1 N4 73.50(16) . . ?
N10 Sm1 N6 123.19(18) . . ?
N2 Sm1 N6 118.14(17) . . ?
N5 Sm1 N6 31.38(17) . . ?
N9 Sm1 N6 98.69(19) . . ?
N4 Sm1 N6 102.32(17) . . ?
N10 Sm1 N8 72.72(16) . . ?
N2 Sm1 N8 118.52(17) . . ?
N5 Sm1 N8 77.25(17) . . ?
N9 Sm1 N8 83.71(16) . . ?
N4 Sm1 N8 157.04(16) . . ?
N6 Sm1 N8 78.00(18) . . ?
N10 Sm1 N1 87.57(17) . . ?
N2 Sm1 N1 31.04(15) . . ?
N5 Sm1 N1 118.84(17) . . ?
N9 Sm1 N1 112.03(17) . . ?
N4 Sm1 N1 81.92(16) . . ?
N6 Sm1 N1 148.76(18) . . ?
N8 Sm1 N1 109.93(18) . . ?
N10 Sm1 N7 85.17(17) . . ?
N2 Sm1 N7 87.66(17) . . ?
N5 Sm1 N7 77.45(18) . . ?
N9 Sm1 N7 107.54(16) . . ?
N4 Sm1 N7 163.65(17) . . ?
N6 Sm1 N7 93.70(18) . . ?
N8 Sm1 N7 30.90(17) . . ?
N1 Sm1 N7 82.68(17) . . ?
N10 Sm1 N3 117.57(16) . . ?
N2 Sm1 N3 77.15(15) . . ?
N5 Sm1 N3 85.01(17) . . ?
N9 Sm1 N3 95.41(15) . . ?
N4 Sm1 N3 30.35(15) . . ?
N6 Sm1 N3 78.46(16) . . ?
N8 Sm1 N3 156.02(17) . . ?
N1 Sm1 N3 92.67(15) . . ?
N7 Sm1 N3 156.68(16) . . ?
N10 Sm1 K1 105.29(13) . . ?
N2 Sm1 K1 41.49(12) . . ?
N5 Sm1 K1 108.96(12) . . ?
N9 Sm1 K1 106.71(12) . . ?
N4 Sm1 K1 40.59(11) . . ?
N6 Sm1 K1 119.11(13) . . ?
N8 Sm1 K1 157.12(14) . . ?
N1 Sm1 K1 47.44(12) . . ?
N7 Sm1 K1 127.25(13) . . ?
N3 Sm1 K1 45.38(11) . . ?

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
C6 C1 C2 C3 -0.2(13) . . . . ?
C1 C2 C3 C4 -0.3(15) . . . . ?
C2 C3 C4 C5 -0.1(15) . . . . ?
C3 C4 C5 C6 1.0(13) . . . . ?
C4 C5 C6 C1 -1.5(11) . . . . ?
C4 C5 C6 C7 178.7(7) . . . . ?
C2 C1 C6 C5 1.1(11) . . . . ?
C2 C1 C6 C7 -179.0(7) . . . . ?
C5 C6 C7 N2 20.9(10) . . . . ?
C1 C6 C7 N2 -159.0(6) . . . . ?
C5 C6 C7 P1 -156.6(6) . . . . ?
C1 C6 C7 P1 23.5(9) . . . . ?
C5 C6 C7 K1 -56.1(7) . . . . ?
C1 C6 C7 K1 124.0(6) . . . . ?
N1 C8 C9 C10 141.9(6) . . . . ?
P1 C8 C9 C10 -37.2(9) . . . . ?
K1 C8 C9 C10 -136.5(4) . . . . ?
N1 C8 C9 C14 -38.0(9) . . . . ?
P1 C8 C9 C14 142.9(5) . . . . ?
K1 C8 C9 C14 43.7(7) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C11 -179.9(7) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C8 C9 C14 C13 179.9(7) . . . . ?
C20 C15 C16 C17 -0.7(15) . . . . ?
K1 C15 C16 C17 121.2(10) 2_664 . . . ?
C20 C15 C16 K1 -122.0(8) . . . 2_664 ?
C15 C16 C17 C18 1.0(16) . . . . ?
K1 C16 C17 C18 104.2(10) 2_664 . . . ?
C16 C17 C18 C19 -2.0(17) . . . . ?
C17 C18 C19 C20 2.6(15) . . . . ?
C16 C15 C20 C19 1.2(13) . . . . ?
K1 C15 C20 C19 -87.2(9) 2_664 . . . ?
C16 C15 C20 C21 177.0(8) . . . . ?
K1 C15 C20 C21 88.6(8) 2_664 . . . ?
C18 C19 C20 C15 -2.2(12) . . . . ?
C18 C19 C20 C21 -178.0(8) . . . . ?
C15 C20 C21 N10 165.0(7) . . . . ?
C19 C20 C21 N10 -19.4(10) . . . . ?
C15 C20 C21 P2 -14.9(10) . . . . ?
C19 C20 C21 P2 160.8(6) . . . . ?
N9 C22 C23 C24 155.6(5) . . . . ?
P2 C22 C23 C24 -27.0(7) . . . . ?
N9 C22 C23 C28 -25.1(8) . . . . ?
P2 C22 C23 C28 152.3(4) . . . . ?
N9 C22 C23 K2 -113.9(5) . . . 3_755 ?
P2 C22 C23 K2 63.4(6) . . . 3_755 ?
C28 C23 C24 C25 0.0 . . . . ?
C22 C23 C24 C25 179.3(5) . . . . ?
K2 C23 C24 C25 64.9(2) 3_755 . . . ?
C28 C23 C24 K2 -64.9(2) . . . 3_755 ?
C22 C23 C24 K2 114.4(4) . . . 3_755 ?
C23 C24 C25 C26 0.0 . . . . ?
K2 C24 C25 C26 67.9(2) 3_755 . . . ?
C23 C24 C25 K2 -67.9(2) . . . 3_755 ?
C24 C25 C26 C27 0.0 . . . . ?
K2 C25 C26 C27 72.11(19) 3_755 . . . ?
C24 C25 C26 K2 -72.11(19) . . . 3_755 ?
C25 C26 C27 C28 0.0 . . . . ?
K2 C26 C27 C28 73.1(2) 3_755 . . . ?
C25 C26 C27 K2 -73.1(2) . . . 3_755 ?
C26 C27 C28 C23 0.0 . . . . ?
K2 C27 C28 C23 69.9(2) 3_755 . . . ?
C26 C27 C28 K2 -69.9(2) . . . 3_755 ?
C24 C23 C28 C27 0.0 . . . . ?
C22 C23 C28 C27 -179.3(5) . . . . ?
K2 C23 C28 C27 -65.9(2) 3_755 . . . ?
C24 C23 C28 K2 65.9(2) . . . 3_755 ?
C22 C23 C28 K2 -113.4(5) . . . 3_755 ?
C34 C29 C30 C31 1.6(15) . . . . ?
C29 C30 C31 C32 -1.3(16) . . . . ?
C30 C31 C32 C33 0.2(16) . . . . ?
C31 C32 C33 C34 0.7(14) . . . . ?
C30 C29 C34 C33 -0.7(14) . . . . ?
C30 C29 C34 C35 180.0(8) . . . . ?
C32 C33 C34 C29 -0.5(13) . . . . ?
C32 C33 C34 C35 178.9(8) . . . . ?
C29 C34 C35 N8 -8.8(11) . . . . ?
C33 C34 C35 N8 171.8(7) . . . . ?
C29 C34 C35 P3 168.5(7) . . . . ?
C33 C34 C35 P3 -10.9(10) . . . . ?
C29 C34 C35 K2 -87.6(8) . . . . ?
C33 C34 C35 K2 93.0(7) . . . . ?
N7 C36 C37 C38 -0.2(8) . . . . ?
P3 C36 C37 C38 -176.1(4) . . . . ?
K2 C36 C37 C38 81.8(6) . . . . ?
N7 C36 C37 C42 178.9(5) . . . . ?
P3 C36 C37 C42 3.0(8) . . . . ?
K2 C36 C37 C42 -99.1(5) . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C36 C37 C38 C39 179.1(6) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C36 C37 C42 C41 -179.1(6) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C46 C47 C48 C49 178.8(6) . . . . ?
C46 C47 C48 K2 -110.2(3) . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C44 C43 C48 C49 -178.8(6) . . . . ?
C44 C43 C48 K2 123.1(3) . . . . ?
C47 C48 C49 N5 -169.7(5) . . . . ?
C43 C48 C49 N5 9.1(8) . . . . ?
K2 C48 C49 N5 83.5(6) . . . . ?
C47 C48 C49 P4 8.9(8) . . . . ?
C43 C48 C49 P4 -172.3(5) . . . . ?
K2 C48 C49 P4 -97.9(5) . . . . ?
C47 C48 C49 K2 106.8(4) . . . . ?
C43 C48 C49 K2 -74.4(5) . . . . ?
N6 C50 C51 C56 159.4(9) . . . . ?
P4 C50 C51 C56 -19.2(14) . . . . ?
N6 C50 C51 C52 -26.8(14) . . . . ?
P4 C50 C51 C52 154.6(8) . . . . ?
C56 C51 C52 C53 -7.4(18) . . . . ?
C50 C51 C52 C53 178.9(10) . . . . ?
C51 C52 C53 C54 -2.5(19) . . . . ?
C52 C53 C54 C55 9(2) . . . . ?
C53 C54 C55 C56 -6(2) . . . . ?
C52 C51 C56 C55 9.8(18) . . . . ?
C50 C51 C56 C55 -176.4(10) . . . . ?
C54 C55 C56 C51 -3(2) . . . . ?
C62 C57 C58 C59 2.4(13) . . . . ?
C57 C58 C59 C60 -2.8(15) . . . . ?
C58 C59 C60 C61 2.0(16) . . . . ?
C59 C60 C61 C62 -0.6(15) . . . . ?
C58 C57 C62 C61 -1.1(11) . . . . ?
C58 C57 C62 C63 179.0(7) . . . . ?
C60 C61 C62 C57 0.2(12) . . . . ?
C60 C61 C62 C63 -179.9(7) . . . . ?
C57 C62 C63 N3 21.2(10) . . . . ?
C61 C62 C63 N3 -158.8(6) . . . . ?
C57 C62 C63 P5 -157.0(6) . . . . ?
C61 C62 C63 P5 23.1(9) . . . . ?
C57 C62 C63 K1 98.3(7) . . . . ?
C61 C62 C63 K1 -81.7(7) . . . . ?
N4 C64 C65 C66 6.5(9) . . . . ?
P5 C64 C65 C66 -174.4(5) . . . . ?
K1 C64 C65 C66 -68.0(7) . . . . ?
N4 C64 C65 C70 -175.9(6) . . . . ?
P5 C64 C65 C70 3.2(9) . . . . ?
K1 C64 C65 C70 109.6(6) . . . . ?
C70 C65 C66 C67 2.3(12) . . . . ?
C64 C65 C66 C67 -180.0(7) . . . . ?
C65 C66 C67 C68 -3.2(14) . . . . ?
C66 C67 C68 C69 3.4(15) . . . . ?
C67 C68 C69 C70 -2.9(15) . . . . ?
C67 C68 C69 K2 85.9(9) . . . 3_755 ?
C68 C69 C70 C65 2.1(15) . . . . ?
K2 C69 C70 C65 -94.5(8) 3_755 . . . ?
C68 C69 C70 K2 96.5(10) . . . 3_755 ?
C66 C65 C70 C69 -1.8(12) . . . . ?
C64 C65 C70 C69 -179.5(8) . . . . ?
C66 C65 C70 K2 -78.5(7) . . . 3_755 ?
C64 C65 C70 K2 103.7(5) . . . 3_755 ?
C76 C71 C72 C73 0.0 . . . . ?
K1 C71 C72 C73 -71.6(3) . . . . ?
C76 C71 C72 K1 71.6(3) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
K1 C72 C73 C74 -70.2(3) . . . . ?
C71 C72 C73 K1 70.2(3) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
K1 C73 C74 C75 -66.3(2) . . . . ?
C72 C73 C74 K1 66.3(2) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
K1 C74 C75 C76 -63.8(2) . . . . ?
C73 C74 C75 K1 63.8(2) . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
K1 C75 C76 C71 -65.1(2) . . . . ?
C74 C75 C76 C77 177.6(10) . . . . ?
K1 C75 C76 C77 112.6(9) . . . . ?
C74 C75 C76 K1 65.1(2) . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
K1 C71 C76 C75 68.9(3) . . . . ?
C72 C71 C76 C77 -177.6(10) . . . . ?
K1 C71 C76 C77 -108.7(9) . . . . ?
C72 C71 C76 K1 -68.9(3) . . . . ?
C83 C78 C79 C80 0.0 . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C81 C82 C83 C78 0.0 . . . . ?
C81 C82 C83 C84 179.9(3) . . . . ?
C79 C78 C83 C82 0.0 . . . . ?
C79 C78 C83 C84 -179.9(3) . . . . ?
C90 C85 C86 C87 0.0 . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C89 C90 C85 0.0 . . . . ?
C88 C89 C90 C91 176.7(16) . . . . ?
C86 C85 C90 C89 0.0 . . . . ?
C86 C85 C90 C91 -176.7(16) . . . . ?
N2 C7 K1 N4 -13.1(4) . . . . ?
C6 C7 K1 N4 105.2(4) . . . . ?
P1 C7 K1 N4 -126.7(2) . . . . ?
C6 C7 K1 N2 118.3(5) . . . . ?
P1 C7 K1 N2 -113.6(5) . . . . ?
N2 C7 K1 N3 -37.1(3) . . . . ?
C6 C7 K1 N3 81.3(4) . . . . ?
P1 C7 K1 N3 -150.6(2) . . . . ?
N2 C7 K1 C72 138.3(4) . . . . ?
C6 C7 K1 C72 -103.4(4) . . . . ?
P1 C7 K1 C72 24.7(4) . . . . ?
N2 C7 K1 C64 -12.5(4) . . . . ?
C6 C7 K1 C64 105.8(4) . . . . ?
P1 C7 K1 C64 -126.1(2) . . . . ?
N2 C7 K1 C71 153.8(3) . . . . ?
C6 C7 K1 C71 -87.9(4) . . . . ?
P1 C7 K1 C71 40.2(4) . . . . ?
N2 C7 K1 C73 112.6(4) . . . . ?
C6 C7 K1 C73 -129.1(4) . . . . ?
P1 C7 K1 C73 -1.0(4) . . . . ?
N2 C7 K1 N1 34.5(3) . . . . ?
C6 C7 K1 N1 152.8(5) . . . . ?
P1 C7 K1 N1 -79.1(3) . . . . ?
N2 C7 K1 C76 137.9(5) . . . . ?
C6 C7 K1 C76 -103.7(6) . . . . ?
P1 C7 K1 C76 24.4(6) . . . . ?
N2 C7 K1 C16 -129.1(4) . . . 2_665 ?
C6 C7 K1 C16 -10.7(4) . . . 2_665 ?
P1 C7 K1 C16 117.4(3) . . . 2_665 ?
N2 C7 K1 C74 93.3(4) . . . . ?
C6 C7 K1 C74 -148.3(4) . . . . ?
P1 C7 K1 C74 -20.2(3) . . . . ?
C71 C72 K1 N4 -91.4(7) . . . . ?
C73 C72 K1 N4 32.2(7) . . . . ?
C71 C72 K1 N2 169.8(4) . . . . ?
C73 C72 K1 N2 -66.6(4) . . . . ?
C71 C72 K1 C7 150.0(4) . . . . ?
C73 C72 K1 C7 -86.4(4) . . . . ?
C71 C72 K1 N3 -61(2) . . . . ?
C73 C72 K1 N3 62(2) . . . . ?
C71 C72 K1 C64 -64.0(6) . . . . ?
C73 C72 K1 C64 59.6(6) . . . . ?
C71 C72 K1 N1 -166.4(4) . . . . ?
C73 C72 K1 N1 -42.8(4) . . . . ?
C73 C72 K1 C76 93.37(10) . . . . ?
C71 C72 K1 C16 54.7(5) . . . 2_665 ?
C73 C72 K1 C16 178.3(5) . . . 2_665 ?
C65 C64 K1 N4 115.6(5) . . . . ?
P5 C64 K1 N4 -115.2(5) . . . . ?
N4 C64 K1 N2 -6.7(3) . . . . ?
C65 C64 K1 N2 108.9(4) . . . . ?
P5 C64 K1 N2 -122.0(2) . . . . ?
N4 C64 K1 C7 -1.4(4) . . . . ?
C65 C64 K1 C7 114.2(4) . . . . ?
P5 C64 K1 C7 -116.7(3) . . . . ?
N4 C64 K1 N3 36.7(3) . . . . ?
C65 C64 K1 N3 152.3(5) . . . . ?
P5 C64 K1 N3 -78.6(3) . . . . ?
N4 C64 K1 C72 -144.0(4) . . . . ?
C65 C64 K1 C72 -28.4(5) . . . . ?
P5 C64 K1 C72 100.8(4) . . . . ?
N4 C64 K1 C71 -169.2(3) . . . . ?
C65 C64 K1 C71 -53.6(4) . . . . ?
P5 C64 K1 C71 75.5(3) . . . . ?
N4 C64 K1 C73 -120.3(4) . . . . ?
C65 C64 K1 C73 -4.7(4) . . . . ?
P5 C64 K1 C73 124.4(3) . . . . ?
N4 C64 K1 N1 -30.7(3) . . . . ?
C65 C64 K1 N1 84.9(4) . . . . ?
P5 C64 K1 N1 -145.9(3) . . . . ?
N4 C64 K1 C76 -166.7(4) . . . . ?
C65 C64 K1 C76 -51.1(4) . . . . ?
P5 C64 K1 C76 78.0(3) . . . . ?
N4 C64 K1 C16 105.9(4) . . . 2_665 ?
C65 C64 K1 C16 -138.5(4) . . . 2_665 ?
P5 C64 K1 C16 -9.3(3) . . . 2_665 ?
N4 C64 K1 C74 -123.8(4) . . . . ?
C65 C64 K1 C74 -8.2(4) . . . . ?
P5 C64 K1 C74 120.9(3) . . . . ?
C72 C71 K1 N4 122.7(6) . . . . ?
C76 C71 K1 N4 -1.1(6) . . . . ?
C72 C71 K1 N2 -16.1(5) . . . . ?
C76 C71 K1 N2 -139.9(5) . . . . ?
C72 C71 K1 C7 -36.8(5) . . . . ?
C76 C71 K1 C7 -160.6(5) . . . . ?
C72 C71 K1 N3 164.5(6) . . . . ?
C76 C71 K1 N3 40.8(5) . . . . ?
C72 C71 K1 C64 129.7(5) . . . . ?
C76 C71 K1 C64 5.9(5) . . . . ?
C76 C71 K1 C73 -93.29(11) . . . . ?
C72 C71 K1 N1 18.2(6) . . . . ?
C76 C71 K1 N1 -105.6(6) . . . . ?
C72 C71 K1 C16 -123.0(5) . . . 2_665 ?
C76 C71 K1 C16 113.2(5) . . . 2_665 ?
C72 C71 K1 C74 62.79(10) . . . . ?
C76 C71 K1 C74 -61.00(10) . . . . ?
C74 C73 K1 N4 -34.9(4) . . . . ?
C72 C73 K1 N4 -159.4(4) . . . . ?
C74 C73 K1 N2 -110.8(4) . . . . ?
C72 C73 K1 N2 124.6(4) . . . . ?
C74 C73 K1 C7 -135.7(4) . . . . ?
C72 C73 K1 C7 99.7(4) . . . . ?
C74 C73 K1 N3 -39.6(4) . . . . ?
C72 C73 K1 N3 -164.2(4) . . . . ?
C74 C73 K1 C64 -8.5(5) . . . . ?
C72 C73 K1 C64 -133.0(5) . . . . ?
C74 C73 K1 C71 93.68(11) . . . . ?
C74 C73 K1 N1 -95.0(4) . . . . ?
C72 C73 K1 N1 140.4(4) . . . . ?
C74 C73 K1 C76 60.78(10) . . . . ?
C72 C73 K1 C76 -63.76(11) . . . . ?
C74 C73 K1 C16 122.7(5) . . . 2_665 ?
C72 C73 K1 C16 -1.9(5) . . . 2_665 ?
C75 C76 K1 N4 54.1(4) . . . . ?
C71 C76 K1 N4 179.2(4) . . . . ?
C77 C76 K1 N4 -65.1(12) . . . . ?
C75 C76 K1 N2 -37.6(8) . . . . ?
C71 C76 K1 N2 87.5(8) . . . . ?
C77 C76 K1 N2 -156.8(11) . . . . ?
C75 C76 K1 C7 -93.7(8) . . . . ?
C71 C76 K1 C7 31.4(8) . . . . ?
C77 C76 K1 C7 147.1(11) . . . . ?
C75 C76 K1 N3 80.0(4) . . . . ?
C71 C76 K1 N3 -154.9(4) . . . . ?
C77 C76 K1 N3 -39.2(12) . . . . ?
C75 C76 K1 C64 60.3(5) . . . . ?
C71 C76 K1 C64 -174.6(5) . . . . ?
C77 C76 K1 C64 -58.9(12) . . . . ?
C77 C76 K1 C71 115.7(14) . . . . ?
C75 C76 K1 C73 -60.96(11) . . . . ?
C71 C76 K1 C73 64.12(11) . . . . ?
C77 C76 K1 C73 179.8(14) . . . . ?
C75 C76 K1 N1 -24.8(6) . . . . ?
C71 C76 K1 N1 100.3(6) . . . . ?
C77 C76 K1 N1 -144.0(11) . . . . ?
C75 C76 K1 C16 171.3(5) . . . 2_665 ?
C71 C76 K1 C16 -63.7(5) . . . 2_665 ?
C77 C76 K1 C16 52.1(12) . . . 2_665 ?
C71 C76 K1 C74 96.19(12) . . . . ?
C77 C76 K1 C74 -148.1(14) . . . . ?
C73 C74 K1 N4 150.9(4) . . . . ?
C75 C74 K1 N4 -83.0(4) . . . . ?
C73 C74 K1 N2 79.7(3) . . . . ?
C75 C74 K1 N2 -154.2(3) . . . . ?
C73 C74 K1 C7 51.1(4) . . . . ?
C75 C74 K1 C7 177.1(4) . . . . ?
C73 C74 K1 N3 155.7(3) . . . . ?
C75 C74 K1 N3 -78.3(3) . . . . ?
C75 C74 K1 C72 95.52(13) . . . . ?
C73 C74 K1 C64 172.2(4) . . . . ?
C75 C74 K1 C64 -61.7(4) . . . . ?
C73 C74 K1 C71 -64.15(12) . . . . ?
C75 C74 K1 C71 61.89(12) . . . . ?
C73 C74 K1 N1 85.9(4) . . . . ?
C75 C74 K1 N1 -148.1(4) . . . . ?
C73 C74 K1 C16 -71.3(7) . . . 2_665 ?
C75 C74 K1 C16 54.7(6) . . . 2_665 ?
N5 C49 K2 N8 -4.8(4) . . . . ?
C48 C49 K2 N8 114.6(4) . . . . ?
P4 C49 K2 N8 -117.2(3) . . . . ?
C48 C49 K2 N5 119.4(6) . . . . ?
P4 C49 K2 N5 -112.4(6) . . . . ?
N5 C49 K2 C35 -0.6(5) . . . . ?
C48 C49 K2 C35 118.8(4) . . . . ?
P4 C49 K2 C35 -113.0(3) . . . . ?
N5 C49 K2 N7 -28.8(4) . . . . ?
C48 C49 K2 N7 90.6(4) . . . . ?
P4 C49 K2 N7 -141.2(3) . . . . ?
N5 C49 K2 C26 -110.9(6) . . . 3_745 ?
C48 C49 K2 C26 8.4(6) . . . 3_745 ?
P4 C49 K2 C26 136.6(5) . . . 3_745 ?
N5 C49 K2 C27 -121.2(7) . . . 3_745 ?
C48 C49 K2 C27 -1.9(8) . . . 3_745 ?
P4 C49 K2 C27 126.3(7) . . . 3_745 ?
N5 C49 K2 C69 89.0(5) . . . 3_745 ?
C48 C49 K2 C69 -151.6(4) . . . 3_745 ?
P4 C49 K2 C69 -23.4(4) . . . 3_745 ?
N5 C49 K2 C25 -125.9(6) . . . 3_745 ?
C48 C49 K2 C25 -6.5(6) . . . 3_745 ?
P4 C49 K2 C25 121.7(5) . . . 3_745 ?
N5 C49 K2 C28 -155.1(10) . . . 3_745 ?
C48 C49 K2 C28 -35.8(10) . . . 3_745 ?
P4 C49 K2 C28 92.4(10) . . . 3_745 ?
N5 C49 K2 C48 -119.4(6) . . . . ?
P4 C49 K2 C48 128.2(5) . . . . ?
N5 C49 K2 C24 -149.1(7) . . . 3_745 ?
C48 C49 K2 C24 -29.7(7) . . . 3_745 ?
P4 C49 K2 C24 98.4(7) . . . 3_745 ?
C34 C35 K2 N8 115.8(7) . . . . ?
P3 C35 K2 N8 -114.8(6) . . . . ?
N8 C35 K2 C49 -10.0(5) . . . . ?
C34 C35 K2 C49 105.8(5) . . . . ?
P3 C35 K2 C49 -124.8(3) . . . . ?
N8 C35 K2 N5 -10.2(4) . . . . ?
C34 C35 K2 N5 105.6(5) . . . . ?
P3 C35 K2 N5 -125.0(3) . . . . ?
N8 C35 K2 N7 35.6(4) . . . . ?
C34 C35 K2 N7 151.4(6) . . . . ?
P3 C35 K2 N7 -79.2(3) . . . . ?
N8 C35 K2 C26 109.6(6) . . . 3_745 ?
C34 C35 K2 C26 -134.6(6) . . . 3_745 ?
P3 C35 K2 C26 -5.2(5) . . . 3_745 ?
N8 C35 K2 C27 133.4(7) . . . 3_745 ?
C34 C35 K2 C27 -110.7(7) . . . 3_745 ?
P3 C35 K2 C27 18.6(6) . . . 3_745 ?
N8 C35 K2 C69 -114.7(5) . . . 3_745 ?
C34 C35 K2 C69 1.1(5) . . . 3_745 ?
P3 C35 K2 C69 130.5(3) . . . 3_745 ?
N8 C35 K2 C25 98.5(6) . . . 3_745 ?
C34 C35 K2 C25 -145.7(6) . . . 3_745 ?
P3 C35 K2 C25 -16.4(5) . . . 3_745 ?
N8 C35 K2 C28 151.1(8) . . . 3_745 ?
C34 C35 K2 C28 -93.1(9) . . . 3_745 ?
P3 C35 K2 C28 36.3(8) . . . 3_745 ?
N8 C35 K2 C48 15.1(5) . . . . ?
C34 C35 K2 C48 130.9(5) . . . . ?
P3 C35 K2 C48 -99.7(2) . . . . ?
N8 C35 K2 C24 115.3(8) . . . 3_745 ?
C34 C35 K2 C24 -128.9(8) . . . 3_745 ?
P3 C35 K2 C24 0.5(8) . . . 3_745 ?
C47 C48 K2 N8 -175.7(3) . . . . ?
C43 C48 K2 N8 58.8(3) . . . . ?
C49 C48 K2 N8 -65.5(4) . . . . ?
C47 C48 K2 C49 -110.2(5) . . . . ?
C43 C48 K2 C49 124.3(5) . . . . ?
C47 C48 K2 N5 -143.0(4) . . . . ?
C43 C48 K2 N5 91.4(3) . . . . ?
C49 C48 K2 N5 -32.8(4) . . . . ?
C47 C48 K2 C35 178.0(3) . . . . ?
C43 C48 K2 C35 52.4(3) . . . . ?
C49 C48 K2 C35 -71.8(4) . . . . ?
C47 C48 K2 N7 164.7(3) . . . . ?
C43 C48 K2 N7 39.1(3) . . . . ?
C49 C48 K2 N7 -85.2(4) . . . . ?
C47 C48 K2 C26 77.5(4) . . . 3_745 ?
C43 C48 K2 C26 -48.0(4) . . . 3_745 ?
C49 C48 K2 C26 -172.3(5) . . . 3_745 ?
C47 C48 K2 C27 68.4(5) . . . 3_745 ?
C43 C48 K2 C27 -57.1(5) . . . 3_745 ?
C49 C48 K2 C27 178.6(6) . . . 3_745 ?
C47 C48 K2 C69 -75.2(3) . . . 3_745 ?
C43 C48 K2 C69 159.2(3) . . . 3_745 ?
C49 C48 K2 C69 34.9(4) . . . 3_745 ?
C47 C48 K2 C25 62.9(6) . . . 3_745 ?
C43 C48 K2 C25 -62.6(6) . . . 3_745 ?
C49 C48 K2 C25 173.1(7) . . . 3_745 ?
C47 C48 K2 C28 43.1(8) . . . 3_745 ?
C43 C48 K2 C28 -82.5(7) . . . 3_745 ?
C49 C48 K2 C28 153.3(8) . . . 3_745 ?
C47 C48 K2 C24 38.8(7) . . . 3_745 ?
C43 C48 K2 C24 -86.7(7) . . . 3_745 ?
C49 C48 K2 C24 149.0(8) . . . 3_745 ?
C9 C8 N1 N2 -179.1(6) . . . . ?
P1 C8 N1 N2 0.1(7) . . . . ?
K1 C8 N1 N2 65.4(4) . . . . ?
C9 C8 N1 Sm1 -52(4) . . . . ?
P1 C8 N1 Sm1 127(4) . . . . ?
K1 C8 N1 Sm1 -168(4) . . . . ?
C9 C8 N1 K1 115.5(6) . . . . ?
P1 C8 N1 K1 -65.4(4) . . . . ?
N4 K1 N1 C8 -155.7(4) . . . . ?
N2 K1 N1 C8 114.3(5) . . . . ?
C7 K1 N1 C8 78.9(4) . . . . ?
N3 K1 N1 C8 177.9(4) . . . . ?
C72 K1 N1 C8 -11.2(5) . . . . ?
C64 K1 N1 C8 -141.9(4) . . . . ?
C71 K1 N1 C8 -19.4(5) . . . . ?
C73 K1 N1 C8 -28.0(5) . . . . ?
C76 K1 N1 C8 -55.1(5) . . . . ?
C16 K1 N1 C8 102.1(5) 2_665 . . . ?
C74 K1 N1 C8 -52.4(5) . . . . ?
N4 K1 N1 N2 89.9(3) . . . . ?
C7 K1 N1 N2 -35.5(3) . . . . ?
N3 K1 N1 N2 63.6(3) . . . . ?
C72 K1 N1 N2 -125.5(3) . . . . ?
C64 K1 N1 N2 103.8(3) . . . . ?
C71 K1 N1 N2 -133.7(3) . . . . ?
C73 K1 N1 N2 -142.3(4) . . . . ?
C76 K1 N1 N2 -169.5(3) . . . . ?
C16 K1 N1 N2 -12.3(4) 2_665 . . . ?
C74 K1 N1 N2 -166.7(4) . . . . ?
N4 K1 N1 Sm1 22.77(14) . . . . ?
N2 K1 N1 Sm1 -67.2(3) . . . . ?
C7 K1 N1 Sm1 -102.7(3) . . . . ?
N3 K1 N1 Sm1 -3.62(14) . . . . ?
C72 K1 N1 Sm1 167.3(2) . . . . ?
C64 K1 N1 Sm1 36.62(17) . . . . ?
C71 K1 N1 Sm1 159.1(2) . . . . ?
C73 K1 N1 Sm1 150.5(3) . . . . ?
C76 K1 N1 Sm1 123.3(2) . . . . ?
C16 K1 N1 Sm1 -79.5(3) 2_665 . . . ?
C74 K1 N1 Sm1 126.1(3) . . . . ?
C6 C7 N2 N1 -177.8(5) . . . . ?
P1 C7 N2 N1 0.1(7) . . . . ?
K1 C7 N2 N1 -83.9(4) . . . . ?
C6 C7 N2 Sm1 29(2) . . . . ?
P1 C7 N2 Sm1 -153.3(16) . . . . ?
K1 C7 N2 Sm1 122.8(19) . . . . ?
C6 C7 N2 K1 -94.0(6) . . . . ?
P1 C7 N2 K1 83.9(4) . . . . ?
C8 N1 N2 C7 -0.1(8) . . . . ?
Sm1 N1 N2 C7 -174.2(5) . . . . ?
K1 N1 N2 C7 79.9(5) . . . . ?
C8 N1 N2 Sm1 174.1(5) . . . . ?
K1 N1 N2 Sm1 -105.94(13) . . . . ?
C8 N1 N2 K1 -80.0(5) . . . . ?
Sm1 N1 N2 K1 105.94(13) . . . . ?
N4 K1 N2 C7 165.7(4) . . . . ?
N3 K1 N2 C7 137.9(4) . . . . ?
C72 K1 N2 C7 -49.9(5) . . . . ?
C64 K1 N2 C7 168.9(4) . . . . ?
C71 K1 N2 C7 -41.7(5) . . . . ?
C73 K1 N2 C7 -74.5(5) . . . . ?
N1 K1 N2 C7 -115.2(5) . . . . ?
C76 K1 N2 C7 -93.6(6) . . . . ?
C16 K1 N2 C7 55.5(4) 2_665 . . . ?
C74 K1 N2 C7 -100.3(4) . . . . ?
N4 K1 N2 N1 -79.0(3) . . . . ?
C7 K1 N2 N1 115.2(5) . . . . ?
N3 K1 N2 N1 -106.9(3) . . . . ?
C72 K1 N2 N1 65.3(4) . . . . ?
C64 K1 N2 N1 -75.9(3) . . . . ?
C71 K1 N2 N1 73.5(4) . . . . ?
C73 K1 N2 N1 40.7(4) . . . . ?
C76 K1 N2 N1 21.6(7) . . . . ?
C16 K1 N2 N1 170.7(3) 2_665 . . . ?
C74 K1 N2 N1 14.9(4) . . . . ?
N4 K1 N2 Sm1 -3.18(14) . . . . ?
C7 K1 N2 Sm1 -168.9(4) . . . . ?
N3 K1 N2 Sm1 -31.03(15) . . . . ?
C72 K1 N2 Sm1 141.2(3) . . . . ?
C64 K1 N2 Sm1 -0.08(19) . . . . ?
C71 K1 N2 Sm1 149.3(3) . . . . ?
C73 K1 N2 Sm1 116.6(3) . . . . ?
N1 K1 N2 Sm1 75.9(3) . . . . ?
C76 K1 N2 Sm1 97.4(5) . . . . ?
C16 K1 N2 Sm1 -113.5(2) 2_665 . . . ?
C74 K1 N2 Sm1 90.8(3) . . . . ?
C62 C63 N3 N4 -178.8(5) . . . . ?
P5 C63 N3 N4 -0.5(7) . . . . ?
K1 C63 N3 N4 68.5(4) . . . . ?
C62 C63 N3 Sm1 -70(3) . . . . ?
P5 C63 N3 Sm1 108(2) . . . . ?
K1 C63 N3 Sm1 177(3) . . . . ?
C62 C63 N3 K1 112.7(5) . . . . ?
P5 C63 N3 K1 -69.0(4) . . . . ?
N4 K1 N3 C63 114.1(5) . . . . ?
N2 K1 N3 C63 -152.3(4) . . . . ?
C7 K1 N3 C63 -135.5(4) . . . . ?
C72 K1 N3 C63 74.8(18) . . . . ?
C64 K1 N3 C63 78.1(4) . . . . ?
C71 K1 N3 C63 27.3(6) . . . . ?
C73 K1 N3 C63 123.2(5) . . . . ?
N1 K1 N3 C63 -177.0(4) . . . . ?
C76 K1 N3 C63 47.8(5) . . . . ?
C16 K1 N3 C63 -41.0(4) 2_665 . . . ?
C74 K1 N3 C63 103.4(5) . . . . ?
N2 K1 N3 N4 93.6(3) . . . . ?
C7 K1 N3 N4 110.4(3) . . . . ?
C72 K1 N3 N4 -39.3(18) . . . . ?
C64 K1 N3 N4 -36.0(3) . . . . ?
C71 K1 N3 N4 -86.8(4) . . . . ?
C73 K1 N3 N4 9.1(5) . . . . ?
N1 K1 N3 N4 68.8(3) . . . . ?
C76 K1 N3 N4 -66.3(4) . . . . ?
C16 K1 N3 N4 -155.1(3) 2_665 . . . ?
C74 K1 N3 N4 -10.7(5) . . . . ?
N4 K1 N3 Sm1 -65.3(3) . . . . ?
N2 K1 N3 Sm1 28.26(14) . . . . ?
C7 K1 N3 Sm1 45.05(18) . . . . ?
C72 K1 N3 Sm1 -104.6(18) . . . . ?
C64 K1 N3 Sm1 -101.4(2) . . . . ?
C71 K1 N3 Sm1 -152.1(3) . . . . ?
C73 K1 N3 Sm1 -56.3(4) . . . . ?
N1 K1 N3 Sm1 3.50(14) . . . . ?
C76 K1 N3 Sm1 -131.7(3) . . . . ?
C16 K1 N3 Sm1 139.6(2) 2_665 . . . ?
C74 K1 N3 Sm1 -76.0(3) . . . . ?
C65 C64 N4 N3 178.3(5) . . . . ?
P5 C64 N4 N3 -0.9(6) . . . . ?
K1 C64 N4 N3 -83.2(4) . . . . ?
C65 C64 N4 Sm1 41.6(17) . . . . ?
P5 C64 N4 Sm1 -137.5(13) . . . . ?
K1 C64 N4 Sm1 140.2(15) . . . . ?
C65 C64 N4 K1 -98.6(5) . . . . ?
P5 C64 N4 K1 82.3(3) . . . . ?
C63 N3 N4 C64 0.9(7) . . . . ?
Sm1 N3 N4 C64 -169.0(5) . . . . ?
K1 N3 N4 C64 84.3(4) . . . . ?
C63 N3 N4 Sm1 169.9(5) . . . . ?
K1 N3 N4 Sm1 -106.73(13) . . . . ?
C63 N3 N4 K1 -83.4(5) . . . . ?
Sm1 N3 N4 K1 106.73(13) . . . . ?
N2 K1 N4 C64 172.7(4) . . . . ?
C7 K1 N4 C64 178.7(4) . . . . ?
N3 K1 N4 C64 -112.8(5) . . . . ?
C72 K1 N4 C64 56.8(6) . . . . ?
C71 K1 N4 C64 15.1(5) . . . . ?
C73 K1 N4 C64 72.8(4) . . . . ?
N1 K1 N4 C64 145.8(4) . . . . ?
C76 K1 N4 C64 14.6(4) . . . . ?
C16 K1 N4 C64 -85.0(4) 2_665 . . . ?
C74 K1 N4 C64 58.7(4) . . . . ?
N2 K1 N4 N3 -74.5(3) . . . . ?
C7 K1 N4 N3 -68.5(3) . . . . ?
C72 K1 N4 N3 169.6(5) . . . . ?
C64 K1 N4 N3 112.8(5) . . . . ?
C71 K1 N4 N3 127.9(4) . . . . ?
C73 K1 N4 N3 -174.5(3) . . . . ?
N1 K1 N4 N3 -101.4(3) . . . . ?
C76 K1 N4 N3 127.4(3) . . . . ?
C16 K1 N4 N3 27.8(4) 2_665 . . . ?
C74 K1 N4 N3 171.4(4) . . . . ?
N2 K1 N4 Sm1 3.14(14) . . . . ?
C7 K1 N4 Sm1 9.2(2) . . . . ?
N3 K1 N4 Sm1 77.7(3) . . . . ?
C72 K1 N4 Sm1 -112.7(4) . . . . ?
C64 K1 N4 Sm1 -169.6(4) . . . . ?
C71 K1 N4 Sm1 -154.4(3) . . . . ?
C73 K1 N4 Sm1 -96.8(3) . . . . ?
N1 K1 N4 Sm1 -23.71(15) . . . . ?
C76 K1 N4 Sm1 -154.9(2) . . . . ?
C16 K1 N4 Sm1 105.5(2) 2_665 . . . ?
C74 K1 N4 Sm1 -110.9(3) . . . . ?
C48 C49 N5 N6 -179.5(5) . . . . ?
P4 C49 N5 N6 1.6(7) . . . . ?
K2 C49 N5 N6 -89.8(5) . . . . ?
C48 C49 N5 Sm1 14(3) . . . . ?
P4 C49 N5 Sm1 -165(3) . . . . ?
K2 C49 N5 Sm1 104(3) . . . . ?
C48 C49 N5 K2 -89.7(6) . . . . ?
P4 C49 N5 K2 91.4(4) . . . . ?
N8 K2 N5 C49 174.5(5) . . . . ?
C35 K2 N5 C49 179.4(5) . . . . ?
N7 K2 N5 C49 146.2(5) . . . . ?
C26 K2 N5 C49 81.6(8) 3_745 . . . ?
C27 K2 N5 C49 88.1(10) 3_745 . . . ?
C69 K2 N5 C49 -97.6(5) 3_745 . . . ?
C25 K2 N5 C49 58.5(8) 3_745 . . . ?
C28 K2 N5 C49 46.5(16) 3_745 . . . ?
C48 K2 N5 C49 32.8(4) . . . . ?
C24 K2 N5 C49 34.7(9) 3_745 . . . ?
N8 K2 N5 N6 -72.9(3) . . . . ?
C49 K2 N5 N6 112.6(6) . . . . ?
C35 K2 N5 N6 -68.0(3) . . . . ?
N7 K2 N5 N6 -101.2(3) . . . . ?
C26 K2 N5 N6 -165.8(7) 3_745 . . . ?
C27 K2 N5 N6 -159.3(9) 3_745 . . . ?
C69 K2 N5 N6 15.0(4) 3_745 . . . ?
C25 K2 N5 N6 171.1(7) 3_745 . . . ?
C28 K2 N5 N6 159.2(16) 3_745 . . . ?
C48 K2 N5 N6 145.4(4) . . . . ?
C24 K2 N5 N6 147.3(8) 3_745 . . . ?
N8 K2 N5 Sm1 4.04(17) . . . . ?
C49 K2 N5 Sm1 -170.4(5) . . . . ?
C35 K2 N5 Sm1 9.0(2) . . . . ?
N7 K2 N5 Sm1 -24.21(16) . . . . ?
C26 K2 N5 Sm1 -88.9(7) 3_745 . . . ?
C27 K2 N5 Sm1 -82.3(9) 3_745 . . . ?
C69 K2 N5 Sm1 91.9(3) 3_745 . . . ?
C25 K2 N5 Sm1 -111.9(6) 3_745 . . . ?
C28 K2 N5 Sm1 -123.9(16) 3_745 . . . ?
C48 K2 N5 Sm1 -137.6(3) . . . . ?
C24 K2 N5 Sm1 -135.7(7) 3_745 . . . ?
C51 C50 N6 N5 -176.2(7) . . . . ?
P4 C50 N6 N5 2.5(7) . . . . ?
C51 C50 N6 Sm1 -31(4) . . . . ?
P4 C50 N6 Sm1 147(3) . . . . ?
C49 N5 N6 C50 -2.7(8) . . . . ?
Sm1 N5 N6 C50 175.1(5) . . . . ?
K2 N5 N6 C50 -76.5(5) . . . . ?
C49 N5 N6 Sm1 -177.7(5) . . . . ?
K2 N5 N6 Sm1 108.48(16) . . . . ?
C37 C36 N7 N8 -178.3(5) . . . . ?
P3 C36 N7 N8 -1.9(7) . . . . ?
K2 C36 N7 N8 65.1(4) . . . . ?
C37 C36 N7 Sm1 -70(2) . . . . ?
P3 C36 N7 Sm1 107(2) . . . . ?
K2 C36 N7 Sm1 174(2) . . . . ?
C37 C36 N7 K2 116.6(5) . . . . ?
P3 C36 N7 K2 -67.0(4) . . . . ?
N8 K2 N7 C36 114.7(5) . . . . ?
C49 K2 N7 C36 -145.0(4) . . . . ?
N5 K2 N7 C36 -158.8(4) . . . . ?
C35 K2 N7 C36 78.1(4) . . . . ?
C26 K2 N7 C36 -30.1(7) 3_745 . . . ?
C27 K2 N7 C36 -9.2(8) 3_745 . . . ?
C69 K2 N7 C36 112.6(4) 3_745 . . . ?
C25 K2 N7 C36 -51.5(7) 3_745 . . . ?
C28 K2 N7 C36 -7.2(9) 3_745 . . . ?
C48 K2 N7 C36 -119.8(4) . . . . ?
C24 K2 N7 C36 -55.0(8) 3_745 . . . ?
C49 K2 N7 N8 100.3(3) . . . . ?
N5 K2 N7 N8 86.5(3) . . . . ?
C35 K2 N7 N8 -36.6(3) . . . . ?
C26 K2 N7 N8 -144.9(7) 3_745 . . . ?
C27 K2 N7 N8 -124.0(7) 3_745 . . . ?
C69 K2 N7 N8 -2.1(4) 3_745 . . . ?
C25 K2 N7 N8 -166.2(6) 3_745 . . . ?
C28 K2 N7 N8 -121.9(8) 3_745 . . . ?
C48 K2 N7 N8 125.5(3) . . . . ?
C24 K2 N7 N8 -169.8(7) 3_745 . . . ?
N8 K2 N7 Sm1 -63.8(3) . . . . ?
C49 K2 N7 Sm1 36.4(2) . . . . ?
N5 K2 N7 Sm1 22.67(15) . . . . ?
C35 K2 N7 Sm1 -100.4(3) . . . . ?
C26 K2 N7 Sm1 151.3(6) 3_745 . . . ?
C27 K2 N7 Sm1 172.2(7) 3_745 . . . ?
C69 K2 N7 Sm1 -66.0(3) 3_745 . . . ?
C25 K2 N7 Sm1 130.0(6) 3_745 . . . ?
C28 K2 N7 Sm1 174.2(8) 3_745 . . . ?
C48 K2 N7 Sm1 61.63(17) . . . . ?
C24 K2 N7 Sm1 126.4(7) 3_745 . . . ?
C34 C35 N8 N7 174.8(6) . . . . ?
P3 C35 N8 N7 -2.8(7) . . . . ?
K2 C35 N8 N7 -85.0(4) . . . . ?
C34 C35 N8 Sm1 55(2) . . . . ?
P3 C35 N8 Sm1 -122.3(16) . . . . ?
K2 C35 N8 Sm1 155.6(17) . . . . ?
C34 C35 N8 K2 -100.2(6) . . . . ?
P3 C35 N8 K2 82.1(4) . . . . ?
C36 N7 N8 C35 3.0(7) . . . . ?
Sm1 N7 N8 C35 -164.5(5) . . . . ?
K2 N7 N8 C35 81.6(4) . . . . ?
C36 N7 N8 Sm1 167.5(5) . . . . ?
K2 N7 N8 Sm1 -113.96(15) . . . . ?
C36 N7 N8 K2 -78.6(5) . . . . ?
Sm1 N7 N8 K2 113.96(15) . . . . ?
C49 K2 N8 C35 170.6(5) . . . . ?
N5 K2 N8 C35 168.2(5) . . . . ?
N7 K2 N8 C35 -112.9(6) . . . . ?
C26 K2 N8 C35 -76.0(7) 3_745 . . . ?
C27 K2 N8 C35 -51.1(8) 3_745 . . . ?
C69 K2 N8 C35 65.2(5) 3_745 . . . ?
C25 K2 N8 C35 -96.9(8) 3_745 . . . ?
C28 K2 N8 C35 -37.5(10) 3_745 . . . ?
C48 K2 N8 C35 -166.8(4) . . . . ?
C24 K2 N8 C35 -97.7(10) 3_745 . . . ?
C49 K2 N8 N7 -76.5(3) . . . . ?
N5 K2 N8 N7 -78.8(3) . . . . ?
C35 K2 N8 N7 112.9(6) . . . . ?
C26 K2 N8 N7 36.9(7) 3_745 . . . ?
C27 K2 N8 N7 61.8(7) 3_745 . . . ?
C69 K2 N8 N7 178.1(3) 3_745 . . . ?
C25 K2 N8 N7 16.0(7) 3_745 . . . ?
C28 K2 N8 N7 75.4(9) 3_745 . . . ?
C48 K2 N8 N7 -53.9(3) . . . . ?
C24 K2 N8 N7 15.2(10) 3_745 . . . ?
C49 K2 N8 Sm1 -1.7(2) . . . . ?
N5 K2 N8 Sm1 -4.08(17) . . . . ?
C35 K2 N8 Sm1 -172.3(6) . . . . ?
N7 K2 N8 Sm1 74.8(3) . . . . ?
C26 K2 N8 Sm1 111.7(6) 3_745 . . . ?
C27 K2 N8 Sm1 136.6(7) 3_745 . . . ?
C69 K2 N8 Sm1 -107.1(2) 3_745 . . . ?
C25 K2 N8 Sm1 90.8(7) 3_745 . . . ?
C28 K2 N8 Sm1 150.2(9) 3_745 . . . ?
C48 K2 N8 Sm1 20.9(2) . . . . ?
C24 K2 N8 Sm1 90.0(9) 3_745 . . . ?
C23 C22 N9 N10 176.4(5) . . . . ?
P2 C22 N9 N10 -1.2(7) . . . . ?
C23 C22 N9 Sm1 11(7) . . . . ?
P2 C22 N9 Sm1 -167(6) . . . . ?
C20 C21 N10 N9 178.3(5) . . . . ?
P2 C21 N10 N9 -1.9(7) . . . . ?
C20 C21 N10 Sm1 3(3) . . . . ?
P2 C21 N10 Sm1 -177(2) . . . . ?
C22 N9 N10 C21 2.0(7) . . . . ?
Sm1 N9 N10 C21 -179.0(5) . . . . ?
C22 N9 N10 Sm1 -179.0(5) . . . . ?
N2 C7 P1 C8 0.0(5) . . . . ?
C6 C7 P1 C8 177.7(6) . . . . ?
K1 C7 P1 C8 72.0(3) . . . . ?
N2 C7 P1 K1 -72.0(4) . . . . ?
C6 C7 P1 K1 105.7(6) . . . . ?
N1 C8 P1 C7 0.0(6) . . . . ?
C9 C8 P1 C7 179.1(7) . . . . ?
K1 C8 P1 C7 -59.1(2) . . . . ?
N1 C8 P1 K1 59.1(5) . . . . ?
C9 C8 P1 K1 -121.8(7) . . . . ?
N4 K1 P1 C7 57.9(3) . . . . ?
N2 K1 P1 C7 33.5(3) . . . . ?
N3 K1 P1 C7 30.8(3) . . . . ?
C72 K1 P1 C7 -155.6(3) . . . . ?
C64 K1 P1 C7 72.1(3) . . . . ?
C71 K1 P1 C7 -147.9(3) . . . . ?
C73 K1 P1 C7 179.0(4) . . . . ?
N1 K1 P1 C7 68.6(3) . . . . ?
C76 K1 P1 C7 -165.6(3) . . . . ?
C16 K1 P1 C7 -68.0(3) 2_665 . . . ?
C74 K1 P1 C7 162.3(3) . . . . ?
N4 K1 P1 C8 -38.3(3) . . . . ?
N2 K1 P1 C8 -62.7(3) . . . . ?
C7 K1 P1 C8 -96.2(3) . . . . ?
N3 K1 P1 C8 -65.4(3) . . . . ?
C72 K1 P1 C8 108.2(3) . . . . ?
C64 K1 P1 C8 -24.1(3) . . . . ?
C71 K1 P1 C8 116.0(3) . . . . ?
C73 K1 P1 C8 82.8(4) . . . . ?
N1 K1 P1 C8 -27.6(3) . . . . ?
C76 K1 P1 C8 98.2(3) . . . . ?
C16 K1 P1 C8 -164.2(3) 2_665 . . . ?
C74 K1 P1 C8 66.1(3) . . . . ?
N9 C22 P2 C21 0.2(5) . . . . ?
C23 C22 P2 C21 -177.3(6) . . . . ?
N10 C21 P2 C22 0.9(5) . . . . ?
C20 C21 P2 C22 -179.2(6) . . . . ?
N7 C36 P3 C35 0.3(5) . . . . ?
C37 C36 P3 C35 176.3(6) . . . . ?
K2 C36 P3 C35 -60.8(2) . . . . ?
N7 C36 P3 K2 61.1(5) . . . . ?
C37 C36 P3 K2 -122.9(6) . . . . ?
N8 C35 P3 C36 1.5(5) . . . . ?
C34 C35 P3 C36 -176.0(6) . . . . ?
K2 C35 P3 C36 72.0(3) . . . . ?
N8 C35 P3 K2 -70.5(4) . . . . ?
C34 C35 P3 K2 112.1(7) . . . . ?
N8 K2 P3 C36 -62.7(3) . . . . ?
C49 K2 P3 C36 -27.6(3) . . . . ?
N5 K2 P3 C36 -39.5(3) . . . . ?
C35 K2 P3 C36 -95.7(3) . . . . ?
N7 K2 P3 C36 -27.6(3) . . . . ?
C26 K2 P3 C36 78.9(5) 3_745 . . . ?
C27 K2 P3 C36 104.4(7) 3_745 . . . ?
C69 K2 P3 C36 -146.6(3) 3_745 . . . ?
C25 K2 P3 C36 70.3(4) 3_745 . . . ?
C28 K2 P3 C36 117.8(7) 3_745 . . . ?
C48 K2 P3 C36 1.5(3) . . . . ?
C24 K2 P3 C36 84.7(5) 3_745 . . . ?
N8 K2 P3 C35 32.9(3) . . . . ?
C49 K2 P3 C35 68.1(3) . . . . ?
N5 K2 P3 C35 56.2(3) . . . . ?
N7 K2 P3 C35 68.1(3) . . . . ?
C26 K2 P3 C35 174.6(5) 3_745 . . . ?
C27 K2 P3 C35 -159.9(7) 3_745 . . . ?
C69 K2 P3 C35 -51.0(3) 3_745 . . . ?
C25 K2 P3 C35 166.0(4) 3_745 . . . ?
C28 K2 P3 C35 -146.5(7) 3_745 . . . ?
C48 K2 P3 C35 97.2(3) . . . . ?
C24 K2 P3 C35 -179.7(5) 3_745 . . . ?
N5 C49 P4 C50 -0.2(5) . . . . ?
C48 C49 P4 C50 -178.9(6) . . . . ?
K2 C49 P4 C50 83.6(3) . . . . ?
N5 C49 P4 K2 -83.8(5) . . . . ?
C48 C49 P4 K2 97.5(6) . . . . ?
N6 C50 P4 C49 -1.3(5) . . . . ?
C51 C50 P4 C49 177.4(8) . . . . ?
N6 C50 P4 K2 55.8(5) . . . . ?
C51 C50 P4 K2 -125.5(7) . . . . ?
N8 K2 P4 C49 63.5(3) . . . . ?
N5 K2 P4 C49 34.0(3) . . . . ?
C35 K2 P4 C49 79.4(3) . . . . ?
N7 K2 P4 C49 39.2(3) . . . . ?
C26 K2 P4 C49 -58.3(4) 3_745 . . . ?
C27 K2 P4 C49 -89.1(10) 3_745 . . . ?
C69 K2 P4 C49 157.1(3) 3_745 . . . ?
C25 K2 P4 C49 -63.7(4) 3_745 . . . ?
C28 K2 P4 C49 -114.2(9) 3_745 . . . ?
C48 K2 P4 C49 -26.4(3) . . . . ?
C24 K2 P4 C49 -85.1(6) 3_745 . . . ?
N8 K2 P4 C50 -27.5(3) . . . . ?
C49 K2 P4 C50 -91.0(4) . . . . ?
N5 K2 P4 C50 -57.0(3) . . . . ?
C35 K2 P4 C50 -11.6(3) . . . . ?
N7 K2 P4 C50 -51.8(3) . . . . ?
C26 K2 P4 C50 -149.3(4) 3_745 . . . ?
C27 K2 P4 C50 179.9(10) 3_745 . . . ?
C69 K2 P4 C50 66.1(3) 3_745 . . . ?
C25 K2 P4 C50 -154.7(4) 3_745 . . . ?
C28 K2 P4 C50 154.8(9) 3_745 . . . ?
C48 K2 P4 C50 -117.4(3) . . . . ?
C24 K2 P4 C50 -176.1(6) 3_745 . . . ?
N4 C64 P5 C63 0.5(5) . . . . ?
C65 C64 P5 C63 -178.6(6) . . . . ?
K1 C64 P5 C63 67.6(2) . . . . ?
N4 C64 P5 K1 -67.0(4) . . . . ?
C65 C64 P5 K1 113.9(6) . . . . ?
N3 C63 P5 C64 0.0(5) . . . . ?
C62 C63 P5 C64 178.2(6) . . . . ?
K1 C63 P5 C64 -58.5(2) . . . . ?
N3 C63 P5 K1 58.4(4) . . . . ?
C62 C63 P5 K1 -123.3(6) . . . . ?
N4 K1 P5 C64 33.1(3) . . . . ?
N2 K1 P5 C64 62.3(3) . . . . ?
C7 K1 P5 C64 80.5(3) . . . . ?
N3 K1 P5 C64 69.9(3) . . . . ?
C72 K1 P5 C64 -102.9(4) . . . . ?
C71 K1 P5 C64 -114.6(3) . . . . ?
C73 K1 P5 C64 -70.9(4) . . . . ?
N1 K1 P5 C64 36.5(3) . . . . ?
C76 K1 P5 C64 -100.7(3) . . . . ?
C16 K1 P5 C64 171.2(3) 2_665 . . . ?
C74 K1 P5 C64 -62.1(3) . . . . ?
N4 K1 P5 C63 -65.4(3) . . . . ?
N2 K1 P5 C63 -36.2(2) . . . . ?
C7 K1 P5 C63 -18.0(3) . . . . ?
N3 K1 P5 C63 -28.6(3) . . . . ?
C72 K1 P5 C63 158.6(4) . . . . ?
C64 K1 P5 C63 -98.5(3) . . . . ?
C71 K1 P5 C63 146.9(3) . . . . ?
C73 K1 P5 C63 -169.4(3) . . . . ?
N1 K1 P5 C63 -62.0(2) . . . . ?
C76 K1 P5 C63 160.8(3) . . . . ?
C16 K1 P5 C63 72.7(3) 2_665 . . . ?
C74 K1 P5 C63 -160.6(3) . . . . ?
C21 N10 Sm1 N2 -45(2) . . . . ?
N9 N10 Sm1 N2 139.8(3) . . . . ?
C21 N10 Sm1 N5 99(2) . . . . ?
N9 N10 Sm1 N5 -76.1(4) . . . . ?
C21 N10 Sm1 N9 175(3) . . . . ?
C21 N10 Sm1 N4 -125(2) . . . . ?
N9 N10 Sm1 N4 59.7(3) . . . . ?
C21 N10 Sm1 N6 131(2) . . . . ?
N9 N10 Sm1 N6 -44.2(4) . . . . ?
C21 N10 Sm1 N8 69(2) . . . . ?
N9 N10 Sm1 N8 -106.6(3) . . . . ?
C21 N10 Sm1 N1 -43(2) . . . . ?
N9 N10 Sm1 N1 141.6(3) . . . . ?
C21 N10 Sm1 N7 40(2) . . . . ?
N9 N10 Sm1 N7 -135.5(3) . . . . ?
C21 N10 Sm1 N3 -135(2) . . . . ?
N9 N10 Sm1 N3 49.9(3) . . . . ?
C21 N10 Sm1 K1 -87(2) . . . . ?
N9 N10 Sm1 K1 97.2(3) . . . . ?
C7 N2 Sm1 N10 158.8(18) . . . . ?
N1 N2 Sm1 N10 3.5(4) . . . . ?
K1 N2 Sm1 N10 -80.7(2) . . . . ?
C7 N2 Sm1 N5 -1.9(19) . . . . ?
N1 N2 Sm1 N5 -157.1(3) . . . . ?
K1 N2 Sm1 N5 118.71(18) . . . . ?
C7 N2 Sm1 N9 -169.9(18) . . . . ?
N1 N2 Sm1 N9 34.9(4) . . . . ?
K1 N2 Sm1 N9 -49.3(3) . . . . ?
C7 N2 Sm1 N4 -117.1(19) . . . . ?
N1 N2 Sm1 N4 87.7(3) . . . . ?
K1 N2 Sm1 N4 3.46(16) . . . . ?
C7 N2 Sm1 N6 -17.4(19) . . . . ?
N1 N2 Sm1 N6 -172.6(3) . . . . ?
K1 N2 Sm1 N6 103.2(2) . . . . ?
C7 N2 Sm1 N8 73.9(19) . . . . ?
N1 N2 Sm1 N8 -81.3(3) . . . . ?
K1 N2 Sm1 N8 -165.55(16) . . . . ?
C7 N2 Sm1 N1 155(2) . . . . ?
K1 N2 Sm1 N1 -84.2(3) . . . . ?
C7 N2 Sm1 N7 75.5(19) . . . . ?
N1 N2 Sm1 N7 -79.7(3) . . . . ?
K1 N2 Sm1 N7 -163.87(18) . . . . ?
C7 N2 Sm1 N3 -86.6(19) . . . . ?
N1 N2 Sm1 N3 118.1(3) . . . . ?
K1 N2 Sm1 N3 33.95(16) . . . . ?
C7 N2 Sm1 K1 -120.6(19) . . . . ?
N1 N2 Sm1 K1 84.2(3) . . . . ?
C49 N5 Sm1 N10 -135(3) . . . . ?
N6 N5 Sm1 N10 58.0(5) . . . . ?
K2 N5 Sm1 N10 -34.2(4) . . . . ?
C49 N5 Sm1 N2 14(3) . . . . ?
N6 N5 Sm1 N2 -153.0(3) . . . . ?
K2 N5 Sm1 N2 114.83(19) . . . . ?
C49 N5 Sm1 N9 -176(3) . . . . ?
N6 N5 Sm1 N9 17.0(4) . . . . ?
K2 N5 Sm1 N9 -75.2(3) . . . . ?
C49 N5 Sm1 N4 95(3) . . . . ?
N6 N5 Sm1 N4 -71.7(3) . . . . ?
K2 N5 Sm1 N4 -163.80(16) . . . . ?
C49 N5 Sm1 N6 167(3) . . . . ?
K2 N5 Sm1 N6 -92.1(3) . . . . ?
C49 N5 Sm1 N8 -105(3) . . . . ?
N6 N5 Sm1 N8 87.8(3) . . . . ?
K2 N5 Sm1 N8 -4.35(18) . . . . ?
C49 N5 Sm1 N1 1(3) . . . . ?
N6 N5 Sm1 N1 -166.3(3) . . . . ?
K2 N5 Sm1 N1 101.6(2) . . . . ?
C49 N5 Sm1 N7 -74(3) . . . . ?
N6 N5 Sm1 N7 119.5(3) . . . . ?
K2 N5 Sm1 N7 27.34(18) . . . . ?
C49 N5 Sm1 N3 91(3) . . . . ?
N6 N5 Sm1 N3 -76.0(3) . . . . ?
K2 N5 Sm1 N3 -168.11(19) . . . . ?
C49 N5 Sm1 K1 52(3) . . . . ?
N6 N5 Sm1 K1 -115.1(3) . . . . ?
K2 N5 Sm1 K1 152.73(12) . . . . ?
C22 N9 Sm1 N10 166(7) . . . . ?
C22 N9 Sm1 N2 105(7) . . . . ?
N10 N9 Sm1 N2 -60.5(4) . . . . ?
C22 N9 Sm1 N5 -59(7) . . . . ?
N10 N9 Sm1 N5 135.0(3) . . . . ?
C22 N9 Sm1 N4 50(7) . . . . ?
N10 N9 Sm1 N4 -115.8(3) . . . . ?
C22 N9 Sm1 N6 -50(7) . . . . ?
N10 N9 Sm1 N6 143.8(3) . . . . ?
C22 N9 Sm1 N8 -127(7) . . . . ?
N10 N9 Sm1 N8 67.0(3) . . . . ?
C22 N9 Sm1 N1 124(7) . . . . ?
N10 N9 Sm1 N1 -42.0(3) . . . . ?
C22 N9 Sm1 N7 -147(7) . . . . ?
N10 N9 Sm1 N7 47.1(3) . . . . ?
C22 N9 Sm1 N3 29(7) . . . . ?
N10 N9 Sm1 N3 -137.1(3) . . . . ?
C22 N9 Sm1 K1 74(7) . . . . ?
N10 N9 Sm1 K1 -92.2(3) . . . . ?
C64 N4 Sm1 N10 -22.9(15) . . . . ?
N3 N4 Sm1 N10 -162.7(3) . . . . ?
K1 N4 Sm1 N10 115.56(19) . . . . ?
C64 N4 Sm1 N2 -142.0(15) . . . . ?
N3 N4 Sm1 N2 78.3(3) . . . . ?
K1 N4 Sm1 N2 -3.52(16) . . . . ?
C64 N4 Sm1 N5 131.2(14) . . . . ?
N3 N4 Sm1 N5 -8.5(3) . . . . ?
K1 N4 Sm1 N5 -90.3(2) . . . . ?
C64 N4 Sm1 N9 5.3(14) . . . . ?
N3 N4 Sm1 N9 -134.5(3) . . . . ?
K1 N4 Sm1 N9 143.8(2) . . . . ?
C64 N4 Sm1 N6 100.8(15) . . . . ?
N3 N4 Sm1 N6 -38.9(3) . . . . ?
K1 N4 Sm1 N6 -120.69(18) . . . . ?
C64 N4 Sm1 N8 12.6(17) . . . . ?
N3 N4 Sm1 N8 -127.2(4) . . . . ?
K1 N4 Sm1 N8 151.0(4) . . . . ?
C64 N4 Sm1 N1 -110.6(15) . . . . ?
N3 N4 Sm1 N1 109.6(3) . . . . ?
K1 N4 Sm1 N1 27.84(17) . . . . ?
C64 N4 Sm1 N7 -90.8(16) . . . . ?
N3 N4 Sm1 N7 129.4(6) . . . . ?
K1 N4 Sm1 N7 47.6(6) . . . . ?
C64 N4 Sm1 N3 139.8(16) . . . . ?
K1 N4 Sm1 N3 -81.8(3) . . . . ?
C64 N4 Sm1 K1 -138.5(15) . . . . ?
N3 N4 Sm1 K1 81.8(3) . . . . ?
C50 N6 Sm1 N10 68(3) . . . . ?
N5 N6 Sm1 N10 -145.0(3) . . . . ?
C50 N6 Sm1 N2 -116(3) . . . . ?
N5 N6 Sm1 N2 31.0(4) . . . . ?
C50 N6 Sm1 N5 -147(3) . . . . ?
C50 N6 Sm1 N9 47(3) . . . . ?
N5 N6 Sm1 N9 -166.8(3) . . . . ?
C50 N6 Sm1 N4 -28(3) . . . . ?
N5 N6 Sm1 N4 118.4(3) . . . . ?
C50 N6 Sm1 N8 128(3) . . . . ?
N5 N6 Sm1 N8 -85.1(3) . . . . ?
C50 N6 Sm1 N1 -123(3) . . . . ?
N5 N6 Sm1 N1 23.6(5) . . . . ?
C50 N6 Sm1 N7 155(3) . . . . ?
N5 N6 Sm1 N7 -58.4(3) . . . . ?
C50 N6 Sm1 N3 -47(3) . . . . ?
N5 N6 Sm1 N3 99.4(3) . . . . ?
C50 N6 Sm1 K1 -68(3) . . . . ?
N5 N6 Sm1 K1 78.5(3) . . . . ?
C35 N8 Sm1 N10 13.9(17) . . . . ?
N7 N8 Sm1 N10 -110.4(4) . . . . ?
K2 N8 Sm1 N10 167.5(3) . . . . ?
C35 N8 Sm1 N2 127.5(17) . . . . ?
N7 N8 Sm1 N2 3.3(4) . . . . ?
K2 N8 Sm1 N2 -78.9(2) . . . . ?
C35 N8 Sm1 N5 -149.0(18) . . . . ?
N7 N8 Sm1 N5 86.8(3) . . . . ?
K2 N8 Sm1 N5 4.6(2) . . . . ?
C35 N8 Sm1 N9 -16.5(18) . . . . ?
N7 N8 Sm1 N9 -140.8(3) . . . . ?
K2 N8 Sm1 N9 137.1(2) . . . . ?
C35 N8 Sm1 N4 -24(2) . . . . ?
N7 N8 Sm1 N4 -147.8(4) . . . . ?
K2 N8 Sm1 N4 130.1(3) . . . . ?
C35 N8 Sm1 N6 -116.8(18) . . . . ?
N7 N8 Sm1 N6 118.9(3) . . . . ?
K2 N8 Sm1 N6 36.8(2) . . . . ?
C35 N8 Sm1 N1 94.7(18) . . . . ?
N7 N8 Sm1 N1 -29.6(4) . . . . ?
K2 N8 Sm1 N1 -111.7(2) . . . . ?
C35 N8 Sm1 N7 124.2(19) . . . . ?
K2 N8 Sm1 N7 -82.2(3) . . . . ?
C35 N8 Sm1 N3 -105.7(18) . . . . ?
N7 N8 Sm1 N3 130.1(4) . . . . ?
K2 N8 Sm1 N3 47.9(5) . . . . ?
C35 N8 Sm1 K1 102.3(17) . . . . ?
N7 N8 Sm1 K1 -21.9(5) . . . . ?
K2 N8 Sm1 K1 -104.1(3) . . . . ?
C8 N1 Sm1 N10 54(4) . . . . ?
N2 N1 Sm1 N10 -176.9(3) . . . . ?
K1 N1 Sm1 N10 -113.41(17) . . . . ?
C8 N1 Sm1 N2 -129(4) . . . . ?
K1 N1 Sm1 N2 63.5(3) . . . . ?
C8 N1 Sm1 N5 -103(4) . . . . ?
N2 N1 Sm1 N5 26.4(4) . . . . ?
K1 N1 Sm1 N5 89.87(19) . . . . ?
C8 N1 Sm1 N9 75(4) . . . . ?
N2 N1 Sm1 N9 -156.3(3) . . . . ?
K1 N1 Sm1 N9 -92.84(17) . . . . ?
C8 N1 Sm1 N4 143(4) . . . . ?
N2 N1 Sm1 N4 -87.8(3) . . . . ?
K1 N1 Sm1 N4 -24.36(15) . . . . ?
C8 N1 Sm1 N6 -116(4) . . . . ?
N2 N1 Sm1 N6 12.6(5) . . . . ?
K1 N1 Sm1 N6 76.1(3) . . . . ?
C8 N1 Sm1 N8 -17(4) . . . . ?
N2 N1 Sm1 N8 112.5(3) . . . . ?
K1 N1 Sm1 N8 175.96(14) . . . . ?
C8 N1 Sm1 N7 -31(4) . . . . ?
N2 N1 Sm1 N7 97.7(3) . . . . ?
K1 N1 Sm1 N7 161.15(17) . . . . ?
C8 N1 Sm1 N3 172(4) . . . . ?
N2 N1 Sm1 N3 -59.4(3) . . . . ?
K1 N1 Sm1 N3 4.10(16) . . . . ?
C8 N1 Sm1 K1 168(4) . . . . ?
N2 N1 Sm1 K1 -63.5(3) . . . . ?
C36 N7 Sm1 N10 -49(2) . . . . ?
N8 N7 Sm1 N10 63.9(3) . . . . ?
K2 N7 Sm1 N10 124.55(19) . . . . ?
C36 N7 Sm1 N2 70(2) . . . . ?
N8 N7 Sm1 N2 -177.1(3) . . . . ?
K2 N7 Sm1 N2 -116.53(17) . . . . ?
C36 N7 Sm1 N5 161(2) . . . . ?
N8 N7 Sm1 N5 -86.1(3) . . . . ?
K2 N7 Sm1 N5 -25.49(16) . . . . ?
C36 N7 Sm1 N9 -72(2) . . . . ?
N8 N7 Sm1 N9 41.3(4) . . . . ?
K2 N7 Sm1 N9 101.85(18) . . . . ?
C36 N7 Sm1 N4 19(3) . . . . ?
N8 N7 Sm1 N4 132.4(6) . . . . ?
K2 N7 Sm1 N4 -167.0(5) . . . . ?
C36 N7 Sm1 N6 -172(2) . . . . ?
N8 N7 Sm1 N6 -59.1(3) . . . . ?
K2 N7 Sm1 N6 1.52(19) . . . . ?
C36 N7 Sm1 N8 -113(2) . . . . ?
K2 N7 Sm1 N8 60.6(3) . . . . ?
C36 N7 Sm1 N1 39(2) . . . . ?
N8 N7 Sm1 N1 152.1(3) . . . . ?
K2 N7 Sm1 N1 -147.29(18) . . . . ?
C36 N7 Sm1 N3 119(2) . . . . ?
N8 N7 Sm1 N3 -128.2(4) . . . . ?
K2 N7 Sm1 N3 -67.6(5) . . . . ?
C36 N7 Sm1 K1 57(2) . . . . ?
N8 N7 Sm1 K1 169.5(3) . . . . ?
K2 N7 Sm1 K1 -129.90(12) . . . . ?
C63 N3 Sm1 N10 -93(3) . . . . ?
N4 N3 Sm1 N10 19.6(4) . . . . ?
K1 N3 Sm1 N10 84.4(2) . . . . ?
C63 N3 Sm1 N2 152(3) . . . . ?
N4 N3 Sm1 N2 -96.1(3) . . . . ?
K1 N3 Sm1 N2 -31.31(16) . . . . ?
C63 N3 Sm1 N5 60(3) . . . . ?
N4 N3 Sm1 N5 172.3(3) . . . . ?
K1 N3 Sm1 N5 -122.97(17) . . . . ?
C63 N3 Sm1 N9 -69(3) . . . . ?
N4 N3 Sm1 N9 43.4(3) . . . . ?
K1 N3 Sm1 N9 108.19(18) . . . . ?
C63 N3 Sm1 N4 -112(3) . . . . ?
K1 N3 Sm1 N4 64.8(3) . . . . ?
C63 N3 Sm1 N6 29(3) . . . . ?
N4 N3 Sm1 N6 141.2(3) . . . . ?
K1 N3 Sm1 N6 -154.01(19) . . . . ?
C63 N3 Sm1 N8 18(3) . . . . ?
N4 N3 Sm1 N8 130.1(4) . . . . ?
K1 N3 Sm1 N8 -165.1(3) . . . . ?
C63 N3 Sm1 N1 179(100) . . . . ?
N4 N3 Sm1 N1 -69.0(3) . . . . ?
K1 N3 Sm1 N1 -4.24(17) . . . . ?
C63 N3 Sm1 N7 101(3) . . . . ?
N4 N3 Sm1 N7 -146.7(4) . . . . ?
K1 N3 Sm1 N7 -81.9(4) . . . . ?
C63 N3 Sm1 K1 -177(3) . . . . ?
N4 N3 Sm1 K1 -64.8(3) . . . . ?
N4 K1 Sm1 N10 -69.2(2) . . . . ?
N2 K1 Sm1 N10 116.0(2) . . . . ?
C7 K1 Sm1 N10 121.6(2) . . . . ?
N3 K1 Sm1 N10 -113.9(2) . . . . ?
C72 K1 Sm1 N10 51.2(3) . . . . ?
C64 K1 Sm1 N10 -64.05(19) . . . . ?
C71 K1 Sm1 N10 9.2(7) . . . . ?
C73 K1 Sm1 N10 36.7(3) . . . . ?
N1 K1 Sm1 N10 71.9(2) . . . . ?
C76 K1 Sm1 N10 -28.5(3) . . . . ?
C16 K1 Sm1 N10 -162.0(2) 2_665 . . . ?
C74 K1 Sm1 N10 10.9(3) . . . . ?
N4 K1 Sm1 N2 174.7(2) . . . . ?
C7 K1 Sm1 N2 5.5(2) . . . . ?
N3 K1 Sm1 N2 130.1(2) . . . . ?
C72 K1 Sm1 N2 -64.9(3) . . . . ?
C64 K1 Sm1 N2 179.9(2) . . . . ?
C71 K1 Sm1 N2 -106.8(7) . . . . ?
C73 K1 Sm1 N2 -79.4(3) . . . . ?
N1 K1 Sm1 N2 -44.1(2) . . . . ?
C76 K1 Sm1 N2 -144.6(3) . . . . ?
C16 K1 Sm1 N2 82.0(3) 2_665 . . . ?
C74 K1 Sm1 N2 -105.1(4) . . . . ?
N4 K1 Sm1 N5 106.7(2) . . . . ?
N2 K1 Sm1 N5 -68.0(2) . . . . ?
C7 K1 Sm1 N5 -62.5(2) . . . . ?
N3 K1 Sm1 N5 62.1(2) . . . . ?
C72 K1 Sm1 N5 -132.9(3) . . . . ?
C64 K1 Sm1 N5 111.89(19) . . . . ?
C71 K1 Sm1 N5 -174.8(7) . . . . ?
C73 K1 Sm1 N5 -147.4(3) . . . . ?
N1 K1 Sm1 N5 -112.2(2) . . . . ?
C76 K1 Sm1 N5 147.4(3) . . . . ?
C16 K1 Sm1 N5 13.9(2) 2_665 . . . ?
C74 K1 Sm1 N5 -173.2(3) . . . . ?
N4 K1 Sm1 N9 -36.3(2) . . . . ?
N2 K1 Sm1 N9 149.0(2) . . . . ?
C7 K1 Sm1 N9 154.5(2) . . . . ?
N3 K1 Sm1 N9 -80.9(2) . . . . ?
C72 K1 Sm1 N9 84.1(3) . . . . ?
C64 K1 Sm1 N9 -31.11(19) . . . . ?
C71 K1 Sm1 N9 42.2(7) . . . . ?
C73 K1 Sm1 N9 69.6(3) . . . . ?
N1 K1 Sm1 N9 104.8(2) . . . . ?
C76 K1 Sm1 N9 4.4(3) . . . . ?
C16 K1 Sm1 N9 -129.1(2) 2_665 . . . ?
C74 K1 Sm1 N9 43.8(3) . . . . ?
N2 K1 Sm1 N4 -174.7(2) . . . . ?
C7 K1 Sm1 N4 -169.2(2) . . . . ?
N3 K1 Sm1 N4 -44.6(2) . . . . ?
C72 K1 Sm1 N4 120.4(3) . . . . ?
C64 K1 Sm1 N4 5.2(2) . . . . ?
C71 K1 Sm1 N4 78.5(7) . . . . ?
C73 K1 Sm1 N4 105.9(3) . . . . ?
N1 K1 Sm1 N4 141.1(2) . . . . ?
C76 K1 Sm1 N4 40.7(3) . . . . ?
C16 K1 Sm1 N4 -92.8(3) 2_665 . . . ?
C74 K1 Sm1 N4 80.1(4) . . . . ?
N4 K1 Sm1 N6 74.1(2) . . . . ?
N2 K1 Sm1 N6 -100.7(2) . . . . ?
C7 K1 Sm1 N6 -95.1(2) . . . . ?
N3 K1 Sm1 N6 29.4(2) . . . . ?
C72 K1 Sm1 N6 -165.5(3) . . . . ?
C64 K1 Sm1 N6 79.2(2) . . . . ?
C71 K1 Sm1 N6 152.5(7) . . . . ?
C73 K1 Sm1 N6 180.0(3) . . . . ?
N1 K1 Sm1 N6 -144.8(2) . . . . ?
C76 K1 Sm1 N6 114.8(3) . . . . ?
C16 K1 Sm1 N6 -18.7(3) 2_665 . . . ?
C74 K1 Sm1 N6 154.2(4) . . . . ?
N4 K1 Sm1 N8 -150.9(3) . . . . ?
N2 K1 Sm1 N8 34.3(3) . . . . ?
C7 K1 Sm1 N8 39.9(3) . . . . ?
N3 K1 Sm1 N8 164.4(3) . . . . ?
C72 K1 Sm1 N8 -30.5(4) . . . . ?
C64 K1 Sm1 N8 -145.8(3) . . . . ?
C71 K1 Sm1 N8 -72.5(7) . . . . ?
C73 K1 Sm1 N8 -45.0(4) . . . . ?
N1 K1 Sm1 N8 -9.8(3) . . . . ?
C76 K1 Sm1 N8 -110.2(4) . . . . ?
C16 K1 Sm1 N8 116.3(3) 2_665 . . . ?
C74 K1 Sm1 N8 -70.8(4) . . . . ?
N4 K1 Sm1 N1 -141.1(2) . . . . ?
N2 K1 Sm1 N1 44.1(2) . . . . ?
C7 K1 Sm1 N1 49.7(2) . . . . ?
N3 K1 Sm1 N1 174.2(2) . . . . ?
C72 K1 Sm1 N1 -20.7(3) . . . . ?
C64 K1 Sm1 N1 -136.0(2) . . . . ?
C71 K1 Sm1 N1 -62.7(7) . . . . ?
C73 K1 Sm1 N1 -35.2(3) . . . . ?
C76 K1 Sm1 N1 -100.4(3) . . . . ?
C16 K1 Sm1 N1 126.1(3) 2_665 . . . ?
C74 K1 Sm1 N1 -61.0(4) . . . . ?
N4 K1 Sm1 N7 -164.9(2) . . . . ?
N2 K1 Sm1 N7 20.4(2) . . . . ?
C7 K1 Sm1 N7 25.9(2) . . . . ?
N3 K1 Sm1 N7 150.5(2) . . . . ?
C72 K1 Sm1 N7 -44.5(3) . . . . ?
C64 K1 Sm1 N7 -159.7(2) . . . . ?
C71 K1 Sm1 N7 -86.4(7) . . . . ?
C73 K1 Sm1 N7 -58.9(3) . . . . ?
N1 K1 Sm1 N7 -23.7(2) . . . . ?
C76 K1 Sm1 N7 -124.2(3) . . . . ?
C16 K1 Sm1 N7 102.4(2) 2_665 . . . ?
C74 K1 Sm1 N7 -84.7(4) . . . . ?
N4 K1 Sm1 N3 44.6(2) . . . . ?
N2 K1 Sm1 N3 -130.1(2) . . . . ?
C7 K1 Sm1 N3 -124.6(2) . . . . ?
C72 K1 Sm1 N3 165.0(3) . . . . ?
C64 K1 Sm1 N3 49.8(2) . . . . ?
C71 K1 Sm1 N3 123.1(7) . . . . ?
C73 K1 Sm1 N3 150.5(3) . . . . ?
N1 K1 Sm1 N3 -174.2(2) . . . . ?
C76 K1 Sm1 N3 85.3(3) . . . . ?
C16 K1 Sm1 N3 -48.1(2) 2_665 . . . ?
C74 K1 Sm1 N3 124.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.087
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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#######################################################################

