# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_l0897a
_database_code_depnum_ccdc_archive 'CCDC 2010902'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H48 K4 N6 P2, 0.5(C2 H3 N)'
_chemical_formula_sum            'C57 H49.50 K4 N6.50 P2'
_chemical_formula_weight         1043.87

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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.0632(12)
_cell_length_b                   12.0672(10)
_cell_length_c                   42.305(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.794(2)
_cell_angle_gamma                90
_cell_volume                     10190.0(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8927
_cell_measurement_theta_min      1.94
_cell_measurement_theta_max      24.68


loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.0217113 0.0634117 0.0122523 0.0301111 0.0120990 -0.0171098
-0.0335800 0.0518483 -0.0109923
'Nonius RMAT' -0.0164973 -0.0634119 0.0122523 -0.0373922 -0.0120987 -0.0171098
0.0289022 -0.0518481 -0.0109923



_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             4344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.458
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6790
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   TWINABS-2012/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            102232
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         1.935
_diffrn_reflns_theta_max         27.686
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             22187
_reflns_number_gt                21465
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_max     0.916
_reflns_Friedel_fraction_full    0.953

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, TWINABS-2012/1'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+5.3544P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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 x determined using 9604 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.335(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         22187
_refine_ls_number_parameters     1270
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.46055(5) 1.21834(8) 0.34809(2) 0.0354(2) Uani 1 1 d . . . . .
K2 K 0.40006(5) 0.90488(8) 0.39294(2) 0.0328(2) Uani 1 1 d . . . . .
K3 K 0.21931(5) 0.99641(8) 0.39553(2) 0.0351(2) Uani 1 1 d . . . . .
K4 K 0.15432(5) 0.64544(8) 0.35929(2) 0.0325(2) Uani 1 1 d . . . . .
P1 P 0.54980(5) 1.10789(8) 0.43500(2) 0.0229(2) Uani 1 1 d . . . . .
N11 N 0.56602(18) 1.2753(3) 0.39352(8) 0.0258(7) Uani 1 1 d . . . . .
N21 N 0.50966(18) 1.0217(3) 0.37786(8) 0.0269(7) Uani 1 1 d . . . . .
N31 N 0.43893(19) 1.0042(3) 0.45070(9) 0.0295(8) Uani 1 1 d . . . . .
C1 C 0.5990(2) 1.0593(4) 0.47044(11) 0.0350(10) Uani 1 1 d . . . . .
H1A H 0.589250 0.980878 0.473807 0.053 Uiso 1 1 calc R U . . .
H1B H 0.587698 1.102531 0.488777 0.053 Uiso 1 1 calc R U . . .
H1C H 0.646747 1.068246 0.467959 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5725(2) 1.2457(3) 0.42553(10) 0.0243(8) Uani 1 1 d . . . . .
C21 C 0.5841(2) 1.3340(3) 0.44639(10) 0.0262(8) Uani 1 1 d . . . . .
C31 C 0.5831(2) 1.4290(3) 0.42620(10) 0.0261(8) Uani 1 1 d . . . . .
C41 C 0.5863(2) 1.5439(4) 0.43148(12) 0.0358(10) Uani 1 1 d . . . . .
H41 H 0.592117 1.572356 0.452518 0.043 Uiso 1 1 calc R U . . .
C51 C 0.5810(2) 1.6150(4) 0.40578(14) 0.0399(11) Uani 1 1 d . . . . .
H51 H 0.582564 1.692704 0.409310 0.048 Uiso 1 1 calc R U . . .
C61 C 0.5732(2) 1.5745(4) 0.37457(13) 0.0415(11) Uani 1 1 d . . . . .
H61 H 0.570926 1.625429 0.357376 0.050 Uiso 1 1 calc R U . . .
C71 C 0.5686(3) 1.4617(4) 0.36817(12) 0.0362(10) Uani 1 1 d . . . . .
H71 H 0.563057 1.435186 0.346930 0.043 Uiso 1 1 calc R U . . .
C81 C 0.5725(2) 1.3871(3) 0.39433(11) 0.0281(8) Uani 1 1 d . . . . .
C91 C 0.5924(3) 1.3361(4) 0.48212(11) 0.0389(11) Uani 1 1 d . . . . .
H91A H 0.552592 1.303957 0.490220 0.058 Uiso 1 1 calc R U . . .
H91B H 0.597941 1.412849 0.489493 0.058 Uiso 1 1 calc R U . . .
H91C H 0.632014 1.292876 0.489931 0.058 Uiso 1 1 calc R U . . .
C101 C 0.5601(2) 1.0177(3) 0.40245(9) 0.0226(7) Uani 1 1 d . . . . .
C111 C 0.6134(2) 0.9484(3) 0.39631(10) 0.0283(8) Uani 1 1 d . . . . .
C121 C 0.5942(2) 0.9053(3) 0.36530(10) 0.0267(8) Uani 1 1 d . . . . .
C131 C 0.6251(3) 0.8349(3) 0.34422(12) 0.0359(10) Uani 1 1 d . . . . .
H131 H 0.668742 0.805963 0.349823 0.043 Uiso 1 1 calc R U . . .
C141 C 0.5902(3) 0.8096(4) 0.31539(12) 0.0398(11) Uani 1 1 d . . . . .
H141 H 0.610793 0.764345 0.300796 0.048 Uiso 1 1 calc R U . . .
C151 C 0.5243(3) 0.8493(4) 0.30692(11) 0.0369(10) Uani 1 1 d . . . . .
H151 H 0.500596 0.826038 0.287483 0.044 Uiso 1 1 calc R U . . .
C161 C 0.4945(2) 0.9203(4) 0.32624(11) 0.0327(9) Uani 1 1 d . . . . .
H161 H 0.450929 0.948504 0.320119 0.039 Uiso 1 1 calc R U . . .
C171 C 0.5298(2) 0.9513(3) 0.35556(10) 0.0263(8) Uani 1 1 d . . . . .
C181 C 0.6773(3) 0.9185(4) 0.41627(13) 0.0399(11) Uani 1 1 d . . . . .
H18A H 0.708646 0.980814 0.416583 0.060 Uiso 1 1 calc R U . . .
H18B H 0.697333 0.853216 0.407222 0.060 Uiso 1 1 calc R U . . .
H18C H 0.667398 0.902029 0.438001 0.060 Uiso 1 1 calc R U . . .
C191 C 0.4637(2) 1.1058(3) 0.44237(9) 0.0255(8) Uani 1 1 d . . . . .
C201 C 0.4177(2) 1.1927(4) 0.44214(10) 0.0300(9) Uani 1 1 d . . . . .
C211 C 0.3594(2) 1.1408(4) 0.45126(11) 0.0323(9) Uani 1 1 d . . . . .
C221 C 0.2948(2) 1.1817(5) 0.45664(13) 0.0448(12) Uani 1 1 d . . . . .
H221 H 0.284282 1.258069 0.453974 0.054 Uiso 1 1 calc R U . . .
C231 C 0.2480(3) 1.1082(6) 0.46575(14) 0.0528(15) Uani 1 1 d . . . . .
H231 H 0.204827 1.134441 0.469379 0.063 Uiso 1 1 calc R U . . .
C241 C 0.2626(3) 0.9977(6) 0.46972(14) 0.0545(17) Uani 1 1 d . . . . .
H241 H 0.228683 0.949465 0.475765 0.065 Uiso 1 1 calc R U . . .
C251 C 0.3250(3) 0.9533(5) 0.46524(11) 0.0413(11) Uani 1 1 d . . . . .
H251 H 0.334385 0.876659 0.468408 0.050 Uiso 1 1 calc R U . . .
C261 C 0.3739(2) 1.0277(4) 0.45574(10) 0.0304(9) Uani 1 1 d . . . . .
C271 C 0.4226(3) 1.3140(4) 0.43530(12) 0.0371(10) Uani 1 1 d . . . . .
H27A H 0.446097 1.351512 0.453723 0.056 Uiso 1 1 calc R U . . .
H27B H 0.377479 1.345087 0.430958 0.056 Uiso 1 1 calc R U . . .
H27C H 0.447416 1.324819 0.416737 0.056 Uiso 1 1 calc R U . . .
P2 P 0.28325(5) 0.83916(8) 0.31442(2) 0.02119(19) Uani 1 1 d . . . . .
N12 N 0.30668(18) 1.0282(3) 0.34916(8) 0.0243(7) Uani 1 1 d . . . . .
N22 N 0.26038(18) 0.7917(3) 0.37473(8) 0.0264(7) Uani 1 1 d . . . . .
N32 N 0.17449(18) 0.7162(3) 0.29981(8) 0.0243(7) Uani 1 1 d . . . . .
C2 C 0.3281(2) 0.7759(3) 0.28461(10) 0.0285(8) Uani 1 1 d . . . . .
H2A H 0.315848 0.697403 0.282599 0.043 Uiso 1 1 calc R U . . .
H2B H 0.376374 0.782432 0.290711 0.043 Uiso 1 1 calc R U . . .
H2C H 0.316607 0.813230 0.264215 0.043 Uiso 1 1 calc R U . . .
C12 C 0.30434(19) 0.9821(3) 0.31915(9) 0.0228(8) Uani 1 1 d . . . . .
C22 C 0.3077(2) 1.0594(3) 0.29490(10) 0.0250(8) Uani 1 1 d . . . . .
C32 C 0.3108(2) 1.1633(3) 0.31085(10) 0.0253(8) Uani 1 1 d . . . . .
C42 C 0.3111(2) 1.2755(4) 0.30067(12) 0.0323(9) Uani 1 1 d . . . . .
H42 H 0.309885 1.293102 0.278728 0.039 Uiso 1 1 calc R U . . .
C52 C 0.3133(2) 1.3581(4) 0.32310(13) 0.0377(10) Uani 1 1 d . . . . .
H52 H 0.313126 1.433336 0.316480 0.045 Uiso 1 1 calc R U . . .
C62 C 0.3158(2) 1.3334(4) 0.35567(13) 0.0389(11) Uani 1 1 d . . . . .
H62 H 0.318674 1.392582 0.370556 0.047 Uiso 1 1 calc R U . . .
C72 C 0.3141(2) 1.2270(4) 0.36661(12) 0.0334(10) Uani 1 1 d . . . . .
H72 H 0.315144 1.212008 0.388693 0.040 Uiso 1 1 calc R U . . .
C82 C 0.3109(2) 1.1389(3) 0.34393(10) 0.0263(8) Uani 1 1 d . . . . .
C92 C 0.3048(3) 1.0437(4) 0.25948(10) 0.0346(10) Uani 1 1 d . . . . .
H92A H 0.342341 0.997083 0.254476 0.052 Uiso 1 1 calc R U . . .
H92B H 0.307674 1.115972 0.249155 0.052 Uiso 1 1 calc R U . . .
H92C H 0.262459 1.007733 0.251748 0.052 Uiso 1 1 calc R U . . .
C102 C 0.3013(2) 0.7667(3) 0.35106(10) 0.0245(8) Uani 1 1 d . . . . .
C112 C 0.3513(2) 0.6882(3) 0.36041(10) 0.0279(9) Uani 1 1 d . . . . .
C122 C 0.3400(2) 0.6620(3) 0.39250(11) 0.0323(9) Uani 1 1 d . . . . .
C132 C 0.3733(3) 0.5920(4) 0.41605(13) 0.0431(12) Uani 1 1 d . . . . .
H132 H 0.411512 0.550087 0.411881 0.052 Uiso 1 1 calc R U . . .
C142 C 0.3481(3) 0.5869(4) 0.44515(13) 0.0485(14) Uani 1 1 d . . . . .
H142 H 0.369738 0.540440 0.461183 0.058 Uiso 1 1 calc R U . . .
C152 C 0.2916(3) 0.6479(4) 0.45195(13) 0.0460(13) Uani 1 1 d . . . . .
H152 H 0.275929 0.641314 0.472315 0.055 Uiso 1 1 calc R U . . .
C162 C 0.2586(3) 0.7170(4) 0.42974(11) 0.0375(10) Uani 1 1 d . . . . .
H162 H 0.220003 0.757318 0.434276 0.045 Uiso 1 1 calc R U . . .
C172 C 0.2844(2) 0.7260(3) 0.39967(10) 0.0288(9) Uani 1 1 d . . . . .
C182 C 0.4057(3) 0.6379(4) 0.34302(13) 0.0400(11) Uani 1 1 d . . . . .
H18D H 0.385774 0.604441 0.323164 0.060 Uiso 1 1 calc R U . . .
H18E H 0.429154 0.580808 0.356331 0.060 Uiso 1 1 calc R U . . .
H18F H 0.437466 0.695685 0.338239 0.060 Uiso 1 1 calc R U . . .
C192 C 0.19578(19) 0.8243(3) 0.30227(9) 0.0221(7) Uani 1 1 d . . . . .
C202 C 0.1455(2) 0.9034(4) 0.29540(10) 0.0271(8) Uani 1 1 d . . . . .
C212 C 0.0866(2) 0.8378(4) 0.28785(10) 0.0286(9) Uani 1 1 d . . . . .
C222 C 0.0186(2) 0.8633(4) 0.27960(11) 0.0377(10) Uani 1 1 d . . . . .
H222 H 0.004255 0.938124 0.277157 0.045 Uiso 1 1 calc R U . . .
C232 C -0.0263(3) 0.7779(5) 0.27515(12) 0.0452(12) Uani 1 1 d . . . . .
H232 H -0.072341 0.794093 0.269504 0.054 Uiso 1 1 calc R U . . .
C242 C -0.0059(2) 0.6665(5) 0.27879(12) 0.0413(12) Uani 1 1 d . . . . .
H242 H -0.038493 0.609467 0.275701 0.050 Uiso 1 1 calc R U . . .
C252 C 0.0598(2) 0.6383(4) 0.28665(10) 0.0332(10) Uani 1 1 d . . . . .
H252 H 0.073115 0.562971 0.288985 0.040 Uiso 1 1 calc R U . . .
C262 C 0.1072(2) 0.7249(4) 0.29117(10) 0.0267(8) Uani 1 1 d . . . . .
C272 C 0.1461(2) 1.0265(4) 0.29569(13) 0.0397(11) Uani 1 1 d . . . . .
H27D H 0.163274 1.053888 0.276253 0.059 Uiso 1 1 calc R U . . .
H27E H 0.175069 1.052761 0.314233 0.059 Uiso 1 1 calc R U . . .
H27F H 0.100497 1.054200 0.296777 0.059 Uiso 1 1 calc R U . . .
K5 K 0.29123(5) 0.53580(8) 0.10678(2) 0.0344(2) Uani 1 1 d . . . . .
K6 K 0.35678(5) 0.88466(8) 0.14447(2) 0.0323(2) Uani 1 1 d . . . . .
K7 K 0.55102(5) 0.81147(8) 0.15646(2) 0.0342(2) Uani 1 1 d . . . . .
K8 K 0.61017(5) 1.12546(8) 0.10968(2) 0.0335(2) Uani 1 1 d . . . . .
P3 P 0.22728(5) 0.69105(8) 0.18878(2) 0.02112(19) Uani 1 1 d . . . . .
N13 N 0.20432(17) 0.5026(3) 0.15367(8) 0.0252(7) Uani 1 1 d . . . . .
N23 N 0.25007(18) 0.7395(3) 0.12877(8) 0.0277(7) Uani 1 1 d . . . . .
N33 N 0.33554(17) 0.8146(3) 0.20384(8) 0.0253(7) Uani 1 1 d . . . . .
C3 C 0.1822(2) 0.7537(4) 0.21874(10) 0.0297(9) Uani 1 1 d . . . . .
H3A H 0.194599 0.717302 0.239201 0.045 Uiso 1 1 calc R U . . .
H3B H 0.133930 0.745303 0.212891 0.045 Uiso 1 1 calc R U . . .
H3C H 0.193425 0.832634 0.220478 0.045 Uiso 1 1 calc R U . . .
C13 C 0.20617(19) 0.5484(3) 0.18400(9) 0.0235(8) Uani 1 1 d . . . . .
C23 C 0.2017(2) 0.4700(3) 0.20807(10) 0.0252(8) Uani 1 1 d . . . . .
C33 C 0.19884(19) 0.3666(3) 0.19227(10) 0.0253(8) Uani 1 1 d . . . . .
C43 C 0.1981(2) 0.2557(4) 0.20215(12) 0.0314(9) Uani 1 1 d . . . . .
H43 H 0.199095 0.238784 0.224129 0.038 Uiso 1 1 calc R U . . .
C53 C 0.1958(3) 0.1718(4) 0.18031(13) 0.0394(11) Uani 1 1 d . . . . .
H53 H 0.195102 0.096787 0.187124 0.047 Uiso 1 1 calc R U . . .
C63 C 0.1944(3) 0.1970(4) 0.14723(13) 0.0365(11) Uani 1 1 d . . . . .
H63 H 0.191913 0.138252 0.132202 0.044 Uiso 1 1 calc R U . . .
C73 C 0.1967(2) 0.3045(4) 0.13676(11) 0.0342(10) Uani 1 1 d . . . . .
H73 H 0.195932 0.320131 0.114709 0.041 Uiso 1 1 calc R U . . .
C83 C 0.2003(2) 0.3912(3) 0.15903(11) 0.0268(9) Uani 1 1 d . . . . .
C93 C 0.2042(3) 0.4865(4) 0.24367(10) 0.0346(10) Uani 1 1 d . . . . .
H93A H 0.243840 0.530460 0.251060 0.052 Uiso 1 1 calc R U . . .
H93B H 0.206712 0.414231 0.254278 0.052 Uiso 1 1 calc R U . . .
H93C H 0.163781 0.525551 0.248698 0.052 Uiso 1 1 calc R U . . .
C103 C 0.20867(19) 0.7636(3) 0.15201(9) 0.0224(7) Uani 1 1 d . . . . .
C113 C 0.1588(2) 0.8422(3) 0.14284(11) 0.0286(9) Uani 1 1 d . . . . .
C123 C 0.1696(2) 0.8676(4) 0.11092(11) 0.0313(9) Uani 1 1 d . . . . .
C133 C 0.1365(3) 0.9366(4) 0.08725(13) 0.0451(12) Uani 1 1 d . . . . .
H133 H 0.097865 0.977388 0.091424 0.054 Uiso 1 1 calc R U . . .
C143 C 0.1612(3) 0.9440(5) 0.05811(13) 0.0541(15) Uani 1 1 d . . . . .
H143 H 0.139235 0.990296 0.042136 0.065 Uiso 1 1 calc R U . . .
C153 C 0.2185(3) 0.8838(4) 0.05162(12) 0.0477(13) Uani 1 1 d . . . . .
H153 H 0.234874 0.891245 0.031430 0.057 Uiso 1 1 calc R U . . .
C163 C 0.2509(3) 0.8151(4) 0.07367(11) 0.0390(11) Uani 1 1 d . . . . .
H163 H 0.289534 0.775160 0.069023 0.047 Uiso 1 1 calc R U . . .
C173 C 0.2258(2) 0.8043(3) 0.10369(10) 0.0280(8) Uani 1 1 d . . . . .
C183 C 0.1043(2) 0.8906(4) 0.16030(14) 0.0408(11) Uani 1 1 d . . . . .
H18G H 0.076708 0.940439 0.146144 0.061 Uiso 1 1 calc R U . . .
H18H H 0.124260 0.932163 0.178786 0.061 Uiso 1 1 calc R U . . .
H18I H 0.076326 0.830759 0.167390 0.061 Uiso 1 1 calc R U . . .
C193 C 0.3142(2) 0.7059(3) 0.20126(10) 0.0233(8) Uani 1 1 d . . . . .
C203 C 0.3646(2) 0.6273(3) 0.20873(10) 0.0291(9) Uani 1 1 d . . . . .
C213 C 0.4229(2) 0.6924(4) 0.21634(10) 0.0285(9) Uani 1 1 d . . . . .
C223 C 0.4916(2) 0.6661(4) 0.22508(11) 0.0375(10) Uani 1 1 d . . . . .
H223 H 0.505714 0.591228 0.227788 0.045 Uiso 1 1 calc R U . . .
C233 C 0.5371(2) 0.7523(5) 0.22953(11) 0.0430(12) Uani 1 1 d . . . . .
H233 H 0.582997 0.735911 0.235326 0.052 Uiso 1 1 calc R U . . .
C243 C 0.5169(3) 0.8634(5) 0.22569(11) 0.0421(12) Uani 1 1 d . . . . .
H243 H 0.549663 0.920287 0.228681 0.051 Uiso 1 1 calc R U . . .
C253 C 0.4507(2) 0.8919(4) 0.21766(10) 0.0343(10) Uani 1 1 d . . . . .
H253 H 0.437541 0.967307 0.215375 0.041 Uiso 1 1 calc R U . . .
C263 C 0.4031(2) 0.8051(4) 0.21294(9) 0.0268(8) Uani 1 1 d . . . . .
C273 C 0.3636(3) 0.5027(4) 0.20860(13) 0.0391(11) Uani 1 1 d . . . . .
H27G H 0.350130 0.475764 0.228874 0.059 Uiso 1 1 calc R U . . .
H27H H 0.408345 0.474582 0.205654 0.059 Uiso 1 1 calc R U . . .
H27I H 0.331507 0.476481 0.191190 0.059 Uiso 1 1 calc R U . . .
P4 P 0.46185(5) 0.92222(8) 0.06926(2) 0.0233(2) Uani 1 1 d . . . . .
N14 N 0.44645(18) 0.7561(3) 0.11114(8) 0.0273(7) Uani 1 1 d . . . . .
N24 N 0.50337(17) 1.0075(3) 0.12633(8) 0.0255(7) Uani 1 1 d . . . . .
N34 N 0.57012(19) 1.0284(3) 0.05181(8) 0.0305(8) Uani 1 1 d . . . . .
C4 C 0.4106(2) 0.9691(4) 0.03458(10) 0.0342(10) Uani 1 1 d . . . . .
H4A H 0.425609 0.934033 0.015650 0.051 Uiso 1 1 calc R U . . .
H4B H 0.414356 1.049775 0.032799 0.051 Uiso 1 1 calc R U . . .
H4C H 0.363765 0.949067 0.036378 0.051 Uiso 1 1 calc R U . . .
C14 C 0.4400(2) 0.7849(3) 0.07917(9) 0.0254(8) Uani 1 1 d . . . . .
C24 C 0.4287(2) 0.6946(3) 0.05863(10) 0.0275(8) Uani 1 1 d . . . . .
C34 C 0.4292(2) 0.6016(4) 0.07873(11) 0.0292(9) Uani 1 1 d . . . . .
C44 C 0.4245(2) 0.4848(4) 0.07358(12) 0.0337(10) Uani 1 1 d . . . . .
H44 H 0.418632 0.455723 0.052613 0.040 Uiso 1 1 calc R U . . .
C54 C 0.4284(2) 0.4149(4) 0.09940(14) 0.0408(12) Uani 1 1 d . . . . .
H54 H 0.425418 0.337085 0.096178 0.049 Uiso 1 1 calc R U . . .
C64 C 0.4369(3) 0.4575(4) 0.13062(13) 0.0399(11) Uani 1 1 d . . . . .
H64 H 0.439043 0.407499 0.148040 0.048 Uiso 1 1 calc R U . . .
C74 C 0.4422(2) 0.5700(4) 0.13656(11) 0.0340(10) Uani 1 1 d . . . . .
H74 H 0.447645 0.597318 0.157715 0.041 Uiso 1 1 calc R U . . .
C84 C 0.4393(2) 0.6428(3) 0.11057(11) 0.0277(9) Uani 1 1 d . . . . .
C94 C 0.4222(3) 0.6913(4) 0.02272(11) 0.0374(10) Uani 1 1 d . . . . .
H94A H 0.430975 0.615868 0.015600 0.056 Uiso 1 1 calc R U . . .
H94B H 0.454647 0.742393 0.014801 0.056 Uiso 1 1 calc R U . . .
H94C H 0.376745 0.713407 0.014479 0.056 Uiso 1 1 calc R U . . .
C104 C 0.4517(2) 1.0123(3) 0.10187(9) 0.0244(8) Uani 1 1 d . . . . .
C114 C 0.39856(19) 1.0816(3) 0.10816(10) 0.0259(8) Uani 1 1 d . . . . .
C124 C 0.4182(2) 1.1237(3) 0.13907(10) 0.0283(9) Uani 1 1 d . . . . .
C134 C 0.3875(3) 1.1931(3) 0.16028(12) 0.0350(10) Uani 1 1 d . . . . .
H134 H 0.343743 1.221467 0.154742 0.042 Uiso 1 1 calc R U . . .
C144 C 0.4221(3) 1.2188(4) 0.18903(12) 0.0389(11) Uani 1 1 d . . . . .
H144 H 0.401460 1.264655 0.203485 0.047 Uiso 1 1 calc R U . . .
C154 C 0.4874(3) 1.1786(4) 0.19762(11) 0.0344(10) Uani 1 1 d . . . . .
H154 H 0.510731 1.200610 0.217272 0.041 Uiso 1 1 calc R U . . .
C164 C 0.5178(2) 1.1084(4) 0.17809(10) 0.0306(9) Uani 1 1 d . . . . .
H164 H 0.561558 1.080937 0.184145 0.037 Uiso 1 1 calc R U . . .
C174 C 0.4829(2) 1.0776(3) 0.14883(10) 0.0257(8) Uani 1 1 d . . . . .
C184 C 0.3347(2) 1.1105(4) 0.08827(12) 0.0384(11) Uani 1 1 d . . . . .
H18J H 0.304874 1.150352 0.101324 0.058 Uiso 1 1 calc R U . . .
H18K H 0.312665 1.042461 0.080008 0.058 Uiso 1 1 calc R U . . .
H18L H 0.344813 1.157613 0.070501 0.058 Uiso 1 1 calc R U . . .
C194 C 0.5474(2) 0.9266(4) 0.06052(10) 0.0267(8) Uani 1 1 d . . . . .
C204 C 0.5938(2) 0.8411(4) 0.06098(10) 0.0313(9) Uani 1 1 d . . . . .
C214 C 0.6524(2) 0.8943(4) 0.05099(11) 0.0351(10) Uani 1 1 d . . . . .
C224 C 0.7169(3) 0.8557(5) 0.04550(12) 0.0482(13) Uani 1 1 d . . . . .
H224 H 0.729353 0.780442 0.049008 0.058 Uiso 1 1 calc R U . . .
C234 C 0.7611(3) 0.9323(7) 0.03479(15) 0.0603(19) Uani 1 1 d . . . . .
H234 H 0.804162 0.907928 0.030270 0.072 Uiso 1 1 calc R U . . .
C244 C 0.7445(3) 1.0424(6) 0.03052(13) 0.0574(18) Uani 1 1 d . . . . .
H244 H 0.776951 1.092199 0.023830 0.069 Uiso 1 1 calc R U . . .
C254 C 0.6821(3) 1.0826(5) 0.03567(12) 0.0458(12) Uani 1 1 d . . . . .
H254 H 0.671272 1.158644 0.032469 0.055 Uiso 1 1 calc R U . . .
C264 C 0.6346(2) 1.0067(4) 0.04589(10) 0.0354(10) Uani 1 1 d . . . . .
C274 C 0.5903(2) 0.7201(4) 0.06847(12) 0.0364(10) Uani 1 1 d . . . . .
H27J H 0.567696 0.709967 0.087731 0.055 Uiso 1 1 calc R U . . .
H27K H 0.635806 0.689777 0.071884 0.055 Uiso 1 1 calc R U . . .
H27L H 0.565263 0.681455 0.050688 0.055 Uiso 1 1 calc R U . . .
N15 N 0.4080(5) 0.7247(7) 0.5215(2) 0.118(3) Uani 1 1 d . . . . .
C15 C 0.4559(5) 0.7464(6) 0.5085(2) 0.087(2) Uani 1 1 d . . . . .
C25 C 0.5104(5) 0.7792(8) 0.4922(3) 0.108(3) Uani 1 1 d . . . . .
H25A H 0.499454 0.848849 0.480936 0.161 Uiso 1 1 calc R U . . .
H25B H 0.519610 0.721695 0.476894 0.161 Uiso 1 1 calc R U . . .
H25C H 0.550021 0.789969 0.507433 0.161 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 N11 2.797(4) . ?
K1 N21 2.817(4) . ?
K1 C72 3.117(5) . ?
K1 C242 3.137(5) 3 ?
K1 C82 3.139(4) . ?
K1 C232 3.205(5) 3 ?
K1 C62 3.264(5) . ?
K1 C32 3.316(4) . ?
K1 C52 3.473(5) . ?
K1 C81 3.483(4) . ?
K1 C42 3.503(5) . ?
K1 C171 3.510(4) . ?
K2 N21 2.741(4) . ?
K2 N31 2.763(4) . ?
K2 N12 2.907(4) . ?
K2 C102 3.023(4) . ?
K2 C112 3.068(4) . ?
K2 C261 3.132(5) . ?
K2 N22 3.143(4) . ?
K2 C122 3.168(4) . ?
K2 C172 3.204(4) . ?
K2 C171 3.228(4) . ?
K2 C191 3.369(4) . ?
K2 C101 3.474(4) . ?
K3 N22 2.776(4) . ?
K3 N12 2.786(4) . ?
K3 C61 3.122(5) 3_445 ?
K3 C71 3.155(5) 3_445 ?
K3 C241 3.171(6) . ?
K3 C51 3.191(5) 3_445 ?
K3 C81 3.223(4) 3_445 ?
K3 C31 3.244(4) 3_445 ?
K3 C41 3.253(5) 3_445 ?
K3 C231 3.261(6) . ?
K3 C82 3.451(4) . ?
K3 C251 3.493(5) . ?
K4 N32 2.726(3) . ?
K4 N22 2.791(4) . ?
K4 N11 2.865(4) 3_445 ?
K4 C111 3.007(4) 3_445 ?
K4 C262 3.093(4) . ?
K4 C172 3.126(4) . ?
K4 C121 3.158(4) 3_445 ?
K4 C101 3.159(4) 3_445 ?
K4 C102 3.342(4) . ?
K4 C192 3.403(4) . ?
K4 C171 3.417(4) 3_445 ?
K4 N21 3.425(4) 3_445 ?
P1 C11 1.781(4) . ?
P1 C101 1.784(4) . ?
P1 C191 1.785(4) . ?
P1 C1 1.807(4) . ?
N11 C81 1.356(5) . ?
N11 C11 1.394(5) . ?
N21 C171 1.361(5) . ?
N21 C101 1.377(5) . ?
N31 C261 1.372(6) . ?
N31 C191 1.382(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 C21 1.387(6) . ?
C21 C31 1.429(6) . ?
C21 C91 1.504(6) . ?
C31 C41 1.404(6) . ?
C31 C81 1.436(6) . ?
C41 C51 1.381(7) . ?
C41 H41 0.9500 . ?
C51 C61 1.402(8) . ?
C51 H51 0.9500 . ?
C61 C71 1.388(7) . ?
C61 H61 0.9500 . ?
C71 C81 1.423(6) . ?
C71 H71 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C101 C111 1.402(6) . ?
C111 C121 1.427(6) . ?
C111 C181 1.506(6) . ?
C121 C131 1.419(6) . ?
C121 C171 1.429(6) . ?
C131 C141 1.378(8) . ?
C131 H131 0.9500 . ?
C141 C151 1.416(7) . ?
C141 H141 0.9500 . ?
C151 C161 1.363(7) . ?
C151 H151 0.9500 . ?
C161 C171 1.415(6) . ?
C161 H161 0.9500 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C191 C201 1.396(6) . ?
C201 C211 1.415(7) . ?
C201 C271 1.497(7) . ?
C211 C261 1.404(7) . ?
C211 C221 1.427(7) . ?
C221 C231 1.373(9) . ?
C221 H221 0.9500 . ?
C231 C241 1.372(10) . ?
C231 H231 0.9500 . ?
C241 C251 1.393(9) . ?
C241 H241 0.9500 . ?
C251 C261 1.419(6) . ?
C251 H251 0.9500 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
P2 C12 1.782(4) . ?
P2 C102 1.785(4) . ?
P2 C192 1.787(4) . ?
P2 C2 1.792(4) . ?
N12 C82 1.359(5) . ?
N12 C12 1.382(5) . ?
N22 C172 1.368(5) . ?
N22 C102 1.391(5) . ?
N32 C262 1.366(6) . ?
N32 C192 1.374(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C12 C22 1.393(6) . ?
C22 C32 1.422(6) . ?
C22 C92 1.506(6) . ?
C32 C42 1.421(6) . ?
C32 C82 1.430(6) . ?
C42 C52 1.374(7) . ?
C42 H42 0.9500 . ?
C52 C62 1.406(8) . ?
C52 H52 0.9500 . ?
C62 C72 1.366(7) . ?
C62 H62 0.9500 . ?
C72 C82 1.429(6) . ?
C72 H72 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C102 C112 1.407(6) . ?
C112 C122 1.434(6) . ?
C112 C182 1.503(7) . ?
C122 C172 1.415(7) . ?
C122 C132 1.421(6) . ?
C132 C142 1.378(8) . ?
C132 H132 0.9500 . ?
C142 C152 1.406(9) . ?
C142 H142 0.9500 . ?
C152 C162 1.376(7) . ?
C152 H152 0.9500 . ?
C162 C172 1.425(7) . ?
C162 H162 0.9500 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C192 C202 1.398(6) . ?
C202 C212 1.431(6) . ?
C202 C272 1.486(6) . ?
C212 C222 1.407(6) . ?
C212 C262 1.426(6) . ?
C222 C232 1.371(8) . ?
C222 H222 0.9500 . ?
C232 C242 1.409(9) . ?
C232 H232 0.9500 . ?
C242 C252 1.369(7) . ?
C242 H242 0.9500 . ?
C252 C262 1.413(6) . ?
C252 H252 0.9500 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
K5 N23 2.783(4) . ?
K5 N13 2.799(4) . ?
K5 C64 3.139(5) . ?
K5 C54 3.158(5) . ?
K5 C74 3.187(5) . ?
K5 C44 3.202(5) . ?
K5 C34 3.219(4) . ?
K5 C84 3.228(5) . ?
K5 C244 3.269(6) 3_445 ?
K5 C234 3.291(6) 3_445 ?
K5 C83 3.474(5) . ?
K5 C173 3.493(4) . ?
K6 N33 2.724(4) . ?
K6 N23 2.794(4) . ?
K6 N14 2.853(4) . ?
K6 C114 2.995(4) . ?
K6 C263 3.104(4) . ?
K6 C173 3.147(4) . ?
K6 C104 3.153(4) . ?
K6 C124 3.154(4) . ?
K6 C103 3.355(4) . ?
K6 C193 3.401(4) . ?
K6 C174 3.429(4) . ?
K6 N24 3.449(4) . ?
K7 N14 2.777(4) . ?
K7 N24 2.809(3) . ?
K7 C73 3.121(5) 3 ?
K7 C243 3.137(5) . ?
K7 C83 3.137(4) 3 ?
K7 C233 3.212(5) . ?
K7 C63 3.251(5) 3 ?
K7 C33 3.260(4) 3 ?
K7 C53 3.421(5) 3 ?
K7 C43 3.426(5) 3 ?
K7 C84 3.472(4) . ?
K7 C174 3.493(4) . ?
K8 N24 2.723(4) . ?
K8 N34 2.759(4) . ?
K8 N13 2.919(4) 3 ?
K8 C103 3.029(4) 3 ?
K8 C113 3.080(4) 3 ?
K8 C264 3.138(4) . ?
K8 C123 3.154(4) 3 ?
K8 N23 3.157(4) 3 ?
K8 C173 3.197(4) 3 ?
K8 C174 3.233(4) . ?
K8 C194 3.338(4) . ?
K8 C104 3.445(4) . ?
P3 C13 1.779(4) . ?
P3 C193 1.779(4) . ?
P3 C103 1.791(4) . ?
P3 C3 1.797(4) . ?
N13 C83 1.366(5) . ?
N13 C13 1.394(5) . ?
N23 C173 1.367(5) . ?
N23 C103 1.380(5) . ?
N33 C263 1.375(5) . ?
N33 C193 1.380(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C13 C23 1.399(6) . ?
C23 C33 1.415(6) . ?
C23 C93 1.515(6) . ?
C33 C43 1.402(6) . ?
C33 C83 1.440(6) . ?
C43 C53 1.369(7) . ?
C43 H43 0.9500 . ?
C53 C63 1.430(8) . ?
C53 H53 0.9500 . ?
C63 C73 1.374(7) . ?
C63 H63 0.9500 . ?
C73 C83 1.405(6) . ?
C73 H73 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C103 C113 1.405(5) . ?
C113 C123 1.422(6) . ?
C113 C183 1.498(7) . ?
C123 C133 1.415(6) . ?
C123 C173 1.421(7) . ?
C133 C143 1.377(9) . ?
C133 H133 0.9500 . ?
C143 C153 1.411(9) . ?
C143 H143 0.9500 . ?
C153 C163 1.363(7) . ?
C153 H153 0.9500 . ?
C163 C173 1.418(7) . ?
C163 H163 0.9500 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C193 C203 1.400(6) . ?
C203 C213 1.419(6) . ?
C203 C273 1.504(6) . ?
C213 C263 1.420(6) . ?
C213 C223 1.425(6) . ?
C223 C233 1.384(8) . ?
C223 H223 0.9500 . ?
C233 C243 1.405(8) . ?
C233 H233 0.9500 . ?
C243 C253 1.380(7) . ?
C243 H243 0.9500 . ?
C253 C263 1.419(6) . ?
C253 H253 0.9500 . ?
C273 H27G 0.9800 . ?
C273 H27H 0.9800 . ?
C273 H27I 0.9800 . ?
P4 C14 1.775(4) . ?
P4 C104 1.784(4) . ?
P4 C194 1.794(4) . ?
P4 C4 1.796(4) . ?
N14 C84 1.375(6) . ?
N14 C14 1.390(5) . ?
N24 C174 1.367(5) . ?
N24 C104 1.390(5) . ?
N34 C264 1.368(6) . ?
N34 C194 1.373(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C14 C24 1.397(6) . ?
C24 C34 1.408(6) . ?
C24 C94 1.512(6) . ?
C34 C44 1.428(6) . ?
C34 C84 1.431(6) . ?
C44 C54 1.376(7) . ?
C44 H44 0.9500 . ?
C54 C64 1.412(8) . ?
C54 H54 0.9500 . ?
C64 C74 1.382(7) . ?
C64 H64 0.9500 . ?
C74 C84 1.404(6) . ?
C74 H74 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C104 C114 1.401(6) . ?
C114 C124 1.421(6) . ?
C114 C184 1.502(6) . ?
C124 C134 1.413(6) . ?
C124 C174 1.433(6) . ?
C134 C144 1.373(7) . ?
C134 H134 0.9500 . ?
C144 C154 1.411(7) . ?
C144 H144 0.9500 . ?
C154 C164 1.368(6) . ?
C154 H154 0.9500 . ?
C164 C174 1.409(6) . ?
C164 H164 0.9500 . ?
C184 H18J 0.9800 . ?
C184 H18K 0.9800 . ?
C184 H18L 0.9800 . ?
C194 C204 1.388(6) . ?
C204 C214 1.439(7) . ?
C204 C274 1.497(7) . ?
C214 C264 1.413(7) . ?
C214 C224 1.416(7) . ?
C224 C234 1.388(10) . ?
C224 H224 0.9500 . ?
C234 C244 1.378(11) . ?
C234 H234 0.9500 . ?
C244 C254 1.380(9) . ?
C244 H244 0.9500 . ?
C254 C264 1.420(7) . ?
C254 H254 0.9500 . ?
C274 H27J 0.9800 . ?
C274 H27K 0.9800 . ?
C274 H27L 0.9800 . ?
N15 C15 1.184(12) . ?
C15 C25 1.408(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 K1 N21 72.15(10) . . ?
N11 K1 C72 119.06(12) . . ?
N21 K1 C72 102.24(12) . . ?
N11 K1 C242 118.17(12) . 3 ?
N21 K1 C242 98.71(14) . 3 ?
C72 K1 C242 122.58(13) . 3 ?
N11 K1 C82 140.03(11) . . ?
N21 K1 C82 93.29(11) . . ?
C72 K1 C82 26.40(11) . . ?
C242 K1 C82 100.45(12) 3 . ?
N11 K1 C232 118.46(12) . 3 ?
N21 K1 C232 124.08(14) . 3 ?
C72 K1 C232 113.92(14) . 3 ?
C242 K1 C232 25.65(15) 3 3 ?
C82 K1 C232 100.69(12) . 3 ?
N11 K1 C62 116.55(12) . . ?
N21 K1 C62 126.08(13) . . ?
C72 K1 C62 24.58(13) . . ?
C242 K1 C62 117.00(14) 3 . ?
C82 K1 C62 43.94(11) . . ?
C232 K1 C62 99.18(14) 3 . ?
N11 K1 C32 164.18(11) . . ?
N21 K1 C32 107.64(10) . . ?
C72 K1 C32 45.14(11) . . ?
C242 K1 C32 77.63(12) 3 . ?
C82 K1 C32 25.41(11) . . ?
C232 K1 C32 75.28(12) 3 . ?
C62 K1 C32 50.16(11) . . ?
N11 K1 C52 130.63(12) . . ?
N21 K1 C52 142.52(11) . . ?
C72 K1 C52 42.77(12) . . ?
C242 K1 C52 93.95(14) 3 . ?
C82 K1 C52 49.59(11) . . ?
C232 K1 C52 75.41(14) 3 . ?
C62 K1 C52 23.83(13) . . ?
C32 K1 C52 41.46(11) . . ?
N11 K1 C81 21.59(10) . . ?
N21 K1 C81 93.71(10) . . ?
C72 K1 C81 114.19(11) . . ?
C242 K1 C81 117.02(12) 3 . ?
C82 K1 C81 140.23(11) . . ?
C232 K1 C81 107.38(12) 3 . ?
C62 K1 C81 103.05(11) . . ?
C32 K1 C81 152.37(11) . . ?
C52 K1 C81 111.56(11) . . ?
N11 K1 C42 152.80(11) . . ?
N21 K1 C42 131.48(11) . . ?
C72 K1 C42 50.49(12) . . ?
C242 K1 C42 75.89(13) 3 . ?
C82 K1 C42 43.10(11) . . ?
C232 K1 C42 63.46(13) 3 . ?
C62 K1 C42 41.76(12) . . ?
C32 K1 C42 23.86(10) . . ?
C52 K1 C42 22.72(11) . . ?
C81 K1 C42 132.26(10) . . ?
N11 K1 C171 84.18(10) . . ?
N21 K1 C171 21.46(10) . . ?
C72 K1 C171 112.49(11) . . ?
C242 K1 C171 77.34(13) 3 . ?
C82 K1 C171 95.30(11) . . ?
C232 K1 C171 102.85(13) 3 . ?
C62 K1 C171 136.84(12) . . ?
C32 K1 C171 100.96(10) . . ?
C52 K1 C171 142.18(11) . . ?
C81 K1 C171 105.03(10) . . ?
C42 K1 C171 122.70(10) . . ?
N21 K2 N31 79.70(11) . . ?
N21 K2 N12 93.96(10) . . ?
N31 K2 N12 116.59(11) . . ?
N21 K2 C102 129.88(11) . . ?
N31 K2 C102 150.19(12) . . ?
N12 K2 C102 64.34(10) . . ?
N21 K2 C112 124.12(12) . . ?
N31 K2 C112 144.61(11) . . ?
N12 K2 C112 89.69(10) . . ?
C102 K2 C112 26.69(11) . . ?
N21 K2 C261 99.25(11) . . ?
N31 K2 C261 25.95(12) . . ?
N12 K2 C261 98.39(12) . . ?
C102 K2 C261 127.04(12) . . ?
C112 K2 C261 135.28(12) . . ?
N21 K2 N22 152.00(10) . . ?
N31 K2 N22 124.79(11) . . ?
N12 K2 N22 64.21(9) . . ?
C102 K2 N22 25.98(10) . . ?
C112 K2 N22 44.25(11) . . ?
C261 K2 N22 101.08(11) . . ?
N21 K2 C122 142.01(12) . . ?
N31 K2 C122 118.68(12) . . ?
N12 K2 C122 104.44(10) . . ?
C102 K2 C122 42.25(11) . . ?
C112 K2 C122 26.52(12) . . ?
C261 K2 C122 110.28(12) . . ?
N22 K2 C122 42.88(10) . . ?
N21 K2 C172 166.60(11) . . ?
N31 K2 C172 110.87(11) . . ?
N12 K2 C172 88.59(10) . . ?
C102 K2 C172 40.74(11) . . ?
C112 K2 C172 42.66(12) . . ?
C261 K2 C172 93.37(12) . . ?
N22 K2 C172 24.87(9) . . ?
C122 K2 C172 25.65(12) . . ?
N21 K2 C171 24.67(10) . . ?
N31 K2 C171 100.86(11) . . ?
N12 K2 C171 95.67(11) . . ?
C102 K2 C171 108.78(11) . . ?
C112 K2 C171 99.47(11) . . ?
C261 K2 C171 123.06(11) . . ?
N22 K2 C171 134.31(10) . . ?
C122 K2 C171 118.87(12) . . ?
C172 K2 C171 141.98(11) . . ?
N21 K2 C191 60.74(10) . . ?
N31 K2 C191 23.50(10) . . ?
N12 K2 C191 101.93(10) . . ?
C102 K2 C191 161.12(12) . . ?
C112 K2 C191 167.32(11) . . ?
C261 K2 C191 38.58(11) . . ?
N22 K2 C191 137.57(10) . . ?
C122 K2 C191 142.17(11) . . ?
C172 K2 C191 131.51(11) . . ?
C171 K2 C191 84.55(10) . . ?
N21 K2 C101 21.79(10) . . ?
N31 K2 C101 63.41(10) . . ?
N12 K2 C101 113.70(10) . . ?
C102 K2 C101 145.86(11) . . ?
C112 K2 C101 129.42(11) . . ?
C261 K2 C101 87.03(11) . . ?
N22 K2 C101 171.79(10) . . ?
C122 K2 C101 135.22(11) . . ?
C172 K2 C101 157.43(10) . . ?
C171 K2 C101 37.53(10) . . ?
C191 K2 C101 50.04(10) . . ?
N22 K3 N12 70.80(10) . . ?
N22 K3 C61 118.62(13) . 3_445 ?
N12 K3 C61 113.47(13) . 3_445 ?
N22 K3 C71 94.01(12) . 3_445 ?
N12 K3 C71 114.07(12) . 3_445 ?
C61 K3 C71 25.55(13) 3_445 3_445 ?
N22 K3 C241 104.94(16) . . ?
N12 K3 C241 124.56(13) . . ?
C61 K3 C241 115.79(16) 3_445 . ?
C71 K3 C241 121.36(14) 3_445 . ?
N22 K3 C51 137.08(12) . 3_445 ?
N12 K3 C51 130.68(12) . 3_445 ?
C61 K3 C51 25.62(14) 3_445 3_445 ?
C71 K3 C51 45.14(13) 3_445 3_445 ?
C241 K3 C51 91.05(16) . 3_445 ?
N22 K3 C81 86.04(11) . 3_445 ?
N12 K3 C81 133.17(11) . 3_445 ?
C61 K3 C81 44.62(11) 3_445 3_445 ?