data_exp_738
_database_code_depnum_ccdc_archive 'CCDC 1420405'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H104 Cl2 N8 O4 P4 Pr2'
_chemical_formula_weight         1430.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8923(10)
_cell_length_b                   12.7350(12)
_cell_length_c                   14.5804(9)
_cell_angle_alpha                105.787(7)
_cell_angle_beta                 104.523(7)
_cell_angle_gamma                108.687(8)
_cell_volume                     1712.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    110(14)
_cell_measurement_reflns_used    2780
_cell_measurement_theta_min      3.3770
_cell_measurement_theta_max      27.8470

_exptl_crystal_description       block
_exptl_crystal_colour            pale-green
_exptl_crystal_size_max          0.2100
_exptl_crystal_size_mid          0.0900
_exptl_crystal_size_min          0.0600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             740
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_min  0.87808
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;


_diffrn_ambient_temperature      110(14)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         14550
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  2.5
_diffrn_standards_decay_%        none
_diffrn_reflns_number            12116
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         25.12
_reflns_number_total             6107
_reflns_number_gt                4799
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0943P)²+14.3075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6107
_refine_ls_number_parameters     389
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.2146
_refine_ls_wR_factor_gt          0.1906
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.071
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C8 C 1.1392(11) 0.8812(9) 1.0827(9) 0.050(3) Uani 1 1 d . . .
H8A H 1.1268 0.9544 1.0945 0.075 Uiso 1 1 calc R . .
H8B H 1.2260 0.8927 1.0733 0.075 Uiso 1 1 calc R . .
H8C H 1.1401 0.8590 1.1407 0.075 Uiso 1 1 calc R . .
Pr1 Pr 0.64867(8) 0.62189(5) 0.66756(5) 0.0244(2) Uani 0.90 1 d P . 3
Pr2 Pr 0.6987(7) 0.6325(5) 0.6480(5) 0.0229(16) Uani 0.10 1 d PU . 4
P1 P 0.7581(3) 0.3149(2) 0.75812(18) 0.0295(6) Uani 1 1 d . . .
P2 P 1.1229(3) 0.9215(2) 0.8716(2) 0.0376(6) Uani 1 1 d . . .
N1 N 0.8695(9) 0.7606(7) 0.8148(6) 0.039(2) Uani 1 1 d . . .
N3 N 0.6482(8) 0.4624(7) 0.7306(6) 0.0299(17) Uani 1 1 d . . .
N4 N 0.7529(8) 0.4828(6) 0.6924(5) 0.0285(17) Uani 1 1 d . . .
N2 N 0.8729(9) 0.7948(7) 0.7332(6) 0.0346(19) Uani 1 1 d . . .
O1 O 0.5795(8) 0.7714(6) 0.6144(5) 0.049(2) Uani 1 1 d . . .
O2 O 0.5333(7) 0.6997(6) 0.7882(6) 0.0430(18) Uani 1 1 d . . .
C15 C 0.8209(9) 0.4136(8) 0.7010(6) 0.028(2) Uani 1 1 d . . .
C7 C 1.0159(11) 0.7789(8) 0.9841(7) 0.035(2) Uani 1 1 d . . .
C16 C 0.6358(9) 0.3765(8) 0.7671(7) 0.030(2) Uani 1 1 d . . .
C14 C 0.9988(11) 0.5501(10) 0.6556(9) 0.045(3) Uani 1 1 d . . .
H14A H 1.0300 0.6111 0.7225 0.067 Uiso 1 1 calc R . .
H14B H 0.9271 0.5585 0.6081 0.067 Uiso 1 1 calc R . .
H14C H 1.0758 0.5586 0.6332 0.067 Uiso 1 1 calc R . .
C6 C 0.9936(10) 0.8157(8) 0.8917(7) 0.033(2) Uani 1 1 d . . .
C10 C 0.8883(12) 0.7437(10) 1.0104(7) 0.042(3) Uani 1 1 d . . .
H10A H 0.8945 0.8114 1.0636 0.063 Uiso 1 1 calc R . .
H10B H 0.8816 0.6793 1.0339 0.063 Uiso 1 1 calc R . .
H10C H 0.8070 0.7179 0.9507 0.063 Uiso 1 1 calc R . .
C12 C 0.9402(11) 0.4259(9) 0.6605(8) 0.039(2) Uani 1 1 d . . .
C5 C 0.9990(11) 0.8769(8) 0.7499(7) 0.036(2) Uani 1 1 d . . .
C28 C 0.6299(15) 0.8966(10) 0.6848(8) 0.059(3) Uani 1 1 d . . .
H28A H 0.7265 0.9423 0.6963 0.071 Uiso 1 1 calc R . .
H28B H 0.6219 0.9004 0.7503 0.071 Uiso 1 1 calc R . .
C4 C 0.9045(14) 0.8490(11) 0.5643(9) 0.064(4) Uani 1 1 d . . .
H4A H 0.9205 0.8812 0.5138 0.096 Uiso 1 1 calc R . .
H4B H 0.8182 0.8470 0.5704 0.096 Uiso 1 1 calc R . .
H4C H 0.8998 0.7690 0.5436 0.096 Uiso 1 1 calc R . .
C9 C 1.0544(13) 0.6709(9) 0.9561(8) 0.046(3) Uani 1 1 d . . .
H9A H 1.0666 0.6441 1.0119 0.069 Uiso 1 1 calc R . .
H9B H 1.1395 0.6947 0.9435 0.069 Uiso 1 1 calc R . .
H9C H 0.9808 0.6068 0.8956 0.069 Uiso 1 1 calc R . .
C17 C 0.5291(12) 0.3443(10) 0.8135(10) 0.051(3) Uani 1 1 d . . .
C3 C 1.0301(15) 1.0575(10) 0.7023(10) 0.059(3) Uani 1 1 d . . .
H3A H 1.1013 1.1081 0.7689 0.088 Uiso 1 1 calc R . .
H3B H 0.9410 1.0524 0.7042 0.088 Uiso 1 1 calc R . .
H3C H 1.0494 1.0908 0.6531 0.088 Uiso 1 1 calc R . .
C1 C 1.0280(13) 0.9307(9) 0.6711(9) 0.048(3) Uani 1 1 d . . .
Cl1 Cl 0.6394(3) 0.5311(2) 0.46109(17) 0.0362(6) Uani 1 1 d . . .
C24 C 0.6046(11) 0.7870(9) 0.8929(8) 0.042(3) Uani 1 1 d . . .
H24A H 0.6924 0.8472 0.9010 0.051 Uiso 1 1 calc R . .
H24B H 0.6228 0.7483 0.9404 0.051 Uiso 1 1 calc R . .
C23 C 0.5038(12) 0.8435(11) 0.9114(10) 0.052(3) Uani 1 1 d . . .
H23A H 0.5171 0.8726 0.9835 0.062 Uiso 1 1 calc R . .
H23B H 0.5163 0.9096 0.8883 0.062 Uiso 1 1 calc R . .
C11 C 1.0526(15) 0.4072(13) 0.7303(13) 0.068(4) Uani 1 1 d . . .
H11A H 1.1249 0.4101 0.7032 0.102 Uiso 1 1 calc R . .
H11B H 1.0131 0.3303 0.7344 0.102 Uiso 1 1 calc R . .
H11C H 1.0913 0.4692 0.7976 0.102 Uiso 1 1 calc R . .
C21 C 0.3873(11) 0.6802(11) 0.7537(9) 0.051(3) Uani 1 1 d . . .
H21A H 0.3267 0.5951 0.7244 0.061 Uiso 1 1 calc R . .
H21B H 0.3674 0.7137 0.7024 0.061 Uiso 1 1 calc R . .
C22 C 0.3660(14) 0.7445(12) 0.8499(11) 0.062(3) Uani 1 1 d . . .
H22A H 0.2951 0.7741 0.8330 0.074 Uiso 1 1 calc R . .
H22B H 0.3400 0.6919 0.8855 0.074 Uiso 1 1 calc R . .
C2 C 1.1545(14) 0.9295(11) 0.6579(10) 0.058(4) Uani 1 1 d . . .
H2A H 1.2335 0.9876 0.7184 0.087 Uiso 1 1 calc R . .
H2B H 1.1616 0.9489 0.5997 0.087 Uiso 1 1 calc R . .
H2C H 1.1527 0.8510 0.6470 0.087 Uiso 1 1 calc R . .
C26 C 0.5141(19) 0.8834(11) 0.5205(10) 0.094(6) Uani 1 1 d . . .
H26A H 0.5910 0.9277 0.5045 0.113 Uiso 1 1 calc R . .
H26B H 0.4280 0.8779 0.4753 0.113 Uiso 1 1 calc R . .
C25 C 0.5069(15) 0.7588(10) 0.5083(8) 0.059(3) Uani 1 1 d . . .
H25A H 0.4109 0.6999 0.4802 0.071 Uiso 1 1 calc R . .
H25B H 0.5540 0.7349 0.4635 0.071 Uiso 1 1 calc R . .
C13 C 0.8803(18) 0.3319(13) 0.5513(12) 0.094(6) Uani 1 1 d . . .
H13A H 0.9458 0.3509 0.5184 0.140 Uiso 1 1 calc R . .
H13B H 0.7944 0.3319 0.5134 0.140 Uiso 1 1 calc R . .
H13C H 0.8631 0.2540 0.5535 0.140 Uiso 1 1 calc R . .
C27 C 0.5358(19) 0.9437(12) 0.6304(11) 0.082(5) Uani 1 1 d . . .
H27A H 0.4482 0.9211 0.6411 0.098 Uiso 1 1 calc R . .
H27B H 0.5807 1.0304 0.6533 0.098 Uiso 1 1 calc R . .
C20 C 0.528(3) 0.250(3) 0.856(2) 0.064(8) Uani 0.54(2) 1 d PU . 1
H20A H 0.4451 0.2242 0.8712 0.096 Uiso 0.54(2) 1 calc PR . 1
H20B H 0.6087 0.2829 0.9173 0.096 Uiso 0.54(2) 1 calc PR . 1
H20C H 0.5285 0.1836 0.8061 0.096 Uiso 0.54(2) 1 calc PR . 1
C19 C 0.377(3) 0.271(2) 0.709(2) 0.064(8) Uani 0.54(2) 1 d PU . 1
H19A H 0.3008 0.2722 0.7310 0.096 Uiso 0.54(2) 1 calc PR . 1
H19B H 0.3628 0.1900 0.6763 0.096 Uiso 0.54(2) 1 calc PR . 1
H19C H 0.3815 0.3111 0.6622 0.096 Uiso 0.54(2) 1 calc PR . 1
C18 C 0.505(4) 0.444(3) 0.866(3) 0.095(11) Uani 0.54(2) 1 d PU . 1
H18A H 0.4998 0.4917 0.8250 0.142 Uiso 0.54(2) 1 calc PR . 1
H18B H 0.5809 0.4929 0.9308 0.142 Uiso 0.54(2) 1 calc PR . 1
H18C H 0.4194 0.4157 0.8767 0.142 Uiso 0.54(2) 1 calc PR . 1
C18' C 0.415(3) 0.373(3) 0.787(3) 0.071(10) Uani 0.46(2) 1 d PU . 2
H18D H 0.4481 0.4576 0.8004 0.106 Uiso 0.46(2) 1 calc PR . 2
H18E H 0.3594 0.3541 0.8266 0.106 Uiso 0.46(2) 1 calc PR . 2
H18F H 0.3595 0.3282 0.7152 0.106 Uiso 0.46(2) 1 calc PR . 2
C19' C 0.611(3) 0.423(2) 0.940(2) 0.051(7) Uani 0.46(2) 1 d PU . 2
H19D H 0.6580 0.5062 0.9526 0.076 Uiso 0.46(2) 1 calc PR . 2
H19E H 0.6771 0.3942 0.9671 0.076 Uiso 0.46(2) 1 calc PR . 2
H19F H 0.5434 0.4133 0.9722 0.076 Uiso 0.46(2) 1 calc PR . 2
C20' C 0.492(3) 0.213(3) 0.812(3) 0.052(8) Uani 0.46(2) 1 d PU . 2
H20D H 0.4142 0.1895 0.8333 0.077 Uiso 0.46(2) 1 calc PR . 2
H20E H 0.5714 0.2120 0.8590 0.077 Uiso 0.46(2) 1 calc PR . 2
H20F H 0.4691 0.1581 0.7444 0.077 Uiso 0.46(2) 1 calc PR . 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
C8 C7 1.568(13) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
Pr1 N2 2.442(8) . ?
Pr1 N3 2.445(8) . ?
Pr1 N4 2.447(7) . ?
Pr1 N1 2.478(8) . ?
Pr1 O1 2.494(7) . ?
Pr1 O2 2.572(7) . ?
Pr1 Cl1 2.879(3) . ?
Pr1 Cl1 2.881(3) 2_666 ?
Pr2 N2 2.080(10) . ?
Pr2 N4 2.366(9) . ?
Pr2 N1 2.380(10) . ?
Pr2 Cl1 2.486(7) . ?
Pr2 O1 2.584(9) . ?
Pr2 N3 2.725(10) . ?
Pr2 Cl1 3.282(7) 2_666 ?
P1 C15 1.745(9) . ?
P1 C16 1.763(10) . ?
P2 C5 1.747(10) . ?
P2 C6 1.759(10) . ?
N1 C6 1.334(13) . ?
N1 N2 1.379(11) . ?
N3 C16 1.326(12) . ?
N3 N4 1.373(11) . ?
N4 C15 1.332(12) . ?
N2 C5 1.346(12) . ?
O1 C28 1.471(12) . ?
O1 C25 1.489(12) . ?
O2 C24 1.449(12) . ?
O2 C21 1.457(13) . ?
C15 C12 1.539(14) . ?
C7 C10 1.498(15) . ?
C7 C6 1.531(13) . ?
C7 C9 1.544(14) . ?
C16 C17 1.489(15) . ?
C14 C12 1.535(15) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 C11 1.511(17) . ?
C12 C13 1.528(16) . ?
C5 C1 1.537(14) . ?
C28 C27 1.511(17) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C4 C1 1.577(16) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C17 C18' 1.40(3) . ?
C17 C18 1.43(3) . ?
C17 C20 1.48(3) . ?
C17 C20' 1.58(3) . ?
C17 C19' 1.67(3) . ?
C17 C19 1.70(3) . ?
C3 C1 1.545(16) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1 C2 1.443(17) . ?
Cl1 Pr1 2.881(2) 2_666 ?
Cl1 Pr2 3.282(7) 2_666 ?
C24 C23 1.531(15) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C23 C22 1.464(18) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C21 C22 1.534(17) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C26 C27 1.50(2) . ?
C26 C25 1.521(15) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 Pr1 N3 115.8(3) . . ?
N2 Pr1 N4 94.3(3) . . ?
N3 Pr1 N4 32.6(3) . . ?
N2 Pr1 N1 32.5(3) . . ?
N3 Pr1 N1 88.7(3) . . ?
N4 Pr1 N1 79.2(3) . . ?
N2 Pr1 O1 77.9(3) . . ?
N3 Pr1 O1 161.8(3) . . ?
N4 Pr1 O1 165.1(3) . . ?
N1 Pr1 O1 99.5(2) . . ?
N2 Pr1 O2 100.8(2) . . ?
N3 Pr1 O2 91.7(3) . . ?
N4 Pr1 O2 121.1(3) . . ?
N1 Pr1 O2 84.2(3) . . ?
O1 Pr1 O2 73.1(3) . . ?
N2 Pr1 Cl1 95.92(19) . . ?
N3 Pr1 Cl1 105.14(19) . . ?
N4 Pr1 Cl1 84.00(18) . . ?
N1 Pr1 Cl1 122.3(2) . . ?
O1 Pr1 Cl1 84.27(18) . . ?
O2 Pr1 Cl1 148.12(18) . . ?
N2 Pr1 Cl1 157.0(2) . 2_666 ?
N3 Pr1 Cl1 86.96(19) . 2_666 ?
N4 Pr1 Cl1 104.43(19) . 2_666 ?
N1 Pr1 Cl1 164.5(2) . 2_666 ?
O1 Pr1 Cl1 80.79(17) . 2_666 ?
O2 Pr1 Cl1 81.03(17) . 2_666 ?
Cl1 Pr1 Cl1 73.25(9) . 2_666 ?
N2 Pr2 N4 107.3(4) . . ?
N2 Pr2 N1 35.2(3) . . ?
N4 Pr2 N1 82.9(3) . . ?
N2 Pr2 Cl1 120.2(4) . . ?
N4 Pr2 Cl1 95.0(3) . . ?
N1 Pr2 Cl1 149.5(4) . . ?
N2 Pr2 O1 82.7(3) . . ?
N4 Pr2 O1 163.5(4) . . ?
N1 Pr2 O1 99.6(3) . . ?
Cl1 Pr2 O1 91.0(3) . . ?
N2 Pr2 N3 118.4(4) . . ?
N4 Pr2 N3 30.2(3) . . ?
N1 Pr2 N3 84.5(3) . . ?
Cl1 Pr2 N3 108.7(3) . . ?
O1 Pr2 N3 133.4(4) . . ?
N2 Pr2 Cl1 152.6(4) . 2_666 ?
N4 Pr2 Cl1 95.3(3) . 2_666 ?
N1 Pr2 Cl1 138.8(4) . 2_666 ?
Cl1 Pr2 Cl1 71.62(17) . 2_666 ?
O1 Pr2 Cl1 72.0(2) . 2_666 ?
N3 Pr2 Cl1 74.9(2) . 2_666 ?
C15 P1 C16 87.0(5) . . ?
C5 P2 C6 86.7(5) . . ?
C6 N1 N2 112.0(8) . . ?
C6 N1 Pr2 158.4(8) . . ?
N2 N1 Pr2 60.4(5) . . ?
C6 N1 Pr1 168.5(7) . . ?
N2 N1 Pr1 72.3(5) . . ?
Pr2 N1 Pr1 15.66(18) . . ?
C16 N3 N4 112.6(8) . . ?
C16 N3 Pr1 173.6(7) . . ?
N4 N3 Pr1 73.8(4) . . ?
C16 N3 Pr2 172.8(7) . . ?
N4 N3 Pr2 60.3(4) . . ?
Pr1 N3 Pr2 13.52(15) . . ?
C15 N4 N3 113.6(7) . . ?
C15 N4 Pr2 156.9(7) . . ?
N3 N4 Pr2 89.5(5) . . ?
C15 N4 Pr1 172.8(7) . . ?
N3 N4 Pr1 73.6(5) . . ?
Pr2 N4 Pr1 15.86(18) . . ?
C5 N2 N1 113.1(8) . . ?
C5 N2 Pr2 152.9(7) . . ?
N1 N2 Pr2 84.4(5) . . ?
C5 N2 Pr1 167.2(7) . . ?
N1 N2 Pr1 75.2(5) . . ?
Pr2 N2 Pr1 14.3(2) . . ?
C28 O1 C25 109.0(7) . . ?
C28 O1 Pr1 122.7(5) . . ?
C25 O1 Pr1 127.4(6) . . ?
C28 O1 Pr2 123.1(6) . . ?
C25 O1 Pr2 121.4(6) . . ?
Pr1 O1 Pr2 15.00(16) . . ?
C24 O2 C21 109.0(8) . . ?
C24 O2 Pr1 126.4(6) . . ?
C21 O2 Pr1 123.5(6) . . ?
N4 C15 C12 119.3(8) . . ?
N4 C15 P1 113.4(7) . . ?
C12 C15 P1 127.4(8) . . ?
C10 C7 C6 112.4(8) . . ?
C10 C7 C9 109.3(9) . . ?
C6 C7 C9 107.3(8) . . ?
C10 C7 C8 107.7(9) . . ?
C6 C7 C8 112.5(9) . . ?
C9 C7 C8 107.5(8) . . ?
N3 C16 C17 119.8(9) . . ?
N3 C16 P1 113.5(7) . . ?
C17 C16 P1 126.7(8) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C6 C7 119.9(9) . . ?
N1 C6 P2 114.4(7) . . ?
C7 C6 P2 125.6(7) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C12 C13 111.1(12) . . ?
C11 C12 C14 110.8(9) . . ?
C13 C12 C14 107.8(10) . . ?
C11 C12 C15 109.1(9) . . ?
C13 C12 C15 108.2(9) . . ?
C14 C12 C15 109.9(9) . . ?
N2 C5 C1 122.8(9) . . ?
N2 C5 P2 113.6(7) . . ?
C1 C5 P2 123.5(7) . . ?
O1 C28 C27 104.3(9) . . ?
O1 C28 H28A 110.9 . . ?
C27 C28 H28A 110.9 . . ?
O1 C28 H28B 110.9 . . ?
C27 C28 H28B 110.9 . . ?
H28A C28 H28B 108.9 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C18' C17 C18 49.5(18) . . ?
C18' C17 C20 123.1(19) . . ?
C18 C17 C20 120(2) . . ?
C18' C17 C16 118.3(17) . . ?
C18 C17 C16 113.5(16) . . ?
C20 C17 C16 115.4(15) . . ?
C18' C17 C20' 115(2) . . ?
C18 C17 C20' 134.3(19) . . ?
C20 C17 C20' 22.6(14) . . ?
C16 C17 C20' 110.7(14) . . ?
C18' C17 C19' 104.3(19) . . ?
C18 C17 C19' 57.9(18) . . ?
C20 C17 C19' 76.7(17) . . ?
C16 C17 C19' 106.4(12) . . ?
C20' C17 C19' 99.2(18) . . ?
C18' C17 C19 49.4(17) . . ?
C18 C17 C19 98.8(19) . . ?
C20 C17 C19 102.1(17) . . ?
C16 C17 C19 102.7(12) . . ?
C20' C17 C19 81.9(16) . . ?
C19' C17 C19 148.3(15) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C1 C5 110.8(11) . . ?
C2 C1 C3 112.8(10) . . ?
C5 C1 C3 110.0(9) . . ?
C2 C1 C4 107.2(10) . . ?
C5 C1 C4 108.1(8) . . ?
C3 C1 C4 107.7(11) . . ?
Pr2 Cl1 Pr1 11.62(16) . . ?
Pr2 Cl1 Pr1 118.36(19) . 2_666 ?
Pr1 Cl1 Pr1 106.75(9) . 2_666 ?
Pr2 Cl1 Pr2 108.38(17) . 2_666 ?
Pr1 Cl1 Pr2 96.77(13) . 2_666 ?
Pr1 Cl1 Pr2 9.99(11) 2_666 2_666 ?
O2 C24 C23 104.6(8) . . ?
O2 C24 H24A 110.8 . . ?
C23 C24 H24A 110.8 . . ?
O2 C24 H24B 110.8 . . ?
C23 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?
C22 C23 C24 103.5(10) . . ?
C22 C23 H23A 111.1 . . ?
C24 C23 H23A 111.1 . . ?
C22 C23 H23B 111.1 . . ?
C24 C23 H23B 111.1 . . ?
H23A C23 H23B 109.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C21 C22 105.4(9) . . ?
O2 C21 H21A 110.7 . . ?
C22 C21 H21A 110.7 . . ?
O2 C21 H21B 110.7 . . ?
C22 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
C23 C22 C21 102.5(10) . . ?
C23 C22 H22A 111.3 . . ?
C21 C22 H22A 111.3 . . ?
C23 C22 H22B 111.3 . . ?
C21 C22 H22B 111.3 . . ?
H22A C22 H22B 109.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C27 C26 C25 105.6(11) . . ?
C27 C26 H26A 110.6 . . ?
C25 C26 H26A 110.6 . . ?
C27 C26 H26B 110.6 . . ?
C25 C26 H26B 110.6 . . ?
H26A C26 H26B 108.8 . . ?
O1 C25 C26 104.2(8) . . ?
O1 C25 H25A 110.9 . . ?
C26 C25 H25A 110.9 . . ?
O1 C25 H25B 110.9 . . ?
C26 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C26 C27 C28 102.3(12) . . ?
C26 C27 H27A 111.3 . . ?
C28 C27 H27A 111.3 . . ?
C26 C27 H27B 111.3 . . ?
C28 C27 H27B 111.3 . . ?
H27A C27 H27B 109.2 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C17 C18' H18D 109.5 . . ?
C17 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C17 C19' H19D 109.5 . . ?
C17 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C17 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C17 C20' H20D 109.5 . . ?
C17 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C17 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 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
N2 Pr2 N1 C6 -75(2) . . . . ?
N4 Pr2 N1 C6 59(2) . . . . ?
Cl1 Pr2 N1 C6 -28(2) . . . . ?
O1 Pr2 N1 C6 -137.0(19) . . . . ?
N3 Pr2 N1 C6 89.9(19) . . . . ?
Cl1 Pr2 N1 C6 149.3(18) 2_666 . . . ?
N4 Pr2 N1 N2 134.2(6) . . . . ?
Cl1 Pr2 N1 N2 46.5(9) . . . . ?
O1 Pr2 N1 N2 -62.3(6) . . . . ?
N3 Pr2 N1 N2 164.5(6) . . . . ?
Cl1 Pr2 N1 N2 -136.0(6) 2_666 . . . ?
N2 Pr2 N1 Pr1 137.0(8) . . . . ?
N4 Pr2 N1 Pr1 -88.9(6) . . . . ?
Cl1 Pr2 N1 Pr1 -176.6(11) . . . . ?
O1 Pr2 N1 Pr1 74.7(6) . . . . ?
N3 Pr2 N1 Pr1 -58.5(5) . . . . ?
Cl1 Pr2 N1 Pr1 1.0(3) 2_666 . . . ?
N2 Pr1 N1 C6 -114(4) . . . . ?
N3 Pr1 N1 C6 34(4) . . . . ?
N4 Pr1 N1 C6 2(4) . . . . ?
O1 Pr1 N1 C6 -163(4) . . . . ?
O2 Pr1 N1 C6 126(4) . . . . ?
Cl1 Pr1 N1 C6 -73(4) . . . . ?
Cl1 Pr1 N1 C6 108(4) 2_666 . . . ?
N3 Pr1 N1 N2 147.5(5) . . . . ?
N4 Pr1 N1 N2 116.1(5) . . . . ?
O1 Pr1 N1 N2 -48.9(6) . . . . ?
O2 Pr1 N1 N2 -120.7(5) . . . . ?
Cl1 Pr1 N1 N2 40.3(6) . . . . ?
Cl1 Pr1 N1 N2 -138.7(6) 2_666 . . . ?
N2 Pr1 N1 Pr2 -38.5(7) . . . . ?
N3 Pr1 N1 Pr2 108.9(6) . . . . ?
N4 Pr1 N1 Pr2 77.5(6) . . . . ?
O1 Pr1 N1 Pr2 -87.4(6) . . . . ?
O2 Pr1 N1 Pr2 -159.2(6) . . . . ?
Cl1 Pr1 N1 Pr2 1.8(6) . . . . ?
Cl1 Pr1 N1 Pr2 -177.2(9) 2_666 . . . ?
N2 Pr1 N3 C16 130(6) . . . . ?
N4 Pr1 N3 C16 -177(6) . . . . ?
N1 Pr1 N3 C16 111(6) . . . . ?
O1 Pr1 N3 C16 -6(6) . . . . ?
O2 Pr1 N3 C16 27(6) . . . . ?
Cl1 Pr1 N3 C16 -125(6) . . . . ?
Cl1 Pr1 N3 C16 -54(6) 2_666 . . . ?
N2 Pr1 N3 N4 -53.1(5) . . . . ?
N1 Pr1 N3 N4 -71.8(5) . . . . ?
O1 Pr1 N3 N4 170.8(6) . . . . ?
O2 Pr1 N3 N4 -156.0(4) . . . . ?
Cl1 Pr1 N3 N4 51.4(4) . . . . ?
Cl1 Pr1 N3 N4 123.1(4) 2_666 . . . ?
N2 Pr1 N3 Pr2 -53.8(6) . . . . ?
N4 Pr1 N3 Pr2 -0.8(7) . . . . ?
N1 Pr1 N3 Pr2 -72.6(6) . . . . ?
O1 Pr1 N3 Pr2 170.0(10) . . . . ?
O2 Pr1 N3 Pr2 -156.7(6) . . . . ?
Cl1 Pr1 N3 Pr2 50.6(5) . . . . ?
Cl1 Pr1 N3 Pr2 122.3(5) 2_666 . . . ?
N2 Pr2 N3 C16 -80(5) . . . . ?
N4 Pr2 N3 C16 -4(5) . . . . ?
N1 Pr2 N3 C16 -90(5) . . . . ?
Cl1 Pr2 N3 C16 62(5) . . . . ?
O1 Pr2 N3 C16 172(5) . . . . ?
Cl1 Pr2 N3 C16 126(5) 2_666 . . . ?
N2 Pr2 N3 N4 -75.2(6) . . . . ?
N1 Pr2 N3 N4 -85.2(5) . . . . ?
Cl1 Pr2 N3 N4 66.6(5) . . . . ?
O1 Pr2 N3 N4 176.7(5) . . . . ?
Cl1 Pr2 N3 N4 130.8(5) 2_666 . . . ?
N2 Pr2 N3 Pr1 104.0(7) . . . . ?
N4 Pr2 N3 Pr1 179.2(8) . . . . ?
N1 Pr2 N3 Pr1 93.9(6) . . . . ?
Cl1 Pr2 N3 Pr1 -114.3(6) . . . . ?
O1 Pr2 N3 Pr1 -4.1(4) . . . . ?
Cl1 Pr2 N3 Pr1 -50.1(5) 2_666 . . . ?
C16 N3 N4 C15 -0.7(10) . . . . ?
Pr1 N3 N4 C15 179.6(7) . . . . ?
Pr2 N3 N4 C15 179.8(8) . . . . ?
C16 N3 N4 Pr2 179.4(7) . . . . ?
Pr1 N3 N4 Pr2 -0.21(19) . . . . ?
C16 N3 N4 Pr1 179.6(7) . . . . ?
Pr2 N3 N4 Pr1 0.21(19) . . . . ?
N2 Pr2 N4 C15 -62.6(16) . . . . ?
N1 Pr2 N4 C15 -88.3(16) . . . . ?
Cl1 Pr2 N4 C15 61.1(16) . . . . ?
O1 Pr2 N4 C15 171.9(14) . . . . ?
N3 Pr2 N4 C15 -179.6(18) . . . . ?
Cl1 Pr2 N4 C15 133.1(15) 2_666 . . . ?
N2 Pr2 N4 N3 117.0(6) . . . . ?
N1 Pr2 N4 N3 91.4(5) . . . . ?
Cl1 Pr2 N4 N3 -119.2(5) . . . . ?
O1 Pr2 N4 N3 -8.5(14) . . . . ?
Cl1 Pr2 N4 N3 -47.3(5) 2_666 . . . ?
N2 Pr2 N4 Pr1 116.3(7) . . . . ?
N1 Pr2 N4 Pr1 90.6(6) . . . . ?
Cl1 Pr2 N4 Pr1 -119.9(6) . . . . ?
O1 Pr2 N4 Pr1 -9.2(9) . . . . ?
N3 Pr2 N4 Pr1 -0.7(7) . . . . ?
Cl1 Pr2 N4 Pr1 -48.0(4) 2_666 . . . ?
N2 Pr1 N4 C15 -44(5) . . . . ?
N3 Pr1 N4 C15 -177(5) . . . . ?
N1 Pr1 N4 C15 -73(5) . . . . ?
O1 Pr1 N4 C15 14(5) . . . . ?
O2 Pr1 N4 C15 -149(5) . . . . ?
Cl1 Pr1 N4 C15 52(5) . . . . ?
Cl1 Pr1 N4 C15 123(5) 2_666 . . . ?
N2 Pr1 N4 N3 133.8(5) . . . . ?
N1 Pr1 N4 N3 104.8(5) . . . . ?
O1 Pr1 N4 N3 -168.7(8) . . . . ?
O2 Pr1 N4 N3 28.4(5) . . . . ?
Cl1 Pr1 N4 N3 -130.7(4) . . . . ?
Cl1 Pr1 N4 N3 -59.7(4) 2_666 . . . ?
N2 Pr1 N4 Pr2 -47.0(6) . . . . ?
N3 Pr1 N4 Pr2 179.2(7) . . . . ?
N1 Pr1 N4 Pr2 -75.9(6) . . . . ?
O1 Pr1 N4 Pr2 10.5(10) . . . . ?
O2 Pr1 N4 Pr2 -152.4(6) . . . . ?
Cl1 Pr1 N4 Pr2 48.6(5) . . . . ?
Cl1 Pr1 N4 Pr2 119.5(5) 2_666 . . . ?
C6 N1 N2 C5 -1.0(12) . . . . ?
Pr2 N1 N2 C5 -158.5(9) . . . . ?
Pr1 N1 N2 C5 -169.6(8) . . . . ?
C6 N1 N2 Pr2 157.5(8) . . . . ?
Pr1 N1 N2 Pr2 -11.1(2) . . . . ?
C6 N1 N2 Pr1 168.6(8) . . . . ?
Pr2 N1 N2 Pr1 11.1(2) . . . . ?
N4 Pr2 N2 C5 84.0(16) . . . . ?
N1 Pr2 N2 C5 132.2(19) . . . . ?
Cl1 Pr2 N2 C5 -22.6(18) . . . . ?
O1 Pr2 N2 C5 -109.4(16) . . . . ?
N3 Pr2 N2 C5 114.7(16) . . . . ?
Cl1 Pr2 N2 C5 -131.8(15) 2_666 . . . ?
N4 Pr2 N2 N1 -48.2(6) . . . . ?
Cl1 Pr2 N2 N1 -154.8(5) . . . . ?
O1 Pr2 N2 N1 118.3(6) . . . . ?
N3 Pr2 N2 N1 -17.6(7) . . . . ?
Cl1 Pr2 N2 N1 95.9(9) 2_666 . . . ?
N4 Pr2 N2 Pr1 -97.3(8) . . . . ?
N1 Pr2 N2 Pr1 -49.0(9) . . . . ?
Cl1 Pr2 N2 Pr1 156.1(9) . . . . ?
O1 Pr2 N2 Pr1 69.3(7) . . . . ?
N3 Pr2 N2 Pr1 -66.6(7) . . . . ?
Cl1 Pr2 N2 Pr1 46.9(7) 2_666 . . . ?
N3 Pr1 N2 C5 95(3) . . . . ?
N4 Pr1 N2 C5 69(3) . . . . ?
N1 Pr1 N2 C5 132(3) . . . . ?
O1 Pr1 N2 C5 -98(3) . . . . ?
O2 Pr1 N2 C5 -168(3) . . . . ?
Cl1 Pr1 N2 C5 -15(3) . . . . ?
Cl1 Pr1 N2 C5 -75(3) 2_666 . . . ?
N3 Pr1 N2 N1 -36.7(6) . . . . ?
N4 Pr1 N2 N1 -62.3(5) . . . . ?
O1 Pr1 N2 N1 130.5(6) . . . . ?
O2 Pr1 N2 N1 60.6(5) . . . . ?
Cl1 Pr1 N2 N1 -146.6(5) . . . . ?
Cl1 Pr1 N2 N1 153.1(5) 2_666 . . . ?
N3 Pr1 N2 Pr2 92.3(7) . . . . ?
N4 Pr1 N2 Pr2 66.7(7) . . . . ?
N1 Pr1 N2 Pr2 129.0(9) . . . . ?
O1 Pr1 N2 Pr2 -100.5(7) . . . . ?
O2 Pr1 N2 Pr2 -170.4(7) . . . . ?
Cl1 Pr1 N2 Pr2 -17.7(7) . . . . ?
Cl1 Pr1 N2 Pr2 -77.9(9) 2_666 . . . ?
N2 Pr1 O1 C28 -47.4(9) . . . . ?
N3 Pr1 O1 C28 93.0(11) . . . . ?
N4 Pr1 O1 C28 -106.7(12) . . . . ?
N1 Pr1 O1 C28 -22.9(10) . . . . ?
O2 Pr1 O1 C28 58.0(9) . . . . ?
Cl1 Pr1 O1 C28 -144.7(9) . . . . ?
Cl1 Pr1 O1 C28 141.4(9) 2_666 . . . ?
N2 Pr1 O1 C25 120.6(10) . . . . ?
N3 Pr1 O1 C25 -99.0(12) . . . . ?
N4 Pr1 O1 C25 61.3(14) . . . . ?
N1 Pr1 O1 C25 145.1(10) . . . . ?
O2 Pr1 O1 C25 -134.0(10) . . . . ?
Cl1 Pr1 O1 C25 23.3(10) . . . . ?
Cl1 Pr1 O1 C25 -50.6(10) 2_666 . . . ?
N2 Pr1 O1 Pr2 49.1(5) . . . . ?
N3 Pr1 O1 Pr2 -170.5(9) . . . . ?
N4 Pr1 O1 Pr2 -10.2(10) . . . . ?
N1 Pr1 O1 Pr2 73.6(6) . . . . ?
O2 Pr1 O1 Pr2 154.6(5) . . . . ?
Cl1 Pr1 O1 Pr2 -48.2(5) . . . . ?
Cl1 Pr1 O1 Pr2 -122.1(5) 2_666 . . . ?
N2 Pr2 O1 C28 -25.6(10) . . . . ?
N4 Pr2 O1 C28 102.8(14) . . . . ?
N1 Pr2 O1 C28 5.4(10) . . . . ?
Cl1 Pr2 O1 C28 -145.9(9) . . . . ?
N3 Pr2 O1 C28 96.9(10) . . . . ?
Cl1 Pr2 O1 C28 143.8(9) 2_666 . . . ?
N2 Pr2 O1 C25 123.1(9) . . . . ?
N4 Pr2 O1 C25 -108.5(14) . . . . ?
N1 Pr2 O1 C25 154.1(9) . . . . ?
Cl1 Pr2 O1 C25 2.8(9) . . . . ?
N3 Pr2 O1 C25 -114.4(9) . . . . ?
Cl1 Pr2 O1 C25 -67.6(8) 2_666 . . . ?
N2 Pr2 O1 Pr1 -118.9(6) . . . . ?
N4 Pr2 O1 Pr1 9.5(9) . . . . ?
N1 Pr2 O1 Pr1 -87.9(6) . . . . ?
Cl1 Pr2 O1 Pr1 120.8(6) . . . . ?
N3 Pr2 O1 Pr1 3.7(3) . . . . ?
Cl1 Pr2 O1 Pr1 50.5(5) 2_666 . . . ?
N2 Pr1 O2 C24 -28.7(8) . . . . ?
N3 Pr1 O2 C24 88.0(8) . . . . ?
N4 Pr1 O2 C24 73.1(8) . . . . ?
N1 Pr1 O2 C24 -0.6(8) . . . . ?
O1 Pr1 O2 C24 -102.4(8) . . . . ?
Cl1 Pr1 O2 C24 -149.1(7) . . . . ?
Cl1 Pr1 O2 C24 174.6(8) 2_666 . . . ?
N2 Pr1 O2 C21 138.2(8) . . . . ?
N3 Pr1 O2 C21 -105.2(8) . . . . ?
N4 Pr1 O2 C21 -120.0(8) . . . . ?
N1 Pr1 O2 C21 166.3(8) . . . . ?
O1 Pr1 O2 C21 64.5(8) . . . . ?
Cl1 Pr1 O2 C21 17.7(9) . . . . ?
Cl1 Pr1 O2 C21 -18.5(8) 2_666 . . . ?
N3 N4 C15 C12 179.5(7) . . . . ?
Pr2 N4 C15 C12 -1(2) . . . . ?
Pr1 N4 C15 C12 -3(5) . . . . ?
N3 N4 C15 P1 0.2(9) . . . . ?
Pr2 N4 C15 P1 179.8(12) . . . . ?
Pr1 N4 C15 P1 177(4) . . . . ?
C16 P1 C15 N4 0.2(7) . . . . ?
C16 P1 C15 C12 -179.0(8) . . . . ?
N4 N3 C16 C17 178.8(9) . . . . ?
Pr1 N3 C16 C17 -5(6) . . . . ?
Pr2 N3 C16 C17 -177(5) . . . . ?
N4 N3 C16 P1 0.9(10) . . . . ?
Pr1 N3 C16 P1 178(5) . . . . ?
Pr2 N3 C16 P1 5(6) . . . . ?
C15 P1 C16 N3 -0.6(7) . . . . ?
C15 P1 C16 C17 -178.3(10) . . . . ?
N2 N1 C6 C7 -172.7(8) . . . . ?
Pr2 N1 C6 C7 -108.0(19) . . . . ?
Pr1 N1 C6 C7 -63(4) . . . . ?
N2 N1 C6 P2 3.4(11) . . . . ?
Pr2 N1 C6 P2 68(2) . . . . ?
Pr1 N1 C6 P2 113(3) . . . . ?
C10 C7 C6 N1 -35.0(13) . . . . ?
C9 C7 C6 N1 85.2(12) . . . . ?
C8 C7 C6 N1 -156.7(9) . . . . ?
C10 C7 C6 P2 149.3(8) . . . . ?
C9 C7 C6 P2 -90.5(10) . . . . ?
C8 C7 C6 P2 27.6(13) . . . . ?
C5 P2 C6 N1 -3.7(8) . . . . ?
C5 P2 C6 C7 172.2(9) . . . . ?
N4 C15 C12 C11 144.4(10) . . . . ?
P1 C15 C12 C11 -36.5(12) . . . . ?
N4 C15 C12 C13 -94.6(12) . . . . ?
P1 C15 C12 C13 84.5(12) . . . . ?
N4 C15 C12 C14 22.8(12) . . . . ?
P1 C15 C12 C14 -158.1(7) . . . . ?
N1 N2 C5 C1 -178.7(9) . . . . ?
Pr2 N2 C5 C1 54(2) . . . . ?
Pr1 N2 C5 C1 53(4) . . . . ?
N1 N2 C5 P2 -1.9(11) . . . . ?
Pr2 N2 C5 P2 -128.7(13) . . . . ?
Pr1 N2 C5 P2 -130(3) . . . . ?
C6 P2 C5 N2 3.1(8) . . . . ?
C6 P2 C5 C1 179.9(10) . . . . ?
C25 O1 C28 C27 23.9(15) . . . . ?
Pr1 O1 C28 C27 -166.1(9) . . . . ?
Pr2 O1 C28 C27 176.0(9) . . . . ?
N3 C16 C17 C18' 22(2) . . . . ?
P1 C16 C17 C18' -160.6(18) . . . . ?
N3 C16 C17 C18 -33(2) . . . . ?
P1 C16 C17 C18 144.1(19) . . . . ?
N3 C16 C17 C20 -177.7(17) . . . . ?
P1 C16 C17 C20 0(2) . . . . ?
N3 C16 C17 C20' 158.3(16) . . . . ?
P1 C16 C17 C20' -24.2(19) . . . . ?
N3 C16 C17 C19' -94.9(15) . . . . ?
P1 C16 C17 C19' 82.6(14) . . . . ?
N3 C16 C17 C19 72.2(14) . . . . ?
P1 C16 C17 C19 -110.2(12) . . . . ?
N2 C5 C1 C2 -132.9(11) . . . . ?
P2 C5 C1 C2 50.5(12) . . . . ?
N2 C5 C1 C3 101.6(12) . . . . ?
P2 C5 C1 C3 -74.9(13) . . . . ?
N2 C5 C1 C4 -15.8(15) . . . . ?
P2 C5 C1 C4 167.7(9) . . . . ?
N2 Pr2 Cl1 Pr1 -155.1(10) . . . . ?
N4 Pr2 Cl1 Pr1 91.6(7) . . . . ?
N1 Pr2 Cl1 Pr1 176.0(13) . . . . ?
O1 Pr2 Cl1 Pr1 -73.0(7) . . . . ?
N3 Pr2 Cl1 Pr1 64.0(6) . . . . ?
Cl1 Pr2 Cl1 Pr1 -2.3(6) 2_666 . . . ?
N2 Pr2 Cl1 Pr1 -152.3(4) . . . 2_666 ?
N4 Pr2 Cl1 Pr1 94.4(3) . . . 2_666 ?
N1 Pr2 Cl1 Pr1 178.8(6) . . . 2_666 ?
O1 Pr2 Cl1 Pr1 -70.2(3) . . . 2_666 ?
N3 Pr2 Cl1 Pr1 66.8(3) . . . 2_666 ?
Cl1 Pr2 Cl1 Pr1 0.52(14) 2_666 . . 2_666 ?
N2 Pr2 Cl1 Pr2 -152.8(4) . . . 2_666 ?
N4 Pr2 Cl1 Pr2 93.9(3) . . . 2_666 ?
N1 Pr2 Cl1 Pr2 178.3(7) . . . 2_666 ?
O1 Pr2 Cl1 Pr2 -70.7(2) . . . 2_666 ?
N3 Pr2 Cl1 Pr2 66.3(3) . . . 2_666 ?
Cl1 Pr2 Cl1 Pr2 0.0 2_666 . . 2_666 ?
N2 Pr1 Cl1 Pr2 18.2(7) . . . . ?
N3 Pr1 Cl1 Pr2 -100.6(7) . . . . ?
N4 Pr1 Cl1 Pr2 -75.5(7) . . . . ?
N1 Pr1 Cl1 Pr2 -2.3(7) . . . . ?
O1 Pr1 Cl1 Pr2 95.3(7) . . . . ?
O2 Pr1 Cl1 Pr2 139.8(8) . . . . ?
Cl1 Pr1 Cl1 Pr2 177.4(7) 2_666 . . . ?
N2 Pr1 Cl1 Pr1 -159.2(2) . . . 2_666 ?
N3 Pr1 Cl1 Pr1 82.0(2) . . . 2_666 ?
N4 Pr1 Cl1 Pr1 107.05(19) . . . 2_666 ?
N1 Pr1 Cl1 Pr1 -179.7(2) . . . 2_666 ?
O1 Pr1 Cl1 Pr1 -82.09(19) . . . 2_666 ?
O2 Pr1 Cl1 Pr1 -37.6(3) . . . 2_666 ?
Cl1 Pr1 Cl1 Pr1 0.0 2_666 . . 2_666 ?
N2 Pr1 Cl1 Pr2 -159.6(2) . . . 2_666 ?
N3 Pr1 Cl1 Pr2 81.6(2) . . . 2_666 ?
N4 Pr1 Cl1 Pr2 106.7(2) . . . 2_666 ?
N1 Pr1 Cl1 Pr2 179.9(2) . . . 2_666 ?
O1 Pr1 Cl1 Pr2 -82.5(2) . . . 2_666 ?
O2 Pr1 Cl1 Pr2 -38.0(3) . . . 2_666 ?
Cl1 Pr1 Cl1 Pr2 -0.40(11) 2_666 . . 2_666 ?
C21 O2 C24 C23 -14.0(12) . . . . ?
Pr1 O2 C24 C23 154.4(7) . . . . ?
O2 C24 C23 C22 33.4(12) . . . . ?
C24 O2 C21 C22 -9.6(12) . . . . ?
Pr1 O2 C21 C22 -178.5(7) . . . . ?
C24 C23 C22 C21 -38.4(13) . . . . ?
O2 C21 C22 C23 30.4(13) . . . . ?
C28 O1 C25 C26 -1.4(16) . . . . ?
Pr1 O1 C25 C26 -170.7(10) . . . . ?
Pr2 O1 C25 C26 -154.0(10) . . . . ?
C27 C26 C25 O1 -22.0(18) . . . . ?
C25 C26 C27 C28 36.3(18) . . . . ?
O1 C28 C27 C26 -36.8(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.12
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.180
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.191
####################################################################### 
# 
# 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_140712-2
_database_code_depnum_ccdc_archive 'CCDC 1420406'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H70 La N6 O2 P3'
_chemical_formula_weight         874.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.7069(5)
_cell_length_b                   12.8790(3)
_cell_length_c                   20.3131(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.571(2)
_cell_angle_gamma                90.00
_cell_volume                     4776.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4524
_cell_measurement_theta_min      3.5970
_cell_measurement_theta_max      29.3400