C71 K3 C81 25.75(11) 3_445 3_445 ?
C241 K3 C81 100.15(13) . 3_445 ?
C51 K3 C81 51.64(12) 3_445 3_445 ?
N22 K3 C31 101.11(11) . 3_445 ?
N12 K3 C31 158.63(11) . 3_445 ?
C61 K3 C31 52.01(12) 3_445 3_445 ?
C71 K3 C31 45.48(12) 3_445 3_445 ?
C241 K3 C31 76.28(13) . 3_445 ?
C51 K3 C31 43.84(12) 3_445 3_445 ?
C81 K3 C31 25.65(11) 3_445 3_445 ?
N22 K3 C41 126.07(12) . 3_445 ?
N12 K3 C41 155.39(12) . 3_445 ?
C61 K3 C41 44.64(14) 3_445 3_445 ?
C71 K3 C41 52.69(13) 3_445 3_445 ?
C241 K3 C41 72.05(15) . 3_445 ?
C51 K3 C41 24.72(13) 3_445 3_445 ?
C81 K3 C41 44.60(12) 3_445 3_445 ?
C31 K3 C41 24.97(11) 3_445 3_445 ?
N22 K3 C231 128.78(15) . . ?
N12 K3 C231 121.24(13) . . ?
C61 K3 C231 102.03(16) 3_445 . ?
C71 K3 C231 117.64(14) 3_445 . ?
C241 K3 C231 24.58(18) . . ?
C51 K3 C231 76.52(15) 3_445 . ?
C81 K3 C231 105.12(14) 3_445 . ?
C31 K3 C231 79.51(13) 3_445 . ?
C41 K3 C231 65.10(14) 3_445 . ?
N22 K3 C82 92.81(10) . . ?
N12 K3 C82 22.03(10) . . ?
C61 K3 C82 102.41(12) 3_445 . ?
C71 K3 C82 112.70(11) 3_445 . ?
C241 K3 C82 120.89(12) . . ?
C51 K3 C82 112.87(12) 3_445 . ?
C81 K3 C82 137.57(11) 3_445 . ?
C31 K3 C82 154.37(11) 3_445 . ?
C41 K3 C82 136.25(11) 3_445 . ?
C231 K3 C82 108.27(14) . . ?
N22 K3 C251 87.74(12) . . ?
N12 K3 C251 104.09(11) . . ?
C61 K3 C251 139.24(14) 3_445 . ?
C71 K3 C251 140.15(12) 3_445 . ?
C241 K3 C251 23.49(15) . . ?
C51 K3 C251 114.48(14) 3_445 . ?
C81 K3 C251 115.36(11) 3_445 . ?
C31 K3 C251 95.10(11) 3_445 . ?
C41 K3 C251 95.05(13) 3_445 . ?
C231 K3 C251 41.93(15) . . ?
C82 K3 C251 106.96(11) . . ?
N32 K4 N22 80.63(10) . . ?
N32 K4 N11 116.89(10) . 3_445 ?
N22 K4 N11 91.82(11) . 3_445 ?
N32 K4 C111 143.34(11) . 3_445 ?
N22 K4 C111 128.33(11) . 3_445 ?
N11 K4 C111 87.36(11) 3_445 3_445 ?
N32 K4 C262 26.18(11) . . ?
N22 K4 C262 100.13(11) . . ?
N11 K4 C262 98.92(11) 3_445 . ?
C111 K4 C262 131.05(12) 3_445 . ?
N32 K4 C172 102.33(11) . . ?
N22 K4 C172 25.95(10) . . ?
N11 K4 C172 94.50(11) 3_445 . ?
C111 K4 C172 102.60(11) 3_445 . ?
C262 K4 C172 124.91(11) . . ?
N32 K4 C121 117.06(11) . 3_445 ?
N22 K4 C121 148.16(11) . 3_445 ?
N11 K4 C121 101.57(11) 3_445 3_445 ?
C111 K4 C121 26.62(11) 3_445 3_445 ?
C262 K4 C121 106.04(11) . 3_445 ?
C172 K4 C121 123.07(11) . 3_445 ?
N32 K4 C101 147.11(11) . 3_445 ?
N22 K4 C101 131.29(10) . 3_445 ?
N11 K4 C101 62.50(10) 3_445 3_445 ?
C111 K4 C101 26.13(11) 3_445 3_445 ?
C262 K4 C101 123.07(11) . 3_445 ?
C172 K4 C101 110.54(11) . 3_445 ?
C121 K4 C101 41.43(10) 3_445 3_445 ?
N32 K4 C102 63.38(10) . . ?
N22 K4 C102 24.13(10) . . ?
N11 K4 C102 114.24(10) 3_445 . ?
C111 K4 C102 133.70(11) 3_445 . ?
C262 K4 C102 87.53(11) . . ?
C172 K4 C102 39.11(11) . . ?
C121 K4 C102 139.30(11) 3_445 . ?
C101 K4 C102 149.28(11) 3_445 . ?
N32 K4 C192 22.65(10) . . ?
N22 K4 C192 61.93(9) . . ?
N11 K4 C192 102.66(10) 3_445 . ?
C111 K4 C192 165.98(11) 3_445 . ?
C262 K4 C192 38.39(10) . . ?
C172 K4 C192 86.55(10) . . ?
C121 K4 C192 139.62(11) 3_445 . ?
C101 K4 C192 157.34(10) 3_445 . ?
C102 K4 C192 50.72(9) . . ?
N32 K4 C171 110.37(10) . 3_445 ?
N22 K4 C171 168.83(10) . 3_445 ?
N11 K4 C171 84.93(10) 3_445 3_445 ?
C111 K4 C171 40.97(11) 3_445 3_445 ?
C262 K4 C171 90.95(11) . 3_445 ?
C172 K4 C171 143.56(11) . 3_445 ?
C121 K4 C171 24.70(10) 3_445 3_445 ?
C101 K4 C171 38.26(10) 3_445 3_445 ?
C102 K4 C171 160.78(10) . 3_445 ?
C192 K4 C171 129.22(10) . 3_445 ?
N32 K4 N21 123.81(10) . 3_445 ?
N22 K4 N21 149.97(10) . 3_445 ?
N11 K4 N21 62.67(9) 3_445 3_445 ?
C111 K4 N21 41.71(10) 3_445 3_445 ?
C262 K4 N21 99.37(10) . 3_445 ?
C172 K4 N21 133.64(10) . 3_445 ?
C121 K4 N21 40.75(10) 3_445 3_445 ?
C101 K4 N21 23.71(9) 3_445 3_445 ?
C102 K4 N21 172.74(10) . 3_445 ?
C192 K4 N21 135.46(9) . 3_445 ?
C171 K4 N21 22.95(9) 3_445 3_445 ?
C11 P1 C101 110.12(19) . . ?
C11 P1 C191 109.04(19) . . ?
C101 P1 C191 108.42(18) . . ?
C11 P1 C1 111.0(2) . . ?
C101 P1 C1 110.3(2) . . ?
C191 P1 C1 107.9(2) . . ?
C81 N11 C11 103.3(3) . . ?
C81 N11 K1 109.0(3) . . ?
C11 N11 K1 126.5(3) . . ?
C81 N11 K4 119.6(3) . 3 ?
C11 N11 K4 110.4(3) . 3 ?
K1 N11 K4 88.96(10) . 3 ?
C171 N21 C101 104.7(3) . . ?
C171 N21 K2 98.1(2) . . ?
C101 N21 K2 110.6(2) . . ?
C171 N21 K1 109.3(3) . . ?
C101 N21 K1 124.4(3) . . ?
K2 N21 K1 106.54(12) . . ?
C171 N21 K4 78.2(2) . 3 ?
C101 N21 K4 67.3(2) . 3 ?
K2 N21 K4 174.81(13) . 3 ?
K1 N21 K4 78.27(9) . 3 ?
C261 N31 C191 103.2(4) . . ?
C261 N31 K2 92.2(2) . . ?
C191 N31 K2 103.7(2) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C21 C11 N11 114.5(3) . . ?
C21 C11 P1 127.2(3) . . ?
N11 C11 P1 117.2(3) . . ?
C11 C21 C31 104.2(4) . . ?
C11 C21 C91 130.3(4) . . ?
C31 C21 C91 125.5(4) . . ?
C41 C31 C21 134.4(4) . . ?
C41 C31 C81 119.8(4) . . ?
C21 C31 C81 105.7(4) . . ?
C41 C31 K3 77.9(2) . 3 ?
C21 C31 K3 118.6(3) . 3 ?
C81 C31 K3 76.4(2) . 3 ?
C51 C41 C31 119.3(5) . . ?
C51 C41 K3 75.1(3) . 3 ?
C31 C41 K3 77.2(2) . 3 ?
C51 C41 H41 120.4 . . ?
C31 C41 H41 120.4 . . ?
K3 C41 H41 118.2 3 . ?
C41 C51 C61 121.2(4) . . ?
C41 C51 K3 80.1(3) . 3 ?
C61 C51 K3 74.4(3) . 3 ?
C41 C51 H51 119.4 . . ?
C61 C51 H51 119.4 . . ?
K3 C51 H51 116.6 3 . ?
C71 C61 C51 121.6(4) . . ?
C71 C61 K3 78.5(3) . 3 ?
C51 C61 K3 79.9(3) . 3 ?
C71 C61 H61 119.2 . . ?
C51 C61 H61 119.2 . . ?
K3 C61 H61 112.5 3 . ?
C61 C71 C81 118.1(5) . . ?
C61 C71 K3 75.9(3) . 3 ?
C81 C71 K3 79.8(3) . 3 ?
C61 C71 H71 120.9 . . ?
C81 C71 H71 120.9 . . ?
K3 C71 H71 114.1 3 . ?
N11 C81 C71 127.8(4) . . ?
N11 C81 C31 112.3(4) . . ?
C71 C81 C31 119.9(4) . . ?
N11 C81 K3 119.5(3) . 3 ?
C71 C81 K3 74.4(3) . 3 ?
C31 C81 K3 78.0(2) . 3 ?
N11 C81 K1 49.4(2) . . ?
C71 C81 K1 87.2(3) . . ?
C31 C81 K1 139.5(3) . . ?
K3 C81 K1 141.68(15) 3 . ?
C21 C91 H91A 109.5 . . ?
C21 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C21 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N21 C101 C111 113.4(4) . . ?
N21 C101 P1 115.3(3) . . ?
C111 C101 P1 131.1(3) . . ?
N21 C101 K4 89.0(2) . 3 ?
C111 C101 K4 70.9(2) . 3 ?
P1 C101 K4 105.74(15) . 3 ?
N21 C101 K2 47.62(19) . . ?
C111 C101 K2 117.2(2) . . ?
P1 C101 K2 98.66(16) . . ?
K4 C101 K2 136.41(13) 3 . ?
C101 C111 C121 104.4(4) . . ?
C101 C111 C181 131.3(4) . . ?
C121 C111 C181 124.3(4) . . ?
C101 C111 K4 83.0(2) . 3 ?
C121 C111 K4 82.6(2) . 3 ?
C181 C111 K4 102.7(3) . 3 ?
C131 C121 C111 134.5(4) . . ?
C131 C121 C171 119.4(4) . . ?
C111 C121 C171 106.0(4) . . ?
C131 C121 K4 107.7(3) . 3 ?
C111 C121 K4 70.8(2) . 3 ?
C171 C121 K4 87.8(2) . 3 ?
C141 C131 C121 118.2(4) . . ?
C141 C131 H131 120.9 . . ?
C121 C131 H131 120.9 . . ?
C131 C141 C151 121.8(4) . . ?
C131 C141 H141 119.1 . . ?
C151 C141 H141 119.1 . . ?
C161 C151 C141 121.0(4) . . ?
C161 C151 H151 119.5 . . ?
C141 C151 H151 119.5 . . ?
C151 C161 C171 118.8(4) . . ?
C151 C161 H161 120.6 . . ?
C171 C161 H161 120.6 . . ?
N21 C171 C161 128.0(4) . . ?
N21 C171 C121 111.5(4) . . ?
C161 C171 C121 120.5(4) . . ?
N21 C171 K2 57.2(2) . . ?
C161 C171 K2 91.6(3) . . ?
C121 C171 K2 122.8(3) . . ?
N21 C171 K4 78.8(2) . 3 ?
C161 C171 K4 121.3(3) . 3 ?
C121 C171 K4 67.5(2) . 3 ?
K2 C171 K4 135.92(13) . 3 ?
N21 C171 K1 49.2(2) . . ?
C161 C171 K1 90.3(3) . . ?
C121 C171 K1 136.1(3) . . ?
K2 C171 K1 82.66(10) . . ?
K4 C171 K1 69.86(8) 3 . ?
C111 C181 H18A 109.5 . . ?
C111 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C111 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
N31 C191 C201 114.4(4) . . ?
N31 C191 P1 115.9(3) . . ?
C201 C191 P1 129.7(3) . . ?
N31 C191 K2 52.8(2) . . ?
C201 C191 K2 109.1(3) . . ?
P1 C191 K2 102.39(17) . . ?
C191 C201 C211 103.3(4) . . ?
C191 C201 C271 132.8(4) . . ?
C211 C201 C271 123.9(4) . . ?
C261 C211 C201 107.5(4) . . ?
C261 C211 C221 119.6(5) . . ?
C201 C211 C221 132.9(5) . . ?
C231 C221 C211 118.6(6) . . ?
C231 C221 H221 120.7 . . ?
C211 C221 H221 120.7 . . ?
C241 C231 C221 121.3(6) . . ?
C241 C231 K3 74.0(3) . . ?
C221 C231 K3 94.3(3) . . ?
C241 C231 H231 119.4 . . ?
C221 C231 H231 119.4 . . ?
K3 C231 H231 101.8 . . ?
C231 C241 C251 122.7(5) . . ?
C231 C241 K3 81.4(4) . . ?
C251 C241 K3 91.4(3) . . ?
C231 C241 H241 118.6 . . ?
C251 C241 H241 118.6 . . ?
K3 C241 H241 97.6 . . ?
C241 C251 C261 116.9(5) . . ?
C241 C251 K3 65.1(3) . . ?
C261 C251 K3 92.6(3) . . ?
C241 C251 H251 121.6 . . ?
C261 C251 H251 121.6 . . ?
K3 C251 H251 111.0 . . ?
N31 C261 C211 111.6(4) . . ?
N31 C261 C251 127.5(5) . . ?
C211 C261 C251 120.9(5) . . ?
N31 C261 K2 61.8(2) . . ?
C211 C261 K2 113.3(3) . . ?
C251 C261 K2 96.9(3) . . ?
C201 C271 H27A 109.5 . . ?
C201 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C201 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C12 P2 C102 110.59(18) . . ?
C12 P2 C192 110.13(18) . . ?
C102 P2 C192 107.95(18) . . ?
C12 P2 C2 111.2(2) . . ?
C102 P2 C2 109.3(2) . . ?
C192 P2 C2 107.65(19) . . ?
C82 N12 C12 104.1(3) . . ?
C82 N12 K3 107.7(3) . . ?
C12 N12 K3 128.7(2) . . ?
C82 N12 K2 124.1(2) . . ?
C12 N12 K2 109.8(2) . . ?
K3 N12 K2 83.79(10) . . ?
C172 N22 C102 104.0(3) . . ?
C172 N22 K3 111.3(3) . . ?
C102 N22 K3 129.6(2) . . ?
C172 N22 K4 90.8(2) . . ?
C102 N22 K4 100.7(2) . . ?
K3 N22 K4 113.15(13) . . ?
C172 N22 K2 80.1(2) . . ?
C102 N22 K2 72.2(2) . . ?
K3 N22 K2 79.70(9) . . ?
K4 N22 K2 166.47(14) . . ?
C262 N32 C192 103.7(3) . . ?
C262 N32 K4 92.1(2) . . ?
C192 N32 K4 107.6(2) . . ?
P2 C2 H2A 109.5 . . ?
P2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N12 C12 C22 114.0(3) . . ?
N12 C12 P2 118.6(3) . . ?
C22 C12 P2 126.4(3) . . ?
C12 C22 C32 104.1(4) . . ?
C12 C22 C92 130.4(4) . . ?
C32 C22 C92 125.3(4) . . ?
C42 C32 C22 134.2(4) . . ?
C42 C32 C82 119.5(4) . . ?
C22 C32 C82 106.2(4) . . ?
C42 C32 K1 85.5(2) . . ?
C22 C32 K1 113.3(3) . . ?
C82 C32 K1 70.4(2) . . ?
C52 C42 C32 118.9(4) . . ?
C52 C42 K1 77.4(3) . . ?
C32 C42 K1 70.7(2) . . ?
C52 C42 H42 120.6 . . ?
C32 C42 H42 120.6 . . ?
K1 C42 H42 122.7 . . ?
C42 C52 C62 121.2(4) . . ?
C42 C52 K1 79.9(3) . . ?
C62 C52 K1 69.7(3) . . ?
C42 C52 H52 119.4 . . ?
C62 C52 H52 119.4 . . ?
K1 C52 H52 122.1 . . ?
C72 C62 C52 122.1(4) . . ?
C72 C62 K1 71.7(3) . . ?
C52 C62 K1 86.4(3) . . ?
C72 C62 H62 118.9 . . ?
C52 C62 H62 118.9 . . ?
K1 C62 H62 112.9 . . ?
C62 C72 C82 118.2(5) . . ?
C62 C72 K1 83.7(3) . . ?
C82 C72 K1 77.7(3) . . ?
C62 C72 H72 120.9 . . ?
C82 C72 H72 120.9 . . ?
K1 C72 H72 108.3 . . ?
N12 C82 C72 128.4(4) . . ?
N12 C82 C32 111.6(3) . . ?
C72 C82 C32 120.0(4) . . ?
N12 C82 K1 111.5(3) . . ?
C72 C82 K1 75.9(2) . . ?
C32 C82 K1 84.2(2) . . ?
N12 C82 K3 50.3(2) . . ?
C72 C82 K3 86.4(3) . . ?
C32 C82 K3 140.6(3) . . ?
K1 C82 K3 133.15(14) . . ?
C22 C92 H92A 109.5 . . ?
C22 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C22 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N22 C102 C112 113.6(4) . . ?
N22 C102 P2 115.8(3) . . ?
C112 C102 P2 130.6(3) . . ?
N22 C102 K2 81.8(2) . . ?
C112 C102 K2 78.5(2) . . ?
P2 C102 K2 107.59(16) . . ?
N22 C102 K4 55.1(2) . . ?
C112 C102 K4 106.7(3) . . ?
P2 C102 K4 101.60(16) . . ?
K2 C102 K4 135.53(14) . . ?
C102 C112 C122 103.8(4) . . ?
C102 C112 C182 131.7(4) . . ?
C122 C112 C182 124.5(4) . . ?
C102 C112 K2 74.9(2) . . ?
C122 C112 K2 80.6(2) . . ?
C182 C112 K2 110.5(3) . . ?
C172 C122 C132 119.9(5) . . ?
C172 C122 C112 106.6(4) . . ?
C132 C122 C112 133.4(5) . . ?
C172 C122 K2 78.6(2) . . ?
C132 C122 K2 113.3(3) . . ?
C112 C122 K2 72.9(2) . . ?
C142 C132 C122 117.7(5) . . ?
C142 C132 H132 121.2 . . ?
C122 C132 H132 121.2 . . ?
C132 C142 C152 122.3(4) . . ?
C132 C142 H142 118.8 . . ?
C152 C142 H142 118.8 . . ?
C162 C152 C142 121.4(5) . . ?
C162 C152 H152 119.3 . . ?
C142 C152 H152 119.3 . . ?
C152 C162 C172 117.5(5) . . ?
C152 C162 H162 121.2 . . ?
C172 C162 H162 121.2 . . ?
N22 C172 C122 112.0(4) . . ?
N22 C172 C162 127.0(4) . . ?
C122 C172 C162 121.0(4) . . ?
N22 C172 K4 63.2(2) . . ?
C122 C172 K4 110.3(3) . . ?
C162 C172 K4 96.1(3) . . ?
N22 C172 K2 75.1(2) . . ?
C122 C172 K2 75.8(2) . . ?
C162 C172 K2 117.5(3) . . ?
K4 C172 K2 137.16(14) . . ?
N22 C172 K3 47.4(2) . . ?
C122 C172 K3 142.5(3) . . ?
C162 C172 K3 87.0(3) . . ?
K4 C172 K3 88.63(11) . . ?
K2 C172 K3 68.80(8) . . ?
C112 C182 H18D 109.5 . . ?
C112 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C112 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
N32 C192 C202 114.9(4) . . ?
N32 C192 P2 113.9(3) . . ?
C202 C192 P2 131.2(3) . . ?
N32 C192 K4 49.79(19) . . ?
C202 C192 K4 110.9(3) . . ?
P2 C192 K4 99.37(15) . . ?
C192 C202 C212 103.3(4) . . ?
C192 C202 C272 132.5(4) . . ?
C212 C202 C272 124.2(4) . . ?
C222 C212 C262 119.9(4) . . ?
C222 C212 C202 133.7(4) . . ?
C262 C212 C202 106.4(4) . . ?
C232 C222 C212 118.5(5) . . ?
C232 C222 H222 120.7 . . ?
C212 C222 H222 120.7 . . ?
C222 C232 C242 121.4(5) . . ?
C222 C232 K1 98.8(3) . 3_445 ?
C242 C232 K1 74.5(3) . 3_445 ?
C222 C232 H232 119.3 . . ?
C242 C232 H232 119.3 . . ?
K1 C232 H232 96.7 3_445 . ?
C252 C242 C232 121.8(4) . . ?
C252 C242 K1 96.6(3) . 3_445 ?
C232 C242 K1 79.9(3) . 3_445 ?
C252 C242 H242 119.1 . . ?
C232 C242 H242 119.1 . . ?
K1 C242 H242 93.6 3_445 . ?
C242 C252 C262 117.9(5) . . ?
C242 C252 K4 129.8(3) . . ?
C262 C252 K4 63.8(2) . . ?
C242 C252 H252 121.1 . . ?
C262 C252 H252 121.1 . . ?
K4 C252 H252 78.9 . . ?
N32 C262 C252 127.7(4) . . ?
N32 C262 C212 111.7(4) . . ?
C252 C262 C212 120.5(4) . . ?
N32 C262 K4 61.7(2) . . ?
C252 C262 K4 92.0(3) . . ?
C212 C262 K4 116.5(3) . . ?
C202 C272 H27D 109.5 . . ?
C202 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C202 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
N23 K5 N13 70.28(10) . . ?
N23 K5 C64 117.16(13) . . ?
N13 K5 C64 110.83(12) . . ?
N23 K5 C54 137.06(12) . . ?
N13 K5 C54 127.98(13) . . ?
C64 K5 C54 25.90(14) . . ?
N23 K5 C74 93.20(12) . . ?
N13 K5 C74 111.94(11) . . ?
C64 K5 C74 25.22(13) . . ?
C54 K5 C74 45.25(13) . . ?
N23 K5 C44 127.26(11) . . ?
N13 K5 C44 152.95(12) . . ?
C64 K5 C44 44.92(14) . . ?
C54 K5 C44 24.97(13) . . ?
C74 K5 C44 52.86(13) . . ?
N23 K5 C34 101.58(11) . . ?
N13 K5 C34 156.48(11) . . ?
C64 K5 C34 52.08(12) . . ?
C54 K5 C34 44.52(12) . . ?
C74 K5 C34 45.23(12) . . ?
C44 K5 C34 25.69(11) . . ?
N23 K5 C84 86.14(11) . . ?
N13 K5 C84 131.16(11) . . ?
C64 K5 C84 44.14(12) . . ?
C54 K5 C84 51.90(12) . . ?
C74 K5 C84 25.28(11) . . ?
C44 K5 C84 45.10(11) . . ?
C34 K5 C84 25.65(11) . . ?
N23 K5 C244 104.07(16) . 3_445 ?
N13 K5 C244 124.46(13) . 3_445 ?
C64 K5 C244 119.31(16) . 3_445 ?
C54 K5 C244 94.57(16) . 3_445 ?
C74 K5 C244 123.60(13) . 3_445 ?
C44 K5 C244 74.97(14) . 3_445 ?
C34 K5 C244 78.57(13) . 3_445 ?
C84 K5 C244 102.13(13) . 3_445 ?
N23 K5 C234 127.71(17) . 3_445 ?
N13 K5 C234 122.14(14) . 3_445 ?
C64 K5 C234 105.13(16) . 3_445 ?
C54 K5 C234 79.26(16) . 3_445 ?
C74 K5 C234 119.55(14) . 3_445 ?
C44 K5 C234 66.70(14) . 3_445 ?
C34 K5 C234 80.61(14) . 3_445 ?
C84 K5 C234 106.26(14) . 3_445 ?
C244 K5 C234 24.25(19) 3_445 3_445 ?
N23 K5 C83 92.19(10) . . ?
N13 K5 C83 21.95(10) . . ?
C64 K5 C83 100.14(12) . . ?
C54 K5 C83 110.48(12) . . ?
C74 K5 C83 110.64(11) . . ?
C44 K5 C83 134.24(12) . . ?
C34 K5 C83 152.20(11) . . ?
C84 K5 C83 135.15(11) . . ?
C244 K5 C83 121.56(13) 3_445 . ?
C234 K5 C83 109.81(15) 3_445 . ?
N23 K5 C173 21.60(10) . . ?
N13 K5 C173 84.31(10) . . ?
C64 K5 C173 128.70(12) . . ?
C54 K5 C173 138.82(12) . . ?
C74 K5 C173 103.49(11) . . ?
C44 K5 C173 119.27(11) . . ?
C34 K5 C173 95.24(11) . . ?
C84 K5 C173 88.35(10) . . ?
C244 K5 C173 82.59(16) 3_445 . ?
C234 K5 C173 106.52(16) 3_445 . ?
C83 K5 C173 105.67(10) . . ?
N33 K6 N23 80.62(10) . . ?
N33 K6 N14 116.86(10) . . ?
N23 K6 N14 92.75(11) . . ?
N33 K6 C114 142.86(11) . . ?
N23 K6 C114 128.54(11) . . ?
N14 K6 C114 87.40(11) . . ?
N33 K6 C263 26.27(11) . . ?
N23 K6 C263 100.23(11) . . ?
N14 K6 C263 98.56(11) . . ?
C114 K6 C263 130.65(11) . . ?
N33 K6 C173 102.12(11) . . ?
N23 K6 C173 25.74(10) . . ?
N14 K6 C173 95.44(11) . . ?
C114 K6 C173 102.99(11) . . ?
C263 K6 C173 124.80(11) . . ?
N33 K6 C104 146.97(11) . . ?
N23 K6 C104 131.53(11) . . ?
N14 K6 C104 62.33(10) . . ?
C114 K6 C104 26.19(10) . . ?
C263 K6 C104 122.93(11) . . ?
C173 K6 C104 110.88(11) . . ?
N33 K6 C124 116.70(11) . . ?
N23 K6 C124 148.41(11) . . ?
N14 K6 C124 101.00(11) . . ?
C114 K6 C124 26.57(11) . . ?
C263 K6 C124 105.56(11) . . ?
C173 K6 C124 123.56(11) . . ?
C104 K6 C124 41.31(11) . . ?
N33 K6 C103 63.56(10) . . ?
N23 K6 C103 23.77(10) . . ?
N14 K6 C103 114.76(10) . . ?
C114 K6 C103 133.69(10) . . ?
C263 K6 C103 87.76(10) . . ?
C173 K6 C103 38.70(10) . . ?
C104 K6 C103 149.20(11) . . ?
C124 K6 C103 139.59(11) . . ?
N33 K6 C193 22.79(10) . . ?
N23 K6 C193 61.91(10) . . ?
N14 K6 C193 102.71(10) . . ?
C114 K6 C193 165.64(11) . . ?
C263 K6 C193 38.49(10) . . ?
C173 K6 C193 86.35(10) . . ?
C104 K6 C193 157.34(11) . . ?
C124 K6 C193 139.38(11) . . ?
C103 K6 C193 50.85(9) . . ?
N33 K6 C174 110.14(10) . . ?
N23 K6 C174 169.08(11) . . ?
N14 K6 C174 84.10(10) . . ?
C114 K6 C174 41.04(10) . . ?
C263 K6 C174 90.59(11) . . ?
C173 K6 C174 144.02(11) . . ?
C104 K6 C174 38.21(10) . . ?
C124 K6 C174 24.70(10) . . ?
C103 K6 C174 161.10(10) . . ?
C193 K6 C174 128.98(10) . . ?
N33 K6 N24 123.71(10) . . ?
N23 K6 N24 150.10(10) . . ?
N14 K6 N24 61.92(9) . . ?
C114 K6 N24 41.89(9) . . ?
C263 K6 N24 99.16(10) . . ?
C173 K6 N24 133.96(10) . . ?
C104 K6 N24 23.77(9) . . ?
C124 K6 N24 40.75(10) . . ?
C103 K6 N24 172.63(9) . . ?
C193 K6 N24 135.27(9) . . ?
C174 K6 N24 22.93(9) . . ?
N14 K7 N24 71.97(10) . . ?
N14 K7 C73 118.16(12) . 3 ?
N24 K7 C73 100.74(12) . 3 ?
N14 K7 C243 118.15(12) . . ?
N24 K7 C243 99.16(13) . . ?
C73 K7 C243 123.58(13) 3 . ?
N14 K7 C83 138.57(12) . 3 ?
N24 K7 C83 92.13(11) . 3 ?
C73 K7 C83 25.95(11) 3 3 ?
C243 K7 C83 101.75(12) . 3 ?
N14 K7 C233 118.54(12) . . ?
N24 K7 C233 124.43(14) . . ?
C73 K7 C233 115.21(13) 3 . ?
C243 K7 C233 25.53(15) . . ?
C83 K7 C233 102.15(12) 3 . ?
N14 K7 C63 115.53(12) . 3 ?
N24 K7 C63 124.62(12) . 3 ?
C73 K7 C63 24.79(12) 3 3 ?
C243 K7 C63 118.43(14) . 3 ?
C83 K7 C63 44.03(11) 3 3 ?
C233 K7 C63 100.68(14) . 3 ?
N14 K7 C33 163.42(11) . 3 ?
N24 K7 C33 106.92(10) . 3 ?
C73 K7 C33 45.31(11) 3 3 ?
C243 K7 C33 78.43(12) . 3 ?
C83 K7 C33 25.93(11) 3 3 ?
C233 K7 C33 76.21(12) . 3 ?
C63 K7 C33 50.78(11) 3 3 ?
N14 K7 C53 130.15(12) . 3 ?
N24 K7 C53 142.07(12) . 3 ?
C73 K7 C53 43.56(13) 3 3 ?
C243 K7 C53 94.69(14) . 3 ?
C83 K7 C53 50.35(11) 3 3 ?
C233 K7 C53 76.14(14) . 3 ?
C63 K7 C53 24.58(13) 3 3 ?
C33 K7 C53 42.09(11) 3 3 ?
N14 K7 C43 152.84(11) . 3 ?
N24 K7 C43 130.96(11) . 3 ?
C73 K7 C43 50.88(12) 3 3 ?
C243 K7 C43 76.64(13) . 3 ?
C83 K7 C43 43.63(11) 3 3 ?
C233 K7 C43 64.35(12) . 3 ?
C63 K7 C43 42.46(12) 3 3 ?
C33 K7 C43 24.04(10) 3 3 ?
C53 K7 C43 23.07(12) 3 3 ?
N14 K7 C84 22.02(10) . . ?
N24 K7 C84 93.96(10) . . ?
C73 K7 C84 113.85(12) 3 . ?
C243 K7 C84 116.72(12) . . ?
C83 K7 C84 139.41(12) 3 . ?
C233 K7 C84 107.07(12) . . ?
C63 K7 C84 102.31(11) 3 . ?
C33 K7 C84 152.26(11) 3 . ?
C53 K7 C84 110.92(11) 3 . ?
C43 K7 C84 132.13(11) 3 . ?
N14 K7 C174 84.02(10) . . ?
N24 K7 C174 21.79(10) . . ?
C73 K7 C174 111.62(11) 3 . ?
C243 K7 C174 77.44(13) . . ?
C83 K7 C174 94.85(10) 3 . ?
C233 K7 C174 102.83(13) . . ?
C63 K7 C174 136.27(11) 3 . ?
C33 K7 C174 100.65(10) 3 . ?
C53 K7 C174 142.48(11) 3 . ?
C43 K7 C174 122.64(11) 3 . ?
C84 K7 C174 105.22(10) . . ?
N24 K8 N34 80.87(11) . . ?
N24 K8 N13 92.59(10) . 3 ?
N34 K8 N13 117.50(11) . 3 ?
N24 K8 C103 128.18(11) . 3 ?
N34 K8 C103 150.71(11) . 3 ?
N13 K8 C103 63.96(10) 3 3 ?
N24 K8 C113 123.20(12) . 3 ?
N34 K8 C113 144.59(12) . 3 ?
N13 K8 C113 89.21(10) 3 3 ?
C103 K8 C113 26.57(10) 3 3 ?
N24 K8 C264 100.32(11) . . ?
N34 K8 C264 25.82(12) . . ?
N13 K8 C264 99.73(12) 3 . ?
C103 K8 C264 127.61(12) 3 . ?
C113 K8 C264 135.20(12) 3 . ?
N24 K8 C123 141.79(12) . 3 ?
N34 K8 C123 118.92(12) . 3 ?
N13 K8 C123 103.94(10) 3 3 ?
C103 K8 C123 42.06(10) 3 3 ?
C113 K8 C123 26.34(12) 3 3 ?
C264 K8 C123 110.21(13) . 3 ?
N24 K8 N23 149.77(10) . 3 ?
N34 K8 N23 125.71(11) . 3 ?
N13 K8 N23 63.70(9) 3 3 ?
C103 K8 N23 25.68(10) 3 3 ?
C113 K8 N23 43.99(10) 3 3 ?
C264 K8 N23 101.94(11) . 3 ?
C123 K8 N23 42.87(10) 3 3 ?
N24 K8 C173 165.78(11) . 3 ?
N34 K8 C173 111.39(11) . 3 ?
N13 K8 C173 88.01(10) 3 3 ?
C103 K8 C173 40.55(10) 3 3 ?
C113 K8 C173 42.59(12) 3 3 ?
C264 K8 C173 93.57(12) . 3 ?
C123 K8 C173 25.84(12) 3 3 ?
N23 K8 C173 24.84(9) 3 3 ?
N24 K8 C174 24.69(10) . . ?
N34 K8 C174 101.79(11) . . ?
N13 K8 C174 94.39(10) 3 . ?
C103 K8 C174 107.31(11) 3 . ?
C113 K8 C174 98.56(11) 3 . ?
C264 K8 C174 124.00(12) . . ?
C123 K8 C174 118.29(12) 3 . ?
N23 K8 C174 132.43(10) 3 . ?
C173 K8 C174 141.10(11) 3 . ?
N24 K8 C194 61.86(10) . . ?
N34 K8 C194 23.69(11) . . ?
N13 K8 C194 102.18(10) 3 . ?
C103 K8 C194 161.16(11) 3 . ?
C113 K8 C194 167.59(11) 3 . ?
C264 K8 C194 38.51(11) . . ?
C123 K8 C194 142.60(11) 3 . ?
N23 K8 C194 137.94(10) 3 . ?
C173 K8 C194 131.82(11) 3 . ?
C174 K8 C194 85.59(10) . . ?
N24 K8 C104 22.36(9) . . ?
N34 K8 C104 64.11(10) . . ?
N13 K8 C104 113.03(10) 3 . ?
C103 K8 C104 144.64(11) 3 . ?
C113 K8 C104 128.85(11) 3 . ?
C264 K8 C104 87.67(11) . . ?
C123 K8 C104 135.44(11) 3 . ?
N23 K8 C104 170.17(10) 3 . ?
C173 K8 C104 158.43(11) 3 . ?
C174 K8 C104 37.75(10) . . ?
C194 K8 C104 50.87(10) . . ?
C13 P3 C193 110.25(18) . . ?
C13 P3 C103 110.35(18) . . ?
C193 P3 C103 108.70(18) . . ?
C13 P3 C3 110.9(2) . . ?
C193 P3 C3 107.3(2) . . ?
C103 P3 C3 109.4(2) . . ?
C83 N13 C13 103.5(3) . . ?
C83 N13 K5 108.1(3) . . ?
C13 N13 K5 129.4(2) . . ?
C83 N13 K8 124.1(3) . 3_445 ?
C13 N13 K8 109.9(2) . 3_445 ?
K5 N13 K8 83.39(10) . 3_445 ?
C173 N23 C103 103.9(3) . . ?
C173 N23 K5 109.9(3) . . ?
C103 N23 K5 130.1(2) . . ?
C173 N23 K6 91.7(2) . . ?
C103 N23 K6 101.6(2) . . ?
K5 N23 K6 112.77(13) . . ?
C173 N23 K8 79.2(2) . 3_445 ?
C103 N23 K8 72.0(2) . 3_445 ?
K5 N23 K8 79.38(9) . 3_445 ?
K6 N23 K8 166.97(14) . 3_445 ?
C263 N33 C193 103.4(3) . . ?
C263 N33 K6 92.4(2) . . ?
C193 N33 K6 107.3(2) . . ?
P3 C3 H3A 109.5 . . ?
P3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N13 C13 C23 113.8(3) . . ?
N13 C13 P3 118.2(3) . . ?
C23 C13 P3 127.1(3) . . ?
C13 C23 C33 104.8(4) . . ?
C13 C23 C93 129.5(4) . . ?
C33 C23 C93 125.6(4) . . ?
C43 C33 C23 134.6(4) . . ?
C43 C33 C83 119.4(4) . . ?
C23 C33 C83 106.0(3) . . ?
C43 C33 K7 84.7(2) . 3_445 ?
C23 C33 K7 113.0(2) . 3_445 ?
C83 C33 K7 72.3(2) . 3_445 ?
C53 C43 C33 120.4(5) . . ?
C53 C43 K7 78.3(3) . 3_445 ?
C33 C43 K7 71.3(2) . 3_445 ?
C53 C43 H43 119.8 . . ?
C33 C43 H43 119.8 . . ?
K7 C43 H43 121.8 3_445 . ?
C43 C53 C63 119.9(4) . . ?
C43 C53 K7 78.7(3) . 3_445 ?
C63 C53 K7 71.0(3) . 3_445 ?
C43 C53 H53 120.0 . . ?
C63 C53 H53 120.0 . . ?
K7 C53 H53 121.4 3_445 . ?
C73 C63 C53 121.3(4) . . ?
C73 C63 K7 72.3(3) . 3_445 ?
C53 C63 K7 84.4(3) . 3_445 ?
C73 C63 H63 119.4 . . ?
C53 C63 H63 119.4 . . ?
K7 C63 H63 114.2 3_445 . ?
C63 C73 C83 119.2(4) . . ?
C63 C73 K7 82.9(3) . 3_445 ?
C83 C73 K7 77.7(3) . 3_445 ?
C63 C73 H73 120.4 . . ?
C83 C73 H73 120.4 . . ?
K7 C73 H73 109.5 3_445 . ?
N13 C83 C73 128.4(4) . . ?
N13 C83 C33 111.9(4) . . ?
C73 C83 C33 119.7(4) . . ?
N13 C83 K7 111.6(3) . 3_445 ?
C73 C83 K7 76.4(3) . 3_445 ?
C33 C83 K7 81.8(2) . 3_445 ?
N13 C83 K5 50.0(2) . . ?
C73 C83 K5 86.6(3) . . ?
C33 C83 K5 142.1(3) . . ?
K7 C83 K5 133.85(14) 3_445 . ?
C23 C93 H93A 109.5 . . ?
C23 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C23 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N23 C103 C113 114.1(3) . . ?
N23 C103 P3 115.3(3) . . ?
C113 C103 P3 130.6(3) . . ?
N23 C103 K8 82.3(2) . 3_445 ?
C113 C103 K8 78.7(2) . 3_445 ?
P3 C103 K8 108.12(16) . 3_445 ?
N23 C103 K6 54.7(2) . . ?
C113 C103 K6 107.0(2) . . ?
P3 C103 K6 100.74(15) . . ?
K8 C103 K6 135.61(13) 3_445 . ?
C103 C113 C123 103.6(4) . . ?
C103 C113 C183 131.4(4) . . ?
C123 C113 C183 125.0(4) . . ?
C103 C113 K8 74.7(2) . 3_445 ?
C123 C113 K8 79.7(2) . 3_445 ?
C183 C113 K8 110.0(3) . 3_445 ?
C133 C123 C173 119.3(4) . . ?
C133 C123 C113 133.9(5) . . ?
C173 C123 C113 106.8(4) . . ?
C133 C123 K8 112.6(3) . 3_445 ?
C173 C123 K8 78.8(2) . 3_445 ?
C113 C123 K8 73.9(2) . 3_445 ?
C143 C133 C123 119.1(5) . . ?
C143 C133 H133 120.4 . . ?
C123 C133 H133 120.4 . . ?
C133 C143 C153 121.0(5) . . ?
C133 C143 H143 119.5 . . ?
C153 C143 H143 119.5 . . ?
C163 C153 C143 121.5(5) . . ?
C163 C153 H153 119.3 . . ?
C143 C153 H153 119.3 . . ?
C153 C163 C173 118.7(5) . . ?
C153 C163 H163 120.6 . . ?
C173 C163 H163 120.6 . . ?
N23 C173 C163 128.1(4) . . ?
N23 C173 C123 111.6(4) . . ?
C163 C173 C123 120.3(4) . . ?
N23 C173 K6 62.5(2) . . ?
C163 C173 K6 96.3(3) . . ?
C123 C173 K6 110.7(3) . . ?
N23 C173 K8 75.9(2) . 3_445 ?
C163 C173 K8 117.3(3) . 3_445 ?
C123 C173 K8 75.4(2) . 3_445 ?
K6 C173 K8 137.47(14) . 3_445 ?
N23 C173 K5 48.5(2) . . ?
C163 C173 K5 87.3(3) . . ?
C123 C173 K5 142.6(3) . . ?
K6 C173 K5 88.60(11) . . ?
K8 C173 K5 69.14(8) 3_445 . ?
C113 C183 H18G 109.5 . . ?
C113 C183 H18H 109.5 . . ?
H18G C183 H18H 109.5 . . ?
C113 C183 H18I 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
N33 C193 C203 114.5(4) . . ?
N33 C193 P3 114.0(3) . . ?
C203 C193 P3 131.6(3) . . ?
N33 C193 K6 49.9(2) . . ?
C203 C193 K6 111.2(3) . . ?
P3 C193 K6 99.37(16) . . ?
C193 C203 C213 103.7(4) . . ?
C193 C203 C273 131.8(4) . . ?
C213 C203 C273 124.5(4) . . ?
C203 C213 C263 106.9(4) . . ?
C203 C213 C223 133.5(4) . . ?
C263 C213 C223 119.6(4) . . ?
C233 C223 C213 118.3(5) . . ?
C233 C223 H223 120.8 . . ?
C213 C223 H223 120.8 . . ?
C223 C233 C243 121.5(5) . . ?
C223 C233 K7 99.0(3) . . ?
C243 C233 K7 74.2(3) . . ?
C223 C233 H233 119.2 . . ?
C243 C233 H233 119.2 . . ?
K7 C233 H233 96.8 . . ?
C253 C243 C233 121.7(4) . . ?
C253 C243 K7 96.6(3) . . ?
C233 C243 K7 80.2(3) . . ?
C253 C243 H243 119.2 . . ?
C233 C243 H243 119.2 . . ?
K7 C243 H243 93.2 . . ?
C243 C253 C263 117.9(5) . . ?
C243 C253 K6 129.6(3) . . ?
C263 C253 K6 63.7(2) . . ?
C243 C253 H253 121.0 . . ?
C263 C253 H253 121.0 . . ?
K6 C253 H253 79.1 . . ?
N33 C263 C253 127.5(4) . . ?
N33 C263 C213 111.5(4) . . ?
C253 C263 C213 120.9(4) . . ?
N33 C263 K6 61.3(2) . . ?
C253 C263 K6 92.1(3) . . ?
C213 C263 K6 116.4(3) . . ?
C203 C273 H27G 109.5 . . ?
C203 C273 H27H 109.5 . . ?
H27G C273 H27H 109.5 . . ?
C203 C273 H27I 109.5 . . ?
H27G C273 H27I 109.5 . . ?
H27H C273 H27I 109.5 . . ?
C14 P4 C104 109.64(19) . . ?
C14 P4 C194 109.9(2) . . ?
C104 P4 C194 109.14(19) . . ?
C14 P4 C4 110.6(2) . . ?
C104 P4 C4 109.8(2) . . ?
C194 P4 C4 107.7(2) . . ?
C84 N14 C14 103.4(3) . . ?
C84 N14 K7 108.8(3) . . ?
C14 N14 K7 127.0(3) . . ?
C84 N14 K6 118.6(3) . . ?
C14 N14 K6 110.1(3) . . ?
K7 N14 K6 89.90(10) . . ?
C174 N24 C104 103.8(3) . . ?
C174 N24 K8 99.0(2) . . ?
C104 N24 K8 109.5(2) . . ?
C174 N24 K7 108.5(2) . . ?
C104 N24 K7 124.5(2) . . ?
K8 N24 K7 108.48(12) . . ?
C174 N24 K6 77.7(2) . . ?
C104 N24 K6 66.1(2) . . ?
K8 N24 K6 173.27(13) . . ?
K7 N24 K6 78.21(8) . . ?
C264 N34 C194 102.9(4) . . ?
C264 N34 K8 92.7(2) . . ?
C194 N34 K8 102.5(2) . . ?
P4 C4 H4A 109.5 . . ?
P4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N14 C14 C24 113.8(4) . . ?
N14 C14 P4 117.5(3) . . ?
C24 C14 P4 127.5(3) . . ?
C14 C24 C34 104.8(4) . . ?
C14 C24 C94 129.6(4) . . ?
C34 C24 C94 125.5(4) . . ?
C24 C34 C44 134.3(4) . . ?
C24 C34 C84 106.4(4) . . ?
C44 C34 C84 119.2(4) . . ?
C24 C34 K5 117.8(3) . . ?
C44 C34 K5 76.5(2) . . ?
C84 C34 K5 77.5(3) . . ?
C54 C44 C34 119.1(4) . . ?
C54 C44 K5 75.7(3) . . ?
C34 C44 K5 77.8(2) . . ?
C54 C44 H44 120.5 . . ?
C34 C44 H44 120.5 . . ?
K5 C44 H44 116.8 . . ?
C44 C54 C64 120.8(4) . . ?
C44 C54 K5 79.3(3) . . ?
C64 C54 K5 76.3(3) . . ?
C44 C54 H54 119.6 . . ?
C64 C54 H54 119.6 . . ?
K5 C54 H54 115.3 . . ?
C74 C64 C54 121.8(4) . . ?
C74 C64 K5 79.3(3) . . ?
C54 C64 K5 77.8(3) . . ?
C74 C64 H64 119.1 . . ?
C54 C64 H64 119.1 . . ?
K5 C64 H64 114.1 . . ?
C64 C74 C84 118.4(4) . . ?
C64 C74 K5 75.5(3) . . ?
C84 C74 K5 79.0(3) . . ?
C64 C74 H74 120.8 . . ?
C84 C74 H74 120.8 . . ?
K5 C74 H74 115.6 . . ?