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_min  0.87734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0251
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         11328
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  15
_diffrn_standards_decay_%        none
_diffrn_reflns_number            9962
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         25.68
_reflns_number_total             4531
_reflns_number_gt                4120
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0418P)²+4.6086P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4531
_refine_ls_number_parameters     330
_refine_ls_number_restraints     193
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0799
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.084
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C4 C 0.86562(19) 0.2262(3) 0.90548(16) 0.0605(9) Uani 1 1 d D . .
C5 C 0.89272(18) 0.3330(3) 0.88998(15) 0.0461(7) Uani 1 1 d . A .
C6 C 0.92548(16) 0.5099(3) 0.87090(15) 0.0433(7) Uani 1 1 d . A .
C7 C 0.9385(2) 0.6254(3) 0.86312(18) 0.0552(8) Uani 1 1 d . . .
C8 C 0.8869(3) 0.6649(3) 0.7993(3) 0.0842(14) Uani 1 1 d . . .
H8A H 0.8971 0.7366 0.7926 0.126 Uiso 1 1 calc R . .
H8B H 0.8371 0.6578 0.8039 0.126 Uiso 1 1 calc R . .
H8C H 0.8939 0.6250 0.7613 0.126 Uiso 1 1 calc R . .
C9 C 0.9230(3) 0.6849(3) 0.9241(3) 0.0926(16) Uani 1 1 d . . .
H9A H 0.9533 0.6579 0.9648 0.139 Uiso 1 1 calc R . .
H9B H 0.8724 0.6769 0.9257 0.139 Uiso 1 1 calc R . .
H9C H 0.9337 0.7572 0.9199 0.139 Uiso 1 1 calc R . .
C10 C 1.0177(3) 0.6445(3) 0.8596(3) 0.0849(14) Uani 1 1 d . . .
H10A H 1.0300 0.6018 0.8250 0.127 Uiso 1 1 calc R . .
H10B H 1.0491 0.6275 0.9023 0.127 Uiso 1 1 calc R . .
H10C H 1.0240 0.7162 0.8495 0.127 Uiso 1 1 calc R . .
C11 C 0.94299(18) 0.0439(3) 0.70964(19) 0.0568(9) Uani 1 1 d . . .
C12 C 0.8739(7) 0.0303(7) 0.6536(6) 0.0870(16) Uani 0.542(5) 1 d PDU A 1
C13 C 0.8490(5) -0.0824(7) 0.6490(6) 0.0962(18) Uani 0.542(5) 1 d PDU A 1
H13A H 0.8347 -0.1017 0.6899 0.144 Uiso 0.542(5) 1 calc PR A 1
H13B H 0.8885 -0.1261 0.6426 0.144 Uiso 0.542(5) 1 calc PR A 1
H13C H 0.8081 -0.0905 0.6115 0.144 Uiso 0.542(5) 1 calc PR A 1
C14 C 0.8131(5) 0.1023(8) 0.6645(6) 0.091(2) Uani 0.542(5) 1 d PDU A 1
H14A H 0.7736 0.1009 0.6255 0.136 Uiso 0.542(5) 1 calc PR A 1
H14B H 0.8318 0.1718 0.6719 0.136 Uiso 0.542(5) 1 calc PR A 1
H14C H 0.7957 0.0796 0.7032 0.136 Uiso 0.542(5) 1 calc PR A 1
C15 C 0.8884(5) 0.0573(8) 0.5833(4) 0.103(2) Uani 0.542(5) 1 d PDU A 1
H15A H 0.8457 0.0410 0.5491 0.155 Uiso 0.542(5) 1 calc PR A 1
H15B H 0.9293 0.0176 0.5757 0.155 Uiso 0.542(5) 1 calc PR A 1
H15C H 0.8991 0.1300 0.5815 0.155 Uiso 0.542(5) 1 calc PR A 1
C16 C 1.1293(7) 0.3952(19) 0.9048(5) 0.093(4) Uani 0.547(17) 1 d PDU A 3
H16A H 1.1250 0.3303 0.9279 0.112 Uiso 0.547(17) 1 calc PR A 3
H16B H 1.0942 0.4444 0.9154 0.112 Uiso 0.547(17) 1 calc PR A 3
C17 C 1.2057(5) 0.4373(14) 0.9245(6) 0.101(3) Uani 0.547(17) 1 d PDU A 3
H17A H 1.2303 0.4135 0.9690 0.121 Uiso 0.547(17) 1 calc PR A 3
H17B H 1.2060 0.5126 0.9236 0.121 Uiso 0.547(17) 1 calc PR A 3
C18 C 1.2405(7) 0.3916(13) 0.8697(7) 0.098(3) Uani 0.547(17) 1 d PDU A 3
H18A H 1.2838 0.4303 0.8658 0.118 Uiso 0.547(17) 1 calc PR A 3
H18B H 1.2537 0.3195 0.8790 0.118 Uiso 0.547(17) 1 calc PR A 3
C19 C 1.1819(6) 0.4017(16) 0.8072(7) 0.092(4) Uani 0.547(17) 1 d PDU A 3
H19A H 1.1802 0.4712 0.7886 0.110 Uiso 0.547(17) 1 calc PR A 3
H19B H 1.1884 0.3519 0.7731 0.110 Uiso 0.547(17) 1 calc PR A 3
C12' C 0.8686(9) 0.0244(9) 0.6660(7) 0.0867(17) Uani 0.458(5) 1 d PDU A 2
C13' C 0.8323(6) 0.1249(9) 0.6369(7) 0.092(2) Uani 0.458(5) 1 d PDU A 2
H13D H 0.8598 0.1548 0.6069 0.138 Uiso 0.458(5) 1 calc PR A 2
H13E H 0.8309 0.1727 0.6729 0.138 Uiso 0.458(5) 1 calc PR A 2
H13F H 0.7833 0.1107 0.6126 0.138 Uiso 0.458(5) 1 calc PR A 2
C14' C 0.8775(6) -0.0485(10) 0.6097(6) 0.0978(19) Uani 0.458(5) 1 d PDU A 2
H14D H 0.9120 -0.0195 0.5861 0.147 Uiso 0.458(5) 1 calc PR A 2
H14E H 0.8311 -0.0575 0.5790 0.147 Uiso 0.458(5) 1 calc PR A 2
H14F H 0.8951 -0.1145 0.6285 0.147 Uiso 0.458(5) 1 calc PR A 2
C15' C 0.8166(5) -0.0250(9) 0.7075(5) 0.096(2) Uani 0.458(5) 1 d PDU A 2
H15D H 0.7692 -0.0356 0.6787 0.144 Uiso 0.458(5) 1 calc PR A 2
H15E H 0.8123 0.0205 0.7438 0.144 Uiso 0.458(5) 1 calc PR A 2
H15F H 0.8362 -0.0906 0.7254 0.144 Uiso 0.458(5) 1 calc PR A 2
C16' C 1.1188(6) 0.381(2) 0.9043(4) 0.071(3) Uani 0.453(17) 1 d PDU A 4
H16C H 1.0917 0.3222 0.9165 0.085 Uiso 0.453(17) 1 calc PR A 4
H16D H 1.0971 0.4443 0.9165 0.085 Uiso 0.453(17) 1 calc PR A 4
C17' C 1.1985(5) 0.3741(14) 0.9401(5) 0.077(3) Uani 0.453(17) 1 d PDU A 4
H17C H 1.2082 0.4208 0.9784 0.092 Uiso 0.453(17) 1 calc PR A 4
H17D H 1.2104 0.3040 0.9563 0.092 Uiso 0.453(17) 1 calc PR A 4
C18' C 1.2438(7) 0.4037(15) 0.8908(6) 0.077(3) Uani 0.453(17) 1 d PDU A 4
H18C H 1.2804 0.3512 0.8888 0.093 Uiso 0.453(17) 1 calc PR A 4
H18D H 1.2681 0.4698 0.9028 0.093 Uiso 0.453(17) 1 calc PR A 4
C19' C 1.1889(5) 0.4113(17) 0.8248(6) 0.067(3) Uani 0.453(17) 1 d PDU A 4
H19C H 1.1866 0.4824 0.8087 0.081 Uiso 0.453(17) 1 calc PR A 4
H19D H 1.2044 0.3677 0.7916 0.081 Uiso 0.453(17) 1 calc PR A 4
La1 La 1.0000 0.327976(18) 0.7500 0.03507(10) Uani 1 2 d S . .
N1 N 0.94703(13) 0.4429(2) 0.82927(12) 0.0413(6) Uani 1 1 d . A .
N2 N 0.92869(15) 0.34192(19) 0.84057(13) 0.0426(6) Uani 1 1 d . A .
N3 N 0.96718(14) 0.1394(2) 0.72693(14) 0.0462(6) Uani 1 1 d . . .
O1 O 1.11734(12) 0.3791(2) 0.83264(11) 0.0586(6) Uani 1 1 d D A .
P1 P 0.88023(5) 0.45098(8) 0.92800(4) 0.0565(2) Uani 1 1 d . . .
P2 P 1.0000 -0.05397(11) 0.7500 0.0832(6) Uani 1 2 d S . .
C1 C 0.8213(6) 0.2340(7) 0.9598(5) 0.070(3) Uani 0.576(18) 1 d PDU B 5
H1A H 0.8064 0.1658 0.9705 0.106 Uiso 0.576(18) 1 calc PR B 5
H1B H 0.7786 0.2760 0.9437 0.106 Uiso 0.576(18) 1 calc PR B 5
H1C H 0.8507 0.2651 0.9995 0.106 Uiso 0.576(18) 1 calc PR B 5
C2 C 0.9185(6) 0.1399(7) 0.9016(7) 0.095(3) Uani 0.576(18) 1 d PDU B 5
H2A H 0.9665 0.1590 0.9264 0.143 Uiso 0.576(18) 1 calc PR B 5
H2B H 0.9200 0.1276 0.8553 0.143 Uiso 0.576(18) 1 calc PR B 5
H2C H 0.9029 0.0778 0.9206 0.143 Uiso 0.576(18) 1 calc PR B 5
C3 C 0.7961(5) 0.2054(8) 0.8498(4) 0.076(3) Uani 0.576(18) 1 d PDU B 5
H3A H 0.8086 0.2064 0.8064 0.114 Uiso 0.576(18) 1 calc PR B 5
H3B H 0.7603 0.2582 0.8514 0.114 Uiso 0.576(18) 1 calc PR B 5
H3C H 0.7762 0.1387 0.8571 0.114 Uiso 0.576(18) 1 calc PR B 5
C1' C 0.8544(10) 0.2222(10) 0.9777(5) 0.077(4) Uani 0.424(18) 1 d PDU B 6
H1'1 H 0.8328 0.1569 0.9852 0.115 Uiso 0.424(18) 1 calc PR B 6
H1'2 H 0.8226 0.2778 0.9846 0.115 Uiso 0.424(18) 1 calc PR B 6
H1'3 H 0.9009 0.2294 1.0087 0.115 Uiso 0.424(18) 1 calc PR B 6
C3' C 0.8251(10) 0.1749(11) 0.8402(5) 0.091(4) Uani 0.424(18) 1 d PDU B 6
H3'1 H 0.8564 0.1733 0.8085 0.136 Uiso 0.424(18) 1 calc PR B 6
H3'2 H 0.7817 0.2140 0.8216 0.136 Uiso 0.424(18) 1 calc PR B 6
H3'3 H 0.8118 0.1053 0.8495 0.136 Uiso 0.424(18) 1 calc PR B 6
C2' C 0.9345(5) 0.1593(9) 0.9309(8) 0.075(4) Uani 0.424(18) 1 d PDU B 6
H2'1 H 0.9655 0.1927 0.9689 0.112 Uiso 0.424(18) 1 calc PR B 6
H2'2 H 0.9606 0.1513 0.8955 0.112 Uiso 0.424(18) 1 calc PR B 6
H2'3 H 0.9202 0.0923 0.9443 0.112 Uiso 0.424(18) 1 calc PR B 6


_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
C4 C2 1.502(7) . ?
C4 C1 1.522(6) . ?
C4 C5 1.522(5) . ?
C4 C1' 1.527(7) . ?
C4 C3' 1.527(7) . ?
C4 C2' 1.542(7) . ?
C4 C3 1.551(6) . ?
C5 N2 1.329(4) . ?
C5 P1 1.743(3) . ?
C6 N1 1.331(4) . ?
C6 C7 1.520(5) . ?
C6 P1 1.751(3) . ?
C7 C10 1.519(6) . ?
C7 C8 1.525(6) . ?
C7 C9 1.537(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N3 1.331(4) . ?
C11 C12' 1.500(17) . ?
C11 C12 1.536(15) . ?
C11 P2 1.737(3) . ?
C12 C14 1.520(9) . ?
C12 C13 1.521(9) . ?
C12 C15 1.549(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O1 1.448(8) . ?
C16 C17 1.500(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.525(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.491(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O1 1.443(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C12' C14' 1.516(9) . ?
C12' C13' 1.521(9) . ?
C12' C15' 1.554(9) . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
C16' O1 1.450(8) . ?
C16' C17' 1.511(9) . ?
C16' H16C 0.9700 . ?
C16' H16D 0.9700 . ?
C17' C18' 1.494(9) . ?
C17' H17C 0.9700 . ?
C17' H17D 0.9700 . ?
C18' C19' 1.503(8) . ?
C18' H18C 0.9700 . ?
C18' H18D 0.9700 . ?
C19' O1 1.443(8) . ?
C19' H19C 0.9700 . ?
C19' H19D 0.9700 . ?
La1 N2 2.503(3) . ?
La1 N2 2.503(3) 2_756 ?
La1 N3 2.524(3) . ?
La1 N3 2.524(3) 2_756 ?
La1 N1 2.541(2) . ?
La1 N1 2.541(2) 2_756 ?
La1 O1 2.543(2) . ?
La1 O1 2.543(2) 2_756 ?
N1 N2 1.377(3) . ?
N3 N3 1.373(5) 2_756 ?
P2 C11 1.737(3) 2_756 ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1' H1'1 0.9600 . ?
C1' H1'2 0.9600 . ?
C1' H1'3 0.9600 . ?
C3' H3'1 0.9600 . ?
C3' H3'2 0.9600 . ?
C3' H3'3 0.9600 . ?
C2' H2'1 0.9600 . ?
C2' H2'2 0.9600 . ?
C2' H2'3 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C4 C1 123.8(7) . . ?
C2 C4 C5 113.9(5) . . ?
C1 C4 C5 110.5(4) . . ?
C2 C4 C1' 104.8(10) . . ?
C1 C4 C1' 25.2(5) . . ?
C5 C4 C1' 110.5(6) . . ?
C2 C4 C3' 80.9(7) . . ?
C1 C4 C3' 114.3(10) . . ?
C5 C4 C3' 109.6(6) . . ?
C1' C4 C3' 132.3(9) . . ?
C2 C4 C2' 24.8(5) . . ?
C1 C4 C2' 109.9(8) . . ?
C5 C4 C2' 106.4(5) . . ?
C1' C4 C2' 86.4(10) . . ?
C3' C4 C2' 105.6(8) . . ?
C2 C4 C3 106.9(6) . . ?
C1 C4 C3 92.1(8) . . ?
C5 C4 C3 105.7(4) . . ?
C1' C4 C3 115.2(9) . . ?
C3' C4 C3 27.4(6) . . ?
C2' C4 C3 130.9(7) . . ?
N2 C5 C4 118.7(3) . . ?
N2 C5 P1 113.4(2) . . ?
C4 C5 P1 127.8(2) . . ?
N1 C6 C7 119.4(3) . . ?
N1 C6 P1 113.3(2) . . ?
C7 C6 P1 127.2(2) . . ?
C10 C7 C6 110.1(3) . . ?
C10 C7 C8 110.5(4) . . ?
C6 C7 C8 109.2(3) . . ?
C10 C7 C9 108.2(4) . . ?
C6 C7 C9 110.0(3) . . ?
C8 C7 C9 108.9(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12' 122.0(5) . . ?
N3 C11 C12 119.0(4) . . ?
C12' C11 C12 11.3(7) . . ?
N3 C11 P2 114.0(2) . . ?
C12' C11 P2 123.5(5) . . ?
C12 C11 P2 126.8(4) . . ?
C14 C12 C13 111.3(10) . . ?
C14 C12 C11 110.9(8) . . ?
C13 C12 C11 110.5(8) . . ?
C14 C12 C15 106.6(10) . . ?
C13 C12 C15 105.7(10) . . ?
C11 C12 C15 111.7(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 C17 104.5(8) . . ?
O1 C16 H16A 110.9 . . ?
C17 C16 H16A 110.9 . . ?
O1 C16 H16B 110.9 . . ?
C17 C16 H16B 110.9 . . ?
H16A C16 H16B 108.9 . . ?
C16 C17 C18 101.5(10) . . ?
C16 C17 H17A 111.5 . . ?
C18 C17 H17A 111.5 . . ?
C16 C17 H17B 111.5 . . ?
C18 C17 H17B 111.5 . . ?
H17A C17 H17B 109.3 . . ?
C19 C18 C17 103.7(9) . . ?
C19 C18 H18A 111.0 . . ?
C17 C18 H18A 111.0 . . ?
C19 C18 H18B 111.0 . . ?
C17 C18 H18B 111.0 . . ?
H18A C18 H18B 109.0 . . ?
O1 C19 C18 101.2(9) . . ?
O1 C19 H19A 111.5 . . ?
C18 C19 H19A 111.5 . . ?
O1 C19 H19B 111.5 . . ?
C18 C19 H19B 111.5 . . ?
H19A C19 H19B 109.3 . . ?
C11 C12' C14' 108.0(9) . . ?
C11 C12' C13' 111.4(10) . . ?
C14' C12' C13' 110.3(11) . . ?
C11 C12' C15' 111.0(9) . . ?
C14' C12' C15' 109.9(11) . . ?
C13' C12' C15' 106.3(11) . . ?
C12' C13' H13D 109.5 . . ?
C12' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12' C14' H14D 109.5 . . ?
C12' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C12' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C12' C15' H15D 109.5 . . ?
C12' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C12' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
O1 C16' C17' 106.4(8) . . ?
O1 C16' H16C 110.4 . . ?
C17' C16' H16C 110.4 . . ?
O1 C16' H16D 110.4 . . ?
C17' C16' H16D 110.4 . . ?
H16C C16' H16D 108.6 . . ?
C18' C17' C16' 107.9(9) . . ?
C18' C17' H17C 110.1 . . ?
C16' C17' H17C 110.1 . . ?
C18' C17' H17D 110.1 . . ?
C16' C17' H17D 110.1 . . ?
H17C C17' H17D 108.4 . . ?
C17' C18' C19' 103.7(9) . . ?
C17' C18' H18C 111.0 . . ?
C19' C18' H18C 111.0 . . ?
C17' C18' H18D 111.0 . . ?
C19' C18' H18D 111.0 . . ?
H18C C18' H18D 109.0 . . ?
O1 C19' C18' 110.7(8) . . ?
O1 C19' H19C 109.5 . . ?
C18' C19' H19C 109.5 . . ?
O1 C19' H19D 109.5 . . ?
C18' C19' H19D 109.5 . . ?
H19C C19' H19D 108.1 . . ?
N2 La1 N2 171.77(11) . 2_756 ?
N2 La1 N3 93.35(9) . . ?
N2 La1 N3 94.57(9) 2_756 . ?
N2 La1 N3 94.57(9) . 2_756 ?
N2 La1 N3 93.35(9) 2_756 2_756 ?
N3 La1 N3 31.57(11) . 2_756 ?
N2 La1 N1 31.66(8) . . ?
N2 La1 N1 140.14(8) 2_756 . ?
N3 La1 N1 124.42(9) . . ?
N3 La1 N1 123.73(9) 2_756 . ?
N2 La1 N1 140.14(8) . 2_756 ?
N2 La1 N1 31.66(8) 2_756 2_756 ?
N3 La1 N1 123.73(9) . 2_756 ?
N3 La1 N1 124.42(9) 2_756 2_756 ?
N1 La1 N1 108.78(11) . 2_756 ?
N2 La1 O1 91.02(8) . . ?
N2 La1 O1 86.85(8) 2_756 . ?
N3 La1 O1 120.79(8) . . ?
N3 La1 O1 89.23(8) 2_756 . ?
N1 La1 O1 80.24(8) . . ?
N1 La1 O1 82.41(8) 2_756 . ?
N2 La1 O1 86.85(8) . 2_756 ?
N2 La1 O1 91.02(8) 2_756 2_756 ?
N3 La1 O1 89.23(8) . 2_756 ?
N3 La1 O1 120.79(8) 2_756 2_756 ?
N1 La1 O1 82.41(8) . 2_756 ?
N1 La1 O1 80.24(8) 2_756 2_756 ?
O1 La1 O1 149.98(12) . 2_756 ?
C6 N1 N2 112.7(2) . . ?
C6 N1 La1 173.7(2) . . ?
N2 N1 La1 72.63(15) . . ?
C5 N2 N1 113.1(3) . . ?
C5 N2 La1 170.8(2) . . ?
N1 N2 La1 75.71(15) . . ?
C11 N3 N3 112.48(18) . 2_756 ?
C11 N3 La1 173.3(2) . . ?
N3 N3 La1 74.22(6) 2_756 . ?
C19 O1 C19' 15.0(9) . . ?
C19 O1 C16 112.2(7) . . ?
C19' O1 C16 97.3(7) . . ?
C19 O1 C16' 121.5(8) . . ?
C19' O1 C16' 106.9(7) . . ?
C16 O1 C16' 10.6(13) . . ?
C19 O1 La1 119.0(6) . . ?
C19' O1 La1 133.7(5) . . ?
C16 O1 La1 128.7(5) . . ?
C16' O1 La1 119.4(5) . . ?
C5 P1 C6 87.35(15) . . ?
C11 P2 C11 86.9(2) 2_756 . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C1' H1'1 109.5 . . ?
C4 C1' H1'2 109.5 . . ?
H1'1 C1' H1'2 109.5 . . ?
C4 C1' H1'3 109.5 . . ?
H1'1 C1' H1'3 109.5 . . ?
H1'2 C1' H1'3 109.5 . . ?
C4 C3' H3'1 109.5 . . ?
C4 C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C4 C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C4 C2' H2'1 109.5 . . ?
C4 C2' H2'2 109.5 . . ?
H2'1 C2' H2'2 109.5 . . ?
C4 C2' H2'3 109.5 . . ?
H2'1 C2' H2'3 109.5 . . ?
H2'2 C2' H2'3 109.5 . . ?

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
C2 C4 C5 N2 39.6(7) . . . . ?
C1 C4 C5 N2 -175.8(6) . . . . ?
C1' C4 C5 N2 157.2(8) . . . . ?
C3' C4 C5 N2 -48.9(9) . . . . ?
C2' C4 C5 N2 64.9(7) . . . . ?
C3 C4 C5 N2 -77.5(6) . . . . ?
C2 C4 C5 P1 -142.6(7) . . . . ?
C1 C4 C5 P1 2.0(6) . . . . ?
C1' C4 C5 P1 -25.0(8) . . . . ?
C3' C4 C5 P1 128.9(9) . . . . ?
C2' C4 C5 P1 -117.3(7) . . . . ?
C3 C4 C5 P1 100.3(6) . . . . ?
N1 C6 C7 C10 -50.0(4) . . . . ?
P1 C6 C7 C10 133.1(3) . . . . ?
N1 C6 C7 C8 71.5(4) . . . . ?
P1 C6 C7 C8 -105.5(4) . . . . ?
N1 C6 C7 C9 -169.1(3) . . . . ?
P1 C6 C7 C9 13.9(5) . . . . ?
N3 C11 C12 C14 -47.4(10) . . . . ?
C12' C11 C12 C14 61(3) . . . . ?
P2 C11 C12 C14 138.6(7) . . . . ?
N3 C11 C12 C13 -171.3(7) . . . . ?
C12' C11 C12 C13 -63(3) . . . . ?
P2 C11 C12 C13 14.7(11) . . . . ?
N3 C11 C12 C15 71.3(8) . . . . ?
C12' C11 C12 C15 -180(4) . . . . ?
P2 C11 C12 C15 -102.7(7) . . . . ?
O1 C16 C17 C18 -26.7(18) . . . . ?
C16 C17 C18 C19 40.5(16) . . . . ?
C17 C18 C19 O1 -37.8(14) . . . . ?
N3 C11 C12' C14' 130.1(8) . . . . ?
C12 C11 C12' C14' 52(3) . . . . ?
P2 C11 C12' C14' -58.0(10) . . . . ?
N3 C11 C12' C13' 8.9(12) . . . . ?
C12 C11 C12' C13' -69(3) . . . . ?
P2 C11 C12' C13' -179.2(8) . . . . ?
N3 C11 C12' C15' -109.3(8) . . . . ?
C12 C11 C12' C15' 173(4) . . . . ?
P2 C11 C12' C15' 62.5(9) . . . . ?
O1 C16' C17' C18' 18(2) . . . . ?
C16' C17' C18' C19' -8.1(19) . . . . ?
C17' C18' C19' O1 -5.1(17) . . . . ?
C7 C6 N1 N2 -177.3(3) . . . . ?
P1 C6 N1 N2 0.1(3) . . . . ?
C7 C6 N1 La1 35(2) . . . . ?
P1 C6 N1 La1 -147.6(18) . . . . ?
N2 La1 N1 C6 149(2) . . . . ?
N2 La1 N1 C6 -32(2) 2_756 . . . ?
N3 La1 N1 C6 161.4(19) . . . . ?
N3 La1 N1 C6 123.1(19) 2_756 . . . ?
N1 La1 N1 C6 -37.8(19) 2_756 . . . ?
O1 La1 N1 C6 40.6(19) . . . . ?
O1 La1 N1 C6 -115(2) 2_756 . . . ?
N2 La1 N1 N2 178.78(4) 2_756 . . . ?
N3 La1 N1 N2 12.53(19) . . . . ?
N3 La1 N1 N2 -25.80(19) 2_756 . . . ?
N1 La1 N1 N2 173.29(18) 2_756 . . . ?
O1 La1 N1 N2 -108.25(17) . . . . ?
O1 La1 N1 N2 96.35(17) 2_756 . . . ?
C4 C5 N2 N1 176.9(3) . . . . ?
P1 C5 N2 N1 -1.2(4) . . . . ?
C4 C5 N2 La1 -20.1(16) . . . . ?
P1 C5 N2 La1 161.8(12) . . . . ?
C6 N1 N2 C5 0.7(4) . . . . ?
La1 N1 N2 C5 177.2(3) . . . . ?
C6 N1 N2 La1 -176.5(2) . . . . ?
N2 La1 N2 C5 -169.3(14) 2_756 . . . ?
N3 La1 N2 C5 26.5(14) . . . . ?
N3 La1 N2 C5 -5.1(14) 2_756 . . . ?
N1 La1 N2 C5 -163.9(15) . . . . ?
N1 La1 N2 C5 -173.8(13) 2_756 . . . ?
O1 La1 N2 C5 -94.4(14) . . . . ?
O1 La1 N2 C5 115.5(14) 2_756 . . . ?
N2 La1 N2 N1 -5.47(15) 2_756 . . . ?
N3 La1 N2 N1 -169.67(16) . . . . ?
N3 La1 N2 N1 158.71(16) 2_756 . . . ?
N1 La1 N2 N1 -9.9(3) 2_756 . . . ?
O1 La1 N2 N1 69.40(16) . . . . ?
O1 La1 N2 N1 -80.63(16) 2_756 . . . ?
C12' C11 N3 N3 173.0(6) . . . 2_756 ?
C12 C11 N3 N3 -174.3(5) . . . 2_756 ?
P2 C11 N3 N3 0.4(5) . . . 2_756 ?
C12' C11 N3 La1 -9(3) . . . . ?
C12 C11 N3 La1 4(3) . . . . ?
P2 C11 N3 La1 178(100) . . . . ?
N2 La1 N3 C11 89(2) . . . . ?
N2 La1 N3 C11 -89(2) 2_756 . . . ?
N3 La1 N3 C11 -178(100) 2_756 . . . ?
N1 La1 N3 C11 82(2) . . . . ?
N1 La1 N3 C11 -76(2) 2_756 . . . ?
O1 La1 N3 C11 -178(100) . . . . ?
O1 La1 N3 C11 2(2) 2_756 . . . ?
N2 La1 N3 N3 -93.3(2) . . . 2_756 ?
N2 La1 N3 N3 89.0(2) 2_756 . . 2_756 ?
N1 La1 N3 N3 -99.8(2) . . . 2_756 ?
N1 La1 N3 N3 102.2(2) 2_756 . . 2_756 ?
O1 La1 N3 N3 -0.1(3) . . . 2_756 ?
O1 La1 N3 N3 179.9(2) 2_756 . . 2_756 ?
C18 C19 O1 C19' 29(6) . . . . ?
C18 C19 O1 C16 21.5(16) . . . . ?
C18 C19 O1 C16' 15.7(19) . . . . ?
C18 C19 O1 La1 -161.6(7) . . . . ?
C18' C19' O1 C19 -151(7) . . . . ?
C18' C19' O1 C16 21.6(17) . . . . ?
C18' C19' O1 C16' 16.8(17) . . . . ?
C18' C19' O1 La1 -164.3(8) . . . . ?
C17 C16 O1 C19 3.7(19) . . . . ?
C17 C16 O1 C19' 1.7(19) . . . . ?
C17 C16 O1 C16' 156(10) . . . . ?
C17 C16 O1 La1 -172.8(8) . . . . ?
C17' C16' O1 C19 -18(2) . . . . ?
C17' C16' O1 C19' -21.3(19) . . . . ?
C17' C16' O1 C16 -48(8) . . . . ?
C17' C16' O1 La1 159.6(10) . . . . ?
N2 La1 O1 C19 -170.3(10) . . . . ?
N2 La1 O1 C19 1.7(10) 2_756 . . . ?
N3 La1 O1 C19 95.2(10) . . . . ?
N3 La1 O1 C19 95.1(10) 2_756 . . . ?
N1 La1 O1 C19 -140.4(10) . . . . ?
N1 La1 O1 C19 -29.8(10) 2_756 . . . ?
O1 La1 O1 C19 -84.8(10) 2_756 . . . ?
N2 La1 O1 C19' -166.5(13) . . . . ?
N2 La1 O1 C19' 5.5(12) 2_756 . . . ?
N3 La1 O1 C19' 99.0(13) . . . . ?
N3 La1 O1 C19' 98.9(13) 2_756 . . . ?
N1 La1 O1 C19' -136.6(13) . . . . ?
N1 La1 O1 C19' -26.0(12) 2_756 . . . ?
O1 La1 O1 C19' -81.0(12) 2_756 . . . ?
N2 La1 O1 C16 6.0(13) . . . . ?
N2 La1 O1 C16 178.0(13) 2_756 . . . ?
N3 La1 O1 C16 -88.5(13) . . . . ?
N3 La1 O1 C16 -88.6(13) 2_756 . . . ?
N1 La1 O1 C16 35.9(13) . . . . ?
N1 La1 O1 C16 146.5(13) 2_756 . . . ?
O1 La1 O1 C16 91.4(13) 2_756 . . . ?
N2 La1 O1 C16' 12.3(11) . . . . ?
N2 La1 O1 C16' -175.6(11) 2_756 . . . ?
N3 La1 O1 C16' -82.2(11) . . . . ?
N3 La1 O1 C16' -82.2(11) 2_756 . . . ?
N1 La1 O1 C16' 42.2(11) . . . . ?
N1 La1 O1 C16' 152.9(11) 2_756 . . . ?
O1 La1 O1 C16' 97.8(11) 2_756 . . . ?
N2 C5 P1 C6 1.0(3) . . . . ?
C4 C5 P1 C6 -176.9(3) . . . . ?
N1 C6 P1 C5 -0.6(2) . . . . ?
C7 C6 P1 C5 176.5(3) . . . . ?
N3 C11 P2 C11 -0.15(18) . . . 2_756 ?
C12' C11 P2 C11 -172.6(7) . . . 2_756 ?
C12 C11 P2 C11 174.1(6) . . . 2_756 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.061
####################################################################### 
# 
# 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_140426-1
_database_code_depnum_ccdc_archive 'CCDC 1420407'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H70 Ce N6 O2 P3'
_chemical_formula_weight         876.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.7512(14)
_cell_length_b                   12.8964(7)
_cell_length_c                   20.2950(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.538(6)
_cell_angle_gamma                90.00
_cell_volume                     4790.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3175
_cell_measurement_theta_min      2.993
_cell_measurement_theta_max      25.995

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1836
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57788
_exptl_absorpt_correction_T_max  1.00000
_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_special_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.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10593
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.99
_reflns_number_total             4699
_reflns_number_gt                4001
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0560P)²+0.5127P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4699
_refine_ls_number_parameters     275
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.092
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 1.0000 0.32836(2) 0.7500 0.03662(12) Uani 1 2 d S . .
P1 P 0.88043(7) 0.45094(10) 0.92742(5) 0.0585(3) Uani 1 1 d . . .
P2 P 1.0000 -0.05198(14) 0.7500 0.0851(7) Uani 1 2 d S . .
N1 N 0.94722(18) 0.4432(3) 0.82863(15) 0.0442(8) Uani 1 1 d . . .
N2 N 0.92940(19) 0.3423(2) 0.83975(16) 0.0451(8) Uani 1 1 d . . .
N3 N 0.96706(18) 0.1417(3) 0.72666(17) 0.0483(8) Uani 1 1 d . . .
O1 O 0.88328(16) 0.3794(2) 0.66804(13) 0.0577(8) Uani 1 1 d . C .
C1 C 0.8934(2) 0.3336(3) 0.88929(18) 0.0472(10) Uani 1 1 d . . .
C2 C 0.9261(2) 0.5095(3) 0.87047(17) 0.0453(9) Uani 1 1 d . . .
C3 C 0.8658(3) 0.2257(4) 0.9049(2) 0.0615(12) Uani 1 1 d . . .
C4 C 0.8071(5) 0.1939(6) 0.8439(4) 0.159(4) Uani 1 1 d . . .
H4A H 0.8118 0.2350 0.8056 0.238 Uiso 1 1 calc R . .
H4B H 0.7597 0.2047 0.8534 0.238 Uiso 1 1 calc R . .
H4C H 0.8129 0.1219 0.8342 0.238 Uiso 1 1 calc R . .
C5 C 0.9264(5) 0.1492(5) 0.9148(5) 0.146(4) Uani 1 1 d . . .
H5A H 0.9631 0.1680 0.9538 0.219 Uiso 1 1 calc R . .
H5B H 0.9475 0.1486 0.8757 0.219 Uiso 1 1 calc R . .
H5C H 0.9079 0.0814 0.9213 0.219 Uiso 1 1 calc R . .
C6 C 0.8341(4) 0.2309(6) 0.9667(3) 0.124(3) Uani 1 1 d . . .
H6A H 0.8110 0.1660 0.9724 0.187 Uiso 1 1 calc R . .
H6B H 0.7985 0.2855 0.9615 0.187 Uiso 1 1 calc R . .
H6C H 0.8723 0.2443 1.0056 0.187 Uiso 1 1 calc R . .
C7 C 0.9389(3) 0.6255(3) 0.8631(2) 0.0547(11) Uani 1 1 d . . .
C8 C 0.9242(4) 0.6850(4) 0.9240(3) 0.094(2) Uani 1 1 d . . .
H8A H 0.8744 0.6748 0.9272 0.142 Uiso 1 1 calc R . .
H8B H 0.9330 0.7576 0.9187 0.142 Uiso 1 1 calc R . .
H8C H 0.9562 0.6600 0.9644 0.142 Uiso 1 1 calc R . .
C9 C 0.8867(4) 0.6649(4) 0.7990(3) 0.0841(17) Uani 1 1 d . . .
H9A H 0.8936 0.6251 0.7609 0.126 Uiso 1 1 calc R . .
H9B H 0.8966 0.7366 0.7921 0.126 Uiso 1 1 calc R . .
H9C H 0.8371 0.6575 0.8039 0.126 Uiso 1 1 calc R . .
C10 C 1.0181(3) 0.6448(4) 0.8587(3) 0.0868(18) Uani 1 1 d . . .
H10A H 1.0499 0.6276 0.9011 0.130 Uiso 1 1 calc R . .
H10B H 1.0243 0.7165 0.8486 0.130 Uiso 1 1 calc R . .
H10C H 1.0299 0.6024 0.8237 0.130 Uiso 1 1 calc R . .
C11 C 0.9429(2) 0.0463(3) 0.7095(2) 0.0606(12) Uani 1 1 d . A .
C12 C 0.8711(3) 0.0294(4) 0.6588(3) 0.0789(16) Uani 1 1 d D . .
C13 C 0.8199(5) 0.1140(7) 0.6529(5) 0.095(3) Uani 0.60 1 d PDU A 1
H13A H 0.7796 0.1015 0.6156 0.143 Uiso 0.60 1 calc PR A 1
H13B H 0.8437 0.1775 0.6455 0.143 Uiso 0.60 1 calc PR A 1
H13C H 0.8022 0.1195 0.6938 0.143 Uiso 0.60 1 calc PR A 1
C14 C 0.8944(9) 0.0183(15) 0.5870(7) 0.151(5) Uani 0.50 1 d PDU A 1
H14A H 0.8519 0.0040 0.5523 0.227 Uiso 0.50 1 calc PR A 1
H14B H 0.9288 -0.0375 0.5892 0.227 Uiso 0.50 1 calc PR A 1
H14C H 0.9165 0.0817 0.5767 0.227 Uiso 0.50 1 calc PR A 1
C15 C 0.8410(9) -0.0786(11) 0.6628(9) 0.129(5) Uani 0.50 1 d PDU A 1
H15A H 0.8181 -0.0830 0.7006 0.194 Uiso 0.50 1 calc PR A 1
H15B H 0.8802 -0.1280 0.6682 0.194 Uiso 0.50 1 calc PR A 1
H15C H 0.8058 -0.0935 0.6220 0.194 Uiso 0.50 1 calc PR A 1
C13' C 0.8154(7) -0.0122(14) 0.7058(7) 0.109(4) Uani 0.40 1 d PDU A 2
H13D H 0.7746 -0.0471 0.6778 0.163 Uiso 0.40 1 calc PR A 2
H13E H 0.7981 0.0457 0.7277 0.163 Uiso 0.40 1 calc PR A 2
H13F H 0.8410 -0.0594 0.7393 0.163 Uiso 0.40 1 calc PR A 2
C14' C 0.8752(9) 0.0909(14) 0.5931(8) 0.156(5) Uani 0.50 1 d PDU A 2
H14D H 0.9253 0.0971 0.5897 0.235 Uiso 0.50 1 calc PR A 2
H14E H 0.8548 0.1588 0.5949 0.235 Uiso 0.50 1 calc PR A 2
H14F H 0.8482 0.0545 0.5544 0.235 Uiso 0.50 1 calc PR A 2
C15' C 0.8684(10) -0.0695(13) 0.6211(9) 0.127(5) Uani 0.50 1 d PDU A 2
H15D H 0.9107 -0.0748 0.6018 0.190 Uiso 0.50 1 calc PR A 2
H15E H 0.8251 -0.0712 0.5857 0.190 Uiso 0.50 1 calc PR A 2
H15F H 0.8677 -0.1266 0.6513 0.190 Uiso 0.50 1 calc PR A 2
C16 C 0.8145(3) 0.4058(6) 0.6833(3) 0.0907(16) Uani 1 1 d U C .
H16A H 0.8162 0.4756 0.7012 0.109 Uiso 1 1 calc R . .
H16B H 0.8033 0.3584 0.7167 0.109 Uiso 1 1 calc R . .
C17 C 0.7584(3) 0.3985(6) 0.6203(3) 0.1012(16) Uani 1 1 d DU . .
H17A H 0.7170 0.4416 0.6223 0.121 Uiso 0.50 1 d PR B 1
H17B H 0.7430 0.3276 0.6093 0.121 Uiso 0.50 1 d PR B 1
H17C H 0.7310 0.4626 0.6123 0.121 Uiso 0.50 1 d PR B 2
H17D H 0.7250 0.3416 0.6233 0.121 Uiso 0.50 1 d PR B 2
C18 C 0.7995(6) 0.4385(11) 0.5744(6) 0.096(2) Uani 0.50 1 d PDU C 1
H18A H 0.8030 0.5134 0.5776 0.115 Uiso 0.50 1 calc PR C 1
H18B H 0.7768 0.4198 0.5283 0.115 Uiso 0.50 1 calc PR C 1
C18' C 0.7982(6) 0.3756(12) 0.5624(6) 0.093(2) Uani 0.50 1 d PDU C 2
H18C H 0.7879 0.3058 0.5451 0.112 Uiso 0.50 1 calc PR C 2
H18D H 0.7839 0.4247 0.5256 0.112 Uiso 0.50 1 calc PR C 2
C19 C 0.8767(3) 0.3878(5) 0.5959(2) 0.0868(15) Uani 1 1 d DU . .
H19A H 0.8771 0.3197 0.5748 0.104 Uiso 0.50 1 d PR C 1
H19B H 0.9141 0.4317 0.5798 0.104 Uiso 0.50 1 d PR C 1
H19C H 0.9031 0.3327 0.5798 0.104 Uiso 0.50 1 d PR C 2
H19D H 0.8941 0.4537 0.5858 0.104 Uiso 0.50 1 d PR C 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
Ce1 N2 2.480(3) 2_756 ?
Ce1 N2 2.480(3) . ?
Ce1 N3 2.504(3) . ?
Ce1 N3 2.504(3) 2_756 ?
Ce1 N1 2.531(3) 2_756 ?
Ce1 N1 2.531(3) . ?
Ce1 O1 2.532(3) 2_756 ?
Ce1 O1 2.532(3) . ?
P1 C1 1.740(4) . ?
P1 C2 1.752(4) . ?
P2 C11 1.745(5) 2_756 ?
P2 C11 1.745(5) . ?
N1 C2 1.324(5) . ?
N1 N2 1.374(4) . ?
N2 C1 1.332(5) . ?
N3 C11 1.332(5) . ?
N3 N3 1.384(6) 2_756 ?
O1 C16 1.431(6) . ?
O1 C19 1.447(5) . ?
C1 C3 1.541(6) . ?
C2 C7 1.528(6) . ?
C3 C5 1.487(9) . ?
C3 C6 1.501(7) . ?
C3 C4 1.524(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C10 1.528(7) . ?
C7 C8 1.530(7) . ?
C7 C9 1.534(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.523(6) . ?
C12 C13 1.441(9) . ?
C12 C15' 1.483(12) . ?
C12 C15 1.511(13) . ?
C12 C14' 1.568(15) . ?
C12 C14 1.617(14) . ?
C12 C13' 1.650(14) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
C16 C17 1.472(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.430(12) . ?
C17 C18' 1.552(12) . ?
C17 H17A 0.9623 . ?
C17 H17B 0.9707 . ?
C17 H17C 0.9681 . ?
C17 H17D 0.9750 . ?
C18 C19 1.561(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18' C19 1.491(11) . ?
C18' H18C 0.9700 . ?
C18' H18D 0.9700 . ?
C19 H19A 0.9776 . ?
C19 H19B 1.0096 . ?
C19 H19C 0.9626 . ?
C19 H19D 0.9490 . ?