N14 C84 C74 127.8(4) . . ?
N14 C84 C34 111.5(4) . . ?
C74 C84 C34 120.6(4) . . ?
N14 C84 K5 119.5(3) . . ?
C74 C84 K5 75.7(3) . . ?
C34 C84 K5 76.8(2) . . ?
N14 C84 K7 49.2(2) . . ?
C74 C84 K7 87.5(3) . . ?
C34 C84 K7 138.8(3) . . ?
K5 C84 K7 143.24(15) . . ?
C24 C94 H94A 109.5 . . ?
C24 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C24 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N24 C104 C114 114.1(4) . . ?
N24 C104 P4 114.6(3) . . ?
C114 C104 P4 131.2(3) . . ?
N24 C104 K6 90.1(2) . . ?
C114 C104 K6 70.6(2) . . ?
P4 C104 K6 105.50(16) . . ?
N24 C104 K8 48.18(19) . . ?
C114 C104 K8 117.2(3) . . ?
P4 C104 K8 98.02(16) . . ?
K6 C104 K8 138.04(13) . . ?
C104 C114 C124 104.0(3) . . ?
C104 C114 C184 130.9(4) . . ?
C124 C114 C184 125.0(4) . . ?
C104 C114 K6 83.2(2) . . ?
C124 C114 K6 83.0(2) . . ?
C184 C114 K6 101.8(3) . . ?
C134 C124 C114 134.3(4) . . ?
C134 C124 C174 119.1(4) . . ?
C114 C124 C174 106.6(4) . . ?
C134 C124 K6 107.3(3) . . ?
C114 C124 K6 70.5(2) . . ?
C174 C124 K6 88.5(2) . . ?
C144 C134 C124 118.9(4) . . ?
C144 C134 H134 120.6 . . ?
C124 C134 H134 120.6 . . ?
C134 C144 C154 121.5(4) . . ?
C134 C144 H144 119.2 . . ?
C154 C144 H144 119.2 . . ?
C164 C154 C144 121.1(4) . . ?
C164 C154 H154 119.5 . . ?
C144 C154 H154 119.5 . . ?
C154 C164 C174 118.8(4) . . ?
C154 C164 H164 120.6 . . ?
C174 C164 H164 120.6 . . ?
N24 C174 C164 128.1(4) . . ?
N24 C174 C124 111.5(4) . . ?
C164 C174 C124 120.4(4) . . ?
N24 C174 K8 56.3(2) . . ?
C164 C174 K8 93.1(3) . . ?
C124 C174 K8 121.5(3) . . ?
N24 C174 K6 79.3(2) . . ?
C164 C174 K6 121.7(3) . . ?
C124 C174 K6 66.8(2) . . ?
K8 C174 K6 135.26(13) . . ?
N24 C174 K7 49.7(2) . . ?
C164 C174 K7 90.4(3) . . ?
C124 C174 K7 135.9(3) . . ?
K8 C174 K7 83.65(9) . . ?
K6 C174 K7 70.15(8) . . ?
C114 C184 H18J 109.5 . . ?
C114 C184 H18K 109.5 . . ?
H18J C184 H18K 109.5 . . ?
C114 C184 H18L 109.5 . . ?
H18J C184 H18L 109.5 . . ?
H18K C184 H18L 109.5 . . ?
N34 C194 C204 115.4(4) . . ?
N34 C194 P4 115.6(3) . . ?
C204 C194 P4 129.0(3) . . ?
N34 C194 K8 53.8(2) . . ?
C204 C194 K8 108.4(3) . . ?
P4 C194 K8 101.61(16) . . ?
C194 C204 C214 103.3(4) . . ?
C194 C204 C274 133.0(4) . . ?
C214 C204 C274 123.6(4) . . ?
C264 C214 C224 120.7(5) . . ?
C264 C214 C204 105.8(4) . . ?
C224 C214 C204 133.5(5) . . ?
C234 C224 C214 117.3(6) . . ?
C234 C224 H224 121.3 . . ?
C214 C224 H224 121.3 . . ?
C244 C234 C224 122.0(6) . . ?
C244 C234 K5 77.0(3) . 3 ?
C224 C234 K5 90.8(3) . 3 ?
C244 C234 H234 119.0 . . ?
C224 C234 H234 119.0 . . ?
K5 C234 H234 102.6 3 . ?
C234 C244 C254 122.0(6) . . ?
C234 C244 K5 78.8(4) . 3 ?
C254 C244 K5 91.6(3) . 3 ?
C234 C244 H244 119.0 . . ?
C254 C244 H244 119.0 . . ?
K5 C244 H244 99.9 3 . ?
C244 C254 C264 118.0(6) . . ?
C244 C254 H254 121.0 . . ?
C264 C254 H254 121.0 . . ?
N34 C264 C214 112.6(4) . . ?
N34 C264 C254 127.5(5) . . ?
C214 C264 C254 119.9(5) . . ?
N34 C264 K8 61.5(2) . . ?
C214 C264 K8 111.4(3) . . ?
C254 C264 K8 97.8(3) . . ?
C204 C274 H27J 109.5 . . ?
C204 C274 H27K 109.5 . . ?
H27J C274 H27K 109.5 . . ?
C204 C274 H27L 109.5 . . ?
H27J C274 H27L 109.5 . . ?
H27K C274 H27L 109.5 . . ?
N15 C15 C25 175.8(10) . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
C81 N11 C11 C21 -1.2(5) . . . . ?
K1 N11 C11 C21 -127.5(3) . . . . ?
K4 N11 C11 C21 127.9(3) 3 . . . ?
C81 N11 C11 P1 167.3(3) . . . . ?
K1 N11 C11 P1 41.0(4) . . . . ?
K4 N11 C11 P1 -63.6(3) 3 . . . ?
C101 P1 C11 C21 -166.1(4) . . . . ?
C191 P1 C11 C21 75.0(4) . . . . ?
C1 P1 C11 C21 -43.7(5) . . . . ?
C101 P1 C11 N11 27.0(4) . . . . ?
C191 P1 C11 N11 -91.8(3) . . . . ?
C1 P1 C11 N11 149.4(3) . . . . ?
N11 C11 C21 C31 1.7(5) . . . . ?
P1 C11 C21 C31 -165.5(3) . . . . ?
N11 C11 C21 C91 178.6(5) . . . . ?
P1 C11 C21 C91 11.5(7) . . . . ?
C11 C21 C31 C41 174.3(5) . . . . ?
C91 C21 C31 C41 -2.8(8) . . . . ?
C11 C21 C31 C81 -1.5(5) . . . . ?
C91 C21 C31 C81 -178.6(4) . . . . ?
C11 C21 C31 K3 -84.2(4) . . . 3 ?
C91 C21 C31 K3 98.7(5) . . . 3 ?
C21 C31 C41 C51 -177.0(5) . . . . ?
C81 C31 C41 C51 -1.8(6) . . . . ?
K3 C31 C41 C51 64.6(4) 3 . . . ?
C21 C31 C41 K3 118.4(5) . . . 3 ?
C81 C31 C41 K3 -66.4(4) . . . 3 ?
C31 C41 C51 C61 -0.7(7) . . . . ?
K3 C41 C51 C61 64.9(4) 3 . . . ?
C31 C41 C51 K3 -65.7(4) . . . 3 ?
C41 C51 C61 C71 1.9(7) . . . . ?
K3 C51 C61 C71 69.7(4) 3 . . . ?
C41 C51 C61 K3 -67.9(4) . . . 3 ?
C51 C61 C71 C81 -0.4(7) . . . . ?
K3 C61 C71 C81 70.1(4) 3 . . . ?
C51 C61 C71 K3 -70.5(4) . . . 3 ?
C11 N11 C81 C71 -178.6(5) . . . . ?
K1 N11 C81 C71 -41.8(5) . . . . ?
K4 N11 C81 C71 58.2(5) 3 . . . ?
C11 N11 C81 C31 0.2(5) . . . . ?
K1 N11 C81 C31 136.9(3) . . . . ?
K4 N11 C81 C31 -123.1(3) 3 . . . ?
C11 N11 C81 K3 88.6(3) . . . 3 ?
K1 N11 C81 K3 -134.61(19) . . . 3 ?
K4 N11 C81 K3 -34.6(4) 3 . . 3 ?
C11 N11 C81 K1 -136.8(4) . . . . ?
K4 N11 C81 K1 100.0(3) 3 . . . ?
C61 C71 C81 N11 176.6(4) . . . . ?
K3 C71 C81 N11 -115.5(4) 3 . . . ?
C61 C71 C81 C31 -2.1(7) . . . . ?
K3 C71 C81 C31 65.8(4) 3 . . . ?
C61 C71 C81 K3 -67.9(4) . . . 3 ?
C61 C71 C81 K1 146.1(4) . . . . ?
K3 C71 C81 K1 -145.98(12) 3 . . . ?
C41 C31 C81 N11 -175.7(4) . . . . ?
C21 C31 C81 N11 0.8(5) . . . . ?
K3 C31 C81 N11 117.2(3) 3 . . . ?
C41 C31 C81 C71 3.2(6) . . . . ?
C21 C31 C81 C71 179.7(4) . . . . ?
K3 C31 C81 C71 -63.9(4) 3 . . . ?
C41 C31 C81 K3 67.1(4) . . . 3 ?
C21 C31 C81 K3 -116.4(3) . . . 3 ?
C41 C31 C81 K1 -122.7(4) . . . . ?
C21 C31 C81 K1 53.7(5) . . . . ?
K3 C31 C81 K1 170.1(4) 3 . . . ?
C171 N21 C101 C111 1.5(5) . . . . ?
K2 N21 C101 C111 106.3(3) . . . . ?
K1 N21 C101 C111 -125.0(3) . . . . ?
K4 N21 C101 C111 -68.6(3) 3 . . . ?
C171 N21 C101 P1 177.1(3) . . . . ?
K2 N21 C101 P1 -78.1(3) . . . . ?
K1 N21 C101 P1 50.6(4) . . . . ?
K4 N21 C101 P1 107.0(2) 3 . . . ?
C171 N21 C101 K4 70.2(3) . . . 3 ?
K2 N21 C101 K4 174.92(14) . . . 3 ?
K1 N21 C101 K4 -56.3(3) . . . 3 ?
C171 N21 C101 K2 -104.8(3) . . . . ?
K1 N21 C101 K2 128.7(3) . . . . ?
K4 N21 C101 K2 -174.92(14) 3 . . . ?
C11 P1 C101 N21 -78.8(3) . . . . ?
C191 P1 C101 N21 40.4(3) . . . . ?
C1 P1 C101 N21 158.4(3) . . . . ?
C11 P1 C101 C111 95.9(4) . . . . ?
C191 P1 C101 C111 -144.9(4) . . . . ?
C1 P1 C101 C111 -27.0(4) . . . . ?
C11 P1 C101 K4 17.8(2) . . . 3 ?
C191 P1 C101 K4 136.97(17) . . . 3 ?
C1 P1 C101 K4 -105.1(2) . . . 3 ?
C11 P1 C101 K2 -125.78(16) . . . . ?
C191 P1 C101 K2 -6.56(19) . . . . ?
C1 P1 C101 K2 111.37(19) . . . . ?
N21 C101 C111 C121 -0.2(5) . . . . ?
P1 C101 C111 C121 -175.0(3) . . . . ?
K4 C101 C111 C121 -80.5(3) 3 . . . ?
K2 C101 C111 C121 52.7(4) . . . . ?
N21 C101 C111 C181 -179.0(4) . . . . ?
P1 C101 C111 C181 6.2(7) . . . . ?
K4 C101 C111 C181 100.7(5) 3 . . . ?
K2 C101 C111 C181 -126.1(4) . . . . ?
N21 C101 C111 K4 80.2(3) . . . 3 ?
P1 C101 C111 K4 -94.5(3) . . . 3 ?
K2 C101 C111 K4 133.14(18) . . . 3 ?
C101 C111 C121 C131 177.0(4) . . . . ?
C181 C111 C121 C131 -4.1(7) . . . . ?
K4 C111 C121 C131 96.2(5) 3 . . . ?
C101 C111 C121 C171 -1.1(4) . . . . ?
C181 C111 C121 C171 177.8(4) . . . . ?
K4 C111 C121 C171 -81.9(3) 3 . . . ?
C101 C111 C121 K4 80.8(3) . . . 3 ?
C181 C111 C121 K4 -100.3(4) . . . 3 ?
C111 C121 C131 C141 179.4(4) . . . . ?
C171 C121 C131 C141 -2.7(6) . . . . ?
K4 C121 C131 C141 -100.4(4) 3 . . . ?
C121 C131 C141 C151 -1.8(7) . . . . ?
C131 C141 C151 C161 4.3(7) . . . . ?
C141 C151 C161 C171 -2.0(7) . . . . ?
C101 N21 C171 C161 176.4(4) . . . . ?
K2 N21 C171 C161 62.5(5) . . . . ?
K1 N21 C171 C161 -48.3(5) . . . . ?
K4 N21 C171 C161 -121.2(4) 3 . . . ?
C101 N21 C171 C121 -2.2(4) . . . . ?
K2 N21 C171 C121 -116.1(3) . . . . ?
K1 N21 C171 C121 133.1(3) . . . . ?
K4 N21 C171 C121 60.2(3) 3 . . . ?
C101 N21 C171 K2 113.9(3) . . . . ?
K1 N21 C171 K2 -110.8(2) . . . . ?
K4 N21 C171 K2 176.28(13) 3 . . . ?
C101 N21 C171 K4 -62.4(3) . . . 3 ?
K2 N21 C171 K4 -176.28(13) . . . 3 ?
K1 N21 C171 K4 72.94(15) . . . 3 ?
C101 N21 C171 K1 -135.3(4) . . . . ?
K2 N21 C171 K1 110.8(2) . . . . ?
K4 N21 C171 K1 -72.94(15) 3 . . . ?
C151 C161 C171 N21 179.0(4) . . . . ?
C151 C161 C171 C121 -2.6(6) . . . . ?
C151 C161 C171 K2 -132.8(4) . . . . ?
C151 C161 C171 K4 78.1(5) . . . 3 ?
C151 C161 C171 K1 144.5(4) . . . . ?
C131 C121 C171 N21 -176.3(4) . . . . ?
C111 C121 C171 N21 2.1(5) . . . . ?
K4 C121 C171 N21 -67.2(3) 3 . . . ?
C131 C121 C171 C161 5.0(6) . . . . ?
C111 C121 C171 C161 -176.6(4) . . . . ?
K4 C121 C171 C161 114.1(4) 3 . . . ?
C131 C121 C171 K2 119.7(4) . . . . ?
C111 C121 C171 K2 -61.9(4) . . . . ?
K4 C121 C171 K2 -131.1(2) 3 . . . ?
C131 C121 C171 K4 -109.2(4) . . . 3 ?
C111 C121 C171 K4 69.3(3) . . . 3 ?
C131 C121 C171 K1 -123.5(4) . . . . ?
C111 C121 C171 K1 55.0(5) . . . . ?
K4 C121 C171 K1 -14.3(4) 3 . . . ?
C261 N31 C191 C201 0.5(5) . . . . ?
K2 N31 C191 C201 96.1(3) . . . . ?
C261 N31 C191 P1 178.3(3) . . . . ?
K2 N31 C191 P1 -86.1(3) . . . . ?
C261 N31 C191 K2 -95.7(3) . . . . ?
C11 P1 C191 N31 -178.8(3) . . . . ?
C101 P1 C191 N31 61.3(3) . . . . ?
C1 P1 C191 N31 -58.1(3) . . . . ?
C11 P1 C191 C201 -1.4(4) . . . . ?
C101 P1 C191 C201 -121.3(4) . . . . ?
C1 P1 C191 C201 119.3(4) . . . . ?
C11 P1 C191 K2 126.74(16) . . . . ?
C101 P1 C191 K2 6.8(2) . . . . ?
C1 P1 C191 K2 -112.57(19) . . . . ?
N31 C191 C201 C211 0.3(5) . . . . ?
P1 C191 C201 C211 -177.1(3) . . . . ?
K2 C191 C201 C211 57.3(4) . . . . ?
N31 C191 C201 C271 178.8(4) . . . . ?
P1 C191 C201 C271 1.4(7) . . . . ?
K2 C191 C201 C271 -124.2(5) . . . . ?
C191 C201 C211 C261 -0.9(5) . . . . ?
C271 C201 C211 C261 -179.6(4) . . . . ?
C191 C201 C211 C221 177.8(5) . . . . ?
C271 C201 C211 C221 -0.9(8) . . . . ?
C261 C211 C221 C231 -0.8(7) . . . . ?
C201 C211 C221 C231 -179.5(5) . . . . ?
C211 C221 C231 C241 0.1(8) . . . . ?
C211 C221 C231 K3 -73.8(5) . . . . ?
C221 C231 C241 C251 0.8(9) . . . . ?
K3 C231 C241 C251 86.1(5) . . . . ?
C221 C231 C241 K3 -85.2(5) . . . . ?
C231 C241 C251 C261 -1.0(8) . . . . ?
K3 C241 C251 C261 79.7(4) . . . . ?
C231 C241 C251 K3 -80.6(6) . . . . ?
C191 N31 C261 C211 -1.1(5) . . . . ?
K2 N31 C261 C211 -105.7(3) . . . . ?
C191 N31 C261 C251 -179.3(4) . . . . ?
K2 N31 C261 C251 76.2(5) . . . . ?
C191 N31 C261 K2 104.6(3) . . . . ?
C201 C211 C261 N31 1.4(5) . . . . ?
C221 C211 C261 N31 -177.6(4) . . . . ?
C201 C211 C261 C251 179.6(4) . . . . ?
C221 C211 C261 C251 0.6(6) . . . . ?
C201 C211 C261 K2 -66.1(4) . . . . ?
C221 C211 C261 K2 114.9(4) . . . . ?
C241 C251 C261 N31 178.2(4) . . . . ?
K3 C251 C261 N31 -118.5(4) . . . . ?
C241 C251 C261 C211 0.2(7) . . . . ?
K3 C251 C261 C211 63.5(4) . . . . ?
C241 C251 C261 K2 -122.3(4) . . . . ?
K3 C251 C261 K2 -58.94(18) . . . . ?
C82 N12 C12 C22 0.7(5) . . . . ?
K3 N12 C12 C22 127.8(3) . . . . ?
K2 N12 C12 C22 -134.0(3) . . . . ?
C82 N12 C12 P2 -168.7(3) . . . . ?
K3 N12 C12 P2 -41.6(4) . . . . ?
K2 N12 C12 P2 56.6(3) . . . . ?
C102 P2 C12 N12 -23.6(4) . . . . ?
C192 P2 C12 N12 95.7(3) . . . . ?
C2 P2 C12 N12 -145.1(3) . . . . ?
C102 P2 C12 C22 168.5(4) . . . . ?
C192 P2 C12 C22 -72.3(4) . . . . ?
C2 P2 C12 C22 46.9(4) . . . . ?
N12 C12 C22 C32 -1.5(5) . . . . ?
P2 C12 C22 C32 166.9(3) . . . . ?
N12 C12 C22 C92 -178.0(4) . . . . ?
P2 C12 C22 C92 -9.6(7) . . . . ?
C12 C22 C32 C42 -175.7(5) . . . . ?
C92 C22 C32 C42 1.0(8) . . . . ?
C12 C22 C32 C82 1.6(4) . . . . ?
C92 C22 C32 C82 178.4(4) . . . . ?
C12 C22 C32 K1 76.8(3) . . . . ?
C92 C22 C32 K1 -106.4(4) . . . . ?
C22 C32 C42 C52 178.7(5) . . . . ?
C82 C32 C42 C52 1.7(6) . . . . ?
K1 C32 C42 C52 -62.8(4) . . . . ?
C22 C32 C42 K1 -118.5(5) . . . . ?
C82 C32 C42 K1 64.4(3) . . . . ?
C32 C42 C52 C62 0.6(7) . . . . ?
K1 C42 C52 C62 -58.7(4) . . . . ?
C32 C42 C52 K1 59.3(4) . . . . ?
C42 C52 C62 C72 -2.0(7) . . . . ?
K1 C52 C62 C72 -65.7(4) . . . . ?
C42 C52 C62 K1 63.7(4) . . . . ?
C52 C62 C72 C82 1.0(7) . . . . ?
K1 C62 C72 C82 -72.4(4) . . . . ?
C52 C62 C72 K1 73.4(4) . . . . ?
C12 N12 C82 C72 179.4(4) . . . . ?
K3 N12 C82 C72 40.2(5) . . . . ?
K2 N12 C82 C72 -54.3(6) . . . . ?
C12 N12 C82 C32 0.4(4) . . . . ?
K3 N12 C82 C32 -138.8(3) . . . . ?
K2 N12 C82 C32 126.7(3) . . . . ?
C12 N12 C82 K1 -91.8(3) . . . . ?
K3 N12 C82 K1 128.96(16) . . . . ?
K2 N12 C82 K1 34.4(3) . . . . ?
C12 N12 C82 K3 139.2(3) . . . . ?
K2 N12 C82 K3 -94.5(3) . . . . ?
C62 C72 C82 N12 -177.7(4) . . . . ?
K1 C72 C82 N12 106.4(4) . . . . ?
C62 C72 C82 C32 1.3(6) . . . . ?
K1 C72 C82 C32 -74.6(4) . . . . ?
C62 C72 C82 K1 75.9(4) . . . . ?
C62 C72 C82 K3 -147.9(4) . . . . ?
K1 C72 C82 K3 136.24(11) . . . . ?
C42 C32 C82 N12 176.5(4) . . . . ?
C22 C32 C82 N12 -1.3(5) . . . . ?
K1 C32 C82 N12 -110.8(3) . . . . ?
C42 C32 C82 C72 -2.6(6) . . . . ?
C22 C32 C82 C72 179.6(4) . . . . ?
K1 C32 C82 C72 70.1(4) . . . . ?
C42 C32 C82 K1 -72.7(4) . . . . ?
C22 C32 C82 K1 109.5(3) . . . . ?
C42 C32 C82 K3 123.5(4) . . . . ?
C22 C32 C82 K3 -54.3(5) . . . . ?
K1 C32 C82 K3 -163.8(4) . . . . ?
C172 N22 C102 C112 -0.9(5) . . . . ?
K3 N22 C102 C112 132.9(3) . . . . ?
K4 N22 C102 C112 -94.5(3) . . . . ?
K2 N22 C102 C112 73.6(3) . . . . ?
C172 N22 C102 P2 179.9(3) . . . . ?
K3 N22 C102 P2 -46.3(4) . . . . ?
K4 N22 C102 P2 86.3(3) . . . . ?
K2 N22 C102 P2 -105.6(2) . . . . ?
C172 N22 C102 K2 -74.5(3) . . . . ?
K3 N22 C102 K2 59.4(3) . . . . ?
K4 N22 C102 K2 -168.09(12) . . . . ?
C172 N22 C102 K4 93.6(3) . . . . ?
K3 N22 C102 K4 -132.5(3) . . . . ?
K2 N22 C102 K4 168.09(12) . . . . ?
C12 P2 C102 N22 69.6(3) . . . . ?
C192 P2 C102 N22 -50.9(3) . . . . ?
C2 P2 C102 N22 -167.7(3) . . . . ?
C12 P2 C102 C112 -109.4(4) . . . . ?
C192 P2 C102 C112 130.0(4) . . . . ?
C2 P2 C102 C112 13.2(4) . . . . ?
C12 P2 C102 K2 -19.7(2) . . . . ?
C192 P2 C102 K2 -140.24(17) . . . . ?
C2 P2 C102 K2 102.96(19) . . . . ?
C12 P2 C102 K4 126.32(16) . . . . ?
C192 P2 C102 K4 5.8(2) . . . . ?
C2 P2 C102 K4 -111.01(18) . . . . ?