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 Ce1 N2 171.66(14) 2_756 . ?
N2 Ce1 N3 94.59(11) 2_756 . ?
N2 Ce1 N3 93.42(11) . . ?
N2 Ce1 N3 93.42(11) 2_756 2_756 ?
N2 Ce1 N3 94.59(11) . 2_756 ?
N3 Ce1 N3 32.08(14) . 2_756 ?
N2 Ce1 N1 31.81(10) 2_756 2_756 ?
N2 Ce1 N1 139.89(11) . 2_756 ?
N3 Ce1 N1 123.87(11) . 2_756 ?
N3 Ce1 N1 124.58(11) 2_756 2_756 ?
N2 Ce1 N1 139.89(11) 2_756 . ?
N2 Ce1 N1 31.81(10) . . ?
N3 Ce1 N1 124.58(11) . . ?
N3 Ce1 N1 123.87(11) 2_756 . ?
N1 Ce1 N1 108.36(15) 2_756 . ?
N2 Ce1 O1 86.59(10) 2_756 2_756 ?
N2 Ce1 O1 91.25(10) . 2_756 ?
N3 Ce1 O1 121.10(10) . 2_756 ?
N3 Ce1 O1 89.02(10) 2_756 2_756 ?
N1 Ce1 O1 82.04(10) 2_756 2_756 ?
N1 Ce1 O1 80.46(10) . 2_756 ?
N2 Ce1 O1 91.25(10) 2_756 . ?
N2 Ce1 O1 86.59(10) . . ?
N3 Ce1 O1 89.02(10) . . ?
N3 Ce1 O1 121.10(11) 2_756 . ?
N1 Ce1 O1 80.46(10) 2_756 . ?
N1 Ce1 O1 82.04(10) . . ?
O1 Ce1 O1 149.88(15) 2_756 . ?
C1 P1 C2 86.91(19) . . ?
C11 P2 C11 86.9(3) 2_756 . ?
C2 N1 N2 112.9(3) . . ?
C2 N1 Ce1 173.8(3) . . ?
N2 N1 Ce1 72.05(19) . . ?
C1 N2 N1 112.6(3) . . ?
C1 N2 Ce1 170.8(3) . . ?
N1 N2 Ce1 76.14(19) . . ?
C11 N3 N3 112.4(2) . 2_756 ?
C11 N3 Ce1 173.6(3) . . ?
N3 N3 Ce1 73.96(7) 2_756 . ?
C16 O1 C19 108.5(4) . . ?
C16 O1 Ce1 127.7(3) . . ?
C19 O1 Ce1 123.8(3) . . ?
N2 C1 C3 118.6(4) . . ?
N2 C1 P1 113.9(3) . . ?
C3 C1 P1 127.5(3) . . ?
N1 C2 C7 119.6(3) . . ?
N1 C2 P1 113.7(3) . . ?
C7 C2 P1 126.6(3) . . ?
C5 C3 C6 110.3(5) . . ?
C5 C3 C4 109.1(7) . . ?
C6 C3 C4 110.1(6) . . ?
C5 C3 C1 110.3(5) . . ?
C6 C3 C1 110.1(4) . . ?
C4 C3 C1 106.9(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 C10 109.9(4) . . ?
C2 C7 C8 110.6(4) . . ?
C10 C7 C8 108.2(5) . . ?
C2 C7 C9 108.8(4) . . ?
C10 C7 C9 110.3(4) . . ?
C8 C7 C9 109.0(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 120.6(4) . . ?
N3 C11 P2 114.1(3) . . ?
C12 C11 P2 125.2(3) . . ?
C13 C12 C15' 131.4(8) . . ?
C13 C12 C15 117.0(9) . . ?
C15' C12 C15 42.5(8) . . ?
C13 C12 C11 115.1(5) . . ?
C15' C12 C11 113.4(7) . . ?
C15 C12 C11 112.4(7) . . ?
C13 C12 C14' 72.7(9) . . ?
C15' C12 C14' 89.9(11) . . ?
C15 C12 C14' 126.8(9) . . ?
C11 C12 C14' 107.6(7) . . ?
C13 C12 C14 107.4(9) . . ?
C15' C12 C14 56.2(9) . . ?
C15 C12 C14 98.2(8) . . ?
C11 C12 C14 104.4(7) . . ?
C14' C12 C14 37.3(8) . . ?
C13 C12 C13' 78.5(8) . . ?
C15' C12 C13' 93.7(10) . . ?
C15 C12 C13' 51.6(8) . . ?
C11 C12 C13' 103.5(6) . . ?
C14' C12 C13' 144.2(9) . . ?
C14 C12 C13' 145.3(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
C12 C13' H13D 109.5 . . ?
C12 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12 C14' H14D 109.5 . . ?
C12 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C12 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C12 C15' H15D 109.5 . . ?
C12 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C12 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
O1 C16 C17 107.8(5) . . ?
O1 C16 H16A 110.1 . . ?
C17 C16 H16A 110.1 . . ?
O1 C16 H16B 110.1 . . ?
C17 C16 H16B 110.1 . . ?
H16A C16 H16B 108.5 . . ?
C18 C17 C16 99.0(7) . . ?
C18 C17 C18' 32.6(7) . . ?
C16 C17 C18' 107.4(6) . . ?
C18 C17 H17A 111.9 . . ?
C16 C17 H17A 111.1 . . ?
C18' C17 H17A 131.7 . . ?
C18 C17 H17B 111.4 . . ?
C16 C17 H17B 112.5 . . ?
C18' C17 H17B 79.2 . . ?
H17A C17 H17B 110.6 . . ?
C18 C17 H17C 85.6 . . ?
C16 C17 H17C 110.3 . . ?
C18' C17 H17C 111.0 . . ?
H17A C17 H17C 27.2 . . ?
H17B C17 H17C 130.2 . . ?
C18 C17 H17D 139.1 . . ?
C16 C17 H17D 110.1 . . ?
C18' C17 H17D 108.9 . . ?
H17A C17 H17D 84.1 . . ?
H17B C17 H17D 30.9 . . ?
H17C C17 H17D 109.2 . . ?
C17 C18 C19 105.4(8) . . ?
C17 C18 H18A 110.7 . . ?
C19 C18 H18A 110.7 . . ?
C17 C18 H18B 110.7 . . ?
C19 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
C19 C18' C17 102.9(7) . . ?
C19 C18' H18C 111.2 . . ?
C17 C18' H18C 111.2 . . ?
C19 C18' H18D 111.2 . . ?
C17 C18' H18D 111.2 . . ?
H18C C18' H18D 109.1 . . ?
O1 C19 C18' 108.2(6) . . ?
O1 C19 C18 100.7(6) . . ?
C18' C19 C18 32.1(7) . . ?
O1 C19 H19A 111.6 . . ?
C18' C19 H19A 78.8 . . ?
C18 C19 H19A 110.4 . . ?
O1 C19 H19B 117.2 . . ?
C18' C19 H19B 126.8 . . ?
C18 C19 H19B 110.0 . . ?
H19A C19 H19B 106.9 . . ?
O1 C19 H19C 110.6 . . ?
C18' C19 H19C 107.3 . . ?
C18 C19 H19C 136.7 . . ?
H19A C19 H19C 30.1 . . ?
H19B C19 H19C 81.9 . . ?
O1 C19 H19D 109.2 . . ?
C18' C19 H19D 110.4 . . ?
C18 C19 H19D 84.6 . . ?
H19A C19 H19D 132.4 . . ?
H19B C19 H19D 29.7 . . ?
H19C C19 H19D 111.2 . . ?

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
N2 Ce1 N1 C2 -38(3) 2_756 . . . ?
N2 Ce1 N1 C2 143(3) . . . . ?
N3 Ce1 N1 C2 156(2) . . . . ?
N3 Ce1 N1 C2 117(3) 2_756 . . . ?
N1 Ce1 N1 C2 -44(2) 2_756 . . . ?
O1 Ce1 N1 C2 35(3) 2_756 . . . ?
O1 Ce1 N1 C2 -121(3) . . . . ?
N2 Ce1 N1 N2 178.82(5) 2_756 . . . ?
N3 Ce1 N1 N2 13.1(3) . . . . ?
N3 Ce1 N1 N2 -25.9(2) 2_756 . . . ?
N1 Ce1 N1 N2 173.5(2) 2_756 . . . ?
O1 Ce1 N1 N2 -108.2(2) 2_756 . . . ?
O1 Ce1 N1 N2 96.4(2) . . . . ?
C2 N1 N2 C1 1.4(5) . . . . ?
Ce1 N1 N2 C1 177.3(3) . . . . ?
C2 N1 N2 Ce1 -175.9(3) . . . . ?
N2 Ce1 N2 C1 -169.2(18) 2_756 . . . ?
N3 Ce1 N2 C1 26.8(18) . . . . ?
N3 Ce1 N2 C1 -5.3(18) 2_756 . . . ?
N1 Ce1 N2 C1 -173.6(17) 2_756 . . . ?
N1 Ce1 N2 C1 -164.0(19) . . . . ?
O1 Ce1 N2 C1 -94.4(18) 2_756 . . . ?
O1 Ce1 N2 C1 115.6(18) . . . . ?
N2 Ce1 N2 N1 -5.3(2) 2_756 . . . ?
N3 Ce1 N2 N1 -169.2(2) . . . . ?
N3 Ce1 N2 N1 158.7(2) 2_756 . . . ?
N1 Ce1 N2 N1 -9.6(4) 2_756 . . . ?
O1 Ce1 N2 N1 69.5(2) 2_756 . . . ?
O1 Ce1 N2 N1 -80.4(2) . . . . ?
N2 Ce1 N3 C11 -91(3) 2_756 . . . ?
N2 Ce1 N3 C11 87(3) . . . . ?
N3 Ce1 N3 C11 -180(100) 2_756 . . . ?
N1 Ce1 N3 C11 -77(3) 2_756 . . . ?
N1 Ce1 N3 C11 80(3) . . . . ?
O1 Ce1 N3 C11 -179(100) 2_756 . . . ?
O1 Ce1 N3 C11 0(3) . . . . ?
N2 Ce1 N3 N3 89.1(3) 2_756 . . 2_756 ?
N2 Ce1 N3 N3 -93.2(3) . . . 2_756 ?
N1 Ce1 N3 N3 102.5(3) 2_756 . . 2_756 ?
N1 Ce1 N3 N3 -100.1(3) . . . 2_756 ?
O1 Ce1 N3 N3 0.4(3) 2_756 . . 2_756 ?
O1 Ce1 N3 N3 -179.7(3) . . . 2_756 ?
N2 Ce1 O1 C16 -169.4(4) 2_756 . . . ?
N2 Ce1 O1 C16 2.5(4) . . . . ?
N3 Ce1 O1 C16 96.0(4) . . . . ?
N3 Ce1 O1 C16 95.8(4) 2_756 . . . ?
N1 Ce1 O1 C16 -139.4(4) 2_756 . . . ?
N1 Ce1 O1 C16 -29.1(4) . . . . ?
O1 Ce1 O1 C16 -84.1(4) 2_756 . . . ?
N2 Ce1 O1 C19 9.6(4) 2_756 . . . ?
N2 Ce1 O1 C19 -178.5(4) . . . . ?
N3 Ce1 O1 C19 -85.0(4) . . . . ?
N3 Ce1 O1 C19 -85.2(4) 2_756 . . . ?
N1 Ce1 O1 C19 39.6(4) 2_756 . . . ?
N1 Ce1 O1 C19 149.9(4) . . . . ?
O1 Ce1 O1 C19 94.9(4) 2_756 . . . ?
N1 N2 C1 C3 176.6(4) . . . . ?
Ce1 N2 C1 C3 -20(2) . . . . ?
N1 N2 C1 P1 -1.3(5) . . . . ?
Ce1 N2 C1 P1 161.8(16) . . . . ?
C2 P1 C1 N2 0.7(3) . . . . ?
C2 P1 C1 C3 -176.9(4) . . . . ?
N2 N1 C2 C7 -177.5(4) . . . . ?
Ce1 N1 C2 C7 41(3) . . . . ?
N2 N1 C2 P1 -0.8(4) . . . . ?
Ce1 N1 C2 P1 -142(2) . . . . ?
C1 P1 C2 N1 0.1(3) . . . . ?
C1 P1 C2 C7 176.4(4) . . . . ?
N2 C1 C3 C5 52.0(7) . . . . ?
P1 C1 C3 C5 -130.4(5) . . . . ?
N2 C1 C3 C6 173.9(5) . . . . ?
P1 C1 C3 C6 -8.5(7) . . . . ?
N2 C1 C3 C4 -66.4(7) . . . . ?
P1 C1 C3 C4 111.1(6) . . . . ?
N1 C2 C7 C10 -49.6(6) . . . . ?
P1 C2 C7 C10 134.2(4) . . . . ?
N1 C2 C7 C8 -169.0(4) . . . . ?
P1 C2 C7 C8 14.8(6) . . . . ?
N1 C2 C7 C9 71.2(5) . . . . ?
P1 C2 C7 C9 -104.9(4) . . . . ?
N3 N3 C11 C12 179.8(5) 2_756 . . . ?
Ce1 N3 C11 C12 0(3) . . . . ?
N3 N3 C11 P2 0.0(6) 2_756 . . . ?
Ce1 N3 C11 P2 180(100) . . . . ?
C11 P2 C11 N3 0.0(2) 2_756 . . . ?
C11 P2 C11 C12 -179.8(6) 2_756 . . . ?
N3 C11 C12 C13 -24.2(9) . . . . ?
P2 C11 C12 C13 155.6(7) . . . . ?
N3 C11 C12 C15' 152.3(11) . . . . ?
P2 C11 C12 C15' -27.9(12) . . . . ?
N3 C11 C12 C15 -161.3(9) . . . . ?
P2 C11 C12 C15 18.5(11) . . . . ?
N3 C11 C12 C14' 54.5(10) . . . . ?
P2 C11 C12 C14' -125.7(9) . . . . ?
N3 C11 C12 C14 93.3(9) . . . . ?
P2 C11 C12 C14 -86.9(9) . . . . ?
N3 C11 C12 C13' -107.6(8) . . . . ?
P2 C11 C12 C13' 72.2(8) . . . . ?
C19 O1 C16 C17 17.9(7) . . . . ?
Ce1 O1 C16 C17 -162.9(4) . . . . ?
O1 C16 C17 C18 -37.8(9) . . . . ?
O1 C16 C17 C18' -5.4(10) . . . . ?
C16 C17 C18 C19 42.4(10) . . . . ?
C18' C17 C18 C19 -65.8(12) . . . . ?
C18 C17 C18' C19 70.9(12) . . . . ?
C16 C17 C18' C19 -8.5(11) . . . . ?
C16 O1 C19 C18' -23.9(9) . . . . ?
Ce1 O1 C19 C18' 156.9(7) . . . . ?
C16 O1 C19 C18 8.3(8) . . . . ?
Ce1 O1 C19 C18 -170.9(6) . . . . ?
C17 C18' C19 O1 19.3(11) . . . . ?
C17 C18' C19 C18 -61.5(11) . . . . ?
C17 C18 C19 O1 -32.7(10) . . . . ?
C17 C18 C19 C18' 74.7(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.075
####################################################################### 
# 
# 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_130519-2
_database_code_depnum_ccdc_archive 'CCDC 1420408'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H70 N6 O2 P3 Pr'
_chemical_formula_weight         876.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.7219(9)
_cell_length_b                   12.8523(5)
_cell_length_c                   20.2486(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.503(5)
_cell_angle_gamma                90.00
_cell_volume                     4756.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4199
_cell_measurement_theta_min      2.9910
_cell_measurement_theta_max      28.0510

_exptl_crystal_description       block
_exptl_crystal_colour            light-green
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6938
_exptl_absorpt_correction_T_max  0.9337
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         4199
_diffrn_standards_interval_count -0.3
_diffrn_standards_interval_time  10
_diffrn_standards_decay_%        none
_diffrn_reflns_number            10431
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         25.67
_reflns_number_total             4512
_reflns_number_gt                3961
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0517P)²+4.3919P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4512
_refine_ls_number_parameters     330
_refine_ls_number_restraints     193
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.053
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C4 C 0.8658(2) 0.2260(4) 0.9042(2) 0.0604(12) Uani 1 1 d D . .
C5 C 0.8932(2) 0.3333(3) 0.88868(18) 0.0452(9) Uani 1 1 d . A .
C6 C 0.9262(2) 0.5098(3) 0.86985(18) 0.0424(9) Uani 1 1 d . A .
C7 C 0.9395(3) 0.6259(3) 0.8628(2) 0.0545(11) Uani 1 1 d . . .
C8 C 0.8870(4) 0.6659(4) 0.7990(3) 0.0823(17) Uani 1 1 d . . .
H8A H 0.8964 0.7382 0.7927 0.123 Uiso 1 1 calc R . .
H8B H 0.8374 0.6574 0.8039 0.123 Uiso 1 1 calc R . .
H8C H 0.8942 0.6270 0.7605 0.123 Uiso 1 1 calc R . .
C9 C 0.9239(4) 0.6849(4) 0.9244(3) 0.092(2) Uani 1 1 d . . .
H9A H 0.9543 0.6576 0.9651 0.139 Uiso 1 1 calc R . .
H9B H 0.8734 0.6764 0.9261 0.139 Uiso 1 1 calc R . .
H9C H 0.9343 0.7575 0.9204 0.139 Uiso 1 1 calc R . .
C10 C 1.0181(3) 0.6459(4) 0.8587(3) 0.0836(17) Uani 1 1 d . . .
H10A H 1.0304 0.6030 0.8240 0.125 Uiso 1 1 calc R . .
H10B H 1.0498 0.6295 0.9014 0.125 Uiso 1 1 calc R . .
H10C H 1.0238 0.7178 0.8482 0.125 Uiso 1 1 calc R . .
C11 C 0.9429(2) 0.0472(3) 0.7091(2) 0.0560(11) Uani 1 1 d . . .
C12 C 0.8744(8) 0.0337(8) 0.6523(7) 0.0884(18) Uani 0.571(6) 1 d PDU A 1
C13 C 0.8499(6) -0.0792(7) 0.6467(6) 0.096(2) Uani 0.571(6) 1 d PDU A 1
H13A H 0.8354 -0.0996 0.6874 0.144 Uiso 0.571(6) 1 calc PR A 1
H13B H 0.8896 -0.1224 0.6401 0.144 Uiso 0.571(6) 1 calc PR A 1
H13C H 0.8092 -0.0870 0.6089 0.144 Uiso 0.571(6) 1 calc PR A 1
C14 C 0.8125(6) 0.1057(9) 0.6628(6) 0.091(2) Uani 0.571(6) 1 d PDU A 1
H14A H 0.7733 0.1037 0.6234 0.137 Uiso 0.571(6) 1 calc PR A 1
H14B H 0.8306 0.1756 0.6700 0.137 Uiso 0.571(6) 1 calc PR A 1
H14C H 0.7948 0.0829 0.7015 0.137 Uiso 0.571(6) 1 calc PR A 1
C15 C 0.8891(6) 0.0593(9) 0.5814(5) 0.103(2) Uani 0.571(6) 1 d PDU A 1
H15A H 0.8464 0.0429 0.5472 0.154 Uiso 0.571(6) 1 calc PR A 1
H15B H 0.9297 0.0187 0.5741 0.154 Uiso 0.571(6) 1 calc PR A 1
H15C H 0.9002 0.1319 0.5792 0.154 Uiso 0.571(6) 1 calc PR A 1
C16 C 1.1274(8) 0.396(2) 0.9040(5) 0.089(4) Uani 0.55(2) 1 d PDU A 3
H16A H 1.1224 0.3310 0.9270 0.107 Uiso 0.55(2) 1 calc PR A 3
H16B H 1.0926 0.4457 0.9145 0.107 Uiso 0.55(2) 1 calc PR A 3
C17 C 1.2045(6) 0.4371(16) 0.9247(7) 0.096(3) Uani 0.55(2) 1 d PDU A 3
H17A H 1.2285 0.4118 0.9691 0.115 Uiso 0.55(2) 1 calc PR A 3
H17B H 1.2052 0.5125 0.9247 0.115 Uiso 0.55(2) 1 calc PR A 3
C18 C 1.2400(8) 0.3929(15) 0.8696(7) 0.095(3) Uani 0.55(2) 1 d PDU A 3
H18A H 1.2827 0.4332 0.8656 0.113 Uiso 0.55(2) 1 calc PR A 3
H18B H 1.2544 0.3209 0.8789 0.113 Uiso 0.55(2) 1 calc PR A 3
C19 C 1.1810(6) 0.4016(19) 0.8068(8) 0.089(4) Uani 0.55(2) 1 d PDU A 3
H19A H 1.1794 0.4709 0.7876 0.107 Uiso 0.55(2) 1 calc PR A 3
H19B H 1.1877 0.3511 0.7731 0.107 Uiso 0.55(2) 1 calc PR A 3
C12' C 0.8693(11) 0.0258(10) 0.6650(8) 0.0888(19) Uani 0.429(6) 1 d PDU A 2
C13' C 0.8331(9) 0.1268(11) 0.6351(9) 0.092(2) Uani 0.429(6) 1 d PDU A 2
H13D H 0.8608 0.1564 0.6051 0.138 Uiso 0.429(6) 1 calc PR A 2
H13E H 0.8315 0.1750 0.6709 0.138 Uiso 0.429(6) 1 calc PR A 2
H13F H 0.7842 0.1124 0.6105 0.138 Uiso 0.429(6) 1 calc PR A 2
C14' C 0.8809(8) -0.0451(12) 0.6079(7) 0.097(2) Uani 0.429(6) 1 d PDU A 2
H14D H 0.9156 -0.0138 0.5854 0.145 Uiso 0.429(6) 1 calc PR A 2
H14E H 0.8352 -0.0548 0.5762 0.145 Uiso 0.429(6) 1 calc PR A 2
H14F H 0.8991 -0.1112 0.6262 0.145 Uiso 0.429(6) 1 calc PR A 2
C15' C 0.8177(7) -0.0263(11) 0.7056(7) 0.097(2) Uani 0.429(6) 1 d PDU A 2
H15D H 0.7704 -0.0366 0.6765 0.145 Uiso 0.429(6) 1 calc PR A 2
H15E H 0.8130 0.0177 0.7427 0.145 Uiso 0.429(6) 1 calc PR A 2
H15F H 0.8376 -0.0923 0.7226 0.145 Uiso 0.429(6) 1 calc PR A 2
C16' C 1.1170(7) 0.380(2) 0.9035(4) 0.063(4) Uani 0.45(2) 1 d PDU A 4
H16C H 1.0906 0.3205 0.9155 0.076 Uiso 0.45(2) 1 calc PR A 4
H16D H 1.0946 0.4430 0.9160 0.076 Uiso 0.45(2) 1 calc PR A 4
C17' C 1.1971(6) 0.3749(16) 0.9394(6) 0.070(3) Uani 0.45(2) 1 d PDU A 4
H17C H 1.2064 0.4220 0.9777 0.084 Uiso 0.45(2) 1 calc PR A 4
H17D H 1.2095 0.3049 0.9559 0.084 Uiso 0.45(2) 1 calc PR A 4
C18' C 1.2426(8) 0.4054(16) 0.8897(7) 0.072(3) Uani 0.45(2) 1 d PDU A 4
H18C H 1.2795 0.3532 0.8876 0.086 Uiso 0.45(2) 1 calc PR A 4
H18D H 1.2663 0.4719 0.9015 0.086 Uiso 0.45(2) 1 calc PR A 4
C19' C 1.1872(6) 0.4119(18) 0.8234(7) 0.062(4) Uani 0.45(2) 1 d PDU A 4
H19C H 1.1847 0.4829 0.8068 0.074 Uiso 0.45(2) 1 calc PR A 4
H19D H 1.2026 0.3677 0.7902 0.074 Uiso 0.45(2) 1 calc PR A 4
Pr1 Pr 1.0000 0.32902(2) 0.7500 0.03430(11) Uani 1 2 d S . .
N1 N 0.94794(18) 0.4435(2) 0.82804(15) 0.0409(7) Uani 1 1 d . A .
N2 N 0.92957(19) 0.3426(2) 0.83922(16) 0.0427(8) Uani 1 1 d . A .
N3 N 0.96760(17) 0.1436(2) 0.72650(17) 0.0442(8) Uani 1 1 d . . .
O1 O 1.11563(16) 0.3798(2) 0.83158(13) 0.0539(7) Uani 1 1 d D A .
P1 P 0.88049(7) 0.45082(10) 0.92686(6) 0.0563(3) Uani 1 1 d . . .
P2 P 1.0000 -0.05030(13) 0.7500 0.0831(7) Uani 1 2 d S . .
C1 C 0.8214(8) 0.2347(8) 0.9589(6) 0.071(3) Uani 0.58(2) 1 d PDU B 5
H1A H 0.8064 0.1666 0.9698 0.107 Uiso 0.58(2) 1 calc PR B 5
H1B H 0.7790 0.2770 0.9426 0.107 Uiso 0.58(2) 1 calc PR B 5
H1C H 0.8509 0.2661 0.9986 0.107 Uiso 0.58(2) 1 calc PR B 5
C2 C 0.9191(7) 0.1389(8) 0.9005(9) 0.092(4) Uani 0.58(2) 1 d PDU B 5
H2A H 0.9669 0.1581 0.9253 0.138 Uiso 0.58(2) 1 calc PR B 5
H2B H 0.9206 0.1263 0.8541 0.138 Uiso 0.58(2) 1 calc PR B 5
H2C H 0.9035 0.0768 0.9197 0.138 Uiso 0.58(2) 1 calc PR B 5
C3 C 0.7970(6) 0.2047(9) 0.8476(5) 0.073(3) Uani 0.58(2) 1 d PDU B 5
H3A H 0.8102 0.2059 0.8044 0.109 Uiso 0.58(2) 1 calc PR B 5
H3B H 0.7609 0.2574 0.8488 0.109 Uiso 0.58(2) 1 calc PR B 5
H3C H 0.7773 0.1377 0.8547 0.109 Uiso 0.58(2) 1 calc PR B 5
C1' C 0.8546(12) 0.2219(12) 0.9770(5) 0.076(4) Uani 0.42(2) 1 d PDU B 6
H1'1 H 0.8329 0.1565 0.9845 0.114 Uiso 0.42(2) 1 calc PR B 6
H1'2 H 0.8229 0.2776 0.9840 0.114 Uiso 0.42(2) 1 calc PR B 6
H1'3 H 0.9010 0.2290 1.0081 0.114 Uiso 0.42(2) 1 calc PR B 6
C3' C 0.8281(13) 0.1727(14) 0.8380(6) 0.101(6) Uani 0.42(2) 1 d PDU B 6
H3'1 H 0.8606 0.1721 0.8072 0.151 Uiso 0.42(2) 1 calc PR B 6
H3'2 H 0.7844 0.2102 0.8180 0.151 Uiso 0.42(2) 1 calc PR B 6
H3'3 H 0.8157 0.1025 0.8473 0.151 Uiso 0.42(2) 1 calc PR B 6
C2' C 0.9342(6) 0.1584(11) 0.9304(9) 0.072(4) Uani 0.42(2) 1 d PDU B 6
H2'1 H 0.9651 0.1921 0.9684 0.108 Uiso 0.42(2) 1 calc PR B 6
H2'2 H 0.9605 0.1494 0.8951 0.108 Uiso 0.42(2) 1 calc PR B 6
H2'3 H 0.9194 0.0917 0.9441 0.108 Uiso 0.42(2) 1 calc PR B 6


_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
C4 C2 1.512(7) . ?
C4 C5 1.526(6) . ?
C4 C1 1.526(7) . ?
C4 C3' 1.535(8) . ?
C4 C1' 1.535(7) . ?
C4 C2' 1.543(7) . ?
C4 C3 1.552(7) . ?
C5 N2 1.333(5) . ?
C5 P1 1.737(4) . ?
C6 N1 1.325(5) . ?
C6 C7 1.525(6) . ?
C6 P1 1.751(4) . ?
C7 C10 1.514(7) . ?
C7 C8 1.533(7) . ?
C7 C9 1.540(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N3 1.342(5) . ?
C11 C12' 1.50(2) . ?
C11 C12 1.537(16) . ?
C11 P2 1.736(4) . ?
C12 C13 1.519(9) . ?
C12 C14 1.532(9) . ?
C12 C15 1.554(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O1 1.449(8) . ?
C16 C17 1.508(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.527(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.498(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O1 1.446(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C12' C14' 1.523(10) . ?
C12' C13' 1.527(10) . ?
C12' C15' 1.549(10) . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
C16' O1 1.452(9) . ?
C16' C17' 1.519(9) . ?
C16' H16C 0.9700 . ?
C16' H16D 0.9700 . ?
C17' C18' 1.505(9) . ?
C17' H17C 0.9700 . ?
C17' H17D 0.9700 . ?
C18' C19' 1.510(8) . ?
C18' H18C 0.9700 . ?
C18' H18D 0.9700 . ?
C19' O1 1.445(8) . ?
C19' H19C 0.9700 . ?
C19' H19D 0.9700 . ?
Pr1 N2 2.463(3) . ?
Pr1 N2 2.463(3) 2_756 ?
Pr1 N3 2.479(3) . ?
Pr1 N3 2.479(3) 2_756 ?
Pr1 N1 2.506(3) . ?
Pr1 N1 2.506(3) 2_756 ?
Pr1 O1 2.508(3) . ?
Pr1 O1 2.508(3) 2_756 ?
N1 N2 1.373(4) . ?
N3 N3 1.370(6) 2_756 ?
P2 C11 1.736(4) 2_756 ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1' H1'1 0.9600 . ?
C1' H1'2 0.9600 . ?
C1' H1'3 0.9600 . ?
C3' H3'1 0.9600 . ?
C3' H3'2 0.9600 . ?
C3' H3'3 0.9600 . ?
C2' H2'1 0.9600 . ?
C2' H2'2 0.9600 . ?
C2' H2'3 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C4 C5 113.9(6) . . ?
C2 C4 C1 124.0(9) . . ?
C5 C4 C1 110.0(5) . . ?
C2 C4 C3' 79.0(9) . . ?
C5 C4 C3' 109.6(7) . . ?
C1 C4 C3' 116.5(12) . . ?
C2 C4 C1' 104.5(12) . . ?
C5 C4 C1' 110.5(6) . . ?
C1 C4 C1' 25.3(6) . . ?
C3' C4 C1' 133.7(12) . . ?
C2 C4 C2' 25.0(6) . . ?
C5 C4 C2' 106.8(6) . . ?
C1 C4 C2' 109.4(10) . . ?
C3' C4 C2' 103.9(10) . . ?
C1' C4 C2' 85.7(12) . . ?
C2 C4 C3 106.5(7) . . ?
C5 C4 C3 105.6(5) . . ?
C1 C4 C3 93.0(9) . . ?
C3' C4 C3 28.9(8) . . ?
C1' C4 C3 116.0(11) . . ?
C2' C4 C3 130.5(8) . . ?
N2 C5 C4 119.0(3) . . ?
N2 C5 P1 113.4(3) . . ?
C4 C5 P1 127.6(3) . . ?
N1 C6 C7 119.3(3) . . ?
N1 C6 P1 113.9(3) . . ?
C7 C6 P1 126.7(3) . . ?
C10 C7 C6 110.6(4) . . ?
C10 C7 C8 110.5(4) . . ?
C6 C7 C8 108.6(4) . . ?
C10 C7 C9 108.5(5) . . ?
C6 C7 C9 110.1(4) . . ?
C8 C7 C9 108.6(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12' 123.1(6) . . ?
N3 C11 C12 119.0(5) . . ?
C12' C11 C12 11.6(8) . . ?
N3 C11 P2 113.6(3) . . ?
C12' C11 P2 122.9(6) . . ?
C12 C11 P2 127.1(5) . . ?
C13 C12 C14 111.3(10) . . ?
C13 C12 C11 110.7(9) . . ?
C14 C12 C11 111.2(9) . . ?
C13 C12 C15 104.1(10) . . ?
C14 C12 C15 106.9(11) . . ?
C11 C12 C15 112.4(9) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 C17 105.0(8) . . ?
O1 C16 H16A 110.7 . . ?
C17 C16 H16A 110.7 . . ?
O1 C16 H16B 110.7 . . ?
C17 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
C16 C17 C18 102.0(11) . . ?
C16 C17 H17A 111.4 . . ?
C18 C17 H17A 111.4 . . ?
C16 C17 H17B 111.4 . . ?
C18 C17 H17B 111.4 . . ?
H17A C17 H17B 109.2 . . ?
C19 C18 C17 103.5(11) . . ?
C19 C18 H18A 111.1 . . ?
C17 C18 H18A 111.1 . . ?
C19 C18 H18B 111.1 . . ?
C17 C18 H18B 111.1 . . ?
H18A C18 H18B 109.0 . . ?
O1 C19 C18 102.5(10) . . ?
O1 C19 H19A 111.3 . . ?
C18 C19 H19A 111.3 . . ?
O1 C19 H19B 111.3 . . ?
C18 C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?
C11 C12' C14' 107.4(12) . . ?
C11 C12' C13' 110.6(12) . . ?
C14' C12' C13' 109.4(14) . . ?
C11 C12' C15' 111.3(11) . . ?
C14' C12' C15' 110.6(14) . . ?
C13' C12' C15' 107.6(14) . . ?
C12' C13' H13D 109.5 . . ?
C12' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12' C14' H14D 109.5 . . ?
C12' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C12' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C12' C15' H15D 109.5 . . ?
C12' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C12' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
O1 C16' C17' 106.3(9) . . ?
O1 C16' H16C 110.5 . . ?
C17' C16' H16C 110.5 . . ?
O1 C16' H16D 110.5 . . ?
C17' C16' H16D 110.5 . . ?
H16C C16' H16D 108.7 . . ?
C18' C17' C16' 108.2(10) . . ?
C18' C17' H17C 110.1 . . ?
C16' C17' H17C 110.1 . . ?
C18' C17' H17D 110.1 . . ?
C16' C17' H17D 110.1 . . ?
H17C C17' H17D 108.4 . . ?
C17' C18' C19' 103.3(10) . . ?
C17' C18' H18C 111.1 . . ?
C19' C18' H18C 111.1 . . ?
C17' C18' H18D 111.1 . . ?
C19' C18' H18D 111.1 . . ?
H18C C18' H18D 109.1 . . ?
O1 C19' C18' 111.0(9) . . ?
O1 C19' H19C 109.4 . . ?
C18' C19' H19C 109.4 . . ?
O1 C19' H19D 109.4 . . ?
C18' C19' H19D 109.4 . . ?
H19C C19' H19D 108.0 . . ?
N2 Pr1 N2 171.87(14) . 2_756 ?
N2 Pr1 N3 93.51(11) . . ?
N2 Pr1 N3 94.30(11) 2_756 . ?
N2 Pr1 N3 94.30(11) . 2_756 ?
N2 Pr1 N3 93.51(11) 2_756 2_756 ?
N3 Pr1 N3 32.09(14) . 2_756 ?
N2 Pr1 N1 32.07(9) . . ?
N2 Pr1 N1 139.83(10) 2_756 . ?
N3 Pr1 N1 124.96(11) . . ?
N3 Pr1 N1 123.77(11) 2_756 . ?
N2 Pr1 N1 139.83(10) . 2_756 ?
N2 Pr1 N1 32.07(9) 2_756 2_756 ?
N3 Pr1 N1 123.77(11) . 2_756 ?
N3 Pr1 N1 124.96(11) 2_756 2_756 ?
N1 Pr1 N1 108.07(14) . 2_756 ?
N2 Pr1 O1 91.22(10) . . ?
N2 Pr1 O1 86.66(10) 2_756 . ?
N3 Pr1 O1 121.11(10) . . ?
N3 Pr1 O1 89.03(10) 2_756 . ?
N1 Pr1 O1 80.22(10) . . ?
N1 Pr1 O1 82.22(10) 2_756 . ?
N2 Pr1 O1 86.66(10) . 2_756 ?
N2 Pr1 O1 91.22(10) 2_756 2_756 ?
N3 Pr1 O1 89.03(10) . 2_756 ?
N3 Pr1 O1 121.11(10) 2_756 2_756 ?
N1 Pr1 O1 82.22(10) . 2_756 ?
N1 Pr1 O1 80.22(10) 2_756 2_756 ?
O1 Pr1 O1 149.86(14) . 2_756 ?
C6 N1 N2 112.3(3) . . ?
C6 N1 Pr1 174.4(3) . . ?
N2 N1 Pr1 72.22(19) . . ?
C5 N2 N1 113.3(3) . . ?
C5 N2 Pr1 170.6(3) . . ?
N1 N2 Pr1 75.70(19) . . ?
C11 N3 N3 112.6(2) . 2_756 ?
C11 N3 Pr1 173.4(3) . . ?
N3 N3 Pr1 73.96(7) 2_756 . ?
C19' O1 C19 14.2(10) . . ?
C19' O1 C16 97.6(8) . . ?
C19 O1 C16 111.6(7) . . ?
C19' O1 C16' 107.4(8) . . ?
C19 O1 C16' 121.0(9) . . ?
C16 O1 C16' 11.1(14) . . ?
C19' O1 Pr1 133.5(6) . . ?
C19 O1 Pr1 119.8(6) . . ?
C16 O1 Pr1 128.6(6) . . ?
C16' O1 Pr1 119.1(6) . . ?
C5 P1 C6 87.10(18) . . ?
C11 P2 C11 87.6(3) 2_756 . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C1' H1'1 109.5 . . ?
C4 C1' H1'2 109.5 . . ?
H1'1 C1' H1'2 109.5 . . ?
C4 C1' H1'3 109.5 . . ?
H1'1 C1' H1'3 109.5 . . ?
H1'2 C1' H1'3 109.5 . . ?
C4 C3' H3'1 109.5 . . ?
C4 C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C4 C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C4 C2' H2'1 109.5 . . ?
C4 C2' H2'2 109.5 . . ?
H2'1 C2' H2'2 109.5 . . ?
C4 C2' H2'3 109.5 . . ?
H2'1 C2' H2'3 109.5 . . ?
H2'2 C2' H2'3 109.5 . . ?

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
C2 C4 C5 N2 39.6(9) . . . . ?
C1 C4 C5 N2 -176.1(7) . . . . ?
C3' C4 C5 N2 -46.8(12) . . . . ?
C1' C4 C5 N2 156.9(10) . . . . ?
C2' C4 C5 N2 65.2(8) . . . . ?
C3 C4 C5 N2 -76.9(7) . . . . ?
C2 C4 C5 P1 -142.5(8) . . . . ?
C1 C4 C5 P1 1.8(8) . . . . ?
C3' C4 C5 P1 131.1(11) . . . . ?
C1' C4 C5 P1 -25.2(10) . . . . ?
C2' C4 C5 P1 -116.9(8) . . . . ?
C3 C4 C5 P1 101.0(7) . . . . ?
N1 C6 C7 C10 -49.0(6) . . . . ?
P1 C6 C7 C10 133.8(4) . . . . ?
N1 C6 C7 C8 72.4(5) . . . . ?
P1 C6 C7 C8 -104.9(4) . . . . ?
N1 C6 C7 C9 -168.9(4) . . . . ?
P1 C6 C7 C9 13.9(6) . . . . ?
N3 C11 C12 C13 -172.6(8) . . . . ?
C12' C11 C12 C13 -59(4) . . . . ?
P2 C11 C12 C13 14.3(12) . . . . ?
N3 C11 C12 C14 -48.4(10) . . . . ?
C12' C11 C12 C14 66(4) . . . . ?
P2 C11 C12 C14 138.5(7) . . . . ?
N3 C11 C12 C15 71.5(9) . . . . ?
C12' C11 C12 C15 -175(4) . . . . ?
P2 C11 C12 C15 -101.7(8) . . . . ?
O1 C16 C17 C18 -26(2) . . . . ?
C16 C17 C18 C19 38.5(19) . . . . ?
C17 C18 C19 O1 -36.2(17) . . . . ?
N3 C11 C12' C14' 127.8(10) . . . . ?
C12 C11 C12' C14' 55(3) . . . . ?
P2 C11 C12' C14' -59.5(12) . . . . ?
N3 C11 C12' C13' 8.6(15) . . . . ?
C12 C11 C12' C13' -64(4) . . . . ?
P2 C11 C12' C13' -178.8(9) . . . . ?
N3 C11 C12' C15' -111.0(10) . . . . ?
C12 C11 C12' C15' 176(4) . . . . ?
P2 C11 C12' C15' 61.6(11) . . . . ?
O1 C16' C17' C18' 18(2) . . . . ?
C16' C17' C18' C19' -8(2) . . . . ?
C17' C18' C19' O1 -4.4(19) . . . . ?
C7 C6 N1 N2 -177.7(4) . . . . ?
P1 C6 N1 N2 -0.1(4) . . . . ?
C7 C6 N1 Pr1 39(3) . . . . ?
P1 C6 N1 Pr1 -143(3) . . . . ?
N2 Pr1 N1 C6 144(3) . . . . ?
N2 Pr1 N1 C6 -37(3) 2_756 . . . ?
N3 Pr1 N1 C6 157(3) . . . . ?
N3 Pr1 N1 C6 118(3) 2_756 . . . ?
N1 Pr1 N1 C6 -43(3) 2_756 . . . ?
O1 Pr1 N1 C6 36(3) . . . . ?
O1 Pr1 N1 C6 -120(3) 2_756 . . . ?
N2 Pr1 N1 N2 178.79(5) 2_756 . . . ?
N3 Pr1 N1 N2 12.9(2) . . . . ?
N3 Pr1 N1 N2 -26.2(2) 2_756 . . . ?
N1 Pr1 N1 N2 173.2(2) 2_756 . . . ?
O1 Pr1 N1 N2 -108.4(2) . . . . ?
O1 Pr1 N1 N2 96.2(2) 2_756 . . . ?
C4 C5 N2 N1 176.9(3) . . . . ?
P1 C5 N2 N1 -1.3(4) . . . . ?
C4 C5 N2 Pr1 -19(2) . . . . ?
P1 C5 N2 Pr1 162.8(15) . . . . ?
C6 N1 N2 C5 0.9(5) . . . . ?
Pr1 N1 N2 C5 177.4(3) . . . . ?
C6 N1 N2 Pr1 -176.5(3) . . . . ?
N2 Pr1 N2 C5 -170.5(17) 2_756 . . . ?
N3 Pr1 N2 C5 25.6(17) . . . . ?
N3 Pr1 N2 C5 -6.6(17) 2_756 . . . ?
N1 Pr1 N2 C5 -165.0(18) . . . . ?
N1 Pr1 N2 C5 -175.1(17) 2_756 . . . ?
O1 Pr1 N2 C5 -95.7(17) . . . . ?
O1 Pr1 N2 C5 114.4(17) 2_756 . . . ?
N2 Pr1 N2 N1 -5.53(19) 2_756 . . . ?
N3 Pr1 N2 N1 -169.5(2) . . . . ?
N3 Pr1 N2 N1 158.4(2) 2_756 . . . ?
N1 Pr1 N2 N1 -10.1(3) 2_756 . . . ?
O1 Pr1 N2 N1 69.3(2) . . . . ?
O1 Pr1 N2 N1 -80.6(2) 2_756 . . . ?
C12' C11 N3 N3 172.6(7) . . . 2_756 ?
C12 C11 N3 N3 -174.7(6) . . . 2_756 ?
P2 C11 N3 N3 -0.6(6) . . . 2_756 ?
C12' C11 N3 Pr1 -4(3) . . . . ?
C12 C11 N3 Pr1 9(3) . . . . ?
P2 C11 N3 Pr1 -177(3) . . . . ?
N2 Pr1 N3 C11 84(3) . . . . ?
N2 Pr1 N3 C11 -93(3) 2_756 . . . ?
N3 Pr1 N3 C11 177(3) 2_756 . . . ?
N1 Pr1 N3 C11 78(3) . . . . ?
N1 Pr1 N3 C11 -80(3) 2_756 . . . ?
O1 Pr1 N3 C11 178(100) . . . . ?
O1 Pr1 N3 C11 -2(3) 2_756 . . . ?
N2 Pr1 N3 N3 -92.5(3) . . . 2_756 ?
N2 Pr1 N3 N3 89.8(3) 2_756 . . 2_756 ?
N1 Pr1 N3 N3 -99.3(3) . . . 2_756 ?
N1 Pr1 N3 N3 103.4(3) 2_756 . . 2_756 ?
O1 Pr1 N3 N3 1.1(3) . . . 2_756 ?
O1 Pr1 N3 N3 -179.1(3) 2_756 . . 2_756 ?
C18' C19' O1 C19 -149(8) . . . . ?
C18' C19' O1 C16 21.2(18) . . . . ?
C18' C19' O1 C16' 15.7(18) . . . . ?
C18' C19' O1 Pr1 -164.6(9) . . . . ?
C18 C19 O1 C19' 31(6) . . . . ?
C18 C19 O1 C16 20.6(18) . . . . ?
C18 C19 O1 C16' 14(2) . . . . ?
C18 C19 O1 Pr1 -161.9(8) . . . . ?
C17 C16 O1 C19' 1(2) . . . . ?
C17 C16 O1 C19 4(2) . . . . ?
C17 C16 O1 C16' 153(10) . . . . ?
C17 C16 O1 Pr1 -173.6(9) . . . . ?
C17' C16' O1 C19' -20(2) . . . . ?
C17' C16' O1 C19 -16(2) . . . . ?
C17' C16' O1 C16 -49(8) . . . . ?
C17' C16' O1 Pr1 160.1(11) . . . . ?
N2 Pr1 O1 C19' -166.6(14) . . . . ?
N2 Pr1 O1 C19' 5.5(14) 2_756 . . . ?
N3 Pr1 O1 C19' 98.5(14) . . . . ?
N3 Pr1 O1 C19' 99.1(14) 2_756 . . . ?
N1 Pr1 O1 C19' -136.4(14) . . . . ?
N1 Pr1 O1 C19' -26.4(14) 2_756 . . . ?
O1 Pr1 O1 C19' -81.2(14) 2_756 . . . ?
N2 Pr1 O1 C19 -171.0(11) . . . . ?
N2 Pr1 O1 C19 1.2(11) 2_756 . . . ?
N3 Pr1 O1 C19 94.2(12) . . . . ?
N3 Pr1 O1 C19 94.7(11) 2_756 . . . ?
N1 Pr1 O1 C19 -140.7(11) . . . . ?
N1 Pr1 O1 C19 -30.8(11) 2_756 . . . ?
O1 Pr1 O1 C19 -85.5(11) 2_756 . . . ?
N2 Pr1 O1 C16 6.0(14) . . . . ?
N2 Pr1 O1 C16 178.2(14) 2_756 . . . ?
N3 Pr1 O1 C16 -88.8(14) . . . . ?
N3 Pr1 O1 C16 -88.3(14) 2_756 . . . ?
N1 Pr1 O1 C16 36.3(14) . . . . ?
N1 Pr1 O1 C16 146.2(14) 2_756 . . . ?
O1 Pr1 O1 C16 91.5(14) 2_756 . . . ?
N2 Pr1 O1 C16' 13.0(11) . . . . ?
N2 Pr1 O1 C16' -174.9(11) 2_756 . . . ?
N3 Pr1 O1 C16' -81.9(11) . . . . ?
N3 Pr1 O1 C16' -81.3(11) 2_756 . . . ?
N1 Pr1 O1 C16' 43.2(11) . . . . ?
N1 Pr1 O1 C16' 153.2(11) 2_756 . . . ?
O1 Pr1 O1 C16' 98.4(11) 2_756 . . . ?
N2 C5 P1 C6 1.0(3) . . . . ?
C4 C5 P1 C6 -177.0(4) . . . . ?
N1 C6 P1 C5 -0.5(3) . . . . ?
C7 C6 P1 C5 176.9(4) . . . . ?
N3 C11 P2 C11 0.2(2) . . . 2_756 ?
C12' C11 P2 C11 -173.0(8) . . . 2_756 ?
C12 C11 P2 C11 173.7(7) . . . 2_756 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.67
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_130309-2c
_database_code_depnum_ccdc_archive 'CCDC 1420409'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H70 N6 Nd O2 P3'
_chemical_formula_weight         880.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.6636(8)
_cell_length_b                   12.8610(6)
_cell_length_c                   20.2165(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.553(4)
_cell_angle_gamma                90.00
_cell_volume                     4736.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4351
_cell_measurement_theta_min      2.9981
_cell_measurement_theta_max      28.9600