N22 C102 C112 C122 0.4(5) . . . . ?
P2 C102 C112 C122 179.5(3) . . . . ?
K2 C102 C112 C122 76.1(3) . . . . ?
K4 C102 C112 C122 -58.3(3) . . . . ?
N22 C102 C112 C182 -179.8(4) . . . . ?
P2 C102 C112 C182 -0.7(7) . . . . ?
K2 C102 C112 C182 -104.1(5) . . . . ?
K4 C102 C112 C182 121.5(4) . . . . ?
N22 C102 C112 K2 -75.7(3) . . . . ?
P2 C102 C112 K2 103.4(3) . . . . ?
K4 C102 C112 K2 -134.36(17) . . . . ?
C102 C112 C122 C172 0.3(4) . . . . ?
C182 C112 C122 C172 -179.5(4) . . . . ?
K2 C112 C122 C172 72.1(3) . . . . ?
C102 C112 C122 C132 -177.9(5) . . . . ?
C182 C112 C122 C132 2.3(8) . . . . ?
K2 C112 C122 C132 -106.1(5) . . . . ?
C102 C112 C122 K2 -71.7(3) . . . . ?
C182 C112 C122 K2 108.4(4) . . . . ?
C172 C122 C132 C142 1.9(7) . . . . ?
C112 C122 C132 C142 179.8(5) . . . . ?
K2 C122 C132 C142 91.8(5) . . . . ?
C122 C132 C142 C152 0.0(8) . . . . ?
C132 C142 C152 C162 -0.4(8) . . . . ?
C142 C152 C162 C172 -1.0(7) . . . . ?
C102 N22 C172 C122 1.1(5) . . . . ?
K3 N22 C172 C122 -142.3(3) . . . . ?
K4 N22 C172 C122 102.4(3) . . . . ?
K2 N22 C172 C122 -67.5(3) . . . . ?
C102 N22 C172 C162 -177.9(4) . . . . ?
K3 N22 C172 C162 38.7(5) . . . . ?
K4 N22 C172 C162 -76.6(4) . . . . ?
K2 N22 C172 C162 113.4(4) . . . . ?
C102 N22 C172 K4 -101.3(3) . . . . ?
K3 N22 C172 K4 115.3(2) . . . . ?
K2 N22 C172 K4 -169.93(12) . . . . ?
C102 N22 C172 K2 68.7(2) . . . . ?
K3 N22 C172 K2 -74.73(16) . . . . ?
K4 N22 C172 K2 169.93(12) . . . . ?
C102 N22 C172 K3 143.4(4) . . . . ?
K4 N22 C172 K3 -115.3(2) . . . . ?
K2 N22 C172 K3 74.73(16) . . . . ?
C132 C122 C172 N22 177.5(4) . . . . ?
C112 C122 C172 N22 -0.9(5) . . . . ?
K2 C122 C172 N22 67.1(3) . . . . ?
C132 C122 C172 C162 -3.4(6) . . . . ?
C112 C122 C172 C162 178.2(4) . . . . ?
K2 C122 C172 C162 -113.8(4) . . . . ?
C132 C122 C172 K4 -114.1(4) . . . . ?
C112 C122 C172 K4 67.4(3) . . . . ?
K2 C122 C172 K4 135.46(17) . . . . ?
C132 C122 C172 K2 110.4(4) . . . . ?
C112 C122 C172 K2 -68.0(3) . . . . ?
C132 C122 C172 K3 129.8(4) . . . . ?
C112 C122 C172 K3 -48.7(6) . . . . ?
K2 C122 C172 K3 19.4(4) . . . . ?
C152 C162 C172 N22 -178.1(4) . . . . ?
C152 C162 C172 C122 2.9(6) . . . . ?
C152 C162 C172 K4 121.0(4) . . . . ?
C152 C162 C172 K2 -86.5(5) . . . . ?
C152 C162 C172 K3 -150.7(4) . . . . ?
C262 N32 C192 C202 -0.4(5) . . . . ?
K4 N32 C192 C202 -97.1(3) . . . . ?
C262 N32 C192 P2 178.6(3) . . . . ?
K4 N32 C192 P2 81.8(3) . . . . ?
C262 N32 C192 K4 96.7(3) . . . . ?
C12 P2 C192 N32 -176.5(3) . . . . ?
C102 P2 C192 N32 -55.6(3) . . . . ?
C2 P2 C192 N32 62.2(3) . . . . ?
C12 P2 C192 C202 2.3(5) . . . . ?
C102 P2 C192 C202 123.1(4) . . . . ?
C2 P2 C192 C202 -119.1(4) . . . . ?
C12 P2 C192 K4 -126.46(16) . . . . ?
C102 P2 C192 K4 -5.63(19) . . . . ?
C2 P2 C192 K4 112.20(17) . . . . ?
N32 C192 C202 C212 -0.1(5) . . . . ?
P2 C192 C202 C212 -178.8(3) . . . . ?
K4 C192 C202 C212 -54.3(4) . . . . ?
N32 C192 C202 C272 178.7(5) . . . . ?
P2 C192 C202 C272 0.0(8) . . . . ?
K4 C192 C202 C272 124.5(5) . . . . ?
C192 C202 C212 C222 178.2(5) . . . . ?
C272 C202 C212 C222 -0.7(8) . . . . ?
C192 C202 C212 C262 0.5(5) . . . . ?
C272 C202 C212 C262 -178.4(4) . . . . ?
C262 C212 C222 C232 0.4(7) . . . . ?
C202 C212 C222 C232 -177.0(5) . . . . ?
C212 C222 C232 C242 0.2(8) . . . . ?
C212 C222 C232 K1 77.4(5) . . . 3_445 ?
C222 C232 C242 C252 -0.5(8) . . . . ?
K1 C232 C242 C252 -91.5(5) 3_445 . . . ?
C222 C232 C242 K1 91.0(5) . . . 3_445 ?
C232 C242 C252 C262 0.2(7) . . . . ?
K1 C242 C252 C262 -82.0(4) 3_445 . . . ?
C232 C242 C252 K4 78.1(6) . . . . ?
K1 C242 C252 K4 -4.1(4) 3_445 . . . ?
C192 N32 C262 C252 -177.1(4) . . . . ?
K4 N32 C262 C252 -68.5(4) . . . . ?
C192 N32 C262 C212 0.7(4) . . . . ?
K4 N32 C262 C212 109.3(3) . . . . ?
C192 N32 C262 K4 -108.7(3) . . . . ?
C242 C252 C262 N32 178.2(4) . . . . ?
K4 C252 C262 N32 55.1(4) . . . . ?
C242 C252 C262 C212 0.5(6) . . . . ?
K4 C252 C262 C212 -122.6(4) . . . . ?
C242 C252 C262 K4 123.1(4) . . . . ?
C222 C212 C262 N32 -178.8(4) . . . . ?
C202 C212 C262 N32 -0.8(5) . . . . ?
C222 C212 C262 C252 -0.8(6) . . . . ?
C202 C212 C262 C252 177.3(4) . . . . ?
C222 C212 C262 K4 -110.7(4) . . . . ?
C202 C212 C262 K4 67.4(4) . . . . ?
C83 N13 C13 C23 -1.6(4) . . . . ?
K5 N13 C13 C23 -129.2(3) . . . . ?
K8 N13 C13 C23 132.8(3) 3_445 . . . ?
C83 N13 C13 P3 168.4(3) . . . . ?
K5 N13 C13 P3 40.8(4) . . . . ?
K8 N13 C13 P3 -57.2(3) 3_445 . . . ?
C193 P3 C13 N13 -95.8(3) . . . . ?
C103 P3 C13 N13 24.3(4) . . . . ?
C3 P3 C13 N13 145.6(3) . . . . ?
C193 P3 C13 C23 72.6(4) . . . . ?
C103 P3 C13 C23 -167.3(4) . . . . ?
C3 P3 C13 C23 -46.0(4) . . . . ?
N13 C13 C23 C33 1.9(5) . . . . ?
P3 C13 C23 C33 -167.0(3) . . . . ?
N13 C13 C23 C93 177.7(4) . . . . ?
P3 C13 C23 C93 8.9(7) . . . . ?
C13 C23 C33 C43 175.4(5) . . . . ?
C93 C23 C33 C43 -0.6(7) . . . . ?
C13 C23 C33 C83 -1.3(4) . . . . ?
C93 C23 C33 C83 -177.4(4) . . . . ?
C13 C23 C33 K7 -78.5(3) . . . 3_445 ?
C93 C23 C33 K7 105.4(4) . . . 3_445 ?
C23 C33 C43 C53 -179.2(5) . . . . ?
C83 C33 C43 C53 -2.8(6) . . . . ?
K7 C33 C43 C53 63.4(4) 3_445 . . . ?
C23 C33 C43 K7 117.3(5) . . . 3_445 ?
C83 C33 C43 K7 -66.2(3) . . . 3_445 ?
C33 C43 C53 C63 0.2(7) . . . . ?
K7 C43 C53 C63 60.1(4) 3_445 . . . ?
C33 C43 C53 K7 -59.9(4) . . . 3_445 ?
C43 C53 C63 C73 1.3(8) . . . . ?
K7 C53 C63 C73 65.4(4) 3_445 . . . ?
C43 C53 C63 K7 -64.1(5) . . . 3_445 ?
C53 C63 C73 C83 -0.2(7) . . . . ?
K7 C63 C73 C83 71.6(4) 3_445 . . . ?
C53 C63 C73 K7 -71.7(5) . . . 3_445 ?
C13 N13 C83 C73 179.7(4) . . . . ?
K5 N13 C83 C73 -40.4(5) . . . . ?
K8 N13 C83 C73 53.9(6) 3_445 . . . ?
C13 N13 C83 C33 0.6(4) . . . . ?
K5 N13 C83 C33 140.6(3) . . . . ?
K8 N13 C83 C33 -125.2(3) 3_445 . . . ?
C13 N13 C83 K7 90.3(3) . . . 3_445 ?
K5 N13 C83 K7 -129.82(17) . . . 3_445 ?
K8 N13 C83 K7 -35.6(4) 3_445 . . 3_445 ?
C13 N13 C83 K5 -139.9(3) . . . . ?
K8 N13 C83 K5 94.3(3) 3_445 . . . ?
C63 C73 C83 N13 178.6(4) . . . . ?
K7 C73 C83 N13 -106.9(4) 3_445 . . . ?
C63 C73 C83 C33 -2.4(7) . . . . ?
K7 C73 C83 C33 72.1(4) 3_445 . . . ?
C63 C73 C83 K7 -74.5(4) . . . 3_445 ?
C63 C73 C83 K5 148.8(4) . . . . ?
K7 C73 C83 K5 -136.74(11) 3_445 . . . ?
C43 C33 C83 N13 -176.9(4) . . . . ?
C23 C33 C83 N13 0.5(5) . . . . ?
K7 C33 C83 N13 110.0(3) 3_445 . . . ?
C43 C33 C83 C73 3.9(6) . . . . ?
C23 C33 C83 C73 -178.7(4) . . . . ?
K7 C33 C83 C73 -69.1(4) 3_445 . . . ?
C43 C33 C83 K7 73.0(4) . . . 3_445 ?
C23 C33 C83 K7 -109.6(3) . . . 3_445 ?
C43 C33 C83 K5 -124.6(4) . . . . ?
C23 C33 C83 K5 52.8(5) . . . . ?
K7 C33 C83 K5 162.3(4) 3_445 . . . ?
C173 N23 C103 C113 -0.4(5) . . . . ?
K5 N23 C103 C113 -132.1(3) . . . . ?
K6 N23 C103 C113 94.3(3) . . . . ?
K8 N23 C103 C113 -74.0(3) 3_445 . . . ?
C173 N23 C103 P3 -180.0(3) . . . . ?
K5 N23 C103 P3 48.3(4) . . . . ?
K6 N23 C103 P3 -85.2(2) . . . . ?
K8 N23 C103 P3 106.5(2) 3_445 . . . ?
C173 N23 C103 K8 73.6(3) . . . 3_445 ?
K5 N23 C103 K8 -58.2(3) . . . 3_445 ?
K6 N23 C103 K8 168.29(12) . . . 3_445 ?
C173 N23 C103 K6 -94.7(3) . . . . ?
K5 N23 C103 K6 133.5(3) . . . . ?
K8 N23 C103 K6 -168.29(12) 3_445 . . . ?
C13 P3 C103 N23 -70.7(3) . . . . ?
C193 P3 C103 N23 50.3(3) . . . . ?
C3 P3 C103 N23 167.1(3) . . . . ?
C13 P3 C103 C113 109.8(4) . . . . ?
C193 P3 C103 C113 -129.2(4) . . . . ?
C3 P3 C103 C113 -12.4(4) . . . . ?
C13 P3 C103 K8 19.3(2) . . . 3_445 ?
C193 P3 C103 K8 140.29(17) . . . 3_445 ?
C3 P3 C103 K8 -102.9(2) . . . 3_445 ?
C13 P3 C103 K6 -126.56(16) . . . . ?
C193 P3 C103 K6 -5.55(19) . . . . ?
C3 P3 C103 K6 111.25(18) . . . . ?
N23 C103 C113 C123 1.1(5) . . . . ?
P3 C103 C113 C123 -179.4(3) . . . . ?
K8 C103 C113 C123 -75.2(3) 3_445 . . . ?
K6 C103 C113 C123 59.3(3) . . . . ?
N23 C103 C113 C183 179.6(4) . . . . ?
P3 C103 C113 C183 -0.9(7) . . . . ?
K8 C103 C113 C183 103.4(5) 3_445 . . . ?
K6 C103 C113 C183 -122.1(4) . . . . ?
N23 C103 C113 K8 76.2(3) . . . 3_445 ?
P3 C103 C113 K8 -104.3(3) . . . 3_445 ?
K6 C103 C113 K8 134.51(16) . . . 3_445 ?
C103 C113 C123 C133 177.5(5) . . . . ?
C183 C113 C123 C133 -1.2(8) . . . . ?
K8 C113 C123 C133 106.1(5) 3_445 . . . ?
C103 C113 C123 C173 -1.3(4) . . . . ?
C183 C113 C123 C173 -179.9(4) . . . . ?
K8 C113 C123 C173 -72.6(3) 3_445 . . . ?
C103 C113 C123 K8 71.4(3) . . . 3_445 ?
C183 C113 C123 K8 -107.3(4) . . . 3_445 ?
C173 C123 C133 C143 -2.4(7) . . . . ?
C113 C123 C133 C143 179.0(5) . . . . ?
K8 C123 C133 C143 -91.9(5) 3_445 . . . ?
C123 C133 C143 C153 0.1(8) . . . . ?
C133 C143 C153 C163 1.0(9) . . . . ?
C143 C153 C163 C173 0.2(8) . . . . ?
C103 N23 C173 C163 178.0(4) . . . . ?
K5 N23 C173 C163 -39.4(5) . . . . ?
K6 N23 C173 C163 75.6(4) . . . . ?
K8 N23 C173 C163 -113.8(4) 3_445 . . . ?
C103 N23 C173 C123 -0.5(4) . . . . ?
K5 N23 C173 C123 142.2(3) . . . . ?
K6 N23 C173 C123 -102.8(3) . . . . ?
K8 N23 C173 C123 67.7(3) 3_445 . . . ?
C103 N23 C173 K6 102.4(3) . . . . ?
K5 N23 C173 K6 -115.0(2) . . . . ?
K8 N23 C173 K6 170.56(12) 3_445 . . . ?
C103 N23 C173 K8 -68.2(2) . . . 3_445 ?
K5 N23 C173 K8 74.44(16) . . . 3_445 ?
K6 N23 C173 K8 -170.56(12) . . . 3_445 ?
C103 N23 C173 K5 -142.6(4) . . . . ?
K6 N23 C173 K5 115.0(2) . . . . ?
K8 N23 C173 K5 -74.44(16) 3_445 . . . ?
C153 C163 C173 N23 179.2(4) . . . . ?
C153 C163 C173 C123 -2.5(7) . . . . ?
C153 C163 C173 K6 -121.0(4) . . . . ?
C153 C163 C173 K8 85.9(5) . . . 3_445 ?
C153 C163 C173 K5 150.7(4) . . . . ?
C133 C123 C173 N23 -177.8(4) . . . . ?
C113 C123 C173 N23 1.2(5) . . . . ?
K8 C123 C173 N23 -68.1(3) 3_445 . . . ?
C133 C123 C173 C163 3.6(6) . . . . ?
C113 C123 C173 C163 -177.4(4) . . . . ?
K8 C123 C173 C163 113.4(4) 3_445 . . . ?
C133 C123 C173 K6 114.6(4) . . . . ?
C113 C123 C173 K6 -66.5(4) . . . . ?
K8 C123 C173 K6 -135.69(17) 3_445 . . . ?
C133 C123 C173 K8 -109.7(4) . . . 3_445 ?
C113 C123 C173 K8 69.2(3) . . . 3_445 ?
C133 C123 C173 K5 -128.7(4) . . . . ?
C113 C123 C173 K5 50.3(6) . . . . ?
K8 C123 C173 K5 -18.9(4) 3_445 . . . ?
C263 N33 C193 C203 0.9(5) . . . . ?
K6 N33 C193 C203 97.8(4) . . . . ?
C263 N33 C193 P3 -178.8(3) . . . . ?
K6 N33 C193 P3 -81.9(3) . . . . ?
C263 N33 C193 K6 -96.9(3) . . . . ?
C13 P3 C193 N33 176.6(3) . . . . ?
C103 P3 C193 N33 55.5(3) . . . . ?
C3 P3 C193 N33 -62.6(3) . . . . ?
C13 P3 C193 C203 -3.0(5) . . . . ?
C103 P3 C193 C203 -124.1(4) . . . . ?
C3 P3 C193 C203 117.8(4) . . . . ?
C13 P3 C193 K6 126.52(16) . . . . ?
C103 P3 C193 K6 5.45(19) . . . . ?
C3 P3 C193 K6 -112.69(18) . . . . ?
N33 C193 C203 C213 -0.7(5) . . . . ?
P3 C193 C203 C213 178.9(3) . . . . ?
K6 C193 C203 C213 53.7(4) . . . . ?
N33 C193 C203 C273 -179.0(5) . . . . ?
P3 C193 C203 C273 0.6(8) . . . . ?
K6 C193 C203 C273 -124.6(5) . . . . ?
C193 C203 C213 C263 0.2(5) . . . . ?
C273 C203 C213 C263 178.6(4) . . . . ?
C193 C203 C213 C223 -178.0(5) . . . . ?
C273 C203 C213 C223 0.5(8) . . . . ?
C203 C213 C223 C233 176.9(5) . . . . ?
C263 C213 C223 C233 -1.0(7) . . . . ?
C213 C223 C233 C243 0.1(7) . . . . ?
C213 C223 C233 K7 -76.8(4) . . . . ?
C223 C233 C243 C253 0.8(7) . . . . ?
K7 C233 C243 C253 91.8(4) . . . . ?
C223 C233 C243 K7 -91.0(4) . . . . ?
C233 C243 C253 C263 -0.8(7) . . . . ?
K7 C243 C253 C263 81.8(4) . . . . ?
C233 C243 C253 K6 -78.5(6) . . . . ?
K7 C243 C253 K6 4.1(4) . . . . ?
C193 N33 C263 C253 176.9(4) . . . . ?
K6 N33 C263 C253 68.4(4) . . . . ?
C193 N33 C263 C213 -0.8(4) . . . . ?
K6 N33 C263 C213 -109.2(3) . . . . ?
C193 N33 C263 K6 108.5(3) . . . . ?
C243 C253 C263 N33 -177.6(4) . . . . ?
K6 C253 C263 N33 -54.7(4) . . . . ?
C243 C253 C263 C213 -0.1(6) . . . . ?
K6 C253 C263 C213 122.8(4) . . . . ?
C243 C253 C263 K6 -122.9(4) . . . . ?
C203 C213 C263 N33 0.4(5) . . . . ?
C223 C213 C263 N33 178.8(4) . . . . ?
C203 C213 C263 C253 -177.4(4) . . . . ?
C223 C213 C263 C253 1.0(6) . . . . ?
C203 C213 C263 K6 -67.2(4) . . . . ?
C223 C213 C263 K6 111.2(4) . . . . ?
C84 N14 C14 C24 0.4(5) . . . . ?
K7 N14 C14 C24 126.7(3) . . . . ?
K6 N14 C14 C24 -127.4(3) . . . . ?
C84 N14 C14 P4 -168.4(3) . . . . ?
K7 N14 C14 P4 -42.0(4) . . . . ?
K6 N14 C14 P4 63.9(3) . . . . ?
C104 P4 C14 N14 -26.2(4) . . . . ?
C194 P4 C14 N14 93.7(3) . . . . ?
C4 P4 C14 N14 -147.5(3) . . . . ?
C104 P4 C14 C24 166.7(4) . . . . ?
C194 P4 C14 C24 -73.3(4) . . . . ?
C4 P4 C14 C24 45.5(4) . . . . ?
N14 C14 C24 C34 -1.1(5) . . . . ?
P4 C14 C24 C34 166.3(3) . . . . ?
N14 C14 C24 C94 -177.0(4) . . . . ?
P4 C14 C24 C94 -9.6(7) . . . . ?
C14 C24 C34 C44 -176.0(5) . . . . ?
C94 C24 C34 C44 0.1(8) . . . . ?
C14 C24 C34 C84 1.4(5) . . . . ?
C94 C24 C34 C84 177.5(4) . . . . ?
C14 C24 C34 K5 85.7(4) . . . . ?
C94 C24 C34 K5 -98.2(5) . . . . ?
C24 C34 C44 C54 178.4(5) . . . . ?
C84 C34 C44 C54 1.2(6) . . . . ?
K5 C34 C44 C54 -65.9(4) . . . . ?
C24 C34 C44 K5 -115.8(5) . . . . ?
C84 C34 C44 K5 67.1(4) . . . . ?
C34 C44 C54 C64 0.2(7) . . . . ?
K5 C44 C54 C64 -66.9(4) . . . . ?
C34 C44 C54 K5 67.0(4) . . . . ?
C44 C54 C64 C74 -0.6(8) . . . . ?
K5 C54 C64 C74 -69.1(5) . . . . ?
C44 C54 C64 K5 68.4(4) . . . . ?
C54 C64 C74 C84 -0.3(7) . . . . ?
K5 C64 C74 C84 -68.6(4) . . . . ?
C54 C64 C74 K5 68.3(5) . . . . ?
C14 N14 C84 C74 179.2(5) . . . . ?
K7 N14 C84 C74 42.0(5) . . . . ?
K6 N14 C84 C74 -58.6(6) . . . . ?
C14 N14 C84 C34 0.6(5) . . . . ?
K7 N14 C84 C34 -136.6(3) . . . . ?
K6 N14 C84 C34 122.8(3) . . . . ?
C14 N14 C84 K5 -86.1(3) . . . . ?
K7 N14 C84 K5 136.66(18) . . . . ?
K6 N14 C84 K5 36.1(4) . . . . ?
C14 N14 C84 K7 137.2(4) . . . . ?
K6 N14 C84 K7 -100.6(2) . . . . ?
C64 C74 C84 N14 -176.8(4) . . . . ?
K5 C74 C84 N14 116.5(5) . . . . ?
C64 C74 C84 C34 1.7(7) . . . . ?
K5 C74 C84 C34 -64.9(4) . . . . ?
C64 C74 C84 K5 66.7(4) . . . . ?
C64 C74 C84 K7 -146.3(4) . . . . ?
K5 C74 C84 K7 147.00(12) . . . . ?
C24 C34 C84 N14 -1.3(5) . . . . ?
C44 C34 C84 N14 176.6(4) . . . . ?
K5 C34 C84 N14 -116.9(3) . . . . ?
C24 C34 C84 C74 180.0(4) . . . . ?