_exptl_crystal_description       block
_exptl_crystal_colour            sky-blue
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1844
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60938
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_standards_number         12412
_diffrn_standards_interval_count 0.03
_diffrn_standards_interval_time  10
_diffrn_standards_decay_%        none
_diffrn_reflns_number            10605
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.68
_reflns_number_total             4499
_reflns_number_gt                3926
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0607P)²+6.0782P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4499
_refine_ls_number_parameters     330
_refine_ls_number_restraints     193
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.059
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C4 C 0.8657(3) 0.2257(4) 0.9038(2) 0.0588(13) Uani 1 1 d D . .
C5 C 0.8935(3) 0.3332(4) 0.8883(2) 0.0438(11) Uani 1 1 d . A .
C6 C 0.9265(2) 0.5107(4) 0.8696(2) 0.0433(10) Uani 1 1 d . A .
C7 C 0.9395(3) 0.6259(4) 0.8624(2) 0.0557(12) Uani 1 1 d . . .
C8 C 0.8866(4) 0.6668(4) 0.7990(3) 0.0795(19) Uani 1 1 d . . .
H8A H 0.8958 0.7394 0.7934 0.119 Uiso 1 1 calc R . .
H8B H 0.8370 0.6576 0.8039 0.119 Uiso 1 1 calc R . .
H8C H 0.8939 0.6291 0.7600 0.119 Uiso 1 1 calc R . .
C9 C 0.9252(5) 0.6855(5) 0.9243(4) 0.089(2) Uani 1 1 d . . .
H9A H 0.9558 0.6578 0.9648 0.134 Uiso 1 1 calc R . .
H9B H 0.8745 0.6781 0.9265 0.134 Uiso 1 1 calc R . .
H9C H 0.9362 0.7578 0.9202 0.134 Uiso 1 1 calc R . .
C10 C 1.0189(4) 0.6458(5) 0.8588(4) 0.085(2) Uani 1 1 d . . .
H10A H 1.0314 0.6031 0.8240 0.127 Uiso 1 1 calc R . .
H10B H 1.0505 0.6293 0.9016 0.127 Uiso 1 1 calc R . .
H10C H 1.0249 0.7177 0.8484 0.127 Uiso 1 1 calc R . .
C11 C 0.9432(2) 0.0484(4) 0.7087(3) 0.0563(13) Uani 1 1 d . . .
C12 C 0.8738(8) 0.0356(9) 0.6508(7) 0.089(2) Uani 0.563(7) 1 d PDU A 1
C13 C 0.8499(7) -0.0780(9) 0.6467(7) 0.095(2) Uani 0.563(7) 1 d PDU A 1
H13A H 0.8356 -0.0972 0.6879 0.143 Uiso 0.563(7) 1 calc PR A 1
H13B H 0.8900 -0.1211 0.6406 0.143 Uiso 0.563(7) 1 calc PR A 1
H13C H 0.8091 -0.0872 0.6090 0.143 Uiso 0.563(7) 1 calc PR A 1
C14 C 0.8118(6) 0.1065(11) 0.6621(7) 0.091(2) Uani 0.563(7) 1 d PDU A 1
H14A H 0.7723 0.1048 0.6228 0.137 Uiso 0.563(7) 1 calc PR A 1
H14B H 0.8297 0.1763 0.6698 0.137 Uiso 0.563(7) 1 calc PR A 1
H14C H 0.7944 0.0827 0.7008 0.137 Uiso 0.563(7) 1 calc PR A 1
C15 C 0.8902(6) 0.0608(11) 0.5805(6) 0.098(3) Uani 0.563(7) 1 d PDU A 1
H15A H 0.8478 0.0448 0.5457 0.147 Uiso 0.563(7) 1 calc PR A 1
H15B H 0.9311 0.0199 0.5739 0.147 Uiso 0.563(7) 1 calc PR A 1
H15C H 0.9017 0.1333 0.5785 0.147 Uiso 0.563(7) 1 calc PR A 1
C16 C 1.1278(10) 0.394(2) 0.9040(5) 0.086(4) Uani 0.54(2) 1 d PDU A 3
H16A H 1.1254 0.3282 0.9269 0.103 Uiso 0.54(2) 1 calc PR A 3
H16B H 1.0916 0.4408 0.9154 0.103 Uiso 0.54(2) 1 calc PR A 3
C17 C 1.2038(7) 0.4402(19) 0.9242(8) 0.092(4) Uani 0.54(2) 1 d PDU A 3
H17A H 1.2290 0.4177 0.9690 0.111 Uiso 0.54(2) 1 calc PR A 3
H17B H 1.2025 0.5156 0.9225 0.111 Uiso 0.54(2) 1 calc PR A 3
C18 C 1.2386(9) 0.3944(17) 0.8690(8) 0.092(4) Uani 0.54(2) 1 d PDU A 3
H18A H 1.2817 0.4337 0.8647 0.110 Uiso 0.54(2) 1 calc PR A 3
H18B H 1.2526 0.3225 0.8789 0.110 Uiso 0.54(2) 1 calc PR A 3
C19 C 1.1796(7) 0.402(2) 0.8056(8) 0.089(4) Uani 0.54(2) 1 d PDU A 3
H19A H 1.1772 0.4717 0.7863 0.107 Uiso 0.54(2) 1 calc PR A 3
H19B H 1.1868 0.3521 0.7718 0.107 Uiso 0.54(2) 1 calc PR A 3
C12' C 0.8696(11) 0.0262(12) 0.6652(8) 0.090(2) Uani 0.437(7) 1 d PDU A 2
C13' C 0.8311(9) 0.1262(13) 0.6364(10) 0.091(2) Uani 0.437(7) 1 d PDU A 2
H13D H 0.8578 0.1576 0.6060 0.136 Uiso 0.437(7) 1 calc PR A 2
H13E H 0.8293 0.1734 0.6727 0.136 Uiso 0.437(7) 1 calc PR A 2
H13F H 0.7821 0.1104 0.6122 0.136 Uiso 0.437(7) 1 calc PR A 2
C14' C 0.8813(9) -0.0447(14) 0.6081(8) 0.096(2) Uani 0.437(7) 1 d PDU A 2
H14D H 0.9161 -0.0134 0.5855 0.144 Uiso 0.437(7) 1 calc PR A 2
H14E H 0.8354 -0.0545 0.5763 0.144 Uiso 0.437(7) 1 calc PR A 2
H14F H 0.8996 -0.1107 0.6265 0.144 Uiso 0.437(7) 1 calc PR A 2
C15' C 0.8173(7) -0.0248(13) 0.7051(8) 0.095(3) Uani 0.437(7) 1 d PDU A 2
H15D H 0.7701 -0.0348 0.6756 0.142 Uiso 0.437(7) 1 calc PR A 2
H15E H 0.8124 0.0196 0.7421 0.142 Uiso 0.437(7) 1 calc PR A 2
H15F H 0.8369 -0.0908 0.7225 0.142 Uiso 0.437(7) 1 calc PR A 2
C16' C 1.1167(7) 0.382(2) 0.9031(4) 0.065(4) Uani 0.46(2) 1 d PDU A 4
H16C H 1.0899 0.3229 0.9158 0.078 Uiso 0.46(2) 1 calc PR A 4
H16D H 1.0943 0.4452 0.9147 0.078 Uiso 0.46(2) 1 calc PR A 4
C17' C 1.1966(6) 0.3767(18) 0.9398(6) 0.070(4) Uani 0.46(2) 1 d PDU A 4
H17C H 1.2060 0.4256 0.9772 0.084 Uiso 0.46(2) 1 calc PR A 4
H17D H 1.2087 0.3074 0.9577 0.084 Uiso 0.46(2) 1 calc PR A 4
C18' C 1.2422(8) 0.4038(18) 0.8893(7) 0.070(4) Uani 0.46(2) 1 d PDU A 4
H18C H 1.2785 0.3504 0.8878 0.084 Uiso 0.46(2) 1 calc PR A 4
H18D H 1.2670 0.4698 0.9004 0.084 Uiso 0.46(2) 1 calc PR A 4
C19' C 1.1869(6) 0.410(2) 0.8228(7) 0.061(4) Uani 0.46(2) 1 d PDU A 4
H19C H 1.1847 0.4810 0.8059 0.074 Uiso 0.46(2) 1 calc PR A 4
H19D H 1.2021 0.3655 0.7898 0.074 Uiso 0.46(2) 1 calc PR A 4
Nd1 Nd 1.0000 0.32890(3) 0.7500 0.03637(13) Uani 1 2 d S . .
N1 N 0.94841(19) 0.4434(3) 0.82749(16) 0.0417(8) Uani 1 1 d . A .
N2 N 0.9295(2) 0.3424(3) 0.83856(18) 0.0432(9) Uani 1 1 d . A .
N3 N 0.9674(2) 0.1446(3) 0.72609(19) 0.0465(9) Uani 1 1 d . . .
O1 O 1.11497(17) 0.3789(3) 0.83129(14) 0.0549(9) Uani 1 1 d D A .
P1 P 0.88071(8) 0.45095(12) 0.92658(6) 0.0563(4) Uani 1 1 d . . .
P2 P 1.0000 -0.04958(17) 0.7500 0.0833(8) Uani 1 2 d S . .
C1 C 0.8205(9) 0.2342(10) 0.9580(7) 0.070(4) Uani 0.56(3) 1 d PDU B 5
H1A H 0.8056 0.1660 0.9689 0.105 Uiso 0.56(3) 1 calc PR B 5
H1B H 0.7779 0.2761 0.9414 0.105 Uiso 0.56(3) 1 calc PR B 5
H1C H 0.8497 0.2657 0.9980 0.105 Uiso 0.56(3) 1 calc PR B 5
C2 C 0.9188(9) 0.1381(11) 0.9004(11) 0.098(5) Uani 0.56(3) 1 d PDU B 5
H2A H 0.9669 0.1572 0.9253 0.147 Uiso 0.56(3) 1 calc PR B 5
H2B H 0.9203 0.1251 0.8540 0.147 Uiso 0.56(3) 1 calc PR B 5
H2C H 0.9030 0.0765 0.9199 0.147 Uiso 0.56(3) 1 calc PR B 5
C3 C 0.7967(7) 0.2057(13) 0.8475(6) 0.074(4) Uani 0.56(3) 1 d PDU B 5
H3A H 0.8098 0.2068 0.8041 0.110 Uiso 0.56(3) 1 calc PR B 5
H3B H 0.7609 0.2588 0.8489 0.110 Uiso 0.56(3) 1 calc PR B 5
H3C H 0.7764 0.1389 0.8544 0.110 Uiso 0.56(3) 1 calc PR B 5
C1' C 0.8522(14) 0.2247(15) 0.9757(6) 0.078(5) Uani 0.44(3) 1 d PDU B 6
H1'1 H 0.8305 0.1596 0.9838 0.117 Uiso 0.44(3) 1 calc PR B 6
H1'2 H 0.8196 0.2805 0.9807 0.117 Uiso 0.44(3) 1 calc PR B 6
H1'3 H 0.8980 0.2334 1.0077 0.117 Uiso 0.44(3) 1 calc PR B 6
C3' C 0.8248(15) 0.1739(17) 0.8383(7) 0.096(7) Uani 0.44(3) 1 d PDU B 6
H3'1 H 0.8560 0.1721 0.8063 0.145 Uiso 0.44(3) 1 calc PR B 6
H3'2 H 0.7813 0.2129 0.8196 0.145 Uiso 0.44(3) 1 calc PR B 6
H3'3 H 0.8116 0.1043 0.8479 0.145 Uiso 0.44(3) 1 calc PR B 6
C2' C 0.9341(8) 0.1586(14) 0.9288(12) 0.084(6) Uani 0.44(3) 1 d PDU B 6
H2'1 H 0.9654 0.1918 0.9669 0.126 Uiso 0.44(3) 1 calc PR B 6
H2'2 H 0.9600 0.1505 0.8930 0.126 Uiso 0.44(3) 1 calc PR B 6
H2'3 H 0.9196 0.0916 0.9422 0.126 Uiso 0.44(3) 1 calc PR B 6


_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
C4 C2 1.513(8) . ?
C4 C1 1.524(7) . ?
C4 C1' 1.527(8) . ?
C4 C3' 1.530(8) . ?
C4 C5 1.533(7) . ?
C4 C2' 1.533(8) . ?
C4 C3 1.545(7) . ?
C5 N2 1.331(6) . ?
C5 P1 1.740(5) . ?
C6 N1 1.339(6) . ?
C6 C7 1.514(7) . ?
C6 P1 1.754(4) . ?
C7 C10 1.522(8) . ?
C7 C8 1.529(8) . ?
C7 C9 1.540(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N3 1.338(6) . ?
C11 C12' 1.49(2) . ?
C11 C12 1.554(17) . ?
C11 P2 1.739(5) . ?
C12 C13 1.524(9) . ?
C12 C14 1.530(9) . ?
C12 C15 1.550(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O1 1.451(9) . ?
C16 C17 1.509(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.525(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.501(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O1 1.445(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C12' C14' 1.523(10) . ?
C12' C13' 1.526(10) . ?
C12' C15' 1.540(10) . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
C16' O1 1.445(9) . ?
C16' C17' 1.517(9) . ?
C16' H16C 0.9700 . ?
C16' H16D 0.9700 . ?
C17' C18' 1.505(9) . ?
C17' H17C 0.9700 . ?
C17' H17D 0.9700 . ?
C18' C19' 1.509(8) . ?
C18' H18C 0.9700 . ?
C18' H18D 0.9700 . ?
C19' O1 1.447(8) . ?
C19' H19C 0.9700 . ?
C19' H19D 0.9700 . ?
Nd1 N2 2.448(4) 2_756 ?
Nd1 N2 2.448(4) . ?
Nd1 N3 2.469(4) . ?
Nd1 N3 2.469(4) 2_756 ?
Nd1 O1 2.487(3) . ?
Nd1 O1 2.487(3) 2_756 ?
Nd1 N1 2.491(4) . ?
Nd1 N1 2.491(4) 2_756 ?
N1 N2 1.377(5) . ?
N3 N3 1.379(7) 2_756 ?
P2 C11 1.739(5) 2_756 ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1' H1'1 0.9600 . ?
C1' H1'2 0.9600 . ?
C1' H1'3 0.9600 . ?
C3' H3'1 0.9600 . ?
C3' H3'2 0.9600 . ?
C3' H3'3 0.9600 . ?
C2' H2'1 0.9600 . ?
C2' H2'2 0.9600 . ?
C2' H2'3 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C4 C1 123.8(11) . . ?
C2 C4 C1' 106.4(14) . . ?
C1 C4 C1' 23.9(7) . . ?
C2 C4 C3' 81.1(10) . . ?
C1 C4 C3' 113.8(14) . . ?
C1' C4 C3' 131.7(14) . . ?
C2 C4 C5 114.0(8) . . ?
C1 C4 C5 110.3(6) . . ?
C1' C4 C5 109.6(8) . . ?
C3' C4 C5 110.1(8) . . ?
C2 C4 C2' 24.2(8) . . ?
C1 C4 C2' 110.7(12) . . ?
C1' C4 C2' 88.8(15) . . ?
C3' C4 C2' 105.2(11) . . ?
C5 C4 C2' 106.2(8) . . ?
C2 C4 C3 107.0(9) . . ?
C1 C4 C3 92.3(11) . . ?
C1' C4 C3 114.6(13) . . ?
C3' C4 C3 27.1(8) . . ?
C5 C4 C3 105.4(6) . . ?
C2' C4 C3 130.6(10) . . ?
N2 C5 C4 119.0(4) . . ?
N2 C5 P1 113.5(3) . . ?
C4 C5 P1 127.5(3) . . ?
N1 C6 C7 119.6(4) . . ?
N1 C6 P1 113.2(4) . . ?
C7 C6 P1 127.1(3) . . ?
C6 C7 C10 110.3(5) . . ?
C6 C7 C8 109.3(4) . . ?
C10 C7 C8 111.1(5) . . ?
C6 C7 C9 110.4(4) . . ?
C10 C7 C9 107.3(5) . . ?
C8 C7 C9 108.4(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12' 123.3(7) . . ?
N3 C11 C12 118.4(6) . . ?
C12' C11 C12 12.6(8) . . ?
N3 C11 P2 114.1(3) . . ?
C12' C11 P2 122.2(6) . . ?
C12 C11 P2 127.3(5) . . ?
C13 C12 C14 110.9(12) . . ?
C13 C12 C15 105.4(12) . . ?
C14 C12 C15 108.6(12) . . ?
C13 C12 C11 109.2(9) . . ?
C14 C12 C11 110.9(10) . . ?
C15 C12 C11 111.8(10) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 C17 105.4(9) . . ?
O1 C16 H16A 110.7 . . ?
C17 C16 H16A 110.7 . . ?
O1 C16 H16B 110.7 . . ?
C17 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
C16 C17 C18 100.1(13) . . ?
C16 C17 H17A 111.8 . . ?
C18 C17 H17A 111.8 . . ?
C16 C17 H17B 111.8 . . ?
C18 C17 H17B 111.8 . . ?
H17A C17 H17B 109.5 . . ?
C19 C18 C17 104.4(12) . . ?
C19 C18 H18A 110.9 . . ?
C17 C18 H18A 110.9 . . ?
C19 C18 H18B 110.9 . . ?
C17 C18 H18B 110.9 . . ?
H18A C18 H18B 108.9 . . ?
O1 C19 C18 101.1(11) . . ?
O1 C19 H19A 111.6 . . ?
C18 C19 H19A 111.6 . . ?
O1 C19 H19B 111.6 . . ?
C18 C19 H19B 111.6 . . ?
H19A C19 H19B 109.4 . . ?
C11 C12' C14' 107.3(12) . . ?
C11 C12' C13' 111.1(13) . . ?
C14' C12' C13' 110.3(15) . . ?
C11 C12' C15' 112.4(12) . . ?
C14' C12' C15' 110.7(15) . . ?
C13' C12' C15' 105.1(15) . . ?
C12' C13' H13D 109.5 . . ?
C12' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12' C14' H14D 109.5 . . ?
C12' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C12' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C12' C15' H15D 109.5 . . ?
C12' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C12' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
O1 C16' C17' 107.2(9) . . ?
O1 C16' H16C 110.3 . . ?
C17' C16' H16C 110.3 . . ?
O1 C16' H16D 110.3 . . ?
C17' C16' H16D 110.3 . . ?
H16C C16' H16D 108.5 . . ?
C18' C17' C16' 107.4(11) . . ?
C18' C17' H17C 110.2 . . ?
C16' C17' H17C 110.2 . . ?
C18' C17' H17D 110.2 . . ?
C16' C17' H17D 110.2 . . ?
H17C C17' H17D 108.5 . . ?
C17' C18' C19' 103.9(10) . . ?
C17' C18' H18C 111.0 . . ?
C19' C18' H18C 111.0 . . ?
C17' C18' H18D 111.0 . . ?
C19' C18' H18D 111.0 . . ?
H18C C18' H18D 109.0 . . ?
O1 C19' C18' 110.6(9) . . ?
O1 C19' H19C 109.5 . . ?
C18' C19' H19C 109.5 . . ?
O1 C19' H19D 109.5 . . ?
C18' C19' H19D 109.5 . . ?
H19C C19' H19D 108.1 . . ?
N2 Nd1 N2 171.84(18) 2_756 . ?
N2 Nd1 N3 94.22(13) 2_756 . ?
N2 Nd1 N3 93.61(13) . . ?
N2 Nd1 N3 93.61(13) 2_756 2_756 ?
N2 Nd1 N3 94.22(13) . 2_756 ?
N3 Nd1 N3 32.43(16) . 2_756 ?
N2 Nd1 O1 86.63(11) 2_756 . ?
N2 Nd1 O1 91.27(11) . . ?
N3 Nd1 O1 121.18(12) . . ?
N3 Nd1 O1 88.76(12) 2_756 . ?
N2 Nd1 O1 91.27(11) 2_756 2_756 ?
N2 Nd1 O1 86.63(11) . 2_756 ?
N3 Nd1 O1 88.76(12) . 2_756 ?
N3 Nd1 O1 121.18(12) 2_756 2_756 ?
O1 Nd1 O1 150.06(18) . 2_756 ?
N2 Nd1 N1 139.52(13) 2_756 . ?
N2 Nd1 N1 32.36(11) . . ?
N3 Nd1 N1 125.35(13) . . ?
N3 Nd1 N1 123.84(13) 2_756 . ?
O1 Nd1 N1 80.08(11) . . ?
O1 Nd1 N1 82.35(11) 2_756 . ?
N2 Nd1 N1 32.36(11) 2_756 2_756 ?
N2 Nd1 N1 139.52(13) . 2_756 ?
N3 Nd1 N1 123.84(13) . 2_756 ?
N3 Nd1 N1 125.34(13) 2_756 2_756 ?
O1 Nd1 N1 82.35(11) . 2_756 ?
O1 Nd1 N1 80.08(11) 2_756 2_756 ?
N1 Nd1 N1 107.51(17) . 2_756 ?
C6 N1 N2 112.5(4) . . ?
C6 N1 Nd1 174.4(3) . . ?
N2 N1 Nd1 72.1(2) . . ?
C5 N2 N1 113.3(4) . . ?
C5 N2 Nd1 170.6(3) . . ?
N1 N2 Nd1 75.6(2) . . ?
C11 N3 N3 112.4(3) . 2_756 ?
C11 N3 Nd1 173.8(3) . . ?
N3 N3 Nd1 73.79(8) 2_756 . ?
C19 O1 C16' 121.2(9) . . ?
C19 O1 C19' 14.3(10) . . ?
C16' O1 C19' 107.1(8) . . ?
C19 O1 C16 111.7(8) . . ?
C16' O1 C16 10.3(15) . . ?
C19' O1 C16 97.5(8) . . ?
C19 O1 Nd1 118.9(7) . . ?
C16' O1 Nd1 119.8(6) . . ?
C19' O1 Nd1 133.1(6) . . ?
C16 O1 Nd1 129.3(7) . . ?
C5 P1 C6 87.5(2) . . ?
C11 P2 C11 87.1(3) 2_756 . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C1' H1'1 109.5 . . ?
C4 C1' H1'2 109.5 . . ?
H1'1 C1' H1'2 109.5 . . ?
C4 C1' H1'3 109.5 . . ?
H1'1 C1' H1'3 109.5 . . ?
H1'2 C1' H1'3 109.5 . . ?
C4 C3' H3'1 109.5 . . ?
C4 C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C4 C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C4 C2' H2'1 109.5 . . ?
C4 C2' H2'2 109.5 . . ?
H2'1 C2' H2'2 109.5 . . ?
C4 C2' H2'3 109.5 . . ?
H2'1 C2' H2'3 109.5 . . ?
H2'2 C2' H2'3 109.5 . . ?

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
C2 C4 C5 N2 40.4(11) . . . . ?
C1 C4 C5 N2 -175.0(8) . . . . ?
C1' C4 C5 N2 159.5(11) . . . . ?
C3' C4 C5 N2 -48.6(13) . . . . ?
C2' C4 C5 N2 64.9(11) . . . . ?
C3 C4 C5 N2 -76.6(9) . . . . ?
C2 C4 C5 P1 -142.6(10) . . . . ?
C1 C4 C5 P1 2.0(9) . . . . ?
C1' C4 C5 P1 -23.4(11) . . . . ?
C3' C4 C5 P1 128.5(13) . . . . ?
C2' C4 C5 P1 -118.1(10) . . . . ?
C3 C4 C5 P1 100.4(8) . . . . ?
N1 C6 C7 C10 -49.7(6) . . . . ?
P1 C6 C7 C10 133.5(4) . . . . ?
N1 C6 C7 C8 72.8(6) . . . . ?
P1 C6 C7 C8 -104.1(5) . . . . ?
N1 C6 C7 C9 -168.1(5) . . . . ?
P1 C6 C7 C9 15.1(7) . . . . ?
N3 C11 C12 C13 -171.8(9) . . . . ?
C12' C11 C12 C13 -55(4) . . . . ?
P2 C11 C12 C13 14.8(13) . . . . ?
N3 C11 C12 C14 -49.3(12) . . . . ?
C12' C11 C12 C14 67(4) . . . . ?
P2 C11 C12 C14 137.3(8) . . . . ?
N3 C11 C12 C15 72.0(10) . . . . ?
C12' C11 C12 C15 -172(4) . . . . ?
P2 C11 C12 C15 -101.4(9) . . . . ?
O1 C16 C17 C18 -28(2) . . . . ?
C16 C17 C18 C19 41(2) . . . . ?
C17 C18 C19 O1 -37.8(19) . . . . ?
N3 C11 C12' C14' 128.1(11) . . . . ?
C12 C11 C12' C14' 57(4) . . . . ?
P2 C11 C12' C14' -60.3(14) . . . . ?
N3 C11 C12' C13' 7.5(16) . . . . ?
C12 C11 C12' C13' -63(4) . . . . ?
P2 C11 C12' C13' 179.0(10) . . . . ?
N3 C11 C12' C15' -109.9(12) . . . . ?
C12 C11 C12' C15' 179(5) . . . . ?
P2 C11 C12' C15' 61.6(13) . . . . ?
O1 C16' C17' C18' 17(3) . . . . ?
C16' C17' C18' C19' -7(2) . . . . ?
C17' C18' C19' O1 -6(2) . . . . ?
C7 C6 N1 N2 -177.0(4) . . . . ?
P1 C6 N1 N2 0.2(5) . . . . ?
C7 C6 N1 Nd1 39(3) . . . . ?
P1 C6 N1 Nd1 -143(3) . . . . ?
N2 Nd1 N1 C6 -37(3) 2_756 . . . ?
N2 Nd1 N1 C6 145(3) . . . . ?
N3 Nd1 N1 C6 158(3) . . . . ?
N3 Nd1 N1 C6 118(3) 2_756 . . . ?
O1 Nd1 N1 C6 36(3) . . . . ?
O1 Nd1 N1 C6 -119(3) 2_756 . . . ?
N1 Nd1 N1 C6 -42(3) 2_756 . . . ?
N2 Nd1 N1 N2 178.73(5) 2_756 . . . ?
N3 Nd1 N1 N2 12.8(3) . . . . ?
N3 Nd1 N1 N2 -26.8(3) 2_756 . . . ?
O1 Nd1 N1 N2 -108.5(2) . . . . ?
O1 Nd1 N1 N2 95.8(2) 2_756 . . . ?
N1 Nd1 N1 N2 172.8(3) 2_756 . . . ?
C4 C5 N2 N1 177.0(4) . . . . ?
P1 C5 N2 N1 -0.5(5) . . . . ?
C4 C5 N2 Nd1 -23(2) . . . . ?
P1 C5 N2 Nd1 159.7(17) . . . . ?
C6 N1 N2 C5 0.2(5) . . . . ?
Nd1 N1 N2 C5 176.7(4) . . . . ?
C6 N1 N2 Nd1 -176.5(3) . . . . ?
N2 Nd1 N2 C5 -167.1(19) 2_756 . . . ?
N3 Nd1 N2 C5 29.2(19) . . . . ?
N3 Nd1 N2 C5 -3.3(19) 2_756 . . . ?
O1 Nd1 N2 C5 -92.2(19) . . . . ?
O1 Nd1 N2 C5 117.7(19) 2_756 . . . ?
N1 Nd1 N2 C5 -161(2) . . . . ?
N1 Nd1 N2 C5 -171.8(18) 2_756 . . . ?
N2 Nd1 N2 N1 -5.8(2) 2_756 . . . ?
N3 Nd1 N2 N1 -169.6(2) . . . . ?
N3 Nd1 N2 N1 157.9(2) 2_756 . . . ?
O1 Nd1 N2 N1 69.1(2) . . . . ?
O1 Nd1 N2 N1 -81.0(2) 2_756 . . . ?
N1 Nd1 N2 N1 -10.6(4) 2_756 . . . ?
C12' C11 N3 N3 171.6(8) . . . 2_756 ?
C12 C11 N3 N3 -174.8(7) . . . 2_756 ?
P2 C11 N3 N3 -0.6(7) . . . 2_756 ?
C12' C11 N3 Nd1 -5(4) . . . . ?
C12 C11 N3 Nd1 8(4) . . . . ?
P2 C11 N3 Nd1 -177(3) . . . . ?
N2 Nd1 N3 C11 -93(3) 2_756 . . . ?
N2 Nd1 N3 C11 85(3) . . . . ?
N3 Nd1 N3 C11 177(4) 2_756 . . . ?
O1 Nd1 N3 C11 178(100) . . . . ?
O1 Nd1 N3 C11 -2(3) 2_756 . . . ?
N1 Nd1 N3 C11 78(3) . . . . ?
N1 Nd1 N3 C11 -79(3) 2_756 . . . ?
N2 Nd1 N3 N3 90.1(3) 2_756 . . 2_756 ?
N2 Nd1 N3 N3 -92.2(3) . . . 2_756 ?
O1 Nd1 N3 N3 1.5(4) . . . 2_756 ?
O1 Nd1 N3 N3 -178.7(3) 2_756 . . 2_756 ?
N1 Nd1 N3 N3 -99.0(3) . . . 2_756 ?
N1 Nd1 N3 N3 104.1(3) 2_756 . . 2_756 ?
C18 C19 O1 C16' 16(2) . . . . ?
C18 C19 O1 C19' 25(7) . . . . ?
C18 C19 O1 C16 20(2) . . . . ?
C18 C19 O1 Nd1 -162.9(9) . . . . ?
C17' C16' O1 C19 -18(3) . . . . ?
C17' C16' O1 C19' -20(2) . . . . ?
C17' C16' O1 C16 -41(11) . . . . ?
C17' C16' O1 Nd1 160.6(13) . . . . ?
C18' C19' O1 C19 -155(9) . . . . ?
C18' C19' O1 C16' 16(2) . . . . ?
C18' C19' O1 C16 20(2) . . . . ?
C18' C19' O1 Nd1 -164.7(9) . . . . ?
C17 C16 O1 C19 6(2) . . . . ?
C17 C16 O1 C16' 165(14) . . . . ?
C17 C16 O1 C19' 4(2) . . . . ?
C17 C16 O1 Nd1 -171.0(11) . . . . ?
N2 Nd1 O1 C19 2.4(13) 2_756 . . . ?
N2 Nd1 O1 C19 -169.7(13) . . . . ?
N3 Nd1 O1 C19 95.3(13) . . . . ?
N3 Nd1 O1 C19 96.1(13) 2_756 . . . ?
O1 Nd1 O1 C19 -84.3(13) 2_756 . . . ?
N1 Nd1 O1 C19 -139.2(13) . . . . ?
N1 Nd1 O1 C19 -29.8(13) 2_756 . . . ?
N2 Nd1 O1 C16' -176.2(14) 2_756 . . . ?
N2 Nd1 O1 C16' 11.7(14) . . . . ?
N3 Nd1 O1 C16' -83.3(14) . . . . ?
N3 Nd1 O1 C16' -82.5(14) 2_756 . . . ?
O1 Nd1 O1 C16' 97.1(14) 2_756 . . . ?
N1 Nd1 O1 C16' 42.2(14) . . . . ?
N1 Nd1 O1 C16' 151.6(14) 2_756 . . . ?
N2 Nd1 O1 C19' 5.0(15) 2_756 . . . ?
N2 Nd1 O1 C19' -167.1(15) . . . . ?
N3 Nd1 O1 C19' 97.9(15) . . . . ?
N3 Nd1 O1 C19' 98.7(15) 2_756 . . . ?
O1 Nd1 O1 C19' -81.6(15) 2_756 . . . ?
N1 Nd1 O1 C19' -136.6(15) . . . . ?
N1 Nd1 O1 C19' -27.2(15) 2_756 . . . ?
N2 Nd1 O1 C16 179.0(17) 2_756 . . . ?
N2 Nd1 O1 C16 6.9(17) . . . . ?
N3 Nd1 O1 C16 -88.1(17) . . . . ?
N3 Nd1 O1 C16 -87.3(17) 2_756 . . . ?
O1 Nd1 O1 C16 92.3(17) 2_756 . . . ?
N1 Nd1 O1 C16 37.4(17) . . . . ?
N1 Nd1 O1 C16 146.7(17) 2_756 . . . ?
N2 C5 P1 C6 0.5(4) . . . . ?
C4 C5 P1 C6 -176.7(4) . . . . ?
N1 C6 P1 C5 -0.4(3) . . . . ?
C7 C6 P1 C5 176.6(4) . . . . ?
N3 C11 P2 C11 0.2(2) . . . 2_756 ?
C12' C11 P2 C11 -172.0(9) . . . 2_756 ?
C12 C11 P2 C11 173.9(8) . . . 2_756 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.193
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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_141204-1a
_database_code_depnum_ccdc_archive 'CCDC 1420410'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H62 N6 O3 P3 Pr'
_chemical_formula_weight         1160.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3728(3)
_cell_length_b                   14.5000(4)
_cell_length_c                   16.1044(4)
_cell_angle_alpha                104.834(2)
_cell_angle_beta                 110.391(2)
_cell_angle_gamma                93.413(2)
_cell_volume                     2999.83(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    16857
_cell_measurement_theta_min      3.2410
_cell_measurement_theta_max      27.3290

_exptl_crystal_description       block
_exptl_crystal_colour            light-green
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1196
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_min  0.67553
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0251
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         66545
_diffrn_standards_interval_count 1.0000
_diffrn_standards_interval_time  9.6150
_diffrn_standards_decay_%        none
_diffrn_reflns_number            58336
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         25.68
_reflns_number_total             11407
_reflns_number_gt                9498
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0750P)²+2.9309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11407
_refine_ls_number_parameters     743
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1353
_refine_ls_wR_factor_gt          0.1249
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0594(4) 0.7324(4) 0.8646(4) 0.0651(14) Uani 1 1 d . . .
H1 H 1.0354 0.7670 0.8224 0.078 Uiso 1 1 calc R . .
C2 C 1.1604(5) 0.7248(5) 0.8964(4) 0.0829(18) Uani 1 1 d . . .
H2 H 1.2034 0.7546 0.8758 0.100 Uiso 1 1 calc R . .
C3 C 1.1973(5) 0.6736(6) 0.9579(5) 0.097(2) Uani 1 1 d . . .
H3 H 1.2652 0.6683 0.9792 0.116 Uiso 1 1 calc R . .
C4 C 1.1332(6) 0.6301(6) 0.9880(5) 0.104(3) Uani 1 1 d . . .
H4 H 1.1581 0.5948 1.0295 0.125 Uiso 1 1 calc R . .
C5 C 1.0312(5) 0.6378(5) 0.9577(4) 0.0883(19) Uani 1 1 d . . .
H5 H 0.9888 0.6087 0.9793 0.106 Uiso 1 1 calc R . .
C6 C 0.9934(4) 0.6898(3) 0.8944(3) 0.0556(12) Uani 1 1 d . . .
C7 C 0.8871(4) 0.7018(3) 0.8640(3) 0.0508(11) Uani 1 1 d . . .
C8 C 0.7111(3) 0.7139(3) 0.8284(3) 0.0502(11) Uani 1 1 d . . .
C9 C 0.6031(4) 0.7133(3) 0.8127(3) 0.0515(11) Uani 1 1 d . . .
C10 C 0.5675(5) 0.7016(5) 0.8804(4) 0.0783(17) Uani 1 1 d . . .
H10 H 0.6122 0.6949 0.9356 0.094 Uiso 1 1 calc R . .
C11 C 0.4681(6) 0.7000(6) 0.8666(6) 0.101(2) Uani 1 1 d . . .
H11 H 0.4459 0.6917 0.9124 0.121 Uiso 1 1 calc R . .
C12 C 0.4020(5) 0.7103(5) 0.7879(6) 0.088(2) Uani 1 1 d . . .
H12 H 0.3347 0.7101 0.7800 0.106 Uiso 1 1 calc R . .
C13 C 0.4336(4) 0.7211(4) 0.7190(4) 0.0679(14) Uani 1 1 d . . .
H13 H 0.3879 0.7278 0.6643 0.082 Uiso 1 1 calc R . .
C14 C 0.5337(4) 0.7220(4) 0.7318(3) 0.0567(12) Uani 1 1 d . . .
H14 H 0.5549 0.7286 0.6850 0.068 Uiso 1 1 calc R . .
C15 C 0.6034(4) 0.9793(4) 0.8006(4) 0.0686(14) Uani 1 1 d . . .
H15 H 0.6258 0.9221 0.8085 0.082 Uiso 1 1 calc R . .
C16 C 0.6074(5) 1.0533(5) 0.8773(4) 0.0803(17) Uani 1 1 d . . .
H16 H 0.6335 1.0455 0.9362 0.096 Uiso 1 1 calc R . .
C17 C 0.5737(5) 1.1360(5) 0.8669(5) 0.0851(19) Uani 1 1 d . . .
H17 H 0.5748 1.1843 0.9181 0.102 Uiso 1 1 calc R . .
C18 C 0.5380(6) 1.1488(5) 0.7805(5) 0.094(2) Uani 1 1 d . . .
H18 H 0.5167 1.2066 0.7733 0.112 Uiso 1 1 calc R . .
C19 C 0.5335(5) 1.0762(4) 0.7043(4) 0.0732(16) Uani 1 1 d . . .
H19 H 0.5078 1.0852 0.6459 0.088 Uiso 1 1 calc R . .
C20 C 0.5661(3) 0.9908(3) 0.7128(3) 0.0495(11) Uani 1 1 d . . .
C21 C 0.5572(3) 0.9121(3) 0.6306(3) 0.0459(10) Uani 1 1 d . . .
C22 C 0.5184(3) 0.7820(3) 0.4906(3) 0.0481(10) Uani 1 1 d . . .
C23 C 0.4810(3) 0.7058(3) 0.4000(3) 0.0519(11) Uani 1 1 d . . .
C24 C 0.3833(5) 0.6961(5) 0.3378(4) 0.0865(19) Uani 1 1 d . . .
H24 H 0.3426 0.7407 0.3507 0.104 Uiso 1 1 calc R . .
C25 C 0.3455(6) 0.6192(6) 0.2553(5) 0.103(2) Uani 1 1 d . . .
H25 H 0.2791 0.6123 0.2151 0.124 Uiso 1 1 calc R . .
C26 C 0.4038(6) 0.5553(5) 0.2332(4) 0.0874(19) Uani 1 1 d . . .
H26 H 0.3784 0.5054 0.1778 0.105 Uiso 1 1 calc R . .
C27 C 0.4986(5) 0.5646(5) 0.2923(4) 0.0842(19) Uani 1 1 d . . .
H27 H 0.5386 0.5199 0.2779 0.101 Uiso 1 1 calc R . .
C28 C 0.5387(4) 0.6401(4) 0.3749(4) 0.0682(14) Uani 1 1 d . . .
H28 H 0.6055 0.6461 0.4136 0.082 Uiso 1 1 calc R . .
C29 C 0.8189(4) 0.6323(5) 0.3967(4) 0.0796(18) Uani 1 1 d . . .
H29 H 0.7853 0.6799 0.4184 0.096 Uiso 1 1 calc R . .
C30 C 0.7686(5) 0.5619(6) 0.3119(5) 0.101(2) Uani 1 1 d . . .
H30 H 0.7017 0.5625 0.2772 0.121 Uiso 1 1 calc R . .
C31 C 0.8178(6) 0.4917(6) 0.2795(5) 0.100(2) Uani 1 1 d . . .
H31 H 0.7841 0.4443 0.2232 0.120 Uiso 1 1 calc R . .
C32 C 0.9154(6) 0.4915(5) 0.3296(5) 0.097(2) Uani 1 1 d . . .
H32 H 0.9490 0.4446 0.3067 0.116 Uiso 1 1 calc R . .
C33 C 0.9656(5) 0.5600(4) 0.4139(4) 0.0787(17) Uani 1 1 d . . .
H33 H 1.0322 0.5581 0.4480 0.094 Uiso 1 1 calc R . .
C34 C 0.9179(4) 0.6320(4) 0.4487(3) 0.0560(12) Uani 1 1 d . . .
C35 C 0.9721(3) 0.7065(3) 0.5388(3) 0.0476(10) Uani 1 1 d . . .
C36 C 1.0735(3) 0.8322(3) 0.6774(3) 0.0491(10) Uani 1 1 d . . .
C37 C 1.1466(3) 0.9077(4) 0.7576(4) 0.0580(12) Uani 1 1 d . . .
C38 C 1.2471(4) 0.9190(5) 0.7713(5) 0.0882(19) Uani 1 1 d . . .
H38 H 1.2688 0.8782 0.7295 0.106 Uiso 1 1 calc R . .
C39 C 1.3165(5) 0.9902(7) 0.8466(7) 0.118(3) Uani 1 1 d . . .
H39 H 1.3842 0.9963 0.8550 0.142 Uiso 1 1 calc R . .
C40 C 1.2860(6) 1.0521(7) 0.9092(6) 0.114(3) Uani 1 1 d . . .
H40 H 1.3323 1.1001 0.9595 0.137 Uiso 1 1 calc R . .
C41 C 1.1885(6) 1.0415(6) 0.8960(5) 0.114(3) Uani 1 1 d . . .
H41 H 1.1674 1.0830 0.9378 0.137 Uiso 1 1 calc R . .
C42 C 1.1173(5) 0.9696(5) 0.8210(5) 0.089(2) Uani 1 1 d . . .
H42 H 1.0500 0.9636 0.8139 0.107 Uiso 1 1 calc R . .
C43 C 0.6446(4) 0.5641(4) 0.5750(4) 0.0614(13) Uani 1 1 d . . .
H43A H 0.5891 0.5953 0.5470 0.074 Uiso 1 1 calc R . .
H43B H 0.6435 0.5594 0.6337 0.074 Uiso 1 1 calc R . .
C44 C 0.6376(4) 0.4658(4) 0.5116(5) 0.0739(16) Uani 1 1 d . . .
H44A H 0.5999 0.4621 0.4475 0.089 Uiso 1 1 calc R . .
H44B H 0.6054 0.4160 0.5276 0.089 Uiso 1 1 calc R . .
C45 C 0.7457(5) 0.4548(4) 0.5269(5) 0.088(2) Uani 1 1 d . . .
H45A H 0.7634 0.4015 0.5521 0.105 Uiso 1 1 calc R . .
H45B H 0.7563 0.4429 0.4690 0.105 Uiso 1 1 calc R . .
C46 C 0.8071(4) 0.5479(4) 0.5939(4) 0.0655(14) Uani 1 1 d . . .
H46A H 0.8344 0.5422 0.6562 0.079 Uiso 1 1 calc R . .
H46B H 0.8624 0.5672 0.5772 0.079 Uiso 1 1 calc R . .
C51 C 0.8457(6) 1.0512(4) 0.7598(5) 0.095(2) Uani 1 1 d . A .
H51A H 0.7792 1.0493 0.7149 0.114 Uiso 1 1 calc R . .
H51B H 0.8954 1.0665 0.7352 0.114 Uiso 1 1 calc R . .
C52 C 0.8633(10) 1.1241(6) 0.8498(8) 0.155(4) Uani 1 1 d . . .
H52A H 0.9098 1.1804 0.8589 0.186 Uiso 1 1 calc R . .
H52B H 0.8005 1.1445 0.8507 0.186 Uiso 1 1 calc R . .
C53 C 0.9045(8) 1.0797(6) 0.9214(6) 0.136(4) Uani 1 1 d . . .
H53A H 0.8758 1.0982 0.9683 0.163 Uiso 1 1 calc R . .
H53B H 0.9769 1.0993 0.9506 0.163 Uiso 1 1 calc R . .
C54 C 0.8788(6) 0.9750(5) 0.8764(4) 0.094(2) Uani 1 1 d . A .
H54A H 0.9355 0.9436 0.9013 0.112 Uiso 1 1 calc R . .
H54B H 0.8219 0.9483 0.8870 0.112 Uiso 1 1 calc R . .
C55 C 0.404(5) 0.494(3) 0.991(3) 0.163(5) Uani 0.50 1 d PGDU . .
H55A H 0.3327 0.4836 0.9775 0.195 Uiso 0.50 1 d PR . .
C56' C 0.464(5) 0.578(3) 1.056(3) 0.163(5) Uani 0.50 1 d PGU . .
H56A H 0.4353 0.6263 1.0879 0.195 Uiso 0.50 1 d PR . .
C57' C 0.567(5) 0.593(3) 1.076(3) 0.162(5) Uani 0.50 1 d PGU . .
H57A H 0.6091 0.6508 1.1206 0.195 Uiso 0.50 1 d PR . .
C55' C 0.609(5) 0.523(3) 1.030(3) 0.159(5) Uani 0.50 1 d PGU . .
H55B H 0.6804 0.5328 1.0436 0.190 Uiso 0.50 1 d PR . .
C56 C 0.549(6) 0.438(3) 0.965(3) 0.162(5) Uani 0.50 1 d PGDU . .
H56B H 0.5778 0.3902 0.9338 0.195 Uiso 0.50 1 d PR . .
C57 C 0.446(6) 0.424(3) 0.946(3) 0.169(5) Uani 0.50 1 d PGDU . .
C58 C 0.384(2) 0.3316(17) 0.8692(15) 0.177(6) Uani 0.50 1 d PDU . .
H58A H 0.4268 0.2952 0.8438 0.266 Uiso 0.50 1 calc PR . .
H58B H 0.3303 0.3441 0.8201 0.266 Uiso 0.50 1 calc PR . .
H58C H 0.3568 0.2952 0.8999 0.266 Uiso 0.50 1 calc PR . .
C59 C 0.9432(8) 0.6527(7) 0.1726(6) 0.124(3) Uani 0.50 1 d PGDU . .
H59 H 0.8915 0.6220 0.1158 0.149 Uiso 0.50 1 calc PR . .
C60 C 1.0321(9) 0.6152(7) 0.1989(8) 0.124(3) Uani 0.50 1 d PGDU . .
H60 H 1.0399 0.5594 0.1597 0.149 Uiso 0.50 1 calc PR . .
C61 C 1.1094(8) 0.6611(8) 0.2837(8) 0.125(3) Uani 0.50 1 d PGDU . .
H61 H 1.1689 0.6360 0.3013 0.150 Uiso 0.50 1 calc PR . .
C62 C 1.0977(8) 0.7446(8) 0.3423(6) 0.121(3) Uani 0.50 1 d PGDU . .
H62 H 1.1494 0.7753 0.3990 0.146 Uiso 0.50 1 calc PR . .
C63 C 1.0088(9) 0.7821(7) 0.3160(6) 0.121(3) Uani 0.50 1 d PGDU . .
H63 H 1.0010 0.8380 0.3552 0.145 Uiso 0.50 1 calc PR . .
C64 C 0.9316(7) 0.7362(7) 0.2312(7) 0.129(3) Uani 0.50 1 d PGDU . .
C65 C 0.8370(10) 0.7761(11) 0.2031(11) 0.153(4) Uani 0.50 1 d PDU . .
H65A H 0.8396 0.8313 0.2524 0.230 Uiso 0.50 1 calc PR . .
H65B H 0.7812 0.7277 0.1903 0.230 Uiso 0.50 1 calc PR . .
H65C H 0.8286 0.7952 0.1484 0.230 Uiso 0.50 1 calc PR . .
N1 N 0.8478(3) 0.7383(3) 0.7934(3) 0.0488(9) Uani 1 1 d . . .
N2 N 0.7481(3) 0.7451(3) 0.7726(2) 0.0479(9) Uani 1 1 d . . .
N3 N 0.6336(2) 0.8642(2) 0.6307(2) 0.0416(8) Uani 1 1 d . . .
N4 N 0.6118(2) 0.7900(2) 0.5513(2) 0.0417(8) Uani 1 1 d . . .
N5 N 0.9770(2) 0.8173(3) 0.6671(2) 0.0453(8) Uani 1 1 d . . .
N6 N 0.9195(2) 0.7459(3) 0.5884(3) 0.0447(8) Uani 1 1 d . . .
O1 O 0.7392(2) 0.6173(2) 0.5883(2) 0.0488(7) Uani 1 1 d . . .
O2 O 0.7989(2) 0.9055(3) 0.5449(3) 0.0618(9) Uani 1 1 d D . .
O3 O 0.8541(3) 0.9601(2) 0.7792(2) 0.0639(9) Uani 1 1 d . . .
P1 P 0.79984(11) 0.67344(12) 0.91172(9) 0.0655(4) Uani 1 1 d . . .
P2 P 0.44973(9) 0.86730(10) 0.52895(9) 0.0601(3) Uani 1 1 d . . .
P3 P 1.10007(9) 0.75551(11) 0.58751(11) 0.0625(4) Uani 1 1 d . . .
Pr1 Pr 0.793900(15) 0.800081(16) 0.655275(15) 0.03807(10) Uani 1 1 d . A .
C47 C 0.7206(11) 0.9518(16) 0.4969(14) 0.095(4) Uani 0.55(3) 1 d PDU A 1
H47A H 0.7066 1.0017 0.5419 0.114 Uiso 0.55(3) 1 calc PR A 1
H47B H 0.6597 0.9045 0.4617 0.114 Uiso 0.55(3) 1 calc PR A 1
C48 C 0.7482(11) 0.9962(17) 0.4322(15) 0.102(4) Uani 0.55(3) 1 d PDU A 1
H48A H 0.7574 1.0663 0.4537 0.122 Uiso 0.55(3) 1 calc PR A 1
H48B H 0.6976 0.9733 0.3698 0.122 Uiso 0.55(3) 1 calc PR A 1
C49 C 0.8473(13) 0.9606(19) 0.4367(17) 0.104(4) Uani 0.55(3) 1 d PDU A 1
H49A H 0.8361 0.9025 0.3861 0.125 Uiso 0.55(3) 1 calc PR A 1
H49B H 0.8941 1.0098 0.4342 0.125 Uiso 0.55(3) 1 calc PR A 1
C50 C 0.8866(10) 0.9397(19) 0.5300(16) 0.097(5) Uani 0.55(3) 1 d PDU A 1
H50A H 0.9298 0.8908 0.5287 0.117 Uiso 0.55(3) 1 calc PR A 1
H50B H 0.9249 0.9979 0.5792 0.117 Uiso 0.55(3) 1 calc PR A 1
C47' C 0.7071(10) 0.911(2) 0.4722(15) 0.095(5) Uani 0.45(3) 1 d PDU A 2
H47C H 0.6667 0.9526 0.4972 0.114 Uiso 0.45(3) 1 calc PR A 2
H47D H 0.6673 0.8478 0.4370 0.114 Uiso 0.45(3) 1 calc PR A 2
C49' C 0.8558(12) 1.006(2) 0.4720(18) 0.101(5) Uani 0.45(3) 1 d PDU A 2
H49C H 0.8591 1.0694 0.5134 0.121 Uiso 0.45(3) 1 calc PR A 2
H49D H 0.8949 1.0119 0.4347 0.121 Uiso 0.45(3) 1 calc PR A 2
C50' C 0.8844(13) 0.930(2) 0.523(2) 0.099(6) Uani 0.45(3) 1 d PDU A 2
H50C H 0.8974 0.8738 0.4835 0.119 Uiso 0.45(3) 1 calc PR A 2
H50D H 0.9441 0.9564 0.5789 0.119 Uiso 0.45(3) 1 calc PR A 2
C48' C 0.7478(14) 0.9549(18) 0.4138(15) 0.098(5) Uani 0.45(3) 1 d PDU A 2
H48C H 0.7063 1.0006 0.3918 0.118 Uiso 0.45(3) 1 calc PR A 2
H48D H 0.7465 0.9045 0.3603 0.118 Uiso 0.45(3) 1 calc PR 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
C1 C6 1.382(8) . ?
C1 C2 1.382(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.470(7) . ?
C7 N1 1.337(6) . ?
C7 P1 1.762(5) . ?
C8 N2 1.344(6) . ?
C8 C9 1.482(6) . ?
C8 P1 1.753(5) . ?
C9 C14 1.379(7) . ?
C9 C10 1.397(7) . ?
C10 C11 1.365(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.344(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.385(7) . ?
C15 C16 1.394(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.348(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.470(6) . ?
C21 N3 1.334(5) . ?
C21 P2 1.750(4) . ?
C22 N4 1.334(5) . ?
C22 C23 1.481(6) . ?
C22 P2 1.751(5) . ?
C23 C28 1.375(7) . ?
C23 C24 1.385(7) . ?
C24 C25 1.403(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.348(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.337(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.394(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.378(7) . ?
C29 C30 1.393(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.371(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.354(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.376(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.479(7) . ?
C35 N6 1.332(5) . ?
C35 P3 1.748(4) . ?
C36 N5 1.335(5) . ?
C36 C37 1.472(7) . ?
C36 P3 1.757(5) . ?
C37 C38 1.377(7) . ?
C37 C42 1.377(8) . ?
C38 C39 1.387(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.381(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.334(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.400(9) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 O1 1.441(5) . ?
C43 C44 1.500(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.511(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.489(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 O1 1.441(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C51 O3 1.435(8) . ?
C51 C52 1.487(10) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.430(13) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.465(10) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 O3 1.433(7) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C55' 0.35(6) 2_667 ?
C55 C56 1.08(6) 2_667 ?
C55 C56' 1.3900 . ?
C55 C57 1.3900 . ?
C55 C57' 1.61(13) 2_667 ?
C55 H55A 0.9599 . ?
C56' C56 0.35(6) 2_667 ?
C56' C57 1.30(15) 2_667 ?
C56' C57' 1.3900 . ?
C56' C55' 1.72(6) 2_667 ?
C56' H56A 0.9600 . ?
C57' C57 0.35(5) 2_667 ?
C57' C58 1.21(5) 2_667 ?
C57' C55' 1.3900 . ?
C57' C56 1.55(13) 2_667 ?
C57' C55 1.61(12) 2_667 ?
C57' H57A 0.9600 . ?
C55' C55 0.35(5) 2_667 ?
C55' C57 1.23(14) 2_667 ?
C55' C56 1.3900 . ?
C55' C56' 1.72(6) 2_667 ?
C55' H55B 0.9601 . ?
C56 C56' 0.35(6) 2_667 ?
C56 C55 1.08(6) 2_667 ?
C56 C57 1.3900 . ?
C56 C57' 1.55(14) 2_667 ?
C56 H56B 0.9600 . ?
C57 C57' 0.35(6) 2_667 ?
C57 C55' 1.23(16) 2_667 ?
C57 C56' 1.30(17) 2_667 ?
C57 C58 1.534(10) . ?
C58 C57' 1.21(5) 2_667 ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C59 H59 0.9300 . ?
C60 C61 1.3900 . ?
C60 H60 0.9300 . ?
C61 C62 1.3900 . ?
C61 H61 0.9300 . ?
C62 C63 1.3900 . ?
C62 H62 0.9300 . ?
C63 C64 1.3900 . ?
C63 H63 0.9300 . ?
C64 C65 1.479(9) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
N1 N2 1.369(5) . ?
N1 Pr1 2.500(4) . ?
N2 Pr1 2.494(4) . ?
N3 N4 1.367(5) . ?
N3 Pr1 2.477(3) . ?
N4 Pr1 2.540(3) . ?
N5 N6 1.363(5) . ?
N5 Pr1 2.564(3) . ?
N6 Pr1 2.476(3) . ?
O1 Pr1 2.550(3) . ?
O2 C47 1.436(8) . ?
O2 C50' 1.444(9) . ?
O2 C50 1.446(8) . ?
O2 C47' 1.451(9) . ?
O2 Pr1 2.639(3) . ?
O3 Pr1 2.510(3) . ?
C47 C48 1.503(9) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.528(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.527(10) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C47' C48' 1.506(9) . ?
C47' H47C 0.9700 . ?
C47' H47D 0.9700 . ?
C49' C48' 1.528(10) . ?
C49' C50' 1.529(10) . ?
C49' H49C 0.9700 . ?
C49' H49D 0.9700 . ?
C50' H50C 0.9700 . ?
C50' H50D 0.9700 . ?
C48' H48C 0.9700 . ?
C48' H48D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 121.4(6) . . ?
C6 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C3 C2 C1 120.4(7) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.3(6) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 121.2(7) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 119.4(7) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 118.3(5) . . ?
C1 C6 C7 121.4(5) . . ?
C5 C6 C7 120.3(5) . . ?
N1 C7 C6 119.9(4) . . ?
N1 C7 P1 113.2(3) . . ?
C6 C7 P1 126.9(4) . . ?
N2 C8 C9 119.3(4) . . ?
N2 C8 P1 113.7(3) . . ?
C9 C8 P1 127.0(4) . . ?
C14 C9 C10 117.3(5) . . ?
C14 C9 C8 122.6(4) . . ?
C10 C9 C8 120.2(5) . . ?
C11 C10 C9 120.9(6) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.9(6) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 120.2(6) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 119.3(6) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 121.4(5) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C20 C15 C16 120.1(5) . . ?
C20 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.7(6) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.7(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 120.1(6) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 121.3(6) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C15 118.1(5) . . ?
C19 C20 C21 120.9(4) . . ?
C15 C20 C21 121.0(4) . . ?
N3 C21 C20 120.4(4) . . ?
N3 C21 P2 113.5(3) . . ?
C20 C21 P2 126.0(3) . . ?
N4 C22 C23 120.4(4) . . ?
N4 C22 P2 114.0(3) . . ?
C23 C22 P2 125.6(3) . . ?
C28 C23 C24 117.0(5) . . ?
C28 C23 C22 122.6(4) . . ?
C24 C23 C22 120.4(5) . . ?
C23 C24 C25 120.3(6) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 121.2(6) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C27 C26 C25 119.0(6) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 121.3(6) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C23 C28 C27 121.1(5) . . ?
C23 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C34 C29 C30 120.6(6) . . ?
C34 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 119.9(7) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 119.9(6) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.7(6) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 120.8(6) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 118.1(5) . . ?
C29 C34 C35 121.0(4) . . ?
C33 C34 C35 120.9(5) . . ?
N6 C35 C34 118.6(4) . . ?
N6 C35 P3 114.2(3) . . ?
C34 C35 P3 127.2(3) . . ?
N5 C36 C37 120.6(4) . . ?
N5 C36 P3 113.7(3) . . ?
C37 C36 P3 125.8(3) . . ?
C38 C37 C42 117.8(5) . . ?
C38 C37 C36 120.5(5) . . ?
C42 C37 C36 121.7(5) . . ?
C37 C38 C39 121.0(7) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 120.6(7) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C39 118.6(7) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C40 C41 C42 121.8(8) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C37 C42 C41 120.3(6) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
O1 C43 C44 105.1(4) . . ?
O1 C43 H43A 110.7 . . ?
C44 C43 H43A 110.7 . . ?
O1 C43 H43B 110.7 . . ?
C44 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
C43 C44 C45 104.3(4) . . ?
C43 C44 H44A 110.9 . . ?
C45 C44 H44A 110.9 . . ?
C43 C44 H44B 110.9 . . ?
C45 C44 H44B 110.9 . . ?
H44A C44 H44B 108.9 . . ?
C46 C45 C44 105.6(4) . . ?
C46 C45 H45A 110.6 . . ?
C44 C45 H45A 110.6 . . ?
C46 C45 H45B 110.6 . . ?
C44 C45 H45B 110.6 . . ?
H45A C45 H45B 108.8 . . ?
O1 C46 C45 105.5(4) . . ?
O1 C46 H46A 110.6 . . ?
C45 C46 H46A 110.6 . . ?
O1 C46 H46B 110.6 . . ?
C45 C46 H46B 110.6 . . ?
H46A C46 H46B 108.8 . . ?
O3 C51 C52 105.9(7) . . ?
O3 C51 H51A 110.6 . . ?
C52 C51 H51A 110.6 . . ?
O3 C51 H51B 110.6 . . ?
C52 C51 H51B 110.6 . . ?
H51A C51 H51B 108.7 . . ?
C53 C52 C51 107.5(8) . . ?
C53 C52 H52A 110.2 . . ?
C51 C52 H52A 110.2 . . ?
C53 C52 H52B 110.2 . . ?
C51 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
C52 C53 C54 106.4(7) . . ?
C52 C53 H53A 110.5 . . ?
C54 C53 H53A 110.5 . . ?
C52 C53 H53B 110.5 . . ?
C54 C53 H53B 110.5 . . ?
H53A C53 H53B 108.6 . . ?
O3 C54 C53 107.1(7) . . ?
O3 C54 H54A 110.3 . . ?
C53 C54 H54A 110.3 . . ?
O3 C54 H54B 110.3 . . ?
C53 C54 H54B 110.3 . . ?
H54A C54 H54B 108.6 . . ?
C55' C55 C56 151(10) 2_667 2_667 ?
C55' C55 C56' 158(10) 2_667 . ?
C56 C55 C56' 7(7) 2_667 . ?
C55' C55 C57 56(10) 2_667 . ?
C56 C55 C57 118(8) 2_667 . ?
C56' C55 C57 120.0 . . ?
C55' C55 C57' 46(10) 2_667 2_667 ?
C56 C55 C57' 126(10) 2_667 2_667 ?
C56' C55 C57' 129(5) . 2_667 ?
C57 C55 C57' 10(5) . 2_667 ?
C55' C55 H55A 68.1 2_667 . ?
C56 C55 H55A 122.1 2_667 . ?
C56' C55 H55A 120.3 . . ?
C57 C55 H55A 119.7 . . ?
C57' C55 H55A 110.3 2_667 . ?
C56 C56' C57 97(10) 2_667 2_667 ?
C56 C56' C57' 111(10) 2_667 . ?
C57 C56' C57' 14(3) 2_667 . ?
C56 C56' C55 22(10) 2_667 . ?
C57 C56' C55 107(2) 2_667 . ?
C57' C56' C55 120.0 . . ?
C56 C56' C55' 18(10) 2_667 2_667 ?
C57 C56' C55' 105(7) 2_667 2_667 ?
C57' C56' C55' 119(6) . 2_667 ?
C55 C56' C55' 4(5) . 2_667 ?
C56 C56' H56A 124.1 2_667 . ?
C57 C56' H56A 133.1 2_667 . ?
C57' C56' H56A 120.0 . . ?
C55 C56' H56A 120.0 . . ?
C55' C56' H56A 121.2 2_667 . ?
C57 C57' C58 157(10) 2_667 2_667 ?
C57 C57' C55' 56(10) 2_667 . ?
C58 C57' C55' 123(4) 2_667 . ?
C57 C57' C56' 69(10) 2_667 . ?
C58 C57' C56' 117(4) 2_667 . ?
C55' C57' C56' 120.00(6) . . ?
C57 C57' C56 56(10) 2_667 2_667 ?
C58 C57' C56 128(8) 2_667 2_667 ?
C55' C57' C56 109(4) . 2_667 ?
C56' C57' C56 12(4) . 2_667 ?
C57 C57' C55 46(10) 2_667 2_667 ?
C58 C57' C55 132(8) 2_667 2_667 ?
C55' C57' C55 10(4) . 2_667 ?
C56' C57' C55 111(4) . 2_667 ?
C56 C57' C55 99(3) 2_667 2_667 ?
C57 C57' H57A 158.0 2_667 . ?
C58 C57' H57A 3.4 2_667 . ?
C55' C57' H57A 120.0 . . ?
C56' C57' H57A 120.0 . . ?
C56 C57' H57A 131.0 2_667 . ?
C55 C57' H57A 129.2 2_667 . ?
C55 C55' C57 111(10) 2_667 2_667 ?
C55 C55' C57' 124(10) 2_667 . ?
C57 C55' C57' 14(4) 2_667 . ?
C55 C55' C56 22(10) 2_667 . ?
C57 C55' C56 108(4) 2_667 . ?
C57' C55' C56 120.00(8) . . ?
C55 C55' C56' 18(10) 2_667 2_667 ?
C57 C55' C56' 108(9) 2_667 2_667 ?
C57' C55' C56' 121(6) . 2_667 ?
C56 C55' C56' 4(5) . 2_667 ?
C55 C55' H55B 111.5 2_667 . ?
C57 C55' H55B 132.0 2_667 . ?
C57' C55' H55B 120.0 . . ?
C56 C55' H55B 120.0 . . ?
C56' C55' H55B 118.6 2_667 . ?
C56' C56 C55 151(10) 2_667 2_667 ?
C56' C56 C57 69(10) 2_667 . ?
C55 C56 C57 122(8) 2_667 . ?
C56' C56 C55' 158(10) 2_667 . ?
C55 C56 C55' 7(7) 2_667 . ?
C57 C56 C55' 120.0 . . ?
C56' C56 C57' 56(10) 2_667 2_667 ?
C55 C56 C57' 132(10) 2_667 2_667 ?
C57 C56 C57' 12(4) . 2_667 ?
C55' C56 C57' 131(4) . 2_667 ?
C56' C56 H56B 55.9 2_667 . ?
C55 C56 H56B 117.7 2_667 . ?
C57 C56 H56B 120.0 . . ?
C55' C56 H56B 120.0 . . ?
C57' C56 H56B 108.8 2_667 . ?
C57' C57 C55' 111(10) 2_667 2_667 ?
C57' C57 C56' 97(10) 2_667 2_667 ?
C55' C57 C56' 144(7) 2_667 2_667 ?
C57' C57 C56 111(10) 2_667 . ?
C55' C57 C56 132(4) 2_667 . ?
C56' C57 C56 14(3) 2_667 . ?
C57' C57 C55 124(10) 2_667 . ?
C55' C57 C55 14(4) 2_667 . ?
C56' C57 C55 133(3) 2_667 . ?
C56 C57 C55 120.0 . . ?
C57' C57 C58 18(10) 2_667 . ?
C55' C57 C58 111(6) 2_667 . ?
C56' C57 C58 103(5) 2_667 . ?
C56 C57 C58 116(3) . . ?
C55 C57 C58 124(3) . . ?
C57' C58 C57 5(6) 2_667 . ?
C57' C58 H58A 109.5 2_667 . ?
C57 C58 H58A 110.6 . . ?
C57' C58 H58B 109.5 2_667 . ?
C57 C58 H58B 113.1 . . ?
H58A C58 H58B 109.5 . . ?
C57' C58 H58C 109.5 2_667 . ?
C57 C58 H58C 104.6 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C64 120.0 . . ?
C60 C59 H59 120.0 . . ?
C64 C59 H59 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 C65 120.1(4) . . ?
C59 C64 C65 119.9(4) . . ?
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 . . ?
C7 N1 N2 113.5(4) . . ?
C7 N1 Pr1 172.2(3) . . ?
N2 N1 Pr1 73.8(2) . . ?
C8 N2 N1 112.6(4) . . ?
C8 N2 Pr1 172.6(3) . . ?
N1 N2 Pr1 74.4(2) . . ?
C21 N3 N4 113.3(3) . . ?
C21 N3 Pr1 169.7(3) . . ?
N4 N3 Pr1 76.7(2) . . ?
C22 N4 N3 112.5(3) . . ?
C22 N4 Pr1 175.2(3) . . ?
N3 N4 Pr1 71.7(2) . . ?
C36 N5 N6 112.9(4) . . ?
C36 N5 Pr1 176.1(3) . . ?
N6 N5 Pr1 70.8(2) . . ?
C35 N6 N5 112.9(3) . . ?
C35 N6 Pr1 169.2(3) . . ?
N5 N6 Pr1 77.9(2) . . ?
C46 O1 C43 104.7(4) . . ?
C46 O1 Pr1 124.5(3) . . ?
C43 O1 Pr1 126.1(3) . . ?
C47 O2 C50' 105.9(9) . . ?
C47 O2 C50 104.8(11) . . ?
C50' O2 C50 6(2) . . ?
C47 O2 C47' 23.7(12) . . ?
C50' O2 C47' 109.4(13) . . ?
C50 O2 C47' 110.9(11) . . ?
C47 O2 Pr1 128.3(6) . . ?
C50' O2 Pr1 125.8(8) . . ?
C50 O2 Pr1 126.4(7) . . ?
C47' O2 Pr1 120.6(7) . . ?
C54 O3 C51 109.3(5) . . ?
C54 O3 Pr1 126.0(4) . . ?
C51 O3 Pr1 123.2(3) . . ?
C8 P1 C7 87.0(2) . . ?
C21 P2 C22 86.7(2) . . ?
C35 P3 C36 86.4(2) . . ?
N6 Pr1 N3 146.43(12) . . ?
N6 Pr1 N2 128.22(12) . . ?
N3 Pr1 N2 82.10(12) . . ?
N6 Pr1 N1 99.95(12) . . ?
N3 Pr1 N1 112.72(12) . . ?
N2 Pr1 N1 31.82(12) . . ?
N6 Pr1 O3 113.80(12) . . ?
N3 Pr1 O3 79.56(11) . . ?
N2 Pr1 O3 83.98(12) . . ?
N1 Pr1 O3 81.79(12) . . ?
N6 Pr1 N4 120.79(11) . . ?
N3 Pr1 N4 31.59(11) . . ?
N2 Pr1 N4 93.52(11) . . ?
N1 Pr1 N4 124.27(12) . . ?
O3 Pr1 N4 110.01(11) . . ?
N6 Pr1 O1 76.19(11) . . ?
N3 Pr1 O1 104.04(10) . . ?
N2 Pr1 O1 73.70(11) . . ?
N1 Pr1 O1 75.38(11) . . ?
O3 Pr1 O1 156.50(12) . . ?
N4 Pr1 O1 79.21(10) . . ?
N6 Pr1 N5 31.32(11) . . ?
N3 Pr1 N5 150.40(12) . . ?
N2 Pr1 N5 120.10(12) . . ?
N1 Pr1 N5 88.39(12) . . ?
O3 Pr1 N5 83.47(11) . . ?
N4 Pr1 N5 145.38(11) . . ?
O1 Pr1 N5 101.20(10) . . ?
N6 Pr1 O2 73.17(11) . . ?
N3 Pr1 O2 78.28(10) . . ?
N2 Pr1 O2 158.40(11) . . ?
N1 Pr1 O2 159.64(12) . . ?
O3 Pr1 O2 83.64(12) . . ?
N4 Pr1 O2 74.28(10) . . ?
O1 Pr1 O2 119.86(11) . . ?
N5 Pr1 O2 75.86(10) . . ?
O2 C47 C48 112.5(10) . . ?
O2 C47 H47A 109.1 . . ?
C48 C47 H47A 109.1 . . ?
O2 C47 H47B 109.1 . . ?
C48 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 C49 101.8(11) . . ?
C47 C48 H48A 111.4 . . ?
C49 C48 H48A 111.4 . . ?
C47 C48 H48B 111.4 . . ?
C49 C48 H48B 111.4 . . ?
H48A C48 H48B 109.3 . . ?
C50 C49 C48 103.9(13) . . ?
C50 C49 H49A 111.0 . . ?
C48 C49 H49A 111.0 . . ?
C50 C49 H49B 111.0 . . ?
C48 C49 H49B 111.0 . . ?
H49A C49 H49B 109.0 . . ?
O2 C50 C49 106.1(11) . . ?
O2 C50 H50A 110.5 . . ?
C49 C50 H50A 110.5 . . ?
O2 C50 H50B 110.5 . . ?
C49 C50 H50B 110.5 . . ?
H50A C50 H50B 108.7 . . ?
O2 C47' C48' 101.8(12) . . ?
O2 C47' H47C 111.4 . . ?
C48' C47' H47C 111.4 . . ?
O2 C47' H47D 111.4 . . ?
C48' C47' H47D 111.4 . . ?
H47C C47' H47D 109.3 . . ?
C48' C49' C50' 94.8(18) . . ?
C48' C49' H49C 112.8 . . ?
C50' C49' H49C 112.8 . . ?
C48' C49' H49D 112.8 . . ?
C50' C49' H49D 112.8 . . ?
H49C C49' H49D 110.2 . . ?
O2 C50' C49' 105.4(12) . . ?
O2 C50' H50C 110.7 . . ?
C49' C50' H50C 110.7 . . ?
O2 C50' H50D 110.7 . . ?
C49' C50' H50D 110.7 . . ?
H50C C50' H50D 108.8 . . ?
C47' C48' C49' 109.2(14) . . ?
C47' C48' H48C 109.8 . . ?
C49' C48' H48C 109.8 . . ?
C47' C48' H48D 109.8 . . ?
C49' C48' H48D 109.8 . . ?
H48C C48' H48D 108.3 . . ?

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
C6 C1 C2 C3 0.6(9) . . . . ?
C1 C2 C3 C4 -0.2(10) . . . . ?
C2 C3 C4 C5 -0.6(12) . . . . ?
C3 C4 C5 C6 0.9(11) . . . . ?
C2 C1 C6 C5 -0.3(8) . . . . ?
C2 C1 C6 C7 177.1(5) . . . . ?
C4 C5 C6 C1 -0.4(9) . . . . ?
C4 C5 C6 C7 -177.9(6) . . . . ?
C1 C6 C7 N1 12.9(7) . . . . ?
C5 C6 C7 N1 -169.7(5) . . . . ?
C1 C6 C7 P1 -166.5(4) . . . . ?
C5 C6 C7 P1 10.8(7) . . . . ?
N2 C8 C9 C14 15.2(7) . . . . ?
P1 C8 C9 C14 -162.3(4) . . . . ?
N2 C8 C9 C10 -166.2(5) . . . . ?
P1 C8 C9 C10 16.4(7) . . . . ?
C14 C9 C10 C11 -0.7(9) . . . . ?
C8 C9 C10 C11 -179.4(6) . . . . ?
C9 C10 C11 C12 -0.5(12) . . . . ?
C10 C11 C12 C13 1.1(12) . . . . ?
C11 C12 C13 C14 -0.5(10) . . . . ?
C10 C9 C14 C13 1.3(8) . . . . ?
C8 C9 C14 C13 179.9(5) . . . . ?
C12 C13 C14 C9 -0.7(8) . . . . ?
C20 C15 C16 C17 1.0(10) . . . . ?
C15 C16 C17 C18 -1.9(11) . . . . ?
C16 C17 C18 C19 2.1(11) . . . . ?
C17 C18 C19 C20 -1.3(11) . . . . ?
C18 C19 C20 C15 0.3(9) . . . . ?
C18 C19 C20 C21 177.5(6) . . . . ?
C16 C15 C20 C19 -0.2(8) . . . . ?
C16 C15 C20 C21 -177.4(5) . . . . ?
C19 C20 C21 N3 135.8(5) . . . . ?
C15 C20 C21 N3 -47.1(7) . . . . ?
C19 C20 C21 P2 -47.8(7) . . . . ?
C15 C20 C21 P2 129.3(5) . . . . ?
N4 C22 C23 C28 1.0(7) . . . . ?
P2 C22 C23 C28 -179.0(4) . . . . ?
N4 C22 C23 C24 178.6(5) . . . . ?
P2 C22 C23 C24 -1.4(7) . . . . ?
C28 C23 C24 C25 2.9(10) . . . . ?
C22 C23 C24 C25 -174.9(6) . . . . ?
C23 C24 C25 C26 -2.2(12) . . . . ?
C24 C25 C26 C27 1.4(12) . . . . ?
C25 C26 C27 C28 -1.3(11) . . . . ?
C24 C23 C28 C27 -2.9(9) . . . . ?
C22 C23 C28 C27 174.8(5) . . . . ?
C26 C27 C28 C23 2.2(10) . . . . ?
C34 C29 C30 C31 -0.1(11) . . . . ?
C29 C30 C31 C32 -0.6(12) . . . . ?
C30 C31 C32 C33 1.4(12) . . . . ?
C31 C32 C33 C34 -1.3(11) . . . . ?
C30 C29 C34 C33 0.2(10) . . . . ?
C30 C29 C34 C35 179.9(6) . . . . ?
C32 C33 C34 C29 0.5(10) . . . . ?
C32 C33 C34 C35 -179.2(6) . . . . ?
C29 C34 C35 N6 29.1(7) . . . . ?
C33 C34 C35 N6 -151.3(5) . . . . ?
C29 C34 C35 P3 -147.3(5) . . . . ?
C33 C34 C35 P3 32.4(7) . . . . ?
N5 C36 C37 C38 175.8(5) . . . . ?
P3 C36 C37 C38 -4.9(7) . . . . ?
N5 C36 C37 C42 -4.5(8) . . . . ?
P3 C36 C37 C42 174.7(5) . . . . ?
C42 C37 C38 C39 0.1(10) . . . . ?
C36 C37 C38 C39 179.8(6) . . . . ?
C37 C38 C39 C40 -0.5(13) . . . . ?
C38 C39 C40 C41 0.4(14) . . . . ?
C39 C40 C41 C42 0.2(14) . . . . ?
C38 C37 C42 C41 0.4(10) . . . . ?
C36 C37 C42 C41 -179.2(6) . . . . ?
C40 C41 C42 C37 -0.6(13) . . . . ?
O1 C43 C44 C45 24.7(6) . . . . ?
C43 C44 C45 C46 -2.5(7) . . . . ?
C44 C45 C46 O1 -20.5(7) . . . . ?
O3 C51 C52 C53 13.5(12) . . . . ?
C51 C52 C53 C54 -19.8(13) . . . . ?
C52 C53 C54 O3 18.7(11) . . . . ?
C55' C55 C56' C56 0(11) 2_667 . . 2_667 ?
C57 C55 C56' C56 73(68) . . . 2_667 ?
C57' C55 C56' C56 67(66) 2_667 . . 2_667 ?
C55' C55 C56' C57 -67(71) 2_667 . . 2_667 ?
C56 C55 C56' C57 -67(67) 2_667 . . 2_667 ?
C57 C55 C56' C57 6(6) . . . 2_667 ?
C57' C55 C56' C57 0.0(17) 2_667 . . 2_667 ?
C55' C55 C56' C57' -73(73) 2_667 . . . ?
C56 C55 C56' C57' -73(69) 2_667 . . . ?
C57 C55 C56' C57' 0.0 . . . . ?
C57' C55 C56' C57' -6(6) 2_667 . . . ?
C56 C55 C56' C55' 0(11) 2_667 . . 2_667 ?
C57 C55 C56' C55' 73(72) . . . 2_667 ?
C57' C55 C56' C55' 67(70) 2_667 . . 2_667 ?
C56 C56' C57' C57 0(3) 2_667 . . 2_667 ?
C55 C56' C57' C57 23(21) . . . 2_667 ?
C55' C56' C57' C57 18(17) 2_667 . . 2_667 ?
C56 C56' C57' C58 155(25) 2_667 . . 2_667 ?
C57 C56' C57' C58 155(25) 2_667 . . 2_667 ?
C55 C56' C57' C58 178(4) . . . 2_667 ?
C55' C56' C57' C58 173(8) 2_667 . . 2_667 ?
C56 C56' C57' C55' -23(22) 2_667 . . . ?
C57 C56' C57' C55' -23(21) 2_667 . . . ?
C55 C56' C57' C55' 0.0 . . . . ?
C55' C56' C57' C55' -5(5) 2_667 . . . ?
C57 C56' C57' C56 0(3) 2_667 . . 2_667 ?
C55 C56' C57' C56 23(22) . . . 2_667 ?
C55' C56' C57' C56 18(17) 2_667 . . 2_667 ?
C56 C56' C57' C55 -18(17) 2_667 . . 2_667 ?
C57 C56' C57' C55 -18(17) 2_667 . . 2_667 ?
C55 C56' C57' C55 5(5) . . . 2_667 ?
C55' C56' C57' C55 0.0(7) 2_667 . . 2_667 ?
C57 C57' C55' C55 0(3) 2_667 . . 2_667 ?
C58 C57' C55' C55 -152(28) 2_667 . . 2_667 ?
C56' C57' C55' C55 26(25) . . . 2_667 ?
C56 C57' C55' C55 21(21) 2_667 . . 2_667 ?
C58 C57' C55' C57 -152(28) 2_667 . . 2_667 ?
C56' C57' C55' C57 26(24) . . . 2_667 ?
C56 C57' C55' C57 21(20) 2_667 . . 2_667 ?
C55 C57' C55' C57 0(3) 2_667 . . 2_667 ?
C57 C57' C55' C56 -26(24) 2_667 . . . ?
C58 C57' C55' C56 -178(4) 2_667 . . . ?
C56' C57' C55' C56 0.0 . . . . ?
C56 C57' C55' C56 -5(5) 2_667 . . . ?
C55 C57' C55' C56 -26(25) 2_667 . . . ?
C57 C57' C55' C56' -21(20) 2_667 . . 2_667 ?
C58 C57' C55' C56' -173(9) 2_667 . . 2_667 ?
C56' C57' C55' C56' 5(5) . . . 2_667 ?
C56 C57' C55' C56' 0.0(13) 2_667 . . 2_667 ?
C55 C57' C55' C56' -21(21) 2_667 . . 2_667 ?
C55 C55' C56 C56' 0(7) 2_667 . . 2_667 ?
C57 C55' C56 C56' 101(74) 2_667 . . 2_667 ?
C57' C55' C56 C56' 107(73) . . . 2_667 ?
C57 C55' C56 C55 101(71) 2_667 . . 2_667 ?
C57' C55' C56 C55 107(70) . . . 2_667 ?
C56' C55' C56 C55 0(7) 2_667 . . 2_667 ?
C55 C55' C56 C57 -107(70) 2_667 . . . ?
C57 C55' C56 C57 -6(6) 2_667 . . . ?
C57' C55' C56 C57 0.0 . . . . ?
C56' C55' C56 C57 -107(73) 2_667 . . . ?
C55 C55' C56 C57' -101(71) 2_667 . . 2_667 ?
C57 C55' C56 C57' 0.0(18) 2_667 . . 2_667 ?
C57' C55' C56 C57' 6(7) . . . 2_667 ?
C56' C55' C56 C57' -101(74) 2_667 . . 2_667 ?
C56' C56 C57 C57' 0(3) 2_667 . . 2_667 ?
C55 C56 C57 C57' 150(31) 2_667 . . 2_667 ?
C55' C56 C57 C57' 157(24) . . . 2_667 ?
C56' C56 C57 C55' -150(31) 2_667 . . 2_667 ?
C55 C56 C57 C55' 0.0(11) 2_667 . . 2_667 ?
C55' C56 C57 C55' 8(8) . . . 2_667 ?
C57' C56 C57 C55' -150(31) 2_667 . . 2_667 ?
C55 C56 C57 C56' 150(30) 2_667 . . 2_667 ?
C55' C56 C57 C56' 157(23) . . . 2_667 ?
C57' C56 C57 C56' 0(3) 2_667 . . 2_667 ?
C56' C56 C57 C55 -157(23) 2_667 . . . ?
C55 C56 C57 C55 -8(8) 2_667 . . . ?
C55' C56 C57 C55 0.0 . . . . ?
C57' C56 C57 C55 -157(24) 2_667 . . . ?
C56' C56 C57 C58 19(20) 2_667 . . . ?
C55 C56 C57 C58 169(10) 2_667 . . . ?
C55' C56 C57 C58 176(3) . . . . ?
C57' C56 C57 C58 19(21) 2_667 . . . ?
C55' C55 C57 C57' 0(4) 2_667 . . 2_667 ?
C56 C55 C57 C57' -147(34) 2_667 . . 2_667 ?
C56' C55 C57 C57' -154(27) . . . 2_667 ?
C56 C55 C57 C55' -147(33) 2_667 . . 2_667 ?
C56' C55 C57 C55' -154(26) . . . 2_667 ?
C57' C55 C57 C55' 0(4) 2_667 . . 2_667 ?
C55' C55 C57 C56' 147(33) 2_667 . . 2_667 ?
C56 C55 C57 C56' 0.0(19) 2_667 . . 2_667 ?
C56' C55 C57 C56' -8(8) . . . 2_667 ?
C57' C55 C57 C56' 147(34) 2_667 . . 2_667 ?
C55' C55 C57 C56 154(26) 2_667 . . . ?
C56 C55 C57 C56 8(7) 2_667 . . . ?
C56' C55 C57 C56 0.0 . . . . ?
C57' C55 C57 C56 154(27) 2_667 . . . ?
C55' C55 C57 C58 -22(24) 2_667 . . . ?
C56 C55 C57 C58 -169(10) 2_667 . . . ?
C56' C55 C57 C58 -176(3) . . . . ?
C57' C55 C57 C58 -22(24) 2_667 . . . ?
C55' C57 C58 C57' 92(82) 2_667 . . 2_667 ?
C56' C57 C58 C57' -74(80) 2_667 . . 2_667 ?
C56 C57 C58 C57' -79(82) . . . 2_667 ?
C55 C57 C58 C57' 98(82) . . . 2_667 ?
C64 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C59 0.0 . . . . ?
C62 C63 C64 C65 -179.98(9) . . . . ?
C60 C59 C64 C63 0.0 . . . . ?
C60 C59 C64 C65 179.98(9) . . . . ?
C6 C7 N1 N2 179.9(4) . . . . ?
P1 C7 N1 N2 -0.6(5) . . . . ?
C6 C7 N1 Pr1 20(3) . . . . ?
P1 C7 N1 Pr1 -160(2) . . . . ?
C9 C8 N2 N1 -177.8(4) . . . . ?
P1 C8 N2 N1 0.0(5) . . . . ?
C9 C8 N2 Pr1 -16(3) . . . . ?
P1 C8 N2 Pr1 161(2) . . . . ?
C7 N1 N2 C8 0.4(5) . . . . ?
Pr1 N1 N2 C8 177.6(4) . . . . ?
C7 N1 N2 Pr1 -177.2(4) . . . . ?
C20 C21 N3 N4 176.7(4) . . . . ?
P2 C21 N3 N4 -0.1(5) . . . . ?
C20 C21 N3 Pr1 -16(2) . . . . ?
P2 C21 N3 Pr1 166.7(15) . . . . ?
C23 C22 N4 N3 179.7(4) . . . . ?
P2 C22 N4 N3 -0.2(5) . . . . ?
C23 C22 N4 Pr1 31(4) . . . . ?
P2 C22 N4 Pr1 -149(3) . . . . ?
C21 N3 N4 C22 0.2(5) . . . . ?
Pr1 N3 N4 C22 -177.4(3) . . . . ?
C21 N3 N4 Pr1 177.6(3) . . . . ?
C37 C36 N5 N6 178.9(4) . . . . ?
P3 C36 N5 N6 -0.5(5) . . . . ?
C37 C36 N5 Pr1 18(5) . . . . ?
P3 C36 N5 Pr1 -161(4) . . . . ?
C34 C35 N6 N5 -176.5(4) . . . . ?
P3 C35 N6 N5 0.4(5) . . . . ?
C34 C35 N6 Pr1 -3.1(19) . . . . ?
P3 C35 N6 Pr1 173.7(14) . . . . ?
C36 N5 N6 C35 0.1(5) . . . . ?
Pr1 N5 N6 C35 178.7(4) . . . . ?
C36 N5 N6 Pr1 -178.6(3) . . . . ?
C45 C46 O1 C43 36.6(6) . . . . ?
C45 C46 O1 Pr1 -166.3(4) . . . . ?
C44 C43 O1 C46 -38.3(5) . . . . ?
C44 C43 O1 Pr1 165.1(3) . . . . ?
C53 C54 O3 C51 -10.4(8) . . . . ?
C53 C54 O3 Pr1 -176.7(5) . . . . ?
C52 C51 O3 C54 -1.7(9) . . . . ?
C52 C51 O3 Pr1 165.1(6) . . . . ?
N2 C8 P1 C7 -0.2(4) . . . . ?
C9 C8 P1 C7 177.4(4) . . . . ?
N1 C7 P1 C8 0.4(4) . . . . ?
C6 C7 P1 C8 179.9(4) . . . . ?
N3 C21 P2 C22 0.0(4) . . . . ?
C20 C21 P2 C22 -176.6(4) . . . . ?
N4 C22 P2 C21 0.2(4) . . . . ?
C23 C22 P2 C21 -179.8(4) . . . . ?
N6 C35 P3 C36 -0.5(4) . . . . ?
C34 C35 P3 C36 176.0(5) . . . . ?
N5 C36 P3 C35 0.5(4) . . . . ?
C37 C36 P3 C35 -178.8(4) . . . . ?
C35 N6 Pr1 N3 -50.5(17) . . . . ?
N5 N6 Pr1 N3 123.3(3) . . . . ?
C35 N6 Pr1 N2 100.1(17) . . . . ?
N5 N6 Pr1 N2 -86.2(2) . . . . ?
C35 N6 Pr1 N1 116.3(17) . . . . ?
N5 N6 Pr1 N1 -69.9(2) . . . . ?
C35 N6 Pr1 O3 -158.3(16) . . . . ?
N5 N6 Pr1 O3 15.4(3) . . . . ?
C35 N6 Pr1 N4 -24.0(17) . . . . ?
N5 N6 Pr1 N4 149.7(2) . . . . ?
C35 N6 Pr1 O1 44.2(17) . . . . ?
N5 N6 Pr1 O1 -142.1(2) . . . . ?
C35 N6 Pr1 N5 -173.7(18) . . . . ?
C35 N6 Pr1 O2 -83.4(17) . . . . ?
N5 N6 Pr1 O2 90.4(2) . . . . ?
C21 N3 Pr1 N6 -120.7(17) . . . . ?
N4 N3 Pr1 N6 46.9(3) . . . . ?
C21 N3 Pr1 N2 82.3(17) . . . . ?
N4 N3 Pr1 N2 -110.1(2) . . . . ?
C21 N3 Pr1 N1 73.4(17) . . . . ?
N4 N3 Pr1 N1 -119.0(2) . . . . ?
C21 N3 Pr1 O3 -3.0(17) . . . . ?
N4 N3 Pr1 O3 164.6(2) . . . . ?
C21 N3 Pr1 N4 -167.6(18) . . . . ?
C21 N3 Pr1 O1 153.2(17) . . . . ?
N4 N3 Pr1 O1 -39.2(2) . . . . ?
C21 N3 Pr1 N5 -59.0(18) . . . . ?
N4 N3 Pr1 N5 108.5(3) . . . . ?
C21 N3 Pr1 O2 -88.6(17) . . . . ?
N4 N3 Pr1 O2 79.0(2) . . . . ?
C8 N2 Pr1 N6 -131(2) . . . . ?
N1 N2 Pr1 N6 31.6(3) . . . . ?
C8 N2 Pr1 N3 33(2) . . . . ?
N1 N2 Pr1 N3 -164.4(2) . . . . ?
C8 N2 Pr1 N1 -162(3) . . . . ?
C8 N2 Pr1 O3 114(2) . . . . ?
N1 N2 Pr1 O3 -84.1(2) . . . . ?
C8 N2 Pr1 N4 4(2) . . . . ?
N1 N2 Pr1 N4 166.1(2) . . . . ?
C8 N2 Pr1 O1 -74(2) . . . . ?
N1 N2 Pr1 O1 88.4(2) . . . . ?
C8 N2 Pr1 N5 -167(2) . . . . ?
N1 N2 Pr1 N5 -5.3(3) . . . . ?
C8 N2 Pr1 O2 58(3) . . . . ?
N1 N2 Pr1 O2 -139.5(3) . . . . ?
C7 N1 Pr1 N6 5(2) . . . . ?
N2 N1 Pr1 N6 -155.3(2) . . . . ?
C7 N1 Pr1 N3 177(2) . . . . ?
N2 N1 Pr1 N3 16.8(3) . . . . ?
C7 N1 Pr1 N2 161(2) . . . . ?
C7 N1 Pr1 O3 -108(2) . . . . ?
N2 N1 Pr1 O3 91.8(2) . . . . ?
C7 N1 Pr1 N4 144(2) . . . . ?
N2 N1 Pr1 N4 -16.9(3) . . . . ?
C7 N1 Pr1 O1 78(2) . . . . ?
N2 N1 Pr1 O1 -82.5(2) . . . . ?
C7 N1 Pr1 N5 -24(2) . . . . ?
N2 N1 Pr1 N5 175.4(2) . . . . ?
C7 N1 Pr1 O2 -63(2) . . . . ?
N2 N1 Pr1 O2 136.5(3) . . . . ?
C54 O3 Pr1 N6 -109.1(5) . . . . ?
C51 O3 Pr1 N6 86.4(5) . . . . ?
C54 O3 Pr1 N3 103.3(5) . . . . ?
C51 O3 Pr1 N3 -61.2(5) . . . . ?
C54 O3 Pr1 N2 20.2(5) . . . . ?
C51 O3 Pr1 N2 -144.3(5) . . . . ?
C54 O3 Pr1 N1 -11.8(5) . . . . ?
C51 O3 Pr1 N1 -176.3(5) . . . . ?
C54 O3 Pr1 N4 111.8(5) . . . . ?
C51 O3 Pr1 N4 -52.7(5) . . . . ?
C54 O3 Pr1 O1 2.1(6) . . . . ?
C51 O3 Pr1 O1 -162.5(4) . . . . ?
C54 O3 Pr1 N5 -101.1(5) . . . . ?
C51 O3 Pr1 N5 94.4(5) . . . . ?
C54 O3 Pr1 O2 -177.5(5) . . . . ?
C51 O3 Pr1 O2 18.0(4) . . . . ?
C22 N4 Pr1 N6 -2(4) . . . . ?
N3 N4 Pr1 N6 -152.0(2) . . . . ?
C22 N4 Pr1 N3 150(4) . . . . ?
C22 N4 Pr1 N2 -141(4) . . . . ?
N3 N4 Pr1 N2 68.7(2) . . . . ?
C22 N4 Pr1 N1 -133(4) . . . . ?
N3 N4 Pr1 N1 77.5(2) . . . . ?
C22 N4 Pr1 O3 134(4) . . . . ?
N3 N4 Pr1 O3 -16.2(2) . . . . ?
C22 N4 Pr1 O1 -69(4) . . . . ?
N3 N4 Pr1 O1 141.4(2) . . . . ?
C22 N4 Pr1 N5 25(4) . . . . ?
N3 N4 Pr1 N5 -124.5(2) . . . . ?
C22 N4 Pr1 O2 57(4) . . . . ?
N3 N4 Pr1 O2 -93.2(2) . . . . ?
C46 O1 Pr1 N6 40.3(4) . . . . ?
C43 O1 Pr1 N6 -167.5(4) . . . . ?
C46 O1 Pr1 N3 -174.4(4) . . . . ?
C43 O1 Pr1 N3 -22.1(4) . . . . ?
C46 O1 Pr1 N2 -97.1(4) . . . . ?
C43 O1 Pr1 N2 55.1(4) . . . . ?
C46 O1 Pr1 N1 -64.1(4) . . . . ?
C43 O1 Pr1 N1 88.1(4) . . . . ?
C46 O1 Pr1 O3 -78.2(5) . . . . ?
C43 O1 Pr1 O3 74.0(5) . . . . ?
C46 O1 Pr1 N4 165.9(4) . . . . ?
C43 O1 Pr1 N4 -41.8(4) . . . . ?
C46 O1 Pr1 N5 21.2(4) . . . . ?
C43 O1 Pr1 N5 173.5(4) . . . . ?
C46 O1 Pr1 O2 101.3(4) . . . . ?
C43 O1 Pr1 O2 -106.5(4) . . . . ?
C36 N5 Pr1 N6 161(5) . . . . ?
C36 N5 Pr1 N3 51(5) . . . . ?
N6 N5 Pr1 N3 -110.6(3) . . . . ?
C36 N5 Pr1 N2 -84(5) . . . . ?
N6 N5 Pr1 N2 115.0(2) . . . . ?
C36 N5 Pr1 N1 -86(5) . . . . ?
N6 N5 Pr1 N1 112.3(2) . . . . ?
C36 N5 Pr1 O3 -5(5) . . . . ?
N6 N5 Pr1 O3 -165.8(2) . . . . ?
C36 N5 Pr1 N4 112(5) . . . . ?
N6 N5 Pr1 N4 -49.7(3) . . . . ?
C36 N5 Pr1 O1 -161(5) . . . . ?
N6 N5 Pr1 O1 37.5(2) . . . . ?
C36 N5 Pr1 O2 81(5) . . . . ?
N6 N5 Pr1 O2 -80.8(2) . . . . ?
C47 O2 Pr1 N6 153.6(13) . . . . ?
C50' O2 Pr1 N6 -28.1(19) . . . . ?
C50 O2 Pr1 N6 -35.3(14) . . . . ?
C47' O2 Pr1 N6 126.3(15) . . . . ?
C47 O2 Pr1 N3 -8.5(13) . . . . ?
C50' O2 Pr1 N3 169.7(19) . . . . ?
C50 O2 Pr1 N3 162.5(14) . . . . ?
C47' O2 Pr1 N3 -35.8(15) . . . . ?
C47 O2 Pr1 N2 -33.7(13) . . . . ?
C50' O2 Pr1 N2 144.5(18) . . . . ?
C50 O2 Pr1 N2 137.3(14) . . . . ?
C47' O2 Pr1 N2 -61.0(15) . . . . ?
C47 O2 Pr1 N1 -133.6(13) . . . . ?
C50' O2 Pr1 N1 44.6(19) . . . . ?
C50 O2 Pr1 N1 37.4(15) . . . . ?
C47' O2 Pr1 N1 -160.9(15) . . . . ?
C47 O2 Pr1 O3 -89.1(13) . . . . ?
C50' O2 Pr1 O3 89.1(19) . . . . ?
C50 O2 Pr1 O3 81.9(14) . . . . ?
C47' O2 Pr1 O3 -116.4(15) . . . . ?
C47 O2 Pr1 N4 23.8(13) . . . . ?
C50' O2 Pr1 N4 -158.0(19) . . . . ?
C50 O2 Pr1 N4 -165.2(14) . . . . ?
C47' O2 Pr1 N4 -3.5(15) . . . . ?
C47 O2 Pr1 O1 91.1(13) . . . . ?
C50' O2 Pr1 O1 -90.7(19) . . . . ?
C50 O2 Pr1 O1 -97.9(14) . . . . ?
C47' O2 Pr1 O1 63.8(15) . . . . ?
C47 O2 Pr1 N5 -174.0(13) . . . . ?
C50' O2 Pr1 N5 4.3(19) . . . . ?
C50 O2 Pr1 N5 -2.9(14) . . . . ?
C47' O2 Pr1 N5 158.7(15) . . . . ?
C50' O2 C47 C48 8(2) . . . . ?
C50 O2 C47 C48 13.8(19) . . . . ?
C47' O2 C47 C48 -94(3) . . . . ?
Pr1 O2 C47 C48 -173.6(9) . . . . ?
O2 C47 C48 C49 7(2) . . . . ?
C47 C48 C49 C50 -24(3) . . . . ?
C47 O2 C50 C49 -29(3) . . . . ?
C50' O2 C50 C49 72(13) . . . . ?
C47' O2 C50 C49 -5(3) . . . . ?
Pr1 O2 C50 C49 158.1(13) . . . . ?
C48 C49 C50 O2 34(3) . . . . ?
C47 O2 C47' C48' 78(3) . . . . ?
C50' O2 C47' C48' -8(2) . . . . ?
C50 O2 C47' C48' -2(2) . . . . ?
Pr1 O2 C47' C48' -165.9(10) . . . . ?
C47 O2 C50' C49' 9(3) . . . . ?
C50 O2 C50' C49' -72(13) . . . . ?
C47' O2 C50' C49' 33(3) . . . . ?
Pr1 O2 C50' C49' -169.8(16) . . . . ?
C48' C49' C50' O2 -42(4) . . . . ?
O2 C47' C48' C49' -21(2) . . . . ?
C50' C49' C48' C47' 38(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.094
####################################################################### 
# 
# 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_150104-1b
_database_code_depnum_ccdc_archive 'CCDC 1420411'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H88 K N8 O6 P4 Sm'
_chemical_formula_weight         1570.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

loop_
_symmetry_equiv_pos_as_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                   22.6746(10)
_cell_length_b                   15.0764(5)
_cell_length_c                   24.6405(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.253(5)
_cell_angle_gamma                90.00
_cell_volume                     8086.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    10149
_cell_measurement_theta_min      3.1830
_cell_measurement_theta_max      29.0730