C44 C34 C84 C74 -2.2(6) . . . . ?
K5 C34 C84 C74 64.4(4) . . . . ?
C24 C34 C84 K5 115.6(3) . . . . ?
C44 C34 C84 K5 -66.5(4) . . . . ?
C24 C34 C84 K7 -53.3(5) . . . . ?
C44 C34 C84 K7 124.6(4) . . . . ?
K5 C34 C84 K7 -168.9(4) . . . . ?
C174 N24 C104 C114 -0.9(4) . . . . ?
K8 N24 C104 C114 -105.8(3) . . . . ?
K7 N24 C104 C114 123.6(3) . . . . ?
K6 N24 C104 C114 68.7(3) . . . . ?
C174 N24 C104 P4 -176.8(3) . . . . ?
K8 N24 C104 P4 78.3(3) . . . . ?
K7 N24 C104 P4 -52.3(4) . . . . ?
K6 N24 C104 P4 -107.2(2) . . . . ?
C174 N24 C104 K6 -69.6(3) . . . . ?
K8 N24 C104 K6 -174.57(13) . . . . ?
K7 N24 C104 K6 54.8(3) . . . . ?
C174 N24 C104 K8 105.0(3) . . . . ?
K7 N24 C104 K8 -130.6(3) . . . . ?
K6 N24 C104 K8 174.57(13) . . . . ?
C14 P4 C104 N24 78.5(3) . . . . ?
C194 P4 C104 N24 -41.9(3) . . . . ?
C4 P4 C104 N24 -159.7(3) . . . . ?
C14 P4 C104 C114 -96.5(4) . . . . ?
C194 P4 C104 C114 143.1(4) . . . . ?
C4 P4 C104 C114 25.2(5) . . . . ?
C14 P4 C104 K6 -18.9(2) . . . . ?
C194 P4 C104 K6 -139.37(17) . . . . ?
C4 P4 C104 K6 102.8(2) . . . . ?
C14 P4 C104 K8 125.98(16) . . . . ?
C194 P4 C104 K8 5.6(2) . . . . ?
C4 P4 C104 K8 -112.28(19) . . . . ?
N24 C104 C114 C124 -0.1(5) . . . . ?
P4 C104 C114 C124 174.9(3) . . . . ?
K6 C104 C114 C124 81.0(3) . . . . ?
K8 C104 C114 C124 -53.9(4) . . . . ?
N24 C104 C114 C184 179.1(4) . . . . ?
P4 C104 C114 C184 -5.9(7) . . . . ?
K6 C104 C114 C184 -99.8(5) . . . . ?
K8 C104 C114 C184 125.4(4) . . . . ?
N24 C104 C114 K6 -81.1(3) . . . . ?
P4 C104 C114 K6 93.9(3) . . . . ?
K8 C104 C114 K6 -134.87(18) . . . . ?
C104 C114 C124 C134 -176.6(5) . . . . ?
C184 C114 C124 C134 4.1(8) . . . . ?
K6 C114 C124 C134 -95.4(5) . . . . ?
C104 C114 C124 C174 1.1(4) . . . . ?
C184 C114 C124 C174 -178.2(4) . . . . ?
K6 C114 C124 C174 82.2(3) . . . . ?
C104 C114 C124 K6 -81.2(3) . . . . ?
C184 C114 C124 K6 99.5(4) . . . . ?
C114 C124 C134 C144 -179.3(5) . . . . ?
C174 C124 C134 C144 3.2(6) . . . . ?
K6 C124 C134 C144 101.3(4) . . . . ?
C124 C134 C144 C154 0.7(7) . . . . ?
C134 C144 C154 C164 -2.9(7) . . . . ?
C144 C154 C164 C174 0.8(6) . . . . ?
C104 N24 C174 C164 -176.7(4) . . . . ?
K8 N24 C174 C164 -63.9(4) . . . . ?
K7 N24 C174 C164 49.1(5) . . . . ?
K6 N24 C174 C164 122.1(4) . . . . ?
C104 N24 C174 C124 1.6(4) . . . . ?
K8 N24 C174 C124 114.3(3) . . . . ?
K7 N24 C174 C124 -132.7(3) . . . . ?
K6 N24 C174 C124 -59.7(3) . . . . ?
C104 N24 C174 K8 -112.7(3) . . . . ?
K7 N24 C174 K8 113.0(2) . . . . ?
K6 N24 C174 K8 -174.01(12) . . . . ?
C104 N24 C174 K6 61.3(2) . . . . ?
K8 N24 C174 K6 174.01(12) . . . . ?
K7 N24 C174 K6 -72.95(14) . . . . ?
C104 N24 C174 K7 134.2(3) . . . . ?
K8 N24 C174 K7 -113.0(2) . . . . ?
K6 N24 C174 K7 72.95(14) . . . . ?
C154 C164 C174 N24 -178.7(4) . . . . ?
C154 C164 C174 C124 3.2(6) . . . . ?
C154 C164 C174 K8 132.8(4) . . . . ?
C154 C164 C174 K6 -76.8(5) . . . . ?
C154 C164 C174 K7 -143.5(4) . . . . ?
C134 C124 C174 N24 176.4(4) . . . . ?
C114 C124 C174 N24 -1.7(5) . . . . ?
K6 C124 C174 N24 67.4(3) . . . . ?
C134 C124 C174 C164 -5.2(6) . . . . ?
C114 C124 C174 C164 176.7(4) . . . . ?
K6 C124 C174 C164 -114.3(4) . . . . ?
C134 C124 C174 K8 -120.9(4) . . . . ?
C114 C124 C174 K8 61.0(4) . . . . ?
K6 C124 C174 K8 130.1(2) . . . . ?
C134 C124 C174 K6 109.0(4) . . . . ?
C114 C124 C174 K6 -69.1(3) . . . . ?
C134 C124 C174 K7 122.7(4) . . . . ?
C114 C124 C174 K7 -55.4(5) . . . . ?
K6 C124 C174 K7 13.7(4) . . . . ?
C264 N34 C194 C204 0.9(5) . . . . ?
K8 N34 C194 C204 -94.9(4) . . . . ?
C264 N34 C194 P4 -178.4(3) . . . . ?
K8 N34 C194 P4 85.8(3) . . . . ?
C264 N34 C194 K8 95.8(3) . . . . ?
C14 P4 C194 N34 178.7(3) . . . . ?
C104 P4 C194 N34 -61.1(3) . . . . ?
C4 P4 C194 N34 58.1(4) . . . . ?
C14 P4 C194 C204 -0.5(5) . . . . ?
C104 P4 C194 C204 119.7(4) . . . . ?
C4 P4 C194 C204 -121.1(4) . . . . ?
C14 P4 C194 K8 -126.06(16) . . . . ?
C104 P4 C194 K8 -5.8(2) . . . . ?
C4 P4 C194 K8 113.4(2) . . . . ?
N34 C194 C204 C214 -0.9(5) . . . . ?
P4 C194 C204 C214 178.3(3) . . . . ?
K8 C194 C204 C214 -58.8(4) . . . . ?
N34 C194 C204 C274 -179.2(4) . . . . ?
P4 C194 C204 C274 0.0(7) . . . . ?
K8 C194 C204 C274 122.9(5) . . . . ?
C194 C204 C214 C264 0.5(5) . . . . ?
C274 C204 C214 C264 179.0(4) . . . . ?
C194 C204 C214 C224 -178.1(5) . . . . ?
C274 C204 C214 C224 0.4(8) . . . . ?
C264 C214 C224 C234 -0.4(7) . . . . ?
C204 C214 C224 C234 178.0(5) . . . . ?
C214 C224 C234 C244 2.0(8) . . . . ?
C214 C224 C234 K5 77.1(4) . . . 3 ?
C224 C234 C244 C254 -2.1(9) . . . . ?
K5 C234 C244 C254 -84.8(5) 3 . . . ?
C224 C234 C244 K5 82.7(5) . . . 3 ?
C234 C244 C254 C264 0.5(8) . . . . ?
K5 C244 C254 C264 -77.3(4) 3 . . . ?
C194 N34 C264 C214 -0.5(5) . . . . ?
K8 N34 C264 C214 103.0(3) . . . . ?
C194 N34 C264 C254 179.4(4) . . . . ?
K8 N34 C264 C254 -77.1(5) . . . . ?
C194 N34 C264 K8 -103.5(3) . . . . ?
C224 C214 C264 N34 178.8(4) . . . . ?
C204 C214 C264 N34 0.0(5) . . . . ?
C224 C214 C264 C254 -1.1(7) . . . . ?
C204 C214 C264 C254 -179.9(4) . . . . ?
C224 C214 C264 K8 -114.3(4) . . . . ?
C204 C214 C264 K8 66.9(4) . . . . ?
C244 C254 C264 N34 -178.8(4) . . . . ?
C244 C254 C264 C214 1.1(7) . . . . ?
C244 C254 C264 K8 121.4(4) . . . . ?

_refine_diff_density_max         0.492
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_l0951a
_database_code_depnum_ccdc_archive 'CCDC 2010905'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H39 Fe N6 P'
_chemical_formula_sum            'C43 H39 Fe N6 P'
_chemical_formula_weight         726.62

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'
Fe Fe 0.3463 0.8444 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   24.456(3)
_cell_length_b                   18.0393(16)
_cell_length_c                   19.450(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.125(7)
_cell_angle_gamma                90
_cell_volume                     7891.4(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16972
_cell_measurement_theta_min      1.52
_cell_measurement_theta_max      25.50

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.0326946 0.0123332 -0.0167085 0.0298554 -0.0074970 0.0520904
0.0033563 -0.0534531 -0.0111610


_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             3040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.460
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55335
_diffrn_reflns_av_unetI/netI     0.1800
_diffrn_reflns_av_R_equivalents  0.1589
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.603
_diffrn_reflns_theta_max         25.542
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             14669
_reflns_number_gt                6802
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs, Squeeze'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0626P)²+46.5795P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         14669
_refine_ls_number_parameters     927
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1942
_refine_ls_R_factor_gt           0.0891
_refine_ls_wR_factor_ref         0.2417
_refine_ls_wR_factor_gt          0.1954
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.46044(5) 0.19303(6) 0.28534(6) 0.0239(3) Uani 1 1 d . . . . .
P1 P 0.34682(10) 0.15660(10) 0.13171(11) 0.0246(5) Uani 1 1 d . . . . .
C1 C 0.2854(4) 0.1362(4) 0.0479(4) 0.037(2) Uani 1 1 d . . . . .
H1A H 0.286594 0.168000 0.007647 0.055 Uiso 1 1 calc R U . . .
H1B H 0.248404 0.145232 0.054923 0.055 Uiso 1 1 calc R U . . .
H1C H 0.287103 0.084101 0.034630 0.055 Uiso 1 1 calc R U . . .
N11 N 0.3980(3) 0.1026(3) 0.2705(3) 0.0230(15) Uani 1 1 d . . . . .
C11 C 0.3472(3) 0.0979(4) 0.2039(4) 0.0230(18) Uani 1 1 d . . . . .
C21 C 0.3073(3) 0.0431(4) 0.2057(5) 0.0266(19) Uani 1 1 d . . . . .
C31 C 0.3354(3) 0.0112(4) 0.2790(4) 0.0261(18) Uani 1 1 d . . . . .
C41 C 0.3201(4) -0.0479(4) 0.3153(5) 0.039(2) Uani 1 1 d . . . . .
H41 H 0.283918 -0.074109 0.290927 0.046 Uiso 1 1 calc R U . . .
C51 C 0.3581(5) -0.0671(5) 0.3860(5) 0.046(2) Uani 1 1 d . . . . .
H51 H 0.348707 -0.107500 0.410756 0.055 Uiso 1 1 calc R U . . .
C61 C 0.4108(4) -0.0272(4) 0.4219(5) 0.039(2) Uani 1 1 d . . . . .
H61 H 0.435870 -0.040468 0.471637 0.047 Uiso 1 1 calc R U . . .
C71 C 0.4276(4) 0.0295(4) 0.3888(4) 0.031(2) Uani 1 1 d . . . . .
H71 H 0.464033 0.054960 0.414466 0.037 Uiso 1 1 calc R U . . .
C81 C 0.3900(4) 0.0499(4) 0.3156(4) 0.0238(18) Uani 1 1 d . . . . .
C91 C 0.2488(4) 0.0188(5) 0.1492(5) 0.044(2) Uani 1 1 d . . . . .
H91A H 0.220443 0.059909 0.137936 0.067 Uiso 1 1 calc R U . . .
H91B H 0.234048 -0.023132 0.168955 0.067 Uiso 1 1 calc R U . . .
H91C H 0.253523 0.003653 0.103435 0.067 Uiso 1 1 calc R U . . .
N12 N 0.3862(3) 0.2677(3) 0.2308(3) 0.0269(16) Uani 1 1 d . . . . .
C12 C 0.3459(3) 0.2489(4) 0.1615(4) 0.0233(17) Uani 1 1 d . . . . .
C22 C 0.3060(3) 0.3091(4) 0.1248(4) 0.0280(18) Uani 1 1 d . . . . .
C32 C 0.3250(4) 0.3668(4) 0.1783(4) 0.0272(19) Uani 1 1 d . . . . .
C42 C 0.3047(4) 0.4404(4) 0.1790(5) 0.036(2) Uani 1 1 d . . . . .
H42 H 0.271691 0.458961 0.137538 0.043 Uiso 1 1 calc R U . . .
C52 C 0.3330(4) 0.4839(4) 0.2393(5) 0.042(2) Uani 1 1 d . . . . .
H52 H 0.320095 0.533617 0.239286 0.050 Uiso 1 1 calc R U . . .
C62 C 0.3806(5) 0.4574(4) 0.3015(5) 0.043(2) Uani 1 1 d . . . . .
H62 H 0.399052 0.489282 0.343116 0.052 Uiso 1 1 calc R U . . .
C72 C 0.4020(4) 0.3851(4) 0.3044(4) 0.038(2) Uani 1 1 d . . . . .
H72 H 0.434204 0.367442 0.347336 0.046 Uiso 1 1 calc R U . . .
C82 C 0.3743(4) 0.3394(4) 0.2417(4) 0.0286(19) Uani 1 1 d . . . . .
C92 C 0.2568(4) 0.3156(4) 0.0484(5) 0.039(2) Uani 1 1 d . . . . .
H92A H 0.264345 0.281427 0.013929 0.058 Uiso 1 1 calc R U . . .
H92B H 0.255215 0.366530 0.030118 0.058 Uiso 1 1 calc R U . . .
H92C H 0.218759 0.303133 0.051299 0.058 Uiso 1 1 calc R U . . .
N13 N 0.4650(3) 0.1655(3) 0.1792(3) 0.0251(15) Uani 1 1 d . . . . .
C13 C 0.4141(4) 0.1434(4) 0.1211(4) 0.0278(19) Uani 1 1 d . . . . .
C23 C 0.4248(4) 0.1132(4) 0.0600(4) 0.0270(19) Uani 1 1 d . . . . .
C33 C 0.4875(4) 0.1206(4) 0.0822(4) 0.028(2) Uani 1 1 d . . . . .
C43 C 0.5271(4) 0.1067(4) 0.0470(5) 0.035(2) Uani 1 1 d . . . . .
H43 H 0.512445 0.085673 -0.001732 0.042 Uiso 1 1 calc R U . . .
C53 C 0.5854(4) 0.1227(5) 0.0815(5) 0.041(2) Uani 1 1 d . . . . .
H53 H 0.611574 0.114130 0.056948 0.049 Uiso 1 1 calc R U . . .
C63 C 0.6074(4) 0.1528(5) 0.1556(5) 0.045(2) Uani 1 1 d . . . . .
H63 H 0.648799 0.162178 0.180257 0.055 Uiso 1 1 calc R U . . .
C73 C 0.5714(4) 0.1685(4) 0.1922(5) 0.037(2) Uani 1 1 d . . . . .
H73 H 0.587111 0.189781 0.240823 0.045 Uiso 1 1 calc R U . . .
C83 C 0.5107(4) 0.1525(4) 0.1564(5) 0.031(2) Uani 1 1 d . . . . .
C93 C 0.3839(4) 0.0836(5) -0.0142(5) 0.042(2) Uani 1 1 d . . . . .
H93A H 0.357148 0.046922 -0.006985 0.063 Uiso 1 1 calc R U . . .
H93B H 0.407331 0.060191 -0.039221 0.063 Uiso 1 1 calc R U . . .
H93C H 0.360526 0.124403 -0.045199 0.063 Uiso 1 1 calc R U . . .
N14 N 0.5399(3) 0.1171(4) 0.3398(4) 0.0318(17) Uani 1 1 d . . . . .
C14 C 0.5321(4) 0.0460(4) 0.3215(5) 0.035(2) Uani 1 1 d . . . . .
H14 H 0.495800 0.030822 0.282837 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5757(5) -0.0077(5) 0.3574(6) 0.047(3) Uani 1 1 d . . . . .
H24 H 0.569089 -0.058063 0.341981 0.056 Uiso 1 1 calc R U . . .
C34 C 0.6265(5) 0.0122(5) 0.4133(6) 0.048(3) Uani 1 1 d . . . . .
H34 H 0.655215 -0.024131 0.439662 0.057 Uiso 1 1 calc R U . . .
C44 C 0.6363(4) 0.0846(6) 0.4317(5) 0.051(3) Uani 1 1 d . . . . .
H44 H 0.672696 0.100136 0.469838 0.062 Uiso 1 1 calc R U . . .
C54 C 0.5918(4) 0.1366(5) 0.3935(5) 0.047(2) Uani 1 1 d . . . . .
H54 H 0.598991 0.187456 0.406464 0.057 Uiso 1 1 calc R U . . .
N24 N 0.5223(3) 0.2936(3) 0.3067(3) 0.0320(17) Uani 1 1 d . . . . .
C64 C 0.5488(4) 0.3286(4) 0.3701(5) 0.042(2) Uani 1 1 d . . . . .
H64 H 0.546048 0.308274 0.413689 0.051 Uiso 1 1 calc R U . . .
C74 C 0.5814(5) 0.3948(5) 0.3773(5) 0.056(3) Uani 1 1 d . . . . .
H74 H 0.599994 0.418804 0.424291 0.067 Uiso 1 1 calc R U . . .
C84 C 0.5850(5) 0.4229(5) 0.3144(6) 0.055(3) Uani 1 1 d . . . . .
H84 H 0.606834 0.467086 0.317071 0.066 Uiso 1 1 calc R U . . .
C94 C 0.5578(4) 0.3882(4) 0.2483(5) 0.045(3) Uani 1 1 d . . . . .
H94 H 0.560034 0.407973 0.204211 0.055 Uiso 1 1 calc R U . . .
C104 C 0.5264(4) 0.3233(4) 0.2453(4) 0.031(2) Uani 1 1 d . . . . .
H104 H 0.507147 0.299099 0.198579 0.037 Uiso 1 1 calc R U . . .
N34 N 0.4566(3) 0.2104(3) 0.4032(3) 0.0277(16) Uani 1 1 d . . . . .
C114 C 0.4980(4) 0.2000(4) 0.4710(4) 0.0311(19) Uani 1 1 d . . . . .
H114 H 0.538266 0.196695 0.476499 0.037 Uiso 1 1 calc R U . . .
C124 C 0.4854(4) 0.1936(4) 0.5351(5) 0.040(2) Uani 1 1 d . . . . .
H124 H 0.516416 0.185238 0.582720 0.048 Uiso 1 1 calc R U . . .
C134 C 0.4284(5) 0.1995(4) 0.5279(5) 0.042(2) Uani 1 1 d . . . . .
H134 H 0.418930 0.196129 0.570706 0.051 Uiso 1 1 calc R U . . .
C144 C 0.3838(4) 0.2106(4) 0.4578(5) 0.039(2) Uani 1 1 d . . . . .
H144 H 0.343273 0.213964 0.451186 0.047 Uiso 1 1 calc R U . . .
C154 C 0.4007(4) 0.2167(4) 0.3966(5) 0.036(2) Uani 1 1 d . . . . .
H154 H 0.370685 0.225823 0.348498 0.044 Uiso 1 1 calc R U . . .
Fe2 Fe 0.05159(5) 0.30773(6) 0.33583(6) 0.0239(3) Uani 1 1 d . . . . .
P2 P 0.16181(11) 0.35116(11) 0.29049(12) 0.0313(5) Uani 1 1 d . . . . .
C2 C 0.2240(4) 0.3728(5) 0.2671(5) 0.049(3) Uani 1 1 d . . . . .
H2A H 0.225099 0.338371 0.228739 0.073 Uiso 1 1 calc R U . . .
H2B H 0.260915 0.368328 0.311868 0.073 Uiso 1 1 calc R U . . .
H2C H 0.220116 0.423697 0.248051 0.073 Uiso 1 1 calc R U . . .
N15 N 0.1105(3) 0.4020(3) 0.3797(4) 0.0296(16) Uani 1 1 d . . . . .
C15 C 0.1581(4) 0.4126(4) 0.3590(4) 0.0284(19) Uani 1 1 d . . . . .
C25 C 0.1907(4) 0.4785(4) 0.3909(5) 0.035(2) Uani 1 1 d . . . . .
C35 C 0.1605(4) 0.5087(4) 0.4333(4) 0.032(2) Uani 1 1 d . . . . .
C45 C 0.1689(5) 0.5741(5) 0.4766(5) 0.048(3) Uani 1 1 d . . . . .
H45 H 0.200726 0.606924 0.482334 0.057 Uiso 1 1 calc R U . . .
C55 C 0.1302(5) 0.5890(5) 0.5100(5) 0.052(3) Uani 1 1 d . . . . .
H55 H 0.134954 0.632904 0.538710 0.062 Uiso 1 1 calc R U . . .
C65 C 0.0838(4) 0.5403(5) 0.5022(5) 0.046(2) Uani 1 1 d . . . . .
H65 H 0.057754 0.552198 0.526206 0.055 Uiso 1 1 calc R U . . .
C75 C 0.0741(4) 0.4761(4) 0.4613(4) 0.036(2) Uani 1 1 d . . . . .
H75 H 0.042352 0.443753 0.457278 0.043 Uiso 1 1 calc R U . . .
C85 C 0.1124(4) 0.4596(4) 0.4260(4) 0.0280(19) Uani 1 1 d . . . . .
C95 C 0.2416(4) 0.5134(5) 0.3810(6) 0.053(3) Uani 1 1 d . . . . .
H95A H 0.270050 0.475117 0.381236 0.080 Uiso 1 1 calc R U . . .
H95B H 0.261011 0.548331 0.422045 0.080 Uiso 1 1 calc R U . . .
H95C H 0.227542 0.540064 0.333314 0.080 Uiso 1 1 calc R U . . .
N16 N 0.1278(3) 0.2381(3) 0.3539(4) 0.0287(16) Uani 1 1 d . . . . .
C16 C 0.1661(4) 0.2585(4) 0.3222(4) 0.0273(19) Uani 1 1 d . . . . .
C26 C 0.2066(3) 0.2009(5) 0.3230(4) 0.0314(19) Uani 1 1 d . . . . .
C36 C 0.1896(3) 0.1404(4) 0.3584(4) 0.0259(18) Uani 1 1 d . . . . .
C46 C 0.2138(4) 0.0679(5) 0.3784(5) 0.042(2) Uani 1 1 d . . . . .
H46 H 0.246354 0.051323 0.367437 0.050 Uiso 1 1 calc R U . . .
C56 C 0.1883(4) 0.0235(5) 0.4137(5) 0.040(2) Uani 1 1 d . . . . .
H56 H 0.203386 -0.025225 0.427279 0.048 Uiso 1 1 calc R U . . .
C66 C 0.1404(4) 0.0469(4) 0.4310(4) 0.036(2) Uani 1 1 d . . . . .