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3252
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_min  0.20144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0251
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         54563
_diffrn_standards_interval_count 1.0000
_diffrn_standards_interval_time  46.2700
_diffrn_standards_decay_%        none
_diffrn_reflns_number            46231
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.1239
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         25.68
_reflns_number_total             15329
_reflns_number_gt                8963
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0609P)²+20.3187P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15329
_refine_ls_number_parameters     901
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.1963
_refine_ls_wR_factor_gt          0.1627
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.031
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1105(5) 0.4081(7) 0.7218(5) 0.106(4) Uani 1 1 d . . .
H1 H 1.1002 0.3554 0.7365 0.127 Uiso 1 1 calc R . .
C2 C 1.1712(5) 0.4257(9) 0.7269(6) 0.143(6) Uani 1 1 d . . .
H2 H 1.2015 0.3861 0.7457 0.172 Uiso 1 1 calc R . .
C3 C 1.1868(6) 0.5022(9) 0.7040(6) 0.117(4) Uani 1 1 d . . .
H3 H 1.2277 0.5136 0.7060 0.140 Uiso 1 1 calc R . .
C4 C 1.1431(6) 0.5605(8) 0.6788(4) 0.098(4) Uani 1 1 d . . .
H4 H 1.1538 0.6130 0.6642 0.118 Uiso 1 1 calc R . .
C5 C 1.0825(5) 0.5433(7) 0.6744(4) 0.087(3) Uani 1 1 d . . .
H5 H 1.0527 0.5844 0.6569 0.104 Uiso 1 1 calc R . .
C6 C 1.0649(5) 0.4655(5) 0.6957(3) 0.063(2) Uani 1 1 d . . .
C7 C 1.0001(4) 0.4474(5) 0.6925(3) 0.055(2) Uani 1 1 d . . .
C8 C 0.8919(4) 0.4367(6) 0.6837(3) 0.063(2) Uani 1 1 d . . .
C9 C 0.8270(5) 0.4436(7) 0.6782(5) 0.084(3) Uani 1 1 d . . .
C10 C 0.7988(5) 0.3941(9) 0.7098(7) 0.141(6) Uani 1 1 d . . .
H10 H 0.8231 0.3531 0.7343 0.169 Uiso 1 1 calc R . .
C11 C 0.7362(7) 0.3983(10) 0.7092(7) 0.147(5) Uani 1 1 d . . .
H11 H 0.7201 0.3648 0.7334 0.176 Uiso 1 1 calc R . .
C12 C 0.7010(8) 0.4564(11) 0.6698(7) 0.145(6) Uani 1 1 d U . .
H12 H 0.6586 0.4576 0.6635 0.174 Uiso 1 1 calc R . .
C13 C 0.7276(7) 0.5112(12) 0.6404(5) 0.168(8) Uani 1 1 d . . .
H13 H 0.7042 0.5540 0.6167 0.201 Uiso 1 1 calc R . .
C14 C 0.7887(6) 0.5040(10) 0.6454(5) 0.142(6) Uani 1 1 d . . .
H14 H 0.8055 0.5434 0.6247 0.171 Uiso 1 1 calc R . .
C15 C 0.9168(5) 0.4406(7) 0.8376(4) 0.084(3) Uani 1 1 d . . .
H15 H 0.9149 0.4184 0.8019 0.101 Uiso 1 1 calc R . .
C16 C 0.9075(5) 0.5308(7) 0.8442(5) 0.104(4) Uani 1 1 d . . .
H16 H 0.8993 0.5680 0.8129 0.125 Uiso 1 1 calc R . .
C17 C 0.9102(5) 0.5658(8) 0.8971(5) 0.101(4) Uani 1 1 d . . .
H17 H 0.9037 0.6259 0.9017 0.121 Uiso 1 1 calc R . .
C18 C 0.9227(5) 0.5095(9) 0.9412(5) 0.105(4) Uani 1 1 d . . .
H18 H 0.9251 0.5314 0.9771 0.125 Uiso 1 1 calc R . .
C19 C 0.9317(5) 0.4214(8) 0.9349(4) 0.086(3) Uani 1 1 d . . .
H19 H 0.9401 0.3851 0.9666 0.103 Uiso 1 1 calc R . .
C20 C 0.9289(4) 0.3840(6) 0.8833(4) 0.061(2) Uani 1 1 d . . .
C21 C 0.9388(3) 0.2891(5) 0.8773(3) 0.0516(19) Uani 1 1 d . . .
C22 C 0.9553(4) 0.1325(6) 0.8812(3) 0.058(2) Uani 1 1 d . . .
C23 C 0.9666(4) 0.0364(6) 0.8911(4) 0.064(2) Uani 1 1 d . . .
C24 C 0.9474(5) -0.0084(7) 0.9326(4) 0.087(3) Uani 1 1 d . . .
H24 H 0.9268 0.0231 0.9541 0.104 Uiso 1 1 calc R . .
C25 C 0.9578(6) -0.0969(9) 0.9429(5) 0.110(4) Uani 1 1 d . . .
H25 H 0.9455 -0.1242 0.9719 0.132 Uiso 1 1 calc R . .
C26 C 0.9859(7) -0.1448(8) 0.9109(6) 0.115(4) Uani 1 1 d . . .
H26 H 0.9917 -0.2055 0.9169 0.138 Uiso 1 1 calc R . .
C27 C 1.0058(7) -0.1037(8) 0.8696(6) 0.130(5) Uani 1 1 d . . .
H27 H 1.0263 -0.1365 0.8486 0.156 Uiso 1 1 calc R . .
C28 C 0.9957(5) -0.0127(7) 0.8586(5) 0.098(3) Uani 1 1 d . . .
H28 H 1.0083 0.0144 0.8299 0.117 Uiso 1 1 calc R . .
C29 C 1.1039(4) 0.2680(6) 0.9124(3) 0.065(2) Uani 1 1 d . . .
H29 H 1.0654 0.2443 0.8949 0.078 Uiso 1 1 calc R . .
C30 C 1.1159(5) 0.3019(7) 0.9672(4) 0.090(3) Uani 1 1 d . . .
H30 H 1.0861 0.3019 0.9865 0.108 Uiso 1 1 calc R . .
C31 C 1.1742(6) 0.3354(8) 0.9914(4) 0.107(4) Uani 1 1 d . . .
H31 H 1.1832 0.3581 1.0279 0.128 Uiso 1 1 calc R . .
C32 C 1.2190(5) 0.3369(8) 0.9642(5) 0.106(4) Uani 1 1 d . . .
H32 H 1.2576 0.3602 0.9817 0.127 Uiso 1 1 calc R . .
C33 C 1.2055(4) 0.3028(7) 0.9103(4) 0.090(3) Uani 1 1 d . . .
H33 H 1.2357 0.3025 0.8914 0.108 Uiso 1 1 calc R . .
C34 C 1.1482(4) 0.2691(5) 0.8838(3) 0.054(2) Uani 1 1 d . . .
C35 C 1.1350(3) 0.2283(5) 0.8269(3) 0.0454(18) Uani 1 1 d . . .
C36 C 1.1307(3) 0.1619(5) 0.7369(3) 0.0475(18) Uani 1 1 d . . .
C37 C 1.1364(4) 0.1198(6) 0.6844(3) 0.059(2) Uani 1 1 d . . .
C38 C 1.1941(4) 0.1026(7) 0.6791(4) 0.083(3) Uani 1 1 d . . .
H38 H 1.2285 0.1188 0.7081 0.100 Uiso 1 1 calc R . .
C39 C 1.2019(5) 0.0608(8) 0.6304(5) 0.110(4) Uani 1 1 d . . .
H39 H 1.2413 0.0500 0.6274 0.133 Uiso 1 1 calc R . .
C40 C 1.1523(6) 0.0361(9) 0.5880(5) 0.113(4) Uani 1 1 d . . .
H40 H 1.1570 0.0082 0.5558 0.136 Uiso 1 1 calc R . .
C41 C 1.0967(5) 0.0530(9) 0.5936(4) 0.112(4) Uani 1 1 d . . .
H41 H 1.0626 0.0351 0.5649 0.135 Uiso 1 1 calc R . .
C42 C 1.0872(5) 0.0959(7) 0.6402(4) 0.088(3) Uani 1 1 d . . .
H42 H 1.0474 0.1085 0.6415 0.105 Uiso 1 1 calc R . .
C43 C 0.9086(6) 0.3070(7) 0.5618(4) 0.103(4) Uani 1 1 d . . .
H43 H 0.9152 0.3197 0.5999 0.124 Uiso 1 1 calc R . .
C44 C 0.8964(7) 0.3765(8) 0.5229(4) 0.142(6) Uani 1 1 d . . .
H44 H 0.8943 0.4343 0.5354 0.171 Uiso 1 1 calc R . .
C45 C 0.8877(8) 0.3602(9) 0.4669(5) 0.149(6) Uani 1 1 d . . .
H45 H 0.8802 0.4063 0.4408 0.178 Uiso 1 1 calc R . .
C46 C 0.8903(8) 0.2756(9) 0.4505(4) 0.139(6) Uani 1 1 d . . .
H46 H 0.8839 0.2636 0.4123 0.167 Uiso 1 1 calc R . .
C47 C 0.9022(6) 0.2057(8) 0.4884(4) 0.105(4) Uani 1 1 d . . .
H47 H 0.9042 0.1481 0.4754 0.126 Uiso 1 1 calc R . .
C48 C 0.9111(4) 0.2209(6) 0.5454(3) 0.066(2) Uani 1 1 d . . .
C49 C 0.9219(4) 0.1468(5) 0.5866(3) 0.057(2) Uani 1 1 d . . .
C50 C 0.9313(4) 0.0168(5) 0.6428(3) 0.057(2) Uani 1 1 d . . .
C51 C 0.9312(4) -0.0717(5) 0.6699(4) 0.062(2) Uani 1 1 d . . .
C52 C 0.9156(5) -0.0787(6) 0.7195(4) 0.084(3) Uani 1 1 d . . .
H52 H 0.9078 -0.0280 0.7378 0.101 Uiso 1 1 calc R . .
C53 C 0.9114(6) -0.1634(8) 0.7425(6) 0.115(4) Uani 1 1 d . . .
H53 H 0.8995 -0.1692 0.7755 0.138 Uiso 1 1 calc R . .
C54 C 0.9253(7) -0.2369(8) 0.7157(7) 0.125(5) Uani 1 1 d . . .
H54 H 0.9248 -0.2929 0.7315 0.149 Uiso 1 1 calc R . .
C55 C 0.9395(7) -0.2281(8) 0.6664(7) 0.133(5) Uani 1 1 d . . .
H55 H 0.9466 -0.2786 0.6476 0.159 Uiso 1 1 calc R . .
C56 C 0.9437(5) -0.1465(6) 0.6435(5) 0.098(4) Uani 1 1 d . . .
H56 H 0.9551 -0.1419 0.6102 0.118 Uiso 1 1 calc R . .
C57 C 0.8213(5) 0.1562(9) 0.7592(5) 0.115(4) Uani 1 1 d U . .
H57A H 0.8250 0.2025 0.7874 0.138 Uiso 1 1 calc R . .
H57B H 0.8404 0.1031 0.7785 0.138 Uiso 1 1 calc R . .
C58 C 0.7533(7) 0.1378(11) 0.7314(6) 0.165(6) Uani 1 1 d DU . .
H58A H 0.7424 0.0775 0.7383 0.198 Uiso 1 1 calc R . .
H58B H 0.7273 0.1788 0.7444 0.198 Uiso 1 1 calc R . .
C59 C 0.7489(5) 0.1520(11) 0.6711(5) 0.143(6) Uani 1 1 d D . .
H59A H 0.7312 0.1002 0.6493 0.171 Uiso 1 1 calc R . .
H59B H 0.7227 0.2025 0.6568 0.171 Uiso 1 1 calc R . .
C60 C 0.8112(5) 0.1683(10) 0.6658(4) 0.121(5) Uani 1 1 d . . .
H60A H 0.8247 0.1177 0.6480 0.145 Uiso 1 1 calc R . .
H60B H 0.8109 0.2201 0.6424 0.145 Uiso 1 1 calc R . .
C61 C 0.3571(11) 0.4049(16) 0.7025(9) 0.236(6) Uani 1 1 d U . .
H61A H 0.3290 0.4539 0.7011 0.283 Uiso 1 1 calc R . .
H61B H 0.3780 0.4144 0.6736 0.283 Uiso 1 1 calc R . .
C62 C 0.3991(10) 0.4020(15) 0.7545(8) 0.237(5) Uani 1 1 d DU . .
H62A H 0.4040 0.4602 0.7720 0.284 Uiso 1 1 calc R . .
H62B H 0.4387 0.3823 0.7513 0.284 Uiso 1 1 calc R . .
C63 C 0.3738(10) 0.3370(15) 0.7888(8) 0.237(5) Uani 1 1 d DU . .
H63A H 0.4055 0.2983 0.8112 0.284 Uiso 1 1 calc R . .
H63B H 0.3531 0.3667 0.8131 0.284 Uiso 1 1 calc R . .
C64 C 0.3326(11) 0.2915(15) 0.7446(9) 0.237(6) Uani 1 1 d U . .
H64A H 0.3468 0.2309 0.7439 0.284 Uiso 1 1 calc R . .
H64B H 0.2928 0.2894 0.7520 0.284 Uiso 1 1 calc R . .
C70 C 0.2510(11) 0.097(2) 0.4091(12) 0.217(12) Uani 1 1 d . . .
H70A H 0.2174 0.0620 0.3856 0.260 Uiso 1 1 calc R . .
H70B H 0.2890 0.0651 0.4121 0.260 Uiso 1 1 calc R . .
C71 C 0.2530(13) 0.181(2) 0.3839(10) 0.228(14) Uani 1 1 d D . .
H71A H 0.2144 0.1951 0.3560 0.274 Uiso 1 1 calc R . .
H71B H 0.2862 0.1850 0.3664 0.274 Uiso 1 1 calc R . .
C72 C 0.2640(11) 0.2416(14) 0.4348(11) 0.209(10) Uani 1 1 d D . .
H72A H 0.3046 0.2680 0.4427 0.251 Uiso 1 1 calc R . .
H72B H 0.2339 0.2890 0.4274 0.251 Uiso 1 1 calc R . .
C73 C 0.1173(10) 0.2920(19) 0.4967(10) 0.287(15) Uani 1 1 d D . .
H73A H 0.1131 0.2293 0.4875 0.345 Uiso 1 1 calc R . .
H73B H 0.1352 0.3206 0.4698 0.345 Uiso 1 1 calc R . .
C74 C 0.0548(8) 0.330(2) 0.4906(9) 0.336(16) Uani 1 1 d DU . .
H74A H 0.0236 0.2846 0.4827 0.403 Uiso 1 1 calc R . .
H74B H 0.0445 0.3745 0.4607 0.403 Uiso 1 1 calc R . .
C75 C 0.0620(9) 0.3723(19) 0.5482(11) 0.309(16) Uani 1 1 d DU . .
H75A H 0.0668 0.4361 0.5471 0.371 Uiso 1 1 calc R . .
H75B H 0.0276 0.3583 0.5628 0.371 Uiso 1 1 calc R . .
C76 C 0.1206(11) 0.3272(17) 0.5819(8) 0.254(12) Uani 1 1 d D . .
H76A H 0.1436 0.3678 0.6106 0.304 Uiso 1 1 calc R . .
H76B H 0.1101 0.2757 0.6009 0.304 Uiso 1 1 calc R . .
C77 C 0.2561(11) 0.4903(16) 0.5495(11) 0.244(12) Uani 1 1 d . . .
H77A H 0.2148 0.4783 0.5259 0.293 Uiso 1 1 calc R . .
H77B H 0.2535 0.4979 0.5878 0.293 Uiso 1 1 calc R . .
C78 C 0.2747(12) 0.5695(9) 0.5322(12) 0.249(12) Uani 1 1 d D . .
H78A H 0.2727 0.6171 0.5581 0.299 Uiso 1 1 calc R . .
H78B H 0.2501 0.5852 0.4945 0.299 Uiso 1 1 calc R . .
C79 C 0.3394(13) 0.5493(13) 0.5334(11) 0.252(13) Uani 1 1 d D . .
H79A H 0.3494 0.5744 0.5008 0.302 Uiso 1 1 calc R . .
H79B H 0.3680 0.5717 0.5676 0.302 Uiso 1 1 calc R . .
C80 C 0.3401(10) 0.4542(17) 0.5319(10) 0.228(11) Uani 1 1 d . . .
H80A H 0.3378 0.4350 0.4937 0.274 Uiso 1 1 calc R . .
H80B H 0.3788 0.4332 0.5566 0.274 Uiso 1 1 calc R . .
K1 K 0.2708(2) 0.2601(3) 0.58737(15) 0.1713(16) Uani 1 1 d . . .
N1 N 1.0749(3) 0.1808(4) 0.7425(2) 0.0416(14) Uani 1 1 d . . .
N2 N 1.0797(3) 0.2201(3) 0.7915(2) 0.0468(15) Uani 1 1 d . . .
N3 N 0.9839(3) 0.3702(4) 0.7091(2) 0.0477(15) Uani 1 1 d . . .
N4 N 0.9237(3) 0.3638(4) 0.7046(2) 0.0534(17) Uani 1 1 d . . .
N5 N 0.9394(3) 0.1654(4) 0.6414(2) 0.0477(15) Uani 1 1 d . . .
N6 N 0.9437(3) 0.0919(4) 0.6737(2) 0.0469(15) Uani 1 1 d . . .
N7 N 0.9489(2) 0.2561(4) 0.8305(2) 0.0445(15) Uani 1 1 d . . .
N8 N 0.9590(3) 0.1667(4) 0.8318(2) 0.0472(15) Uani 1 1 d . . .
O1 O 0.8524(2) 0.1823(4) 0.7207(2) 0.0628(15) Uani 1 1 d U . .
O2 O 0.2916(7) 0.4151(7) 0.5485(5) 0.171(4) Uani 1 1 d D . .
O3 O 0.2594(5) 0.1924(8) 0.4807(5) 0.146(4) Uani 1 1 d . . .
O4 O 0.1557(5) 0.3019(10) 0.5494(7) 0.205(6) Uani 1 1 d D . .
O5 O 0.3258(5) 0.3287(9) 0.6927(5) 0.173(4) Uani 1 1 d . . .
O6 O 0.3616(7) 0.1451(9) 0.6187(6) 0.230(7) Uani 1 1 d D . .
C65 C 0.3830(11) 0.0928(18) 0.6625(10) 0.314(8) Uani 1 1 d DU . .
H65A H 0.3486 0.0615 0.6696 0.377 Uiso 1 1 calc R . .
H65B H 0.4008 0.1298 0.6952 0.377 Uiso 1 1 calc R . .
C66 C 0.4295(11) 0.0265(15) 0.6582(8) 0.312(8) Uani 1 1 d DU . .
H66A H 0.4208 -0.0317 0.6709 0.375 Uiso 1 1 calc R . .
H66B H 0.4708 0.0445 0.6790 0.375 Uiso 1 1 calc R . .
C67 C 0.4198(11) 0.0296(15) 0.5952(8) 0.314(8) Uani 1 1 d DU . .
H67A H 0.4577 0.0245 0.5846 0.377 Uiso 1 1 calc R . .
H67B H 0.3900 -0.0136 0.5749 0.377 Uiso 1 1 calc R . .
C68 C 0.3955(12) 0.120(2) 0.5904(10) 0.312(9) Uani 1 1 d U . .
H68A H 0.4305 0.1601 0.5988 0.375 Uiso 1 1 calc R . .
H68B H 0.3733 0.1295 0.5510 0.375 Uiso 1 1 calc R . .
C69 C 0.2425(10) 0.1081(14) 0.4634(10) 0.198(9) Uani 1 1 d . . .
H69A H 0.1998 0.0984 0.4620 0.238 Uiso 1 1 calc R . .
H69B H 0.2675 0.0658 0.4897 0.238 Uiso 1 1 calc R . .
P1 P 0.93828(14) 0.52060(16) 0.66808(11) 0.0832(8) Uani 1 1 d . . .
P2 P 1.19093(10) 0.18885(16) 0.79615(9) 0.0614(6) Uani 1 1 d . . .
P3 P 0.93989(12) 0.20756(18) 0.92850(9) 0.0709(7) Uani 1 1 d . . .
P4 P 0.91176(13) 0.03537(17) 0.57002(10) 0.0747(7) Uani 1 1 d . . .
Sm1 Sm 0.967560(17) 0.21906(2) 0.739425(15) 0.04021(14) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.364(13) . ?
C1 C2 1.372(14) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.341(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.474(12) . ?
C7 N3 1.320(9) . ?
C7 P1 1.754(8) . ?
C8 N4 1.336(9) . ?
C8 C9 1.444(13) . ?
C8 P1 1.756(10) . ?
C9 C14 1.357(13) . ?
C9 C10 1.360(16) . ?
C10 C11 1.416(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(18) . ?
C11 H11 0.9300 . ?
C12 C13 1.349(19) . ?
C12 H12 0.9300 . ?
C13 C14 1.360(17) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.378(12) . ?
C15 C16 1.392(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.346(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.359(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.462(11) . ?
C21 N7 1.332(9) . ?
C21 P3 1.757(8) . ?
C22 N8 1.345(9) . ?
C22 C23 1.480(11) . ?
C22 P3 1.729(9) . ?
C23 C28 1.385(12) . ?
C23 C24 1.392(11) . ?
C24 C25 1.366(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.354(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.371(15) . ?
C26 H26 0.9300 . ?
C27 C28 1.405(14) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.377(11) . ?
C29 C30 1.397(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.364(14) . ?
C31 H31 0.9300 . ?
C32 C33 1.376(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.378(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.483(9) . ?
C35 N2 1.319(8) . ?
C35 P2 1.755(7) . ?
C36 N1 1.341(9) . ?
C36 C37 1.478(10) . ?
C36 P2 1.744(7) . ?
C37 C42 1.371(11) . ?
C37 C38 1.377(11) . ?
C38 C39 1.410(12) . ?
C38 H38 0.9300 . ?
C39 C40 1.355(14) . ?
C39 H39 0.9300 . ?
C40 C41 1.331(14) . ?
C40 H40 0.9300 . ?
C41 C42 1.386(12) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.365(12) . ?
C43 C44 1.393(13) . ?
C43 H43 0.9300 . ?
C44 C45 1.361(14) . ?
C44 H44 0.9300 . ?
C45 C46 1.345(15) . ?
C45 H45 0.9300 . ?
C46 C47 1.383(14) . ?
C46 H46 0.9300 . ?
C47 C48 1.383(11) . ?
C47 H47 0.9300 . ?
C48 C49 1.482(11) . ?
C49 N5 1.327(8) . ?
C49 P4 1.729(8) . ?
C50 N6 1.350(9) . ?
C50 C51 1.492(11) . ?
C50 P4 1.744(8) . ?
C51 C52 1.367(12) . ?
C51 C56 1.371(12) . ?
C52 C53 1.411(13) . ?
C52 H52 0.9300 . ?
C53 C54 1.372(16) . ?
C53 H53 0.9300 . ?
C54 C55 1.347(17) . ?
C54 H54 0.9300 . ?
C55 C56 1.367(15) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 O1 1.389(11) . ?
C57 C58 1.527(16) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.476(9) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.475(12) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 O1 1.428(10) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 O5 1.337(19) . ?
C61 C62 1.37(2) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.508(9) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.40(2) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 O5 1.365(19) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C70 C69 1.42(2) . ?
C70 C71 1.43(3) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.511(10) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 O3 1.380(19) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 O4 1.354(19) . ?
C73 C74 1.498(10) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.520(10) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.517(10) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 O4 1.33(2) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.37(2) . ?
C77 O2 1.39(2) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.49(3) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.43(2) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 O2 1.40(2) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
K1 O4 2.593(12) . ?
K1 O2 2.619(11) . ?
K1 O6 2.636(10) . ?
K1 O5 2.747(11) . ?
K1 O3 2.763(11) . ?
N1 N2 1.322(7) . ?
N1 Sm1 2.483(6) . ?
N2 Sm1 2.506(6) . ?
N3 N4 1.341(8) . ?
N3 Sm1 2.458(6) . ?
N4 Sm1 2.452(6) . ?
N5 N6 1.352(8) . ?
N5 Sm1 2.457(6) . ?
N6 Sm1 2.470(6) . ?
N7 N8 1.366(8) . ?
N7 Sm1 2.461(6) . ?
N8 Sm1 2.468(5) . ?
O1 Sm1 2.581(5) . ?
O3 C69 1.361(18) . ?
O6 C68 1.23(2) . ?
O6 C65 1.314(19) . ?
C65 C66 1.477(9) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.507(9) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.47(3) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 121.9(10) . . ?
C6 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 119.5(12) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 119.8(12) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.5(10) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 121.1(11) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 117.1(10) . . ?
C1 C6 C7 121.3(8) . . ?
C5 C6 C7 121.5(9) . . ?
N3 C7 C6 120.5(7) . . ?
N3 C7 P1 113.3(6) . . ?
C6 C7 P1 126.2(6) . . ?
N4 C8 C9 121.5(9) . . ?
N4 C8 P1 112.6(7) . . ?
C9 C8 P1 125.8(7) . . ?
C14 C9 C10 112.6(12) . . ?
C14 C9 C8 124.7(12) . . ?
C10 C9 C8 122.4(9) . . ?
C9 C10 C11 126.8(13) . . ?
C9 C10 H10 116.6 . . ?
C11 C10 H10 116.6 . . ?
C12 C11 C10 114.5(15) . . ?
C12 C11 H11 122.7 . . ?
C10 C11 H11 122.7 . . ?
C13 C12 C11 120.5(16) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.0(14) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 125.0(14) . . ?
C9 C14 H14 117.5 . . ?
C13 C14 H14 117.5 . . ?
C20 C15 C16 120.7(10) . . ?
C20 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 120.8(11) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 117.5(11) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C17 C18 C19 121.8(11) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C20 122.6(10) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C15 116.6(9) . . ?
C19 C20 C21 121.8(9) . . ?
C15 C20 C21 121.7(8) . . ?
N7 C21 C20 121.4(7) . . ?
N7 C21 P3 112.9(6) . . ?
C20 C21 P3 125.7(6) . . ?
N8 C22 C23 118.3(7) . . ?
N8 C22 P3 115.7(6) . . ?
C23 C22 P3 126.0(6) . . ?
C28 C23 C24 117.6(10) . . ?
C28 C23 C22 121.0(8) . . ?
C24 C23 C22 121.5(9) . . ?
C25 C24 C23 122.5(12) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C26 C25 C24 119.8(12) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 119.9(12) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 121.0(13) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C23 C28 C27 119.2(11) . . ?
C23 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C34 C29 C30 121.1(8) . . ?
C34 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C29 116.9(9) . . ?
C31 C30 H30 121.5 . . ?
C29 C30 H30 121.5 . . ?
C32 C31 C30 123.2(9) . . ?
C32 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
C31 C32 C33 118.2(9) . . ?
C31 C32 H32 120.9 . . ?
C33 C32 H32 120.9 . . ?
C32 C33 C34 121.4(9) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C33 119.2(8) . . ?
C29 C34 C35 119.7(7) . . ?
C33 C34 C35 121.0(8) . . ?
N2 C35 C34 124.7(7) . . ?
N2 C35 P2 110.5(5) . . ?
C34 C35 P2 124.8(5) . . ?
N1 C36 C37 119.7(7) . . ?
N1 C36 P2 113.9(5) . . ?
C37 C36 P2 126.4(6) . . ?
C42 C37 C38 117.3(8) . . ?
C42 C37 C36 123.9(8) . . ?
C38 C37 C36 118.8(8) . . ?
C37 C38 C39 121.0(9) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 120.3(10) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 118.3(10) . . ?
C41 C40 H40 120.9 . . ?
C39 C40 H40 120.9 . . ?
C40 C41 C42 123.1(10) . . ?
C40 C41 H41 118.4 . . ?
C42 C41 H41 118.4 . . ?
C37 C42 C41 120.0(9) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C48 C43 C44 122.0(9) . . ?
C48 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C45 C44 C43 120.4(12) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 118.0(11) . . ?
C46 C45 H45 121.0 . . ?
C44 C45 H45 121.0 . . ?
C45 C46 C47 122.5(11) . . ?
C45 C46 H46 118.8 . . ?
C47 C46 H46 118.8 . . ?
C48 C47 C46 120.3(10) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C43 C48 C47 116.8(9) . . ?
C43 C48 C49 121.9(8) . . ?
C47 C48 C49 121.2(9) . . ?
N5 C49 C48 118.8(7) . . ?
N5 C49 P4 115.3(6) . . ?
C48 C49 P4 125.9(6) . . ?
N6 C50 C51 121.5(7) . . ?
N6 C50 P4 113.5(6) . . ?
C51 C50 P4 124.9(6) . . ?
C52 C51 C56 119.9(9) . . ?
C52 C51 C50 120.2(8) . . ?
C56 C51 C50 119.8(9) . . ?
C51 C52 C53 119.6(10) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 119.1(12) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C55 C54 C53 119.9(12) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 121.5(13) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 H55 119.2 . . ?
C55 C56 C51 119.8(12) . . ?
C55 C56 H56 120.1 . . ?
C51 C56 H56 120.1 . . ?
O1 C57 C58 112.7(10) . . ?
O1 C57 H57A 109.0 . . ?
C58 C57 H57A 109.0 . . ?
O1 C57 H57B 109.0 . . ?
C58 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
C59 C58 C57 101.6(11) . . ?
C59 C58 H58A 111.4 . . ?
C57 C58 H58A 111.4 . . ?
C59 C58 H58B 111.4 . . ?
C57 C58 H58B 111.4 . . ?
H58A C58 H58B 109.3 . . ?
C60 C59 C58 108.4(10) . . ?
C60 C59 H59A 110.0 . . ?
C58 C59 H59A 110.0 . . ?
C60 C59 H59B 110.0 . . ?
C58 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?
O1 C60 C59 109.3(8) . . ?
O1 C60 H60A 109.8 . . ?
C59 C60 H60A 109.8 . . ?
O1 C60 H60B 109.8 . . ?
C59 C60 H60B 109.8 . . ?
H60A C60 H60B 108.3 . . ?
O5 C61 C62 110(2) . . ?
O5 C61 H61A 109.7 . . ?
C62 C61 H61A 109.7 . . ?
O5 C61 H61B 109.7 . . ?
C62 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C61 C62 C63 105.7(19) . . ?
C61 C62 H62A 110.6 . . ?
C63 C62 H62A 110.6 . . ?
C61 C62 H62B 110.6 . . ?
C63 C62 H62B 110.6 . . ?
H62A C62 H62B 108.7 . . ?
C64 C63 C62 99.1(18) . . ?
C64 C63 H63A 111.9 . . ?
C62 C63 H63A 111.9 . . ?
C64 C63 H63B 111.9 . . ?
C62 C63 H63B 111.9 . . ?
H63A C63 H63B 109.6 . . ?
O5 C64 C63 113.8(18) . . ?
O5 C64 H64A 108.8 . . ?
C63 C64 H64A 108.8 . . ?
O5 C64 H64B 108.8 . . ?
C63 C64 H64B 108.8 . . ?
H64A C64 H64B 107.7 . . ?
C69 C70 C71 109(2) . . ?
C69 C70 H70A 109.8 . . ?
C71 C70 H70A 109.8 . . ?
C69 C70 H70B 109.8 . . ?
C71 C70 H70B 109.8 . . ?
H70A C70 H70B 108.2 . . ?
C70 C71 C72 101(2) . . ?
C70 C71 H71A 111.5 . . ?
C72 C71 H71A 111.5 . . ?
C70 C71 H71B 111.5 . . ?
C72 C71 H71B 111.5 . . ?
H71A C71 H71B 109.3 . . ?
O3 C72 C71 108.9(18) . . ?
O3 C72 H72A 109.9 . . ?
C71 C72 H72A 109.9 . . ?
O3 C72 H72B 109.9 . . ?
C71 C72 H72B 109.9 . . ?
H72A C72 H72B 108.3 . . ?
O4 C73 C74 112.9(13) . . ?
O4 C73 H73A 109.0 . . ?
C74 C73 H73A 109.0 . . ?
O4 C73 H73B 109.0 . . ?
C74 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
C73 C74 C75 102.5(10) . . ?
C73 C74 H74A 111.3 . . ?
C75 C74 H74A 111.3 . . ?
C73 C74 H74B 111.3 . . ?
C75 C74 H74B 111.3 . . ?
H74A C74 H74B 109.2 . . ?
C76 C75 C74 100.0(12) . . ?
C76 C75 H75A 111.8 . . ?
C74 C75 H75A 111.8 . . ?
C76 C75 H75B 111.8 . . ?
C74 C75 H75B 111.8 . . ?
H75A C75 H75B 109.5 . . ?
O4 C76 C75 112.2(13) . . ?
O4 C76 H76A 109.2 . . ?
C75 C76 H76A 109.2 . . ?
O4 C76 H76B 109.2 . . ?
C75 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C78 C77 O2 118.2(19) . . ?
C78 C77 H77A 107.8 . . ?
O2 C77 H77A 107.8 . . ?
C78 C77 H77B 107.8 . . ?
O2 C77 H77B 107.8 . . ?
H77A C77 H77B 107.1 . . ?
C77 C78 C79 101.7(13) . . ?
C77 C78 H78A 111.4 . . ?
C79 C78 H78A 111.4 . . ?
C77 C78 H78B 111.4 . . ?
C79 C78 H78B 111.4 . . ?
H78A C78 H78B 109.3 . . ?
C80 C79 C78 102.8(13) . . ?
C80 C79 H79A 111.2 . . ?
C78 C79 H79A 111.2 . . ?
C80 C79 H79B 111.2 . . ?
C78 C79 H79B 111.2 . . ?
H79A C79 H79B 109.1 . . ?
O2 C80 C79 113.3(19) . . ?
O2 C80 H80A 108.9 . . ?
C79 C80 H80A 108.9 . . ?
O2 C80 H80B 108.9 . . ?
C79 C80 H80B 108.9 . . ?
H80A C80 H80B 107.7 . . ?
O4 K1 O2 85.2(5) . . ?
O4 K1 O6 153.0(5) . . ?
O2 K1 O6 119.2(5) . . ?
O4 K1 O5 113.2(5) . . ?
O2 K1 O5 85.9(4) . . ?
O6 K1 O5 81.9(4) . . ?
O4 K1 O3 86.0(4) . . ?
O2 K1 O3 87.7(4) . . ?
O6 K1 O3 83.9(4) . . ?
O5 K1 O3 159.1(4) . . ?
N2 N1 C36 110.5(6) . . ?
N2 N1 Sm1 75.6(4) . . ?
C36 N1 Sm1 172.7(5) . . ?
C35 N2 N1 117.8(6) . . ?
C35 N2 Sm1 168.5(5) . . ?
N1 N2 Sm1 73.7(4) . . ?
C7 N3 N4 113.8(6) . . ?
C7 N3 Sm1 172.0(6) . . ?
N4 N3 Sm1 73.9(4) . . ?
C8 N4 N3 113.6(7) . . ?
C8 N4 Sm1 171.6(6) . . ?
N3 N4 Sm1 74.4(4) . . ?
C49 N5 N6 112.2(6) . . ?
C49 N5 Sm1 172.8(5) . . ?
N6 N5 Sm1 74.6(3) . . ?
C50 N6 N5 112.6(6) . . ?
C50 N6 Sm1 173.8(5) . . ?
N5 N6 Sm1 73.5(3) . . ?
C21 N7 N8 114.5(6) . . ?
C21 N7 Sm1 171.2(5) . . ?
N8 N7 Sm1 74.2(3) . . ?
C22 N8 N7 110.4(6) . . ?
C22 N8 Sm1 176.0(6) . . ?
N7 N8 Sm1 73.6(3) . . ?
C57 O1 C60 106.4(8) . . ?
C57 O1 Sm1 128.4(6) . . ?
C60 O1 Sm1 124.2(5) . . ?
C77 O2 C80 99.6(14) . . ?
C77 O2 K1 123.7(13) . . ?
C80 O2 K1 135.8(15) . . ?
C69 O3 C72 109.0(14) . . ?
C69 O3 K1 125.8(14) . . ?
C72 O3 K1 124.9(13) . . ?
C76 O4 C73 106.0(11) . . ?
C76 O4 K1 124.2(12) . . ?
C73 O4 K1 129.2(11) . . ?
C61 O5 C64 105.6(16) . . ?
C61 O5 K1 124.9(13) . . ?
C64 O5 K1 129.3(13) . . ?
C68 O6 C65 97.9(13) . . ?
C68 O6 K1 126.4(14) . . ?
C65 O6 K1 135.6(11) . . ?
O6 C65 C66 117.0(14) . . ?
O6 C65 H65A 108.0 . . ?
C66 C65 H65A 108.0 . . ?
O6 C65 H65B 108.0 . . ?
C66 C65 H65B 108.0 . . ?
H65A C65 H65B 107.3 . . ?
C65 C66 C67 98.7(11) . . ?
C65 C66 H66A 112.0 . . ?
C67 C66 H66A 112.0 . . ?
C65 C66 H66B 112.0 . . ?
C67 C66 H66B 112.0 . . ?
H66A C66 H66B 109.7 . . ?
C68 C67 C66 93.2(13) . . ?
C68 C67 H67A 113.1 . . ?
C66 C67 H67A 113.1 . . ?
C68 C67 H67B 113.1 . . ?
C66 C67 H67B 113.1 . . ?
H67A C67 H67B 110.5 . . ?
O6 C68 C67 121(2) . . ?
O6 C68 H68A 107.0 . . ?
C67 C68 H68A 107.0 . . ?
O6 C68 H68B 107.0 . . ?
C67 C68 H68B 107.0 . . ?
H68A C68 H68B 106.8 . . ?
O3 C69 C70 107.9(19) . . ?
O3 C69 H69A 110.1 . . ?
C70 C69 H69A 110.1 . . ?
O3 C69 H69B 110.1 . . ?
C70 C69 H69B 110.1 . . ?
H69A C69 H69B 108.4 . . ?
C7 P1 C8 86.7(4) . . ?
C36 P2 C35 87.1(3) . . ?
C22 P3 C21 86.4(4) . . ?
C49 P4 C50 86.3(4) . . ?
N4 Sm1 N5 88.9(2) . . ?
N4 Sm1 N3 31.69(19) . . ?
N5 Sm1 N3 91.5(2) . . ?
N4 Sm1 N7 87.8(2) . . ?
N5 Sm1 N7 155.20(19) . . ?
N3 Sm1 N7 98.4(2) . . ?
N4 Sm1 N8 118.6(2) . . ?
N5 Sm1 N8 137.4(2) . . ?
N3 Sm1 N8 129.4(2) . . ?
N7 Sm1 N8 32.17(19) . . ?
N4 Sm1 N6 117.94(19) . . ?
N5 Sm1 N6 31.87(18) . . ?
N3 Sm1 N6 122.98(19) . . ?
N7 Sm1 N6 135.4(2) . . ?
N8 Sm1 N6 107.3(2) . . ?
N4 Sm1 N1 121.0(2) . . ?
N5 Sm1 N1 86.30(18) . . ?
N3 Sm1 N1 89.72(19) . . ?
N7 Sm1 N1 116.27(17) . . ?
N8 Sm1 N1 103.15(19) . . ?
N6 Sm1 N1 82.66(18) . . ?
N4 Sm1 N2 115.3(2) . . ?
N5 Sm1 N2 116.87(19) . . ?
N3 Sm1 N2 86.15(18) . . ?
N7 Sm1 N2 86.60(18) . . ?
N8 Sm1 N2 81.97(19) . . ?
N6 Sm1 N2 110.16(18) . . ?
N1 Sm1 N2 30.72(17) . . ?
N4 Sm1 O1 80.7(2) . . ?
N5 Sm1 O1 77.43(18) . . ?
N3 Sm1 O1 112.05(19) . . ?
N7 Sm1 O1 77.79(18) . . ?
N8 Sm1 O1 76.08(18) . . ?
N6 Sm1 O1 72.00(18) . . ?
N1 Sm1 O1 152.84(18) . . ?
N2 Sm1 O1 157.37(19) . . ?

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
C6 C1 C2 C3 -2(2) . . . . ?
C1 C2 C3 C4 3(2) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C3 C4 C5 C6 -0.2(18) . . . . ?
C2 C1 C6 C5 -0.1(18) . . . . ?
C2 C1 C6 C7 -177.5(11) . . . . ?
C4 C5 C6 C1 1.1(15) . . . . ?
C4 C5 C6 C7 178.4(9) . . . . ?
C1 C6 C7 N3 -7.9(13) . . . . ?
C5 C6 C7 N3 174.9(8) . . . . ?
C1 C6 C7 P1 171.8(8) . . . . ?
C5 C6 C7 P1 -5.4(12) . . . . ?
N4 C8 C9 C14 -162.9(11) . . . . ?
P1 C8 C9 C14 20.5(16) . . . . ?
N4 C8 C9 C10 22.9(16) . . . . ?
P1 C8 C9 C10 -153.7(10) . . . . ?
C14 C9 C10 C11 2(2) . . . . ?
C8 C9 C10 C11 177.3(13) . . . . ?
C9 C10 C11 C12 4(2) . . . . ?
C10 C11 C12 C13 -8(2) . . . . ?
C11 C12 C13 C14 6(3) . . . . ?
C10 C9 C14 C13 -5(2) . . . . ?
C8 C9 C14 C13 -179.5(13) . . . . ?
C12 C13 C14 C9 1(3) . . . . ?
C20 C15 C16 C17 0.1(17) . . . . ?
C15 C16 C17 C18 0.5(18) . . . . ?
C16 C17 C18 C19 -0.6(19) . . . . ?
C17 C18 C19 C20 0.1(19) . . . . ?
C18 C19 C20 C15 0.4(15) . . . . ?
C18 C19 C20 C21 179.9(10) . . . . ?
C16 C15 C20 C19 -0.6(15) . . . . ?
C16 C15 C20 C21 179.9(9) . . . . ?
C19 C20 C21 N7 -165.7(8) . . . . ?
C15 C20 C21 N7 13.7(12) . . . . ?
C19 C20 C21 P3 13.5(12) . . . . ?
C15 C20 C21 P3 -167.0(7) . . . . ?
N8 C22 C23 C28 17.0(13) . . . . ?
P3 C22 C23 C28 -160.9(8) . . . . ?
N8 C22 C23 C24 -161.8(8) . . . . ?
P3 C22 C23 C24 20.3(12) . . . . ?
C28 C23 C24 C25 1.8(15) . . . . ?
C22 C23 C24 C25 -179.4(9) . . . . ?
C23 C24 C25 C26 -2.2(18) . . . . ?
C24 C25 C26 C27 2(2) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C24 C23 C28 C27 -1.5(16) . . . . ?
C22 C23 C28 C27 179.6(10) . . . . ?
C26 C27 C28 C23 2(2) . . . . ?
C34 C29 C30 C31 -0.7(15) . . . . ?
C29 C30 C31 C32 0.2(19) . . . . ?
C30 C31 C32 C33 0(2) . . . . ?
C31 C32 C33 C34 0.9(19) . . . . ?
C30 C29 C34 C33 1.2(14) . . . . ?
C30 C29 C34 C35 176.7(8) . . . . ?
C32 C33 C34 C29 -1.3(16) . . . . ?
C32 C33 C34 C35 -176.8(10) . . . . ?
C29 C34 C35 N2 26.9(12) . . . . ?
C33 C34 C35 N2 -157.6(8) . . . . ?
C29 C34 C35 P2 -156.2(7) . . . . ?
C33 C34 C35 P2 19.3(12) . . . . ?
N1 C36 C37 C42 -1.8(13) . . . . ?
P2 C36 C37 C42 176.5(8) . . . . ?
N1 C36 C37 C38 178.7(8) . . . . ?
P2 C36 C37 C38 -3.0(12) . . . . ?
C42 C37 C38 C39 -1.0(16) . . . . ?
C36 C37 C38 C39 178.6(10) . . . . ?
C37 C38 C39 C40 -0.5(19) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C38 C37 C42 C41 2.5(16) . . . . ?
C36 C37 C42 C41 -177.0(10) . . . . ?
C40 C41 C42 C37 -3(2) . . . . ?
C48 C43 C44 C45 -1(2) . . . . ?
C43 C44 C45 C46 1(3) . . . . ?
C44 C45 C46 C47 -1(3) . . . . ?
C45 C46 C47 C48 1(2) . . . . ?
C44 C43 C48 C47 1.3(18) . . . . ?
C44 C43 C48 C49 -177.9(11) . . . . ?
C46 C47 C48 C43 -1.1(18) . . . . ?
C46 C47 C48 C49 178.0(12) . . . . ?
C43 C48 C49 N5 -11.1(14) . . . . ?
C47 C48 C49 N5 169.8(9) . . . . ?
C43 C48 C49 P4 167.0(9) . . . . ?
C47 C48 C49 P4 -12.2(13) . . . . ?
N6 C50 C51 C52 30.2(12) . . . . ?
P4 C50 C51 C52 -146.1(8) . . . . ?
N6 C50 C51 C56 -153.1(9) . . . . ?
P4 C50 C51 C56 30.6(12) . . . . ?
C56 C51 C52 C53 -1.2(15) . . . . ?
C50 C51 C52 C53 175.5(9) . . . . ?
C51 C52 C53 C54 2.3(17) . . . . ?
C52 C53 C54 C55 -3(2) . . . . ?
C53 C54 C55 C56 3(2) . . . . ?
C54 C55 C56 C51 -2(2) . . . . ?
C52 C51 C56 C55 1.2(16) . . . . ?
C50 C51 C56 C55 -175.5(10) . . . . ?
O1 C57 C58 C59 2.6(17) . . . . ?
C57 C58 C59 C60 5.2(17) . . . . ?
C58 C59 C60 O1 -11.4(17) . . . . ?
O5 C61 C62 C63 -26(3) . . . . ?
C61 C62 C63 C64 20(3) . . . . ?
C62 C63 C64 O5 -8(3) . . . . ?
C69 C70 C71 C72 16(3) . . . . ?
C70 C71 C72 O3 -8(3) . . . . ?
O4 C73 C74 C75 4(4) . . . . ?
C73 C74 C75 C76 -16(3) . . . . ?
C74 C75 C76 O4 26(3) . . . . ?
O2 C77 C78 C79 -15(4) . . . . ?
C77 C78 C79 C80 20(3) . . . . ?
C78 C79 C80 O2 -20(3) . . . . ?
C37 C36 N1 N2 -178.3(7) . . . . ?
P2 C36 N1 N2 3.2(8) . . . . ?
C37 C36 N1 Sm1 -33(4) . . . . ?
P2 C36 N1 Sm1 149(3) . . . . ?
C34 C35 N2 N1 -178.9(7) . . . . ?
P2 C35 N2 N1 3.8(8) . . . . ?
C34 C35 N2 Sm1 0(3) . . . . ?
P2 C35 N2 Sm1 -178(2) . . . . ?
C36 N1 N2 C35 -4.6(9) . . . . ?
Sm1 N1 N2 C35 179.7(6) . . . . ?
C36 N1 N2 Sm1 175.7(5) . . . . ?
C6 C7 N3 N4 179.0(6) . . . . ?
P1 C7 N3 N4 -0.7(8) . . . . ?
C6 C7 N3 Sm1 -15(4) . . . . ?
P1 C7 N3 Sm1 165(3) . . . . ?
C9 C8 N4 N3 -177.1(7) . . . . ?
P1 C8 N4 N3 -0.1(8) . . . . ?
C9 C8 N4 Sm1 20(4) . . . . ?
P1 C8 N4 Sm1 -163(3) . . . . ?
C7 N3 N4 C8 0.5(9) . . . . ?
Sm1 N3 N4 C8 -177.4(6) . . . . ?
C7 N3 N4 Sm1 177.9(6) . . . . ?
C48 C49 N5 N6 176.0(7) . . . . ?
P4 C49 N5 N6 -2.3(8) . . . . ?
C48 C49 N5 Sm1 16(5) . . . . ?
P4 C49 N5 Sm1 -162(4) . . . . ?
C51 C50 N6 N5 -177.9(7) . . . . ?
P4 C50 N6 N5 -1.2(8) . . . . ?
C51 C50 N6 Sm1 -1(5) . . . . ?
P4 C50 N6 Sm1 175(4) . . . . ?
C49 N5 N6 C50 2.2(9) . . . . ?
Sm1 N5 N6 C50 179.6(6) . . . . ?
C49 N5 N6 Sm1 -177.4(6) . . . . ?
C20 C21 N7 N8 178.3(6) . . . . ?
P3 C21 N7 N8 -1.0(8) . . . . ?
C20 C21 N7 Sm1 5(4) . . . . ?
P3 C21 N7 Sm1 -174(3) . . . . ?
C23 C22 N8 N7 -178.5(6) . . . . ?
P3 C22 N8 N7 -0.3(8) . . . . ?
C23 C22 N8 Sm1 -1(8) . . . . ?
P3 C22 N8 Sm1 177(100) . . . . ?
C21 N7 N8 C22 0.9(8) . . . . ?
Sm1 N7 N8 C22 179.8(6) . . . . ?
C21 N7 N8 Sm1 -178.9(6) . . . . ?
C58 C57 O1 C60 -9.6(14) . . . . ?
C58 C57 O1 Sm1 -178.3(8) . . . . ?
C59 C60 O1 C57 12.8(14) . . . . ?
C59 C60 O1 Sm1 -177.9(8) . . . . ?
C78 C77 O2 C80 4(3) . . . . ?
C78 C77 O2 K1 174.6(19) . . . . ?
C79 C80 O2 C77 11(3) . . . . ?
C79 C80 O2 K1 -158.2(17) . . . . ?
O4 K1 O2 C77 35.6(17) . . . . ?
O6 K1 O2 C77 -156.6(16) . . . . ?
O5 K1 O2 C77 -78.2(17) . . . . ?
O3 K1 O2 C77 121.7(17) . . . . ?
O4 K1 O2 C80 -157.5(18) . . . . ?
O6 K1 O2 C80 10.3(18) . . . . ?
O5 K1 O2 C80 88.7(17) . . . . ?
O3 K1 O2 C80 -71.4(17) . . . . ?
C71 C72 O3 C69 -4(3) . . . . ?
C71 C72 O3 K1 -178.1(14) . . . . ?
O4 K1 O3 C69 -89.2(15) . . . . ?
O2 K1 O3 C69 -174.6(15) . . . . ?
O6 K1 O3 C69 65.7(15) . . . . ?
O5 K1 O3 C69 113.2(18) . . . . ?
O4 K1 O3 C72 83.9(16) . . . . ?
O2 K1 O3 C72 -1.5(15) . . . . ?
O6 K1 O3 C72 -121.2(16) . . . . ?
O5 K1 O3 C72 -73.7(19) . . . . ?
C75 C76 O4 C73 -24(3) . . . . ?
C75 C76 O4 K1 163.5(18) . . . . ?
C74 C73 O4 C76 12(3) . . . . ?
C74 C73 O4 K1 -176.0(19) . . . . ?
O2 K1 O4 C76 -104.8(19) . . . . ?
O6 K1 O4 C76 99(2) . . . . ?
O5 K1 O4 C76 -21(2) . . . . ?
O3 K1 O4 C76 167.2(19) . . . . ?
O2 K1 O4 C73 85(2) . . . . ?
O6 K1 O4 C73 -71(3) . . . . ?
O5 K1 O4 C73 169(2) . . . . ?
O3 K1 O4 C73 -3(2) . . . . ?
C62 C61 O5 C64 21(3) . . . . ?
C62 C61 O5 K1 -153.9(16) . . . . ?
C63 C64 O5 C61 -7(3) . . . . ?
C63 C64 O5 K1 167.5(16) . . . . ?
O4 K1 O5 C61 -94.6(17) . . . . ?
O2 K1 O5 C61 -11.6(17) . . . . ?
O6 K1 O5 C61 108.7(17) . . . . ?
O3 K1 O5 C61 61(2) . . . . ?
O4 K1 O5 C64 92.2(18) . . . . ?
O2 K1 O5 C64 175.2(18) . . . . ?
O6 K1 O5 C64 -64.5(18) . . . . ?
O3 K1 O5 C64 -112(2) . . . . ?
O4 K1 O6 C68 100(3) . . . . ?
O2 K1 O6 C68 -52(3) . . . . ?
O5 K1 O6 C68 -133(3) . . . . ?
O3 K1 O6 C68 32(3) . . . . ?
O4 K1 O6 C65 -74(3) . . . . ?
O2 K1 O6 C65 134(2) . . . . ?
O5 K1 O6 C65 53(3) . . . . ?
O3 K1 O6 C65 -142(3) . . . . ?
C68 O6 C65 C66 -5(4) . . . . ?
K1 O6 C65 C66 169.6(18) . . . . ?
O6 C65 C66 C67 -16(4) . . . . ?
C65 C66 C67 C68 25(3) . . . . ?
C65 O6 C68 C67 29(4) . . . . ?
K1 O6 C68 C67 -146.5(19) . . . . ?
C66 C67 C68 O6 -38(4) . . . . ?
C72 O3 C69 C70 14(3) . . . . ?
K1 O3 C69 C70 -171.6(14) . . . . ?
C71 C70 C69 O3 -20(3) . . . . ?
N3 C7 P1 C8 0.6(6) . . . . ?
C6 C7 P1 C8 -179.2(7) . . . . ?
N4 C8 P1 C7 -0.3(6) . . . . ?
C9 C8 P1 C7 176.6(8) . . . . ?
N1 C36 P2 C35 -1.0(6) . . . . ?
C37 C36 P2 C35 -179.4(7) . . . . ?
N2 C35 P2 C36 -1.5(6) . . . . ?
C34 C35 P2 C36 -178.8(7) . . . . ?
N8 C22 P3 C21 -0.2(6) . . . . ?
C23 C22 P3 C21 177.8(7) . . . . ?
N7 C21 P3 C22 0.7(6) . . . . ?
C20 C21 P3 C22 -178.6(7) . . . . ?
N5 C49 P4 C50 1.3(7) . . . . ?
C48 C49 P4 C50 -176.8(8) . . . . ?
N6 C50 P4 C49 -0.1(6) . . . . ?
C51 C50 P4 C49 176.5(8) . . . . ?
C8 N4 Sm1 N5 69(4) . . . . ?
N3 N4 Sm1 N5 -94.6(4) . . . . ?
C8 N4 Sm1 N3 163(4) . . . . ?
C8 N4 Sm1 N7 -87(4) . . . . ?
N3 N4 Sm1 N7 109.9(4) . . . . ?
C8 N4 Sm1 N8 -77(4) . . . . ?
N3 N4 Sm1 N8 119.5(4) . . . . ?
C8 N4 Sm1 N6 55(4) . . . . ?
N3 N4 Sm1 N6 -108.3(4) . . . . ?
C8 N4 Sm1 N1 154(4) . . . . ?
N3 N4 Sm1 N1 -9.6(4) . . . . ?
C8 N4 Sm1 N2 -172(4) . . . . ?
N3 N4 Sm1 N2 24.8(4) . . . . ?
C8 N4 Sm1 O1 -9(4) . . . . ?
N3 N4 Sm1 O1 -172.1(4) . . . . ?
C49 N5 Sm1 N4 4(4) . . . . ?
N6 N5 Sm1 N4 -156.7(4) . . . . ?
C49 N5 Sm1 N3 -28(4) . . . . ?
N6 N5 Sm1 N3 171.7(4) . . . . ?
C49 N5 Sm1 N7 86(4) . . . . ?
N6 N5 Sm1 N7 -74.5(6) . . . . ?
C49 N5 Sm1 N8 137(4) . . . . ?
N6 N5 Sm1 N8 -23.4(5) . . . . ?
C49 N5 Sm1 N6 161(4) . . . . ?
C49 N5 Sm1 N1 -117(4) . . . . ?
N6 N5 Sm1 N1 82.0(4) . . . . ?
C49 N5 Sm1 N2 -114(4) . . . . ?
N6 N5 Sm1 N2 85.2(4) . . . . ?
C49 N5 Sm1 O1 85(4) . . . . ?
N6 N5 Sm1 O1 -76.1(4) . . . . ?
C7 N3 Sm1 N4 -166(4) . . . . ?
C7 N3 Sm1 N5 -81(4) . . . . ?
N4 N3 Sm1 N5 85.5(4) . . . . ?
C7 N3 Sm1 N7 122(4) . . . . ?
N4 N3 Sm1 N7 -71.7(4) . . . . ?
C7 N3 Sm1 N8 112(4) . . . . ?
N4 N3 Sm1 N8 -81.4(4) . . . . ?
C7 N3 Sm1 N6 -76(4) . . . . ?
N4 N3 Sm1 N6 90.7(4) . . . . ?
C7 N3 Sm1 N1 5(4) . . . . ?
N4 N3 Sm1 N1 171.8(4) . . . . ?
C7 N3 Sm1 N2 36(4) . . . . ?
N4 N3 Sm1 N2 -157.7(4) . . . . ?
C7 N3 Sm1 O1 -158(4) . . . . ?
N4 N3 Sm1 O1 8.4(4) . . . . ?
C21 N7 Sm1 N4 -22(3) . . . . ?
N8 N7 Sm1 N4 164.1(4) . . . . ?
C21 N7 Sm1 N5 -105(3) . . . . ?
N8 N7 Sm1 N5 81.7(6) . . . . ?
C21 N7 Sm1 N3 8(3) . . . . ?
N8 N7 Sm1 N3 -165.9(3) . . . . ?
C21 N7 Sm1 N8 174(3) . . . . ?
C21 N7 Sm1 N6 -151(3) . . . . ?
N8 N7 Sm1 N6 35.3(4) . . . . ?
C21 N7 Sm1 N1 101(3) . . . . ?
N8 N7 Sm1 N1 -72.1(4) . . . . ?
C21 N7 Sm1 N2 93(3) . . . . ?
N8 N7 Sm1 N2 -80.3(4) . . . . ?
C21 N7 Sm1 O1 -103(3) . . . . ?
N8 N7 Sm1 O1 83.2(4) . . . . ?
C22 N8 Sm1 N4 164(7) . . . . ?
N7 N8 Sm1 N4 -18.1(4) . . . . ?
C22 N8 Sm1 N5 40(8) . . . . ?
N7 N8 Sm1 N5 -142.2(3) . . . . ?
C22 N8 Sm1 N3 -159(7) . . . . ?
N7 N8 Sm1 N3 18.2(4) . . . . ?
C22 N8 Sm1 N7 -177(100) . . . . ?
C22 N8 Sm1 N6 28(8) . . . . ?
N7 N8 Sm1 N6 -154.9(3) . . . . ?
C22 N8 Sm1 N1 -59(7) . . . . ?
N7 N8 Sm1 N1 118.8(3) . . . . ?
C22 N8 Sm1 N2 -81(7) . . . . ?
N7 N8 Sm1 N2 96.4(4) . . . . ?
C22 N8 Sm1 O1 93(7) . . . . ?
N7 N8 Sm1 O1 -89.1(3) . . . . ?
C50 N6 Sm1 N4 -150(5) . . . . ?
N5 N6 Sm1 N4 26.5(4) . . . . ?
C50 N6 Sm1 N5 -177(100) . . . . ?
C50 N6 Sm1 N3 173(5) . . . . ?
N5 N6 Sm1 N3 -9.9(4) . . . . ?
C50 N6 Sm1 N7 -32(5) . . . . ?
N5 N6 Sm1 N7 144.9(3) . . . . ?
C50 N6 Sm1 N8 -13(5) . . . . ?
N5 N6 Sm1 N8 163.6(4) . . . . ?
C50 N6 Sm1 N1 89(5) . . . . ?
N5 N6 Sm1 N1 -94.8(4) . . . . ?
C50 N6 Sm1 N2 75(5) . . . . ?
N5 N6 Sm1 N2 -108.7(4) . . . . ?
C50 N6 Sm1 O1 -81(5) . . . . ?
N5 N6 Sm1 O1 95.1(4) . . . . ?
N2 N1 Sm1 N4 88.0(4) . . . . ?
C36 N1 Sm1 N4 -59(4) . . . . ?
N2 N1 Sm1 N5 174.4(4) . . . . ?
C36 N1 Sm1 N5 27(4) . . . . ?
N2 N1 Sm1 N3 82.9(4) . . . . ?
C36 N1 Sm1 N3 -64(4) . . . . ?
N2 N1 Sm1 N7 -16.3(4) . . . . ?
C36 N1 Sm1 N7 -163(4) . . . . ?
N2 N1 Sm1 N8 -47.6(4) . . . . ?
C36 N1 Sm1 N8 165(4) . . . . ?
N2 N1 Sm1 N6 -153.8(4) . . . . ?
C36 N1 Sm1 N6 59(4) . . . . ?
C36 N1 Sm1 N2 -147(4) . . . . ?
N2 N1 Sm1 O1 -132.7(4) . . . . ?
C36 N1 Sm1 O1 80(4) . . . . ?
C35 N2 Sm1 N4 73(3) . . . . ?
N1 N2 Sm1 N4 -108.7(4) . . . . ?
C35 N2 Sm1 N5 175(2) . . . . ?
N1 N2 Sm1 N5 -6.2(4) . . . . ?
C35 N2 Sm1 N3 85(2) . . . . ?
N1 N2 Sm1 N3 -96.0(4) . . . . ?
C35 N2 Sm1 N7 -13(2) . . . . ?
N1 N2 Sm1 N7 165.4(4) . . . . ?
C35 N2 Sm1 N8 -45(2) . . . . ?
N1 N2 Sm1 N8 133.4(4) . . . . ?
C35 N2 Sm1 N6 -151(2) . . . . ?
N1 N2 Sm1 N6 27.9(4) . . . . ?
C35 N2 Sm1 N1 -179(3) . . . . ?
C35 N2 Sm1 O1 -59(3) . . . . ?
N1 N2 Sm1 O1 119.3(5) . . . . ?
C57 O1 Sm1 N4 -117.5(8) . . . . ?
C60 O1 Sm1 N4 75.6(8) . . . . ?
C57 O1 Sm1 N5 151.5(8) . . . . ?
C60 O1 Sm1 N5 -15.3(8) . . . . ?
C57 O1 Sm1 N3 -122.0(8) . . . . ?
C60 O1 Sm1 N3 71.1(8) . . . . ?
C57 O1 Sm1 N7 -27.8(8) . . . . ?
C60 O1 Sm1 N7 165.3(8) . . . . ?
C57 O1 Sm1 N8 5.2(8) . . . . ?
C60 O1 Sm1 N8 -161.7(8) . . . . ?
C57 O1 Sm1 N6 118.9(8) . . . . ?
C60 O1 Sm1 N6 -47.9(8) . . . . ?
C57 O1 Sm1 N1 96.9(9) . . . . ?
C60 O1 Sm1 N1 -69.9(9) . . . . ?
C57 O1 Sm1 N2 19.6(10) . . . . ?
C60 O1 Sm1 N2 -147.3(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.423
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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_exp_1064
_database_code_depnum_ccdc_archive 'CCDC 1420412'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H120 K N8 O6 P4 Sm'
_chemical_formula_weight         1411.01

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'

loop_
_symmetry_equiv_pos_as_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                   26.1247(9)
_cell_length_b                   14.7156(4)
_cell_length_c                   21.3571(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.538(4)
_cell_angle_gamma                90.00
_cell_volume                     7737.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    7161
_cell_measurement_theta_min      3.4980
_cell_measurement_theta_max      70.8900

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.0900
_exptl_crystal_size_min          0.0400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2996
_exptl_absorpt_coefficient_mu    7.339
_exptl_absorpt_correction_T_min  0.22779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         14536
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  2.5
_diffrn_standards_decay_%        none
_diffrn_reflns_number            13791
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.50
_diffrn_reflns_theta_max         67.08
_reflns_number_total             8714
_reflns_number_gt                7694
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0345P)²+129.9562P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.097(5)
_refine_ls_number_reflns         8714
_refine_ls_number_parameters     778
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1548
_refine_ls_wR_factor_gt          0.1433
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0623(6) 0.2749(10) 0.1836(6) 0.044(3) Uani 1 1 d . . .
H1A H -0.0508 0.3020 0.1496 0.066 Uiso 1 1 calc R . .
H1B H -0.0997 0.2894 0.1758 0.066 Uiso 1 1 calc R . .
H1C H -0.0580 0.2102 0.1829 0.066 Uiso 1 1 calc R . .
C2 C -0.0366(6) 0.4148(9) 0.2520(7) 0.046(4) Uani 1 1 d . . .
H2A H -0.0156 0.4383 0.2948 0.068 Uiso 1 1 calc R . .
H2B H -0.0743 0.4273 0.2435 0.068 Uiso 1 1 calc R . .
H2C H -0.0251 0.4432 0.2184 0.068 Uiso 1 1 calc R . .
C3 C 0.0313(5) 0.2922(9) 0.2596(7) 0.041(3) Uani 1 1 d . . .
H3A H 0.0371 0.2277 0.2603 0.062 Uiso 1 1 calc R . .
H3B H 0.0541 0.3181 0.3008 0.062 Uiso 1 1 calc R . .
H3C H 0.0402 0.3187 0.2235 0.062 Uiso 1 1 calc R . .
C4 C -0.0280(5) 0.3114(9) 0.2507(7) 0.033(3) Uani 1 1 d . . .
C5 C -0.0432(5) 0.2675(8) 0.3057(5) 0.025(2) Uani 1 1 d . . .
C6 C -0.0807(4) 0.1915(8) 0.3815(6) 0.027(2) Uani 1 1 d . . .
C7 C -0.1072(6) 0.1358(10) 0.4229(6) 0.033(3) Uani 1 1 d . . .
C8 C -0.0975(6) 0.1798(10) 0.4888(7) 0.043(3) Uani 1 1 d . . .
H8A H -0.1118 0.2405 0.4823 0.065 Uiso 1 1 calc R . .
H8B H -0.0591 0.1820 0.5126 0.065 Uiso 1 1 calc R . .
H8C H -0.1152 0.1454 0.5137 0.065 Uiso 1 1 calc R . .
C9 C -0.0782(6) 0.0415(9) 0.4342(7) 0.041(3) Uani 1 1 d . . .
H9A H -0.0398 0.0499 0.4557 0.061 Uiso 1 1 calc R . .
H9B H -0.0845 0.0121 0.3921 0.061 Uiso 1 1 calc R . .
H9C H -0.0923 0.0044 0.4616 0.061 Uiso 1 1 calc R . .
C10 C -0.1667(5) 0.1233(11) 0.3850(7) 0.048(4) Uani 1 1 d . . .
H10A H -0.1823 0.0830 0.4091 0.072 Uiso 1 1 calc R . .
H10B H -0.1711 0.0978 0.3421 0.072 Uiso 1 1 calc R . .
H10C H -0.1848 0.1810 0.3796 0.072 Uiso 1 1 calc R . .
C11 C 0.1326(6) 0.0189(14) 0.6531(8) 0.060(5) Uani 1 1 d . . .
H11A H 0.1599 -0.0182 0.6450 0.090 Uiso 1 1 calc R . .
H11B H 0.1349 0.0127 0.6987 0.090 Uiso 1 1 calc R . .
H11C H 0.1383 0.0813 0.6441 0.090 Uiso 1 1 calc R . .
C12 C 0.0672(9) -0.1094(10) 0.6236(7) 0.061(5) Uani 1 1 d . . .
H12A H 0.0313 -0.1290 0.5976 0.092 Uiso 1 1 calc R . .
H12B H 0.0716 -0.1140 0.6699 0.092 Uiso 1 1 calc R . .
H12C H 0.0935 -0.1473 0.6139 0.092 Uiso 1 1 calc R . .
C13 C 0.0327(8) 0.0479(14) 0.6196(9) 0.065(5) Uani 1 1 d . . .
H13A H 0.0401 0.1103 0.6127 0.098 Uiso 1 1 calc R . .
H13B H 0.0336 0.0398 0.6646 0.098 Uiso 1 1 calc R . .
H13C H -0.0026 0.0317 0.5897 0.098 Uiso 1 1 calc R . .
C14 C 0.0751(6) -0.0123(9) 0.6068(6) 0.028(3) Uani 1 1 d . . .
C15 C 0.0727(5) -0.0032(8) 0.5354(6) 0.023(3) Uani 1 1 d . . .
C16 C 0.0679(5) -0.0044(8) 0.4206(6) 0.022(2) Uani 1 1 d . . .
C17 C 0.0623(6) -0.0144(9) 0.3481(7) 0.030(3) Uani 1 1 d . . .
C18 C 0.1060(7) 0.0408(11) 0.3316(7) 0.046(4) Uani 1 1 d . . .
H18A H 0.1062 0.1020 0.3473 0.069 Uiso 1 1 calc R . .
H18B H 0.0983 0.0413 0.2844 0.069 Uiso 1 1 calc R . .
H18C H 0.1410 0.0137 0.3529 0.069 Uiso 1 1 calc R . .
C19 C 0.0062(6) 0.0173(10) 0.3040(6) 0.038(3) Uani 1 1 d . . .
H19A H -0.0210 -0.0233 0.3089 0.056 Uiso 1 1 calc R . .
H19B H 0.0047 0.0178 0.2585 0.056 Uiso 1 1 calc R . .
H19C H -0.0004 0.0775 0.3168 0.056 Uiso 1 1 calc R . .
C20 C 0.0696(6) -0.1142(10) 0.3315(7) 0.040(3) Uani 1 1 d . . .
H20A H 0.1062 -0.1331 0.3551 0.060 Uiso 1 1 calc R . .
H20B H 0.0626 -0.1201 0.2846 0.060 Uiso 1 1 calc R . .
H20C H 0.0447 -0.1517 0.3443 0.060 Uiso 1 1 calc R . .
C21 C 0.2989(5) 0.1733(9) 0.5656(6) 0.034(3) Uani 1 1 d . . .
H21A H 0.2904 0.1994 0.6021 0.051 Uiso 1 1 calc R . .
H21B H 0.3203 0.2153 0.5504 0.051 Uiso 1 1 calc R . .
H21C H 0.3190 0.1180 0.5797 0.051 Uiso 1 1 calc R . .
C22 C 0.2603(5) 0.1120(8) 0.4486(6) 0.033(3) Uani 1 1 d . . .
H22A H 0.2771 0.0537 0.4609 0.050 Uiso 1 1 calc R . .
H22B H 0.2851 0.1523 0.4379 0.050 Uiso 1 1 calc R . .
H22C H 0.2280 0.1053 0.4105 0.050 Uiso 1 1 calc R . .
C23 C 0.2126(5) 0.0849(8) 0.5317(6) 0.033(3) Uani 1 1 d . . .
H23A H 0.2067 0.1084 0.5706 0.050 Uiso 1 1 calc R . .
H23B H 0.2323 0.0286 0.5424 0.050 Uiso 1 1 calc R . .
H23C H 0.1783 0.0746 0.4975 0.050 Uiso 1 1 calc R . .
C24 C 0.2450(5) 0.1521(9) 0.5075(7) 0.032(3) Uani 1 1 d . . .
C25 C 0.2137(4) 0.2413(8) 0.4847(5) 0.022(2) Uani 1 1 d . . .
C26 C 0.1761(5) 0.3903(8) 0.4495(5) 0.028(3) Uani 1 1 d . . .
C27 C 0.1568(6) 0.4879(9) 0.4322(7) 0.032(3) Uani 1 1 d . . .
C28 C 0.2023(6) 0.5411(9) 0.4175(7) 0.042(3) Uani 1 1 d . . .
H28A H 0.2083 0.5158 0.3791 0.063 Uiso 1 1 calc R . .
H28B H 0.2352 0.5371 0.4549 0.063 Uiso 1 1 calc R . .
H28C H 0.1918 0.6037 0.4092 0.063 Uiso 1 1 calc R . .
C29 C 0.1487(6) 0.5289(9) 0.4955(7) 0.038(3) Uani 1 1 d . . .
H29A H 0.1356 0.5901 0.4866 0.057 Uiso 1 1 calc R . .
H29B H 0.1827 0.5288 0.5314 0.057 Uiso 1 1 calc R . .
H29C H 0.1227 0.4930 0.5076 0.057 Uiso 1 1 calc R . .
C30 C 0.1053(6) 0.4939(9) 0.3747(7) 0.043(3) Uani 1 1 d . . .
H30A H 0.1106 0.4676 0.3362 0.064 Uiso 1 1 calc R . .
H30B H 0.0950 0.5565 0.3661 0.064 Uiso 1 1 calc R . .
H30C H 0.0772 0.4615 0.3849 0.064 Uiso 1 1 calc R . .
C31 C 0.2028(6) 0.2972(11) 0.6479(7) 0.047(4) Uani 1 1 d . . .
H31A H 0.2382 0.2863 0.6797 0.070 Uiso 1 1 calc R . .
H31B H 0.2060 0.3356 0.6131 0.070 Uiso 1 1 calc R . .
H31C H 0.1866 0.2404 0.6294 0.070 Uiso 1 1 calc R . .
C32 C 0.1973(6) 0.4259(10) 0.7211(8) 0.063(5) Uani 1 1 d . . .
H32A H 0.2317 0.4069 0.7519 0.095 Uiso 1 1 calc R . .
H32B H 0.1759 0.4526 0.7451 0.095 Uiso 1 1 calc R . .
H32C H 0.2032 0.4698 0.6910 0.095 Uiso 1 1 calc R . .
C33 C 0.1558(6) 0.2783(12) 0.7300(7) 0.058(4) Uani 1 1 d . . .
H33A H 0.1362 0.2268 0.7060 0.087 Uiso 1 1 calc R . .
H33B H 0.1344 0.3083 0.7526 0.087 Uiso 1 1 calc R . .
H33C H 0.1894 0.2582 0.7618 0.087 Uiso 1 1 calc R . .
C34 C 0.1674(5) 0.3435(8) 0.6820(6) 0.028(3) Uani 1 1 d . . .
C35 C 0.1147(4) 0.3745(7) 0.6312(5) 0.024(2) Uani 1 1 d . . .
C36 C 0.0301(5) 0.4387(8) 0.5575(6) 0.031(3) Uani 1 1 d . . .
C37 C -0.0217(6) 0.4889(9) 0.5146(6) 0.029(3) Uani 1 1 d . . .
C38 C -0.0123(6) 0.5250(11) 0.4539(7) 0.044(4) Uani 1 1 d . . .
H38A H -0.0423 0.5630 0.4297 0.066 Uiso 1 1 calc R . .
H38B H -0.0092 0.4753 0.4263 0.066 Uiso 1 1 calc R . .
H38C H 0.0206 0.5601 0.4668 0.066 Uiso 1 1 calc R . .
C39 C -0.0341(6) 0.5658(9) 0.5549(7) 0.048(4) Uani 1 1 d . . .
H39A H -0.0061 0.6111 0.5635 0.072 Uiso 1 1 calc R . .
H39B H -0.0355 0.5424 0.5962 0.072 Uiso 1 1 calc R . .
H39C H -0.0685 0.5926 0.5303 0.072 Uiso 1 1 calc R . .
C40 C -0.0696(5) 0.4224(9) 0.4942(7) 0.038(3) Uani 1 1 d . . .
H40A H -0.1008 0.4517 0.4635 0.056 Uiso 1 1 calc R . .
H40B H -0.0778 0.4037 0.5328 0.056 Uiso 1 1 calc R . .
H40C H -0.0603 0.3701 0.4733 0.056 Uiso 1 1 calc R . .
C41 C 0.3153(6) 0.5839(11) 0.6021(7) 0.052(4) Uani 1 1 d . . .
H41A H 0.3285 0.6392 0.5880 0.062 Uiso 1 1 calc R . .
H41B H 0.2789 0.5719 0.5720 0.062 Uiso 1 1 calc R . .
C42 C 0.3518(7) 0.5064(10) 0.6021(8) 0.053(4) Uani 1 1 d . . .
H42A H 0.3412 0.4765 0.5592 0.064 Uiso 1 1 calc R . .
H42B H 0.3894 0.5257 0.6143 0.064 Uiso 1 1 calc R . .
C43 C 0.3432(11) 0.4478(13) 0.6529(12) 0.089(7) Uani 1 1 d . . .
H43A H 0.3736 0.4068 0.6712 0.107 Uiso 1 1 calc R . .
H43B H 0.3102 0.4125 0.6349 0.107 Uiso 1 1 calc R . .
C44 C 0.3388(8) 0.5134(12) 0.7046(8) 0.061(5) Uani 1 1 d . . .
H44A H 0.3157 0.4891 0.7280 0.073 Uiso 1 1 calc R . .
H44B H 0.3743 0.5267 0.7366 0.073 Uiso 1 1 calc R . .
C45 C 0.4507(6) 0.7149(9) 0.6782(7) 0.040(3) Uani 1 1 d . . .
H45A H 0.4362 0.6901 0.6336 0.048 Uiso 1 1 calc R . .
H45B H 0.4585 0.6651 0.7098 0.048 Uiso 1 1 calc R . .
C46 C 0.5016(5) 0.7695(8) 0.6862(6) 0.033(3) Uani 1 1 d . . .
H46A H 0.5339 0.7326 0.7049 0.040 Uiso 1 1 calc R . .
H46B H 0.5013 0.7941 0.6440 0.040 Uiso 1 1 calc R . .
C47 C 0.4991(6) 0.8431(9) 0.7326(7) 0.042(3) Uani 1 1 d . . .
H47A H 0.5195 0.8960 0.7277 0.050 Uiso 1 1 calc R . .
H47B H 0.5125 0.8227 0.7784 0.050 Uiso 1 1 calc R . .
C48 C 0.4397(6) 0.8624(9) 0.7105(8) 0.050(4) Uani 1 1 d . . .
H48A H 0.4298 0.8886 0.7465 0.060 Uiso 1 1 calc R . .
H48B H 0.4297 0.9048 0.6735 0.060 Uiso 1 1 calc R . .
C49 C 0.4256(7) 0.7244(13) 0.8693(9) 0.065(5) Uani 1 1 d . . .
H49A H 0.4365 0.7845 0.8600 0.078 Uiso 1 1 calc R . .
H49B H 0.4453 0.6797 0.8529 0.078 Uiso 1 1 calc R . .
C50 C 0.4376(6) 0.7126(10) 0.9417(9) 0.054(4) Uani 1 1 d . . .
H50A H 0.4613 0.7606 0.9665 0.065 Uiso 1 1 calc R . .
H50B H 0.4548 0.6544 0.9566 0.065 Uiso 1 1 calc R . .
C51 C 0.3835(7) 0.7175(11) 0.9501(8) 0.053(4) Uani 1 1 d . . .
H51A H 0.3746 0.7797 0.9576 0.064 Uiso 1 1 calc R . .
H51B H 0.3825 0.6803 0.9872 0.064 Uiso 1 1 calc R . .
C52 C 0.3449(6) 0.6820(11) 0.8861(7) 0.043(4) Uani 1 1 d . . .
H52A H 0.3428 0.6162 0.8866 0.052 Uiso 1 1 calc R . .
H52B H 0.3088 0.7072 0.8770 0.052 Uiso 1 1 calc R . .
C53 C 0.2096(5) 0.8127(9) 0.7674(7) 0.038(3) Uani 1 1 d . . .
H53A H 0.1957 0.8741 0.7582 0.045 Uiso 1 1 calc R . .
H53B H 0.2446 0.8149 0.8025 0.045 Uiso 1 1 calc R . .
C54 C 0.1705(6) 0.7541(9) 0.7880(6) 0.038(3) Uani 1 1 d . . .
H54A H 0.1335 0.7760 0.7688 0.046 Uiso 1 1 calc R . .
H54B H 0.1803 0.7521 0.8360 0.046 Uiso 1 1 calc R . .
C55 C 0.1775(6) 0.6624(9) 0.7602(7) 0.041(3) Uani 1 1 d . . .
H55A H 0.1456 0.6246 0.7531 0.049 Uiso 1 1 calc R . .
H55B H 0.2092 0.6309 0.7892 0.049 Uiso 1 1 calc R . .
C56 C 0.1847(6) 0.6888(9) 0.6946(7) 0.044(3) Uani 1 1 d . . .
H56A H 0.2048 0.6424 0.6802 0.053 Uiso 1 1 calc R . .
H56B H 0.1498 0.6975 0.6601 0.053 Uiso 1 1 calc R . .
C57 C 0.3396(6) 0.9825(11) 0.8186(7) 0.052(4) Uani 1 1 d . . .
H57A H 0.3748 1.0114 0.8288 0.063 Uiso 1 1 calc R . .
H57B H 0.3407 0.9407 0.8542 0.063 Uiso 1 1 calc R . .
C58 C 0.2947(8) 1.0538(13) 0.8094(11) 0.075(7) Uani 1 1 d . . .
H58A H 0.2631 1.0281 0.8172 0.090 Uiso 1 1 calc R . .
H58B H 0.3076 1.1057 0.8384 0.090 Uiso 1 1 calc R . .
C59 C 0.2827(7) 1.0784(11) 0.7387(9) 0.069(5) Uani 1 1 d . . .
H59A H 0.2447 1.0947 0.7184 0.083 Uiso 1 1 calc R . .
H59B H 0.3049 1.1294 0.7347 0.083 Uiso 1 1 calc R . .
C60 C 0.2955(7) 0.9975(12) 0.7068(8) 0.060(5) Uani 1 1 d . . .
H60A H 0.2623 0.9686 0.6790 0.072 Uiso 1 1 calc R . .
H60B H 0.3168 1.0142 0.6791 0.072 Uiso 1 1 calc R . .
C61 C 0.3028(6) 0.8454(11) 0.5418(8) 0.049(4) Uani 1 1 d . . .
H61A H 0.3383 0.8166 0.5564 0.059 Uiso 1 1 calc R . .
H61B H 0.3075 0.9105 0.5394 0.059 Uiso 1 1 calc R . .
C62 C 0.2687(7) 0.8090(14) 0.4767(8) 0.067(5) Uani 1 1 d . . .
H62A H 0.2766 0.7453 0.4724 0.080 Uiso 1 1 calc R . .
H62B H 0.2744 0.8427 0.4406 0.080 Uiso 1 1 calc R . .
C63 C 0.2121(7) 0.8212(12) 0.4769(8) 0.060(5) Uani 1 1 d . . .
H63A H 0.1989 0.8822 0.4633 0.072 Uiso 1 1 calc R . .
H63B H 0.1875 0.7775 0.4480 0.072 Uiso 1 1 calc R . .
C64 C 0.2182(6) 0.8048(12) 0.5474(8) 0.056(4) Uani 1 1 d . . .
H64A H 0.1939 0.8439 0.5609 0.067 Uiso 1 1 calc R . .
H64B H 0.2096 0.7421 0.5537 0.067 Uiso 1 1 calc R . .
K1 K 0.31817(16) 0.7647(2) 0.71210(17) 0.0415(8) Uani 1 1 d G . .
N1 N 0.1389(4) 0.3284(6) 0.4520(4) 0.0205(18) Uani 1 1 d U . .
N2 N 0.1609(4) 0.2434(6) 0.4727(4) 0.027(2) Uani 1 1 d . . .
N3 N 0.0439(4) 0.3614(6) 0.5352(5) 0.025(2) Uani 1 1 d U . .
N4 N 0.0912(4) 0.3240(6) 0.5749(4) 0.0217(15) Uani 1 1 d . . .
N5 N -0.0083(4) 0.2594(6) 0.3668(4) 0.0233(19) Uani 1 1 d . . .
N6 N -0.0290(3) 0.2171(6) 0.4099(5) 0.026(2) Uani 1 1 d . . .
N7 N 0.0674(4) 0.0787(6) 0.4439(5) 0.0217(15) Uani 1 1 d . . .
N8 N 0.0711(4) 0.0817(6) 0.5100(4) 0.021(2) Uani 1 1 d U . .
O1 O 0.2735(4) 0.8241(7) 0.5862(5) 0.048(3) Uani 1 1 d . . .
O2 O 0.2151(4) 0.7734(6) 0.7093(5) 0.044(2) Uani 1 1 d . . .
O3 O 0.3152(5) 0.5930(7) 0.6680(5) 0.051(3) Uani 1 1 d . . .
O4 O 0.3688(5) 0.7128(9) 0.8382(6) 0.071(4) Uani 1 1 d . . .
O5 O 0.3254(4) 0.9369(7) 0.7578(5) 0.049(3) Uani 1 1 d . . .
O6 O 0.4127(4) 0.7768(6) 0.6905(6) 0.050(3) Uani 1 1 d . . .
P1 P 0.24168(13) 0.3463(2) 0.47189(17) 0.0321(7) Uani 1 1 d . . .
P2 P 0.07623(12) 0.47212(19) 0.63341(14) 0.0277(6) Uani 1 1 d . . .
P3 P 0.07124(17) -0.08987(18) 0.47910(18) 0.0274(7) Uani 1 1 d . . .
P4 P -0.10749(12) 0.2204(2) 0.29752(14) 0.0293(7) Uani 1 1 d . . .
Sm1 Sm 0.06672(3) 0.23869(3) 0.47111(3) 0.01956(13) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C4 1.511(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.539(17) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.523(18) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.506(17) . ?
C5 N5 1.325(14) . ?
C5 P4 1.770(12) . ?
C6 N6 1.338(14) . ?
C6 C7 1.530(17) . ?
C6 P4 1.745(12) . ?
C7 C8 1.491(18) . ?
C7 C10 1.506(18) . ?
C7 C9 1.561(18) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C14 1.566(19) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C14 1.505(19) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.51(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.512(17) . ?
C15 N8 1.357(15) . ?
C15 P3 1.745(13) . ?
C16 N7 1.322(15) . ?
C16 C17 1.512(18) . ?
C16 P3 1.754(12) . ?
C17 C19 1.526(19) . ?
C17 C18 1.537(19) . ?
C17 C20 1.538(19) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C24 1.564(16) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C24 1.559(18) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.500(17) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.538(16) . ?
C25 N2 1.317(13) . ?
C25 P1 1.769(11) . ?
C26 N1 1.347(14) . ?
C26 C27 1.526(18) . ?
C26 P1 1.742(12) . ?
C27 C30 1.490(19) . ?
C27 C28 1.541(17) . ?
C27 C29 1.560(18) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C34 1.515(18) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C34 1.531(17) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.506(18) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.510(16) . ?
C35 N4 1.372(13) . ?
C35 P2 1.764(12) . ?
C36 N3 1.329(14) . ?
C36 C37 1.543(18) . ?
C36 P2 1.737(13) . ?
C37 C38 1.495(19) . ?
C37 C39 1.522(18) . ?
C37 C40 1.534(18) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O3 1.414(17) . ?
C41 C42 1.49(2) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.46(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.50(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 O3 1.428(19) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 O6 1.436(16) . ?
C45 C46 1.513(18) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.484(17) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.489(19) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 O6 1.437(15) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 O4 1.42(2) . ?
C49 C50 1.48(2) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.49(2) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.50(2) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 O4 1.438(18) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 O2 1.417(16) . ?
C53 C54 1.510(18) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.510(17) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.527(18) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 O2 1.454(15) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 O5 1.397(16) . ?
C57 C58 1.54(2) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.48(3) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.47(2) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 O5 1.421(18) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 O1 1.438(17) . ?
C61 C62 1.48(2) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.49(2) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.48(2) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 O1 1.432(17) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
K1 O6 2.665(10) . ?
K1 O2 2.676(10) . ?
K1 O4 2.684(12) . ?
K1 O3 2.689(11) . ?
K1 O1 2.695(11) . ?
K1 O5 2.699(11) . ?
N1 N2 1.387(12) . ?
N1 Sm1 2.445(9) . ?
N2 Sm1 2.450(10) . ?
N3 N4 1.360(12) . ?
N3 Sm1 2.458(8) . ?
N4 Sm1 2.439(8) . ?
N5 N6 1.364(12) . ?
N5 Sm1 2.444(9) . ?
N6 Sm1 2.424(8) . ?
N7 N8 1.382(11) . ?
N7 Sm1 2.426(9) . ?
N8 Sm1 2.444(10) . ?

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 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C1 111.0(11) . . ?
C5 C4 C3 110.2(10) . . ?
C1 C4 C3 108.0(12) . . ?
C5 C4 C2 109.4(11) . . ?
C1 C4 C2 108.9(11) . . ?
C3 C4 C2 109.2(11) . . ?
N5 C5 C4 122.1(11) . . ?
N5 C5 P4 112.4(8) . . ?
C4 C5 P4 125.5(9) . . ?
N6 C6 C7 118.1(10) . . ?
N6 C6 P4 113.2(8) . . ?
C7 C6 P4 128.4(9) . . ?
C8 C7 C10 112.3(12) . . ?
C8 C7 C6 110.2(11) . . ?
C10 C7 C6 109.9(11) . . ?
C8 C7 C9 108.7(11) . . ?
C10 C7 C9 109.5(12) . . ?
C6 C7 C9 106.0(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 H11A 109.5 . . ?
C14 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C14 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 H12A 109.5 . . ?
C14 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C14 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 C15 111.2(11) . . ?
C12 C14 C13 110.2(15) . . ?
C15 C14 C13 110.2(11) . . ?
C12 C14 C11 107.9(13) . . ?
C15 C14 C11 108.6(12) . . ?
C13 C14 C11 108.7(13) . . ?
N8 C15 C14 118.0(11) . . ?
N8 C15 P3 114.1(9) . . ?
C14 C15 P3 127.9(9) . . ?
N7 C16 C17 117.8(11) . . ?
N7 C16 P3 113.6(9) . . ?
C17 C16 P3 128.5(9) . . ?
C16 C17 C19 110.3(11) . . ?
C16 C17 C18 111.0(11) . . ?
C19 C17 C18 109.2(12) . . ?
C16 C17 C20 110.7(11) . . ?
C19 C17 C20 108.5(11) . . ?
C18 C17 C20 107.0(12) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 H21A 109.5 . . ?
C24 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C24 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C24 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23 C24 C25 111.8(10) . . ?
C23 C24 C22 110.7(11) . . ?
C25 C24 C22 108.6(10) . . ?
C23 C24 C21 108.7(11) . . ?
C25 C24 C21 108.8(10) . . ?
C22 C24 C21 108.0(10) . . ?
N2 C25 C24 119.5(10) . . ?
N2 C25 P1 114.2(8) . . ?
C24 C25 P1 126.3(8) . . ?
N1 C26 C27 117.5(11) . . ?
N1 C26 P1 113.3(8) . . ?
C27 C26 P1 129.1(9) . . ?
C30 C27 C26 112.9(11) . . ?
C30 C27 C28 110.3(12) . . ?
C26 C27 C28 108.3(11) . . ?
C30 C27 C29 110.1(12) . . ?
C26 C27 C29 106.5(11) . . ?
C28 C27 C29 108.6(11) . . ?
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 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 H31A 109.5 . . ?
C34 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C34 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 H32A 109.5 . . ?
C34 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C34 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C33 C34 C35 109.8(11) . . ?
C33 C34 C31 109.5(12) . . ?
C35 C34 C31 110.3(10) . . ?
C33 C34 C32 108.3(12) . . ?
C35 C34 C32 109.2(11) . . ?
C31 C34 C32 109.6(13) . . ?
N4 C35 C34 120.0(10) . . ?
N4 C35 P2 111.9(8) . . ?
C34 C35 P2 128.2(8) . . ?
N3 C36 C37 119.1(11) . . ?
N3 C36 P2 112.9(9) . . ?
C37 C36 P2 128.0(9) . . ?
C38 C37 C39 110.7(12) . . ?
C38 C37 C40 109.6(12) . . ?
C39 C37 C40 109.1(12) . . ?
C38 C37 C36 108.7(11) . . ?
C39 C37 C36 109.3(11) . . ?
C40 C37 C36 109.5(10) . . ?
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 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 C42 106.7(12) . . ?
O3 C41 H41A 110.4 . . ?
C42 C41 H41A 110.4 . . ?
O3 C41 H41B 110.4 . . ?
C42 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
C43 C42 C41 101.3(15) . . ?
C43 C42 H42A 111.5 . . ?
C41 C42 H42A 111.5 . . ?
C43 C42 H42B 111.5 . . ?
C41 C42 H42B 111.5 . . ?
H42A C42 H42B 109.3 . . ?
C42 C43 C44 103.7(14) . . ?
C42 C43 H43A 111.0 . . ?
C44 C43 H43A 111.0 . . ?
C42 C43 H43B 111.0 . . ?
C44 C43 H43B 111.0 . . ?
H43A C43 H43B 109.0 . . ?
O3 C44 C43 104.5(14) . . ?
O3 C44 H44A 110.9 . . ?
C43 C44 H44A 110.9 . . ?
O3 C44 H44B 110.9 . . ?
C43 C44 H44B 110.9 . . ?
H44A C44 H44B 108.9 . . ?
O6 C45 C46 106.1(10) . . ?
O6 C45 H45A 110.5 . . ?
C46 C45 H45A 110.5 . . ?
O6 C45 H45B 110.5 . . ?
C46 C45 H45B 110.5 . . ?
H45A C45 H45B 108.7 . . ?
C47 C46 C45 103.3(11) . . ?
C47 C46 H46A 111.1 . . ?
C45 C46 H46A 111.1 . . ?
C47 C46 H46B 111.1 . . ?
C45 C46 H46B 111.1 . . ?
H46A C46 H46B 109.1 . . ?
C46 C47 C48 101.6(11) . . ?
C46 C47 H47A 111.4 . . ?
C48 C47 H47A 111.4 . . ?
C46 C47 H47B 111.4 . . ?
C48 C47 H47B 111.4 . . ?
H47A C47 H47B 109.3 . . ?
O6 C48 C47 106.4(11) . . ?
O6 C48 H48A 110.4 . . ?
C47 C48 H48A 110.4 . . ?
O6 C48 H48B 110.4 . . ?
C47 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?
O4 C49 C50 107.4(13) . . ?
O4 C49 H49A 110.2 . . ?
C50 C49 H49A 110.2 . . ?
O4 C49 H49B 110.2 . . ?
C50 C49 H49B 110.2 . . ?
H49A C49 H49B 108.5 . . ?
C49 C50 C51 104.0(14) . . ?
C49 C50 H50A 111.0 . . ?
C51 C50 H50A 111.0 . . ?
C49 C50 H50B 111.0 . . ?
C51 C50 H50B 111.0 . . ?
H50A C50 H50B 109.0 . . ?
C50 C51 C52 104.5(13) . . ?
C50 C51 H51A 110.8 . . ?
C52 C51 H51A 110.8 . . ?
C50 C51 H51B 110.8 . . ?
C52 C51 H51B 110.8 . . ?
H51A C51 H51B 108.9 . . ?
O4 C52 C51 102.7(12) . . ?
O4 C52 H52A 111.2 . . ?
C51 C52 H52A 111.2 . . ?
O4 C52 H52B 111.2 . . ?
C51 C52 H52B 111.2 . . ?
H52A C52 H52B 109.1 . . ?
O2 C53 C54 107.4(10) . . ?
O2 C53 H53A 110.2 . . ?
C54 C53 H53A 110.2 . . ?
O2 C53 H53B 110.2 . . ?
C54 C53 H53B 110.2 . . ?
H53A C53 H53B 108.5 . . ?
C53 C54 C55 102.4(10) . . ?
C53 C54 H54A 111.3 . . ?
C55 C54 H54A 111.3 . . ?
C53 C54 H54B 111.3 . . ?
C55 C54 H54B 111.3 . . ?
H54A C54 H54B 109.2 . . ?
C54 C55 C56 101.6(10) . . ?
C54 C55 H55A 111.4 . . ?
C56 C55 H55A 111.4 . . ?
C54 C55 H55B 111.4 . . ?
C56 C55 H55B 111.4 . . ?
H55A C55 H55B 109.3 . . ?
O2 C56 C55 104.2(10) . . ?
O2 C56 H56A 110.9 . . ?
C55 C56 H56A 110.9 . . ?
O2 C56 H56B 110.9 . . ?
C55 C56 H56B 110.9 . . ?
H56A C56 H56B 108.9 . . ?
O5 C57 C58 104.8(12) . . ?
O5 C57 H57A 110.8 . . ?
C58 C57 H57A 110.8 . . ?
O5 C57 H57B 110.8 . . ?
C58 C57 H57B 110.8 . . ?
H57A C57 H57B 108.9 . . ?
C59 C58 C57 100.9(14) . . ?
C59 C58 H58A 111.6 . . ?
C57 C58 H58A 111.6 . . ?
C59 C58 H58B 111.6 . . ?
C57 C58 H58B 111.6 . . ?
H58A C58 H58B 109.4 . . ?
C60 C59 C58 105.8(14) . . ?
C60 C59 H59A 110.6 . . ?
C58 C59 H59A 110.6 . . ?
C60 C59 H59B 110.6 . . ?
C58 C59 H59B 110.6 . . ?
H59A C59 H59B 108.7 . . ?
O5 C60 C59 107.8(14) . . ?
O5 C60 H60A 110.1 . . ?
C59 C60 H60A 110.1 . . ?
O5 C60 H60B 110.1 . . ?
C59 C60 H60B 110.1 . . ?
H60A C60 H60B 108.5 . . ?
O1 C61 C62 104.7(13) . . ?
O1 C61 H61A 110.8 . . ?
C62 C61 H61A 110.8 . . ?
O1 C61 H61B 110.8 . . ?
C62 C61 H61B 110.8 . . ?
H61A C61 H61B 108.9 . . ?
C61 C62 C63 103.9(14) . . ?
C61 C62 H62A 111.0 . . ?
C63 C62 H62A 111.0 . . ?
C61 C62 H62B 111.0 . . ?
C63 C62 H62B 111.0 . . ?
H62A C62 H62B 109.0 . . ?
C64 C63 C62 102.3(13) . . ?
C64 C63 H63A 111.3 . . ?
C62 C63 H63A 111.3 . . ?
C64 C63 H63B 111.3 . . ?
C62 C63 H63B 111.3 . . ?
H63A C63 H63B 109.2 . . ?
O1 C64 C63 107.5(13) . . ?
O1 C64 H64A 110.2 . . ?
C63 C64 H64A 110.2 . . ?
O1 C64 H64B 110.2 . . ?
C63 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
O6 K1 O2 167.5(3) . . ?
O6 K1 O4 91.1(4) . . ?
O2 K1 O4 101.0(4) . . ?
O6 K1 O3 85.5(3) . . ?
O2 K1 O3 97.3(3) . . ?
O4 K1 O3 91.8(4) . . ?
O6 K1 O1 85.5(3) . . ?
O2 K1 O1 82.3(3) . . ?
O4 K1 O1 175.9(4) . . ?
O3 K1 O1 90.2(3) . . ?
O6 K1 O5 92.4(3) . . ?
O2 K1 O5 84.9(3) . . ?
O4 K1 O5 87.3(4) . . ?
O3 K1 O5 177.8(4) . . ?
O1 K1 O5 90.6(3) . . ?
C26 N1 N2 113.2(9) . . ?
C26 N1 Sm1 168.3(7) . . ?
N2 N1 Sm1 73.7(5) . . ?
C25 N2 N1 112.3(9) . . ?
C25 N2 Sm1 169.8(7) . . ?
N1 N2 Sm1 73.3(5) . . ?
C36 N3 N4 115.1(9) . . ?
C36 N3 Sm1 167.0(8) . . ?
N4 N3 Sm1 73.1(5) . . ?
N3 N4 C35 112.0(8) . . ?
N3 N4 Sm1 74.6(5) . . ?
C35 N4 Sm1 168.5(7) . . ?
C5 N5 N6 114.0(9) . . ?
C5 N5 Sm1 171.0(8) . . ?
N6 N5 Sm1 72.9(5) . . ?
C6 N6 N5 113.0(9) . . ?
C6 N6 Sm1 170.2(8) . . ?
N5 N6 Sm1 74.6(5) . . ?
C16 N7 N8 114.1(10) . . ?
C16 N7 Sm1 171.6(8) . . ?
N8 N7 Sm1 74.2(6) . . ?
C15 N8 N7 111.1(10) . . ?
C15 N8 Sm1 176.0(8) . . ?
N7 N8 Sm1 72.8(6) . . ?
C64 O1 C61 108.6(11) . . ?
C64 O1 K1 121.9(9) . . ?
C61 O1 K1 125.5(8) . . ?
C53 O2 C56 109.4(10) . . ?
C53 O2 K1 113.3(7) . . ?
C56 O2 K1 115.8(8) . . ?
C41 O3 C44 108.9(12) . . ?
C41 O3 K1 115.3(9) . . ?
C44 O3 K1 128.5(9) . . ?
C49 O4 C52 109.9(12) . . ?
C49 O4 K1 121.6(10) . . ?
C52 O4 K1 128.1(9) . . ?
C57 O5 C60 108.5(12) . . ?
C57 O5 K1 138.7(9) . . ?
C60 O5 K1 111.0(9) . . ?
C45 O6 C48 108.0(10) . . ?
C45 O6 K1 136.6(8) . . ?
C48 O6 K1 113.5(8) . . ?
C26 P1 C25 87.0(5) . . ?
C36 P2 C35 88.2(5) . . ?
C15 P3 C16 87.2(5) . . ?
C6 P4 C5 87.3(5) . . ?
N6 Sm1 N7 80.4(3) . . ?
N6 Sm1 N4 117.9(3) . . ?
N7 Sm1 N4 134.1(3) . . ?
N6 Sm1 N8 89.0(3) . . ?
N7 Sm1 N8 33.0(3) . . ?
N4 Sm1 N8 102.1(3) . . ?
N6 Sm1 N5 32.5(3) . . ?
N7 Sm1 N5 88.3(3) . . ?
N4 Sm1 N5 130.6(3) . . ?
N8 Sm1 N5 111.1(3) . . ?
N6 Sm1 N1 134.0(3) . . ?
N7 Sm1 N1 114.6(3) . . ?
N4 Sm1 N1 83.8(3) . . ?
N8 Sm1 N1 128.0(3) . . ?
N5 Sm1 N1 102.0(3) . . ?
N6 Sm1 N2 149.5(3) . . ?
N7 Sm1 N2 86.8(3) . . ?
N4 Sm1 N2 90.9(3) . . ?
N8 Sm1 N2 95.1(3) . . ?
N5 Sm1 N2 120.3(3) . . ?
N1 Sm1 N2 32.9(3) . . ?
N6 Sm1 N3 89.9(3) . . ?
N7 Sm1 N3 150.3(3) . . ?
N4 Sm1 N3 32.2(3) . . ?
N8 Sm1 N3 119.8(3) . . ?
N5 Sm1 N3 98.4(3) . . ?
N1 Sm1 N3 92.3(3) . . ?
N2 Sm1 N3 113.6(3) . . ?

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
C1 C4 C5 N5 153.3(11) . . . . ?
C3 C4 C5 N5 33.7(16) . . . . ?
C2 C4 C5 N5 -86.5(14) . . . . ?
C1 C4 C5 P4 -26.0(16) . . . . ?
C3 C4 C5 P4 -145.7(10) . . . . ?
C2 C4 C5 P4 94.2(13) . . . . ?
N6 C6 C7 C8 49.2(16) . . . . ?
P4 C6 C7 C8 -136.3(11) . . . . ?
N6 C6 C7 C10 173.5(11) . . . . ?
P4 C6 C7 C10 -12.0(17) . . . . ?
N6 C6 C7 C9 -68.3(13) . . . . ?
P4 C6 C7 C9 106.3(12) . . . . ?
C12 C14 C15 N8 170.4(13) . . . . ?
C13 C14 C15 N8 47.9(17) . . . . ?
C11 C14 C15 N8 -71.0(15) . . . . ?
C12 C14 C15 P3 -9.1(18) . . . . ?
C13 C14 C15 P3 -131.5(13) . . . . ?
C11 C14 C15 P3 109.5(13) . . . . ?
N7 C16 C17 C19 -65.7(15) . . . . ?
P3 C16 C17 C19 110.1(13) . . . . ?
N7 C16 C17 C18 55.5(16) . . . . ?
P3 C16 C17 C18 -128.7(12) . . . . ?
N7 C16 C17 C20 174.1(11) . . . . ?
P3 C16 C17 C20 -10.1(18) . . . . ?
C23 C24 C25 N2 -16.4(16) . . . . ?
C22 C24 C25 N2 106.1(11) . . . . ?
C21 C24 C25 N2 -136.4(10) . . . . ?
C23 C24 C25 P1 163.8(9) . . . . ?
C22 C24 C25 P1 -73.7(12) . . . . ?
C21 C24 C25 P1 43.7(14) . . . . ?
N1 C26 C27 C30 -45.4(15) . . . . ?
P1 C26 C27 C30 138.7(11) . . . . ?
N1 C26 C27 C28 -167.9(10) . . . . ?
P1 C26 C27 C28 16.2(16) . . . . ?
N1 C26 C27 C29 75.5(14) . . . . ?
P1 C26 C27 C29 -100.4(12) . . . . ?
C33 C34 C35 N4 -86.4(14) . . . . ?
C31 C34 C35 N4 34.4(15) . . . . ?
C32 C34 C35 N4 154.9(12) . . . . ?
C33 C34 C35 P2 93.4(13) . . . . ?
C31 C34 C35 P2 -145.8(10) . . . . ?
C32 C34 C35 P2 -25.2(16) . . . . ?
N3 C36 C37 C38 -68.5(15) . . . . ?
P2 C36 C37 C38 109.4(12) . . . . ?
N3 C36 C37 C39 170.7(11) . . . . ?
P2 C36 C37 C39 -11.5(16) . . . . ?
N3 C36 C37 C40 51.2(15) . . . . ?
P2 C36 C37 C40 -130.9(11) . . . . ?
O3 C41 C42 C43 32.6(18) . . . . ?
C41 C42 C43 C44 -38(2) . . . . ?
C42 C43 C44 O3 31(2) . . . . ?
O6 C45 C46 C47 26.5(14) . . . . ?
C45 C46 C47 C48 -36.9(13) . . . . ?
C46 C47 C48 O6 35.2(14) . . . . ?
O4 C49 C50 C51 -14.0(18) . . . . ?
C49 C50 C51 C52 29.6(17) . . . . ?
C50 C51 C52 O4 -34.0(16) . . . . ?
O2 C53 C54 C55 26.7(14) . . . . ?
C53 C54 C55 C56 -37.4(13) . . . . ?
C54 C55 C56 O2 35.6(14) . . . . ?
O5 C57 C58 C59 -34.9(17) . . . . ?
C57 C58 C59 C60 28.5(18) . . . . ?
C58 C59 C60 O5 -13.2(19) . . . . ?
O1 C61 C62 C63 33.4(18) . . . . ?
C61 C62 C63 C64 -35.2(19) . . . . ?
C62 C63 C64 O1 24.5(19) . . . . ?
C27 C26 N1 N2 -175.6(9) . . . . ?
P1 C26 N1 N2 0.9(11) . . . . ?
C27 C26 N1 Sm1 -51(4) . . . . ?
P1 C26 N1 Sm1 126(3) . . . . ?
C24 C25 N2 N1 -179.3(9) . . . . ?
P1 C25 N2 N1 0.5(11) . . . . ?
C24 C25 N2 Sm1 59(5) . . . . ?
P1 C25 N2 Sm1 -121(4) . . . . ?
C26 N1 N2 C25 -0.9(12) . . . . ?
Sm1 N1 N2 C25 -170.9(8) . . . . ?
C26 N1 N2 Sm1 170.0(8) . . . . ?
C37 C36 N3 N4 177.3(10) . . . . ?
P2 C36 N3 N4 -0.9(12) . . . . ?
C37 C36 N3 Sm1 51(4) . . . . ?
P2 C36 N3 Sm1 -128(3) . . . . ?
C36 N3 N4 C35 0.9(13) . . . . ?
Sm1 N3 N4 C35 170.0(8) . . . . ?
C36 N3 N4 Sm1 -169.1(9) . . . . ?
C34 C35 N4 N3 179.3(10) . . . . ?
P2 C35 N4 N3 -0.6(11) . . . . ?
C34 C35 N4 Sm1 -57(4) . . . . ?
P2 C35 N4 Sm1 123(3) . . . . ?
C4 C5 N5 N6 -179.4(10) . . . . ?
P4 C5 N5 N6 0.0(12) . . . . ?
C4 C5 N5 Sm1 -40(5) . . . . ?
P4 C5 N5 Sm1 139(4) . . . . ?
C7 C6 N6 N5 174.7(10) . . . . ?
P4 C6 N6 N5 -0.7(12) . . . . ?
C7 C6 N6 Sm1 35(5) . . . . ?
P4 C6 N6 Sm1 -140(4) . . . . ?
C5 N5 N6 C6 0.4(13) . . . . ?
Sm1 N5 N6 C6 -173.4(9) . . . . ?
C5 N5 N6 Sm1 173.8(9) . . . . ?
C17 C16 N7 N8 178.2(10) . . . . ?
P3 C16 N7 N8 1.8(12) . . . . ?
C17 C16 N7 Sm1 -7(7) . . . . ?
P3 C16 N7 Sm1 176(5) . . . . ?
C14 C15 N8 N7 -178.2(10) . . . . ?
P3 C15 N8 N7 1.4(11) . . . . ?
C14 C15 N8 Sm1 -14(13) . . . . ?
P3 C15 N8 Sm1 165(11) . . . . ?
C16 N7 N8 C15 -2.0(11) . . . . ?
Sm1 N7 N8 C15 178.8(9) . . . . ?
C16 N7 N8 Sm1 179.2(9) . . . . ?
C63 C64 O1 C61 -4.2(18) . . . . ?
C63 C64 O1 K1 -162.7(10) . . . . ?
C62 C61 O1 C64 -18.2(17) . . . . ?
C62 C61 O1 K1 139.3(11) . . . . ?
O6 K1 O1 C64 155.1(11) . . . . ?
O2 K1 O1 C64 -27.7(11) . . . . ?
O4 K1 O1 C64 -172(6) . . . . ?
O3 K1 O1 C64 69.6(11) . . . . ?
O5 K1 O1 C64 -112.5(11) . . . . ?
O6 K1 O1 C61 0.4(11) . . . . ?
O2 K1 O1 C61 177.5(11) . . . . ?
O4 K1 O1 C61 33(7) . . . . ?
O3 K1 O1 C61 -85.2(11) . . . . ?
O5 K1 O1 C61 92.8(11) . . . . ?
C54 C53 O2 C56 -4.2(14) . . . . ?
C54 C53 O2 K1 -135.1(8) . . . . ?
C55 C56 O2 C53 -19.8(14) . . . . ?
C55 C56 O2 K1 109.7(10) . . . . ?
O6 K1 O2 C53 -123.0(15) . . . . ?
O4 K1 O2 C53 41.4(9) . . . . ?
O3 K1 O2 C53 134.6(8) . . . . ?
O1 K1 O2 C53 -136.2(9) . . . . ?
O5 K1 O2 C53 -44.9(8) . . . . ?
O6 K1 O2 C56 109.4(16) . . . . ?
O4 K1 O2 C56 -86.2(9) . . . . ?
O3 K1 O2 C56 7.0(9) . . . . ?
O1 K1 O2 C56 96.2(8) . . . . ?
O5 K1 O2 C56 -172.5(8) . . . . ?
C42 C41 O3 C44 -13.6(17) . . . . ?
C42 C41 O3 K1 139.1(10) . . . . ?
C43 C44 O3 C41 -10.7(19) . . . . ?
C43 C44 O3 K1 -158.8(13) . . . . ?
O6 K1 O3 C41 -60.5(10) . . . . ?
O2 K1 O3 C41 107.2(10) . . . . ?
O4 K1 O3 C41 -151.5(10) . . . . ?
O1 K1 O3 C41 25.0(10) . . . . ?
O5 K1 O3 C41 -85(8) . . . . ?
O6 K1 O3 C44 85.8(13) . . . . ?
O2 K1 O3 C44 -106.4(12) . . . . ?
O4 K1 O3 C44 -5.1(13) . . . . ?
O1 K1 O3 C44 171.4(12) . . . . ?
O5 K1 O3 C44 61(9) . . . . ?
C50 C49 O4 C52 -7.8(19) . . . . ?
C50 C49 O4 K1 165.0(10) . . . . ?
C51 C52 O4 C49 26.0(17) . . . . ?
C51 C52 O4 K1 -146.2(10) . . . . ?
O6 K1 O4 C49 15.6(13) . . . . ?
O2 K1 O4 C49 -161.1(12) . . . . ?
O3 K1 O4 C49 101.1(13) . . . . ?
O1 K1 O4 C49 -17(7) . . . . ?
O5 K1 O4 C49 -76.8(13) . . . . ?
O6 K1 O4 C52 -173.1(12) . . . . ?
O2 K1 O4 C52 10.2(13) . . . . ?
O3 K1 O4 C52 -87.5(13) . . . . ?
O1 K1 O4 C52 154(5) . . . . ?
O5 K1 O4 C52 94.5(13) . . . . ?
C58 C57 O5 C60 28.2(17) . . . . ?
C58 C57 O5 K1 -134.2(13) . . . . ?
C59 C60 O5 C57 -10.0(18) . . . . ?
C59 C60 O5 K1 157.7(11) . . . . ?
O6 K1 O5 C57 -100.9(14) . . . . ?
O2 K1 O5 C57 91.4(14) . . . . ?
O4 K1 O5 C57 -9.9(14) . . . . ?
O3 K1 O5 C57 -76(9) . . . . ?
O1 K1 O5 C57 173.6(14) . . . . ?
O6 K1 O5 C60 97.0(10) . . . . ?
O2 K1 O5 C60 -70.7(10) . . . . ?
O4 K1 O5 C60 -172.0(10) . . . . ?
O3 K1 O5 C60 122(8) . . . . ?
O1 K1 O5 C60 11.5(10) . . . . ?
C46 C45 O6 C48 -4.6(15) . . . . ?
C46 C45 O6 K1 -167.4(9) . . . . ?
C47 C48 O6 C45 -19.2(16) . . . . ?
C47 C48 O6 K1 148.0(9) . . . . ?
O2 K1 O6 C45 -117.9(16) . . . . ?
O4 K1 O6 C45 77.4(13) . . . . ?
O3 K1 O6 C45 -14.3(13) . . . . ?
O1 K1 O6 C45 -104.8(13) . . . . ?
O5 K1 O6 C45 164.7(13) . . . . ?
O2 K1 O6 C48 80.0(19) . . . . ?
O4 K1 O6 C48 -84.7(10) . . . . ?
O3 K1 O6 C48 -176.4(10) . . . . ?
O1 K1 O6 C48 93.1(10) . . . . ?
O5 K1 O6 C48 2.7(10) . . . . ?
N1 C26 P1 C25 -0.5(8) . . . . ?
C27 C26 P1 C25 175.5(11) . . . . ?
N2 C25 P1 C26 0.0(8) . . . . ?
C24 C25 P1 C26 179.8(10) . . . . ?
N3 C36 P2 C35 0.4(9) . . . . ?
C37 C36 P2 C35 -177.5(11) . . . . ?
N4 C35 P2 C36 0.1(9) . . . . ?
C34 C35 P2 C36 -179.8(11) . . . . ?
N8 C15 P3 C16 -0.4(10) . . . . ?
C14 C15 P3 C16 179.1(11) . . . . ?
N7 C16 P3 C15 -0.8(11) . . . . ?
C17 C16 P3 C15 -176.7(11) . . . . ?
N6 C6 P4 C5 0.5(9) . . . . ?
C7 C6 P4 C5 -174.2(11) . . . . ?
N5 C5 P4 C6 -0.3(9) . . . . ?
C4 C5 P4 C6 179.1(11) . . . . ?
C6 N6 Sm1 N7 39(5) . . . . ?
N5 N6 Sm1 N7 -102.2(6) . . . . ?
C6 N6 Sm1 N4 -96(5) . . . . ?
N5 N6 Sm1 N4 122.7(5) . . . . ?
C6 N6 Sm1 N8 7(5) . . . . ?
N5 N6 Sm1 N8 -134.2(6) . . . . ?
C6 N6 Sm1 N5 142(5) . . . . ?
C6 N6 Sm1 N1 154(4) . . . . ?
N5 N6 Sm1 N1 12.8(7) . . . . ?
C6 N6 Sm1 N2 106(5) . . . . ?
N5 N6 Sm1 N2 -35.8(9) . . . . ?
C6 N6 Sm1 N3 -112(5) . . . . ?
N5 N6 Sm1 N3 106.0(6) . . . . ?
C16 N7 Sm1 N6 82(6) . . . . ?
N8 N7 Sm1 N6 -103.3(5) . . . . ?
C16 N7 Sm1 N4 -158(6) . . . . ?
N8 N7 Sm1 N4 16.5(6) . . . . ?
C16 N7 Sm1 N8 -175(6) . . . . ?
C16 N7 Sm1 N5 50(6) . . . . ?
N8 N7 Sm1 N5 -135.0(5) . . . . ?
C16 N7 Sm1 N1 -52(6) . . . . ?
N8 N7 Sm1 N1 122.6(5) . . . . ?
C16 N7 Sm1 N2 -70(6) . . . . ?
N8 N7 Sm1 N2 104.5(5) . . . . ?
C16 N7 Sm1 N3 154(6) . . . . ?
N8 N7 Sm1 N3 -30.8(8) . . . . ?
N3 N4 Sm1 N6 -32.6(6) . . . . ?
C35 N4 Sm1 N6 -159(4) . . . . ?
N3 N4 Sm1 N7 -137.0(6) . . . . ?
C35 N4 Sm1 N7 96(4) . . . . ?
N3 N4 Sm1 N8 -127.9(6) . . . . ?
C35 N4 Sm1 N8 106(4) . . . . ?
N3 N4 Sm1 N5 4.0(7) . . . . ?
C35 N4 Sm1 N5 -123(4) . . . . ?
N3 N4 Sm1 N1 104.5(6) . . . . ?
C35 N4 Sm1 N1 -22(4) . . . . ?
N3 N4 Sm1 N2 136.7(6) . . . . ?
C35 N4 Sm1 N2 10(4) . . . . ?
C35 N4 Sm1 N3 -127(4) . . . . ?
C15 N8 Sm1 N6 -91(12) . . . . ?
N7 N8 Sm1 N6 73.7(5) . . . . ?
C15 N8 Sm1 N7 -164(12) . . . . ?
C15 N8 Sm1 N4 28(12) . . . . ?
N7 N8 Sm1 N4 -168.0(5) . . . . ?
C15 N8 Sm1 N5 -115(12) . . . . ?
N7 N8 Sm1 N5 49.3(5) . . . . ?
C15 N8 Sm1 N1 119(12) . . . . ?
N7 N8 Sm1 N1 -76.5(5) . . . . ?
C15 N8 Sm1 N2 120(12) . . . . ?
N7 N8 Sm1 N2 -76.0(5) . . . . ?
C15 N8 Sm1 N3 -1(12) . . . . ?
N7 N8 Sm1 N3 163.0(5) . . . . ?
C5 N5 Sm1 N6 -141(5) . . . . ?
C5 N5 Sm1 N7 -67(5) . . . . ?
N6 N5 Sm1 N7 74.6(6) . . . . ?
C5 N5 Sm1 N4 140(5) . . . . ?
N6 N5 Sm1 N4 -78.5(6) . . . . ?
C5 N5 Sm1 N8 -91(5) . . . . ?
N6 N5 Sm1 N8 50.2(6) . . . . ?
C5 N5 Sm1 N1 48(5) . . . . ?
N6 N5 Sm1 N1 -170.6(5) . . . . ?
C5 N5 Sm1 N2 19(5) . . . . ?
N6 N5 Sm1 N2 159.9(5) . . . . ?
C5 N5 Sm1 N3 142(5) . . . . ?
N6 N5 Sm1 N3 -76.4(6) . . . . ?
C26 N1 Sm1 N6 96(4) . . . . ?
N2 N1 Sm1 N6 -135.4(5) . . . . ?
C26 N1 Sm1 N7 -163(4) . . . . ?
N2 N1 Sm1 N7 -34.7(6) . . . . ?
C26 N1 Sm1 N4 -27(4) . . . . ?
N2 N1 Sm1 N4 101.4(5) . . . . ?
C26 N1 Sm1 N8 -127(4) . . . . ?
N2 N1 Sm1 N8 0.9(6) . . . . ?
C26 N1 Sm1 N5 103(4) . . . . ?
N2 N1 Sm1 N5 -128.4(5) . . . . ?
C26 N1 Sm1 N2 -128(4) . . . . ?
C26 N1 Sm1 N3 4(4) . . . . ?
N2 N1 Sm1 N3 132.5(5) . . . . ?
C25 N2 Sm1 N6 -151(4) . . . . ?
N1 N2 Sm1 N6 84.0(7) . . . . ?
C25 N2 Sm1 N7 -86(4) . . . . ?
N1 N2 Sm1 N7 148.8(5) . . . . ?
C25 N2 Sm1 N4 48(4) . . . . ?
N1 N2 Sm1 N4 -77.1(5) . . . . ?
C25 N2 Sm1 N8 -55(4) . . . . ?
N1 N2 Sm1 N8 -179.3(5) . . . . ?
C25 N2 Sm1 N5 -173(4) . . . . ?
N1 N2 Sm1 N5 62.6(5) . . . . ?
C25 N2 Sm1 N1 125(5) . . . . ?
C25 N2 Sm1 N3 71(5) . . . . ?
N1 N2 Sm1 N3 -53.5(5) . . . . ?
C36 N3 Sm1 N6 -78(4) . . . . ?
N4 N3 Sm1 N6 151.6(6) . . . . ?
C36 N3 Sm1 N7 -148(3) . . . . ?
N4 N3 Sm1 N7 81.6(8) . . . . ?
C36 N3 Sm1 N4 131(4) . . . . ?
C36 N3 Sm1 N8 -167(4) . . . . ?
N4 N3 Sm1 N8 62.8(6) . . . . ?
C36 N3 Sm1 N5 -46(4) . . . . ?
N4 N3 Sm1 N5 -176.9(5) . . . . ?
C36 N3 Sm1 N1 56(4) . . . . ?
N4 N3 Sm1 N1 -74.4(6) . . . . ?
C36 N3 Sm1 N2 82(4) . . . . ?
N4 N3 Sm1 N2 -48.5(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        67.08
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.599
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.141