H66 H 0.123855 0.013861 0.455813 0.043 Uiso 1 1 calc R U . . .
C76 C 0.1168(4) 0.1179(4) 0.4123(4) 0.0284(19) Uani 1 1 d . . . . .
H76 H 0.084654 0.133943 0.424374 0.034 Uiso 1 1 calc R U . . .
C86 C 0.1417(4) 0.1652(4) 0.3751(4) 0.0260(18) Uani 1 1 d . . . . .
C96 C 0.2511(4) 0.1958(5) 0.2901(5) 0.047(2) Uani 1 1 d . . . . .
H96A H 0.231171 0.197763 0.235529 0.070 Uiso 1 1 calc R U . . .
H96B H 0.272752 0.148902 0.305097 0.070 Uiso 1 1 calc R U . . .
H96C H 0.278987 0.237273 0.307822 0.070 Uiso 1 1 calc R U . . .
N17 N 0.0437(3) 0.3360(3) 0.2222(3) 0.0311(17) Uani 1 1 d . . . . .
C17 C 0.0942(4) 0.3601(4) 0.2127(5) 0.032(2) Uani 1 1 d . . . . .
C27 C 0.0809(4) 0.3907(4) 0.1418(4) 0.034(2) Uani 1 1 d . . . . .
C37 C 0.0182(4) 0.3819(4) 0.1029(4) 0.037(2) Uani 1 1 d . . . . .
C47 C -0.0217(6) 0.3973(5) 0.0306(5) 0.051(3) Uani 1 1 d . . . . .
H47 H -0.008270 0.420264 -0.003895 0.061 Uiso 1 1 calc R U . . .
C57 C -0.0789(6) 0.3799(6) 0.0096(5) 0.061(3) Uani 1 1 d . . . . .
H57 H -0.105419 0.389886 -0.040344 0.073 Uiso 1 1 calc R U . . .
C67 C -0.1022(5) 0.3463(5) 0.0601(5) 0.059(3) Uani 1 1 d . . . . .
H67 H -0.143278 0.334766 0.044255 0.070 Uiso 1 1 calc R U . . .
C77 C -0.0628(5) 0.3317(5) 0.1318(5) 0.050(3) Uani 1 1 d . . . . .
H77 H -0.076806 0.310068 0.166319 0.060 Uiso 1 1 calc R U . . .
C87 C -0.0034(4) 0.3480(4) 0.1545(4) 0.030(2) Uani 1 1 d . . . . .
C97 C 0.1209(5) 0.4227(5) 0.1073(5) 0.052(3) Uani 1 1 d . . . . .
H97A H 0.146765 0.460340 0.140771 0.078 Uiso 1 1 calc R U . . .
H97B H 0.096760 0.445474 0.059189 0.078 Uiso 1 1 calc R U . . .
H97C H 0.145388 0.383157 0.099557 0.078 Uiso 1 1 calc R U . . .
N18 N -0.0314(3) 0.3767(3) 0.3095(3) 0.0292(16) Uani 1 1 d . . . . .
C18 C -0.0288(4) 0.4469(4) 0.2869(5) 0.034(2) Uani 1 1 d . . . . .
H18 H 0.006547 0.464151 0.282835 0.041 Uiso 1 1 calc R U . . .
C28 C -0.0771(5) 0.4942(5) 0.2695(5) 0.045(3) Uani 1 1 d . . . . .
H28 H -0.074374 0.542862 0.252467 0.054 Uiso 1 1 calc R U . . .
C38 C -0.1271(5) 0.4736(5) 0.2759(6) 0.052(3) Uani 1 1 d . . . . .
H38 H -0.159369 0.507085 0.265334 0.062 Uiso 1 1 calc R U . . .
C48 C -0.1306(4) 0.4007(5) 0.2987(5) 0.048(2) Uani 1 1 d . . . . .
H48 H -0.165626 0.382672 0.302817 0.058 Uiso 1 1 calc R U . . .
C58 C -0.0814(4) 0.3560(5) 0.3149(4) 0.036(2) Uani 1 1 d . . . . .
H58 H -0.083538 0.306823 0.331068 0.043 Uiso 1 1 calc R U . . .
N28 N -0.0062(3) 0.2040(3) 0.2991(3) 0.0264(15) Uani 1 1 d . . . . .
C68 C -0.0301(4) 0.1674(4) 0.3407(5) 0.033(2) Uani 1 1 d . . . . .
H68 H -0.024656 0.185978 0.388691 0.039 Uiso 1 1 calc R U . . .
C78 C -0.0628(4) 0.1026(4) 0.3145(5) 0.040(2) Uani 1 1 d . . . . .
H78 H -0.078996 0.076818 0.344793 0.048 Uiso 1 1 calc R U . . .
C88 C -0.0714(4) 0.0762(5) 0.2449(5) 0.042(2) Uani 1 1 d . . . . .
H88 H -0.094107 0.032558 0.226166 0.050 Uiso 1 1 calc R U . . .
C98 C -0.0466(4) 0.1140(4) 0.2023(5) 0.039(2) Uani 1 1 d . . . . .
H98 H -0.051632 0.096703 0.154054 0.046 Uiso 1 1 calc R U . . .
C108 C -0.0144(4) 0.1774(4) 0.2317(4) 0.032(2) Uani 1 1 d . . . . .
H108 H 0.002761 0.203405 0.202606 0.038 Uiso 1 1 calc R U . . .
N38 N 0.0605(3) 0.2921(3) 0.4593(3) 0.0247(15) Uani 1 1 d . . . . .
C118 C 0.0191(4) 0.2996(4) 0.4880(4) 0.0299(19) Uani 1 1 d . . . . .
H118 H -0.021532 0.302649 0.454834 0.036 Uiso 1 1 calc R U . . .
C128 C 0.0335(4) 0.3029(4) 0.5647(5) 0.038(2) Uani 1 1 d . . . . .
H128 H 0.003038 0.308300 0.583078 0.045 Uiso 1 1 calc R U . . .
C138 C 0.0911(5) 0.2984(4) 0.6131(5) 0.044(2) Uani 1 1 d . . . . .
H138 H 0.101504 0.300179 0.665529 0.053 Uiso 1 1 calc R U . . .
C148 C 0.1346(4) 0.2913(4) 0.5844(4) 0.037(2) Uani 1 1 d . . . . .
H148 H 0.175454 0.288867 0.616753 0.045 Uiso 1 1 calc R U . . .
C158 C 0.1171(4) 0.2877(4) 0.5076(4) 0.0277(19) Uani 1 1 d . . . . .
H158 H 0.146954 0.281717 0.488185 0.033 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N13 2.168(6) . ?
Fe1 N12 2.173(6) . ?
Fe1 N11 2.175(6) . ?
Fe1 N14 2.272(7) . ?
Fe1 N24 2.294(6) . ?
Fe1 N34 2.351(6) . ?
P1 C13 1.753(8) . ?
P1 C11 1.755(8) . ?
P1 C12 1.766(7) . ?
P1 C1 1.768(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N11 C81 1.358(9) . ?
N11 C11 1.401(9) . ?
C11 C21 1.401(10) . ?
C21 C31 1.437(11) . ?
C21 C91 1.486(11) . ?
C31 C41 1.407(11) . ?
C31 C81 1.424(10) . ?
C41 C51 1.368(12) . ?
C41 H41 0.9500 . ?
C51 C61 1.400(12) . ?
C51 H51 0.9500 . ?
C61 C71 1.357(11) . ?
C61 H61 0.9500 . ?
C71 C81 1.408(10) . ?
C71 H71 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
N12 C82 1.362(9) . ?
N12 C12 1.364(9) . ?
C12 C22 1.446(10) . ?
C22 C32 1.415(10) . ?
C22 C92 1.506(11) . ?
C32 C42 1.420(10) . ?
C32 C82 1.431(11) . ?
C42 C52 1.355(12) . ?
C42 H42 0.9500 . ?
C52 C62 1.394(12) . ?
C52 H52 0.9500 . ?
C62 C72 1.397(11) . ?
C62 H62 0.9500 . ?
C72 C82 1.406(11) . ?
C72 H72 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
N13 C13 1.372(10) . ?
N13 C83 1.374(10) . ?
C13 C23 1.423(10) . ?
C23 C33 1.425(11) . ?
C23 C93 1.496(11) . ?
C33 C43 1.412(11) . ?
C33 C83 1.447(11) . ?
C43 C53 1.347(12) . ?
C43 H43 0.9500 . ?
C53 C63 1.434(13) . ?
C53 H53 0.9500 . ?
C63 C73 1.361(12) . ?
C63 H63 0.9500 . ?
C73 C83 1.400(11) . ?
C73 H73 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
N14 C14 1.325(10) . ?
N14 C54 1.336(11) . ?
C14 C24 1.407(11) . ?
C14 H14 0.9500 . ?
C24 C34 1.340(13) . ?
C24 H24 0.9500 . ?
C34 C44 1.350(13) . ?
C34 H34 0.9500 . ?
C44 C54 1.407(13) . ?
C44 H44 0.9500 . ?
C54 H54 0.9500 . ?
N24 C64 1.309(10) . ?
N24 C104 1.346(9) . ?
C64 C74 1.412(11) . ?
C64 H64 0.9500 . ?
C74 C84 1.359(12) . ?
C74 H74 0.9500 . ?
C84 C94 1.347(12) . ?
C84 H84 0.9500 . ?
C94 C104 1.390(11) . ?
C94 H94 0.9500 . ?
C104 H104 0.9500 . ?
N34 C114 1.323(9) . ?
N34 C154 1.328(11) . ?
C114 C124 1.402(11) . ?
C114 H114 0.9500 . ?
C124 C134 1.349(12) . ?
C124 H124 0.9500 . ?
C134 C144 1.387(12) . ?
C134 H134 0.9500 . ?
C144 C154 1.408(11) . ?
C144 H144 0.9500 . ?
C154 H154 0.9500 . ?
Fe2 N16 2.158(6) . ?
Fe2 N15 2.176(6) . ?
Fe2 N17 2.201(6) . ?
Fe2 N18 2.261(7) . ?
Fe2 N28 2.284(6) . ?
Fe2 N38 2.342(6) . ?
P2 C17 1.757(9) . ?
P2 C15 1.763(8) . ?
P2 C16 1.769(8) . ?
P2 C2 1.794(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N15 C85 1.363(9) . ?
N15 C15 1.387(10) . ?
C15 C25 1.430(10) . ?
C25 C35 1.414(12) . ?
C25 C95 1.473(12) . ?
C35 C45 1.416(11) . ?
C35 C85 1.433(11) . ?
C45 C55 1.368(13) . ?
C45 H45 0.9500 . ?
C55 C65 1.395(13) . ?
C55 H55 0.9500 . ?
C65 C75 1.373(11) . ?
C65 H65 0.9500 . ?
C75 C85 1.394(11) . ?
C75 H75 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
N16 C16 1.361(9) . ?
N16 C86 1.380(9) . ?
C16 C26 1.432(10) . ?
C26 C36 1.436(11) . ?
C26 C96 1.463(11) . ?
C36 C86 1.406(11) . ?
C36 C46 1.426(11) . ?
C46 C56 1.356(12) . ?
C46 H46 0.9500 . ?
C56 C66 1.405(12) . ?
C56 H56 0.9500 . ?
C66 C76 1.394(10) . ?
C66 H66 0.9500 . ?
C76 C86 1.404(10) . ?
C76 H76 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N17 C87 1.384(10) . ?
N17 C17 1.388(10) . ?
C17 C27 1.400(10) . ?
C27 C37 1.428(12) . ?
C27 C97 1.502(12) . ?
C37 C47 1.389(12) . ?
C37 C87 1.442(11) . ?
C47 C57 1.331(14) . ?
C47 H47 0.9500 . ?
C57 C67 1.448(15) . ?
C57 H57 0.9500 . ?
C67 C77 1.374(12) . ?
C67 H67 0.9500 . ?
C77 C87 1.374(13) . ?
C77 H77 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
N18 C58 1.320(10) . ?
N18 C18 1.351(10) . ?
C18 C28 1.387(11) . ?
C18 H18 0.9500 . ?
C28 C38 1.331(13) . ?
C28 H28 0.9500 . ?
C38 C48 1.400(13) . ?
C38 H38 0.9500 . ?
C48 C58 1.378(12) . ?
C48 H48 0.9500 . ?
C58 H58 0.9500 . ?
N28 C108 1.335(9) . ?
N28 C68 1.344(10) . ?
C68 C78 1.396(11) . ?
C68 H68 0.9500 . ?
C78 C88 1.371(12) . ?
C78 H78 0.9500 . ?
C88 C98 1.383(12) . ?
C88 H88 0.9500 . ?
C98 C108 1.379(11) . ?
C98 H98 0.9500 . ?
C108 H108 0.9500 . ?
N38 C158 1.336(10) . ?
N38 C118 1.341(10) . ?
C118 C128 1.393(11) . ?
C118 H118 0.9500 . ?
C128 C138 1.354(12) . ?
C128 H128 0.9500 . ?
C138 C148 1.387(12) . ?
C138 H138 0.9500 . ?
C148 C158 1.385(11) . ?
C148 H148 0.9500 . ?
C158 H158 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N13 Fe1 N12 91.3(2) . . ?
N13 Fe1 N11 89.9(2) . . ?
N12 Fe1 N11 89.5(2) . . ?
N13 Fe1 N14 87.2(2) . . ?
N12 Fe1 N14 177.7(2) . . ?
N11 Fe1 N14 92.2(2) . . ?
N13 Fe1 N24 94.3(2) . . ?
N12 Fe1 N24 87.9(2) . . ?
N11 Fe1 N24 175.1(2) . . ?
N14 Fe1 N24 90.5(3) . . ?
N13 Fe1 N34 174.4(2) . . ?
N12 Fe1 N34 92.7(2) . . ?
N11 Fe1 N34 86.3(2) . . ?
N14 Fe1 N34 88.9(2) . . ?
N24 Fe1 N34 89.7(2) . . ?
C13 P1 C11 107.5(4) . . ?
C13 P1 C12 107.5(4) . . ?
C11 P1 C12 107.7(3) . . ?
C13 P1 C1 111.1(4) . . ?
C11 P1 C1 110.3(4) . . ?
C12 P1 C1 112.5(4) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C81 N11 C11 104.8(6) . . ?
C81 N11 Fe1 135.3(5) . . ?
C11 N11 Fe1 119.3(4) . . ?
C21 C11 N11 113.1(7) . . ?
C21 C11 P1 131.4(6) . . ?
N11 C11 P1 115.3(5) . . ?
C11 C21 C31 103.9(7) . . ?
C11 C21 C91 131.8(8) . . ?
C31 C21 C91 124.2(7) . . ?
C41 C31 C81 120.2(7) . . ?
C41 C31 C21 133.0(7) . . ?
C81 C31 C21 106.8(6) . . ?
C51 C41 C31 119.1(8) . . ?
C51 C41 H41 120.4 . . ?
C31 C41 H41 120.4 . . ?
C41 C51 C61 120.0(8) . . ?
C41 C51 H51 120.0 . . ?
C61 C51 H51 120.0 . . ?
C71 C61 C51 122.9(8) . . ?
C71 C61 H61 118.6 . . ?
C51 C61 H61 118.6 . . ?
C61 C71 C81 118.5(8) . . ?
C61 C71 H71 120.8 . . ?
C81 C71 H71 120.8 . . ?
N11 C81 C71 129.3(7) . . ?
N11 C81 C31 111.4(7) . . ?
C71 C81 C31 119.3(7) . . ?
C21 C91 H91A 109.5 . . ?
C21 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C21 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C82 N12 C12 105.9(6) . . ?
C82 N12 Fe1 134.6(5) . . ?
C12 N12 Fe1 118.0(5) . . ?
N12 C12 C22 112.7(6) . . ?
N12 C12 P1 117.4(5) . . ?
C22 C12 P1 129.7(6) . . ?
C32 C22 C12 103.1(7) . . ?
C32 C22 C92 125.0(7) . . ?
C12 C22 C92 131.9(7) . . ?
C22 C32 C42 132.8(8) . . ?
C22 C32 C82 107.6(6) . . ?
C42 C32 C82 119.6(7) . . ?
C52 C42 C32 119.2(8) . . ?
C52 C42 H42 120.4 . . ?
C32 C42 H42 120.4 . . ?
C42 C52 C62 121.4(8) . . ?
C42 C52 H52 119.3 . . ?
C62 C52 H52 119.3 . . ?
C52 C62 C72 121.8(8) . . ?
C52 C62 H62 119.1 . . ?
C72 C62 H62 119.1 . . ?
C62 C72 C82 117.8(8) . . ?
C62 C72 H72 121.1 . . ?
C82 C72 H72 121.1 . . ?
N12 C82 C72 129.2(8) . . ?
N12 C82 C32 110.7(7) . . ?
C72 C82 C32 120.1(7) . . ?
C22 C92 H92A 109.5 . . ?
C22 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C22 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C13 N13 C83 105.9(6) . . ?
C13 N13 Fe1 118.7(5) . . ?
C83 N13 Fe1 134.3(5) . . ?
N13 C13 C23 113.2(7) . . ?
N13 C13 P1 117.0(6) . . ?
C23 C13 P1 129.8(6) . . ?
C13 C23 C33 103.9(7) . . ?
C13 C23 C93 132.1(8) . . ?
C33 C23 C93 123.9(7) . . ?
C43 C33 C23 134.2(7) . . ?
C43 C33 C83 118.7(8) . . ?
C23 C33 C83 107.1(7) . . ?
C53 C43 C33 120.9(8) . . ?
C53 C43 H43 119.6 . . ?
C33 C43 H43 119.6 . . ?
C43 C53 C63 119.2(8) . . ?
C43 C53 H53 120.4 . . ?
C63 C53 H53 120.4 . . ?
C73 C63 C53 122.7(9) . . ?
C73 C63 H63 118.6 . . ?
C53 C63 H63 118.6 . . ?
C63 C73 C83 118.3(9) . . ?
C63 C73 H73 120.9 . . ?
C83 C73 H73 120.9 . . ?
N13 C83 C73 129.9(8) . . ?
N13 C83 C33 109.8(7) . . ?
C73 C83 C33 120.2(8) . . ?
C23 C93 H93A 109.5 . . ?
C23 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C23 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C14 N14 C54 117.3(7) . . ?
C14 N14 Fe1 116.8(6) . . ?
C54 N14 Fe1 125.6(6) . . ?
N14 C14 C24 122.1(9) . . ?
N14 C14 H14 118.9 . . ?
C24 C14 H14 118.9 . . ?
C34 C24 C14 119.9(9) . . ?
C34 C24 H24 120.0 . . ?
C14 C24 H24 120.0 . . ?
C24 C34 C44 119.1(9) . . ?
C24 C34 H34 120.5 . . ?
C44 C34 H34 120.5 . . ?
C34 C44 C54 119.0(9) . . ?
C34 C44 H44 120.5 . . ?
C54 C44 H44 120.5 . . ?
N14 C54 C44 122.5(9) . . ?
N14 C54 H54 118.7 . . ?
C44 C54 H54 118.7 . . ?
C64 N24 C104 117.5(7) . . ?
C64 N24 Fe1 126.8(5) . . ?
C104 N24 Fe1 115.3(5) . . ?
N24 C64 C74 123.6(8) . . ?
N24 C64 H64 118.2 . . ?
C74 C64 H64 118.2 . . ?
C84 C74 C64 117.3(8) . . ?
C84 C74 H74 121.3 . . ?
C64 C74 H74 121.3 . . ?
C94 C84 C74 120.3(8) . . ?
C94 C84 H84 119.9 . . ?
C74 C84 H84 119.9 . . ?
C84 C94 C104 119.2(8) . . ?
C84 C94 H94 120.4 . . ?
C104 C94 H94 120.4 . . ?
N24 C104 C94 122.0(7) . . ?
N24 C104 H104 119.0 . . ?
C94 C104 H104 119.0 . . ?
C114 N34 C154 117.6(7) . . ?
C114 N34 Fe1 130.2(6) . . ?
C154 N34 Fe1 110.6(5) . . ?
N34 C114 C124 123.4(8) . . ?
N34 C114 H114 118.3 . . ?
C124 C114 H114 118.3 . . ?
C134 C124 C114 118.6(8) . . ?
C134 C124 H124 120.7 . . ?
C114 C124 H124 120.7 . . ?
C124 C134 C144 119.7(9) . . ?
C124 C134 H134 120.1 . . ?
C144 C134 H134 120.1 . . ?
C134 C144 C154 117.6(9) . . ?
C134 C144 H144 121.2 . . ?
C154 C144 H144 121.2 . . ?
N34 C154 C144 123.1(8) . . ?
N34 C154 H154 118.5 . . ?
C144 C154 H154 118.5 . . ?
N16 Fe2 N15 89.7(2) . . ?
N16 Fe2 N17 91.6(2) . . ?
N15 Fe2 N17 89.8(2) . . ?
N16 Fe2 N18 176.1(2) . . ?
N15 Fe2 N18 93.2(2) . . ?
N17 Fe2 N18 85.8(2) . . ?
N16 Fe2 N28 87.9(2) . . ?
N15 Fe2 N28 175.2(2) . . ?
N17 Fe2 N28 94.4(2) . . ?
N18 Fe2 N28 89.4(2) . . ?
N16 Fe2 N38 92.1(2) . . ?
N15 Fe2 N38 84.9(2) . . ?
N17 Fe2 N38 173.5(2) . . ?
N18 Fe2 N38 90.7(2) . . ?
N28 Fe2 N38 91.1(2) . . ?
C17 P2 C15 106.4(4) . . ?
C17 P2 C16 107.1(4) . . ?
C15 P2 C16 110.2(3) . . ?
C17 P2 C2 111.6(4) . . ?
C15 P2 C2 110.8(4) . . ?
C16 P2 C2 110.7(4) . . ?
P2 C2 H2A 109.5 . . ?
P2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C85 N15 C15 105.8(7) . . ?
C85 N15 Fe2 134.5(6) . . ?
C15 N15 Fe2 119.7(5) . . ?
N15 C15 C25 112.1(7) . . ?
N15 C15 P2 115.6(5) . . ?
C25 C15 P2 131.7(7) . . ?
C35 C25 C15 104.1(7) . . ?
C35 C25 C95 124.9(7) . . ?
C15 C25 C95 130.9(9) . . ?
C25 C35 C45 132.9(8) . . ?
C25 C35 C85 107.5(7) . . ?
C45 C35 C85 119.6(8) . . ?
C55 C45 C35 118.8(9) . . ?
C55 C45 H45 120.6 . . ?
C35 C45 H45 120.6 . . ?
C45 C55 C65 120.6(8) . . ?
C45 C55 H55 119.7 . . ?
C65 C55 H55 119.7 . . ?
C75 C65 C55 122.8(9) . . ?
C75 C65 H65 118.6 . . ?
C55 C65 H65 118.6 . . ?
C65 C75 C85 118.0(8) . . ?
C65 C75 H75 121.0 . . ?
C85 C75 H75 121.0 . . ?
N15 C85 C75 129.2(8) . . ?
N15 C85 C35 110.5(7) . . ?
C75 C85 C35 120.2(7) . . ?
C25 C95 H95A 109.5 . . ?
C25 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C25 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C16 N16 C86 105.0(6) . . ?
C16 N16 Fe2 118.3(5) . . ?
C86 N16 Fe2 134.4(5) . . ?
N16 C16 C26 113.3(7) . . ?
N16 C16 P2 117.1(6) . . ?
C26 C16 P2 129.5(6) . . ?
C16 C26 C36 103.2(7) . . ?
C16 C26 C96 132.1(8) . . ?
C36 C26 C96 124.4(7) . . ?
C86 C36 C46 121.5(7) . . ?
C86 C36 C26 107.0(6) . . ?
C46 C36 C26 131.4(8) . . ?
C56 C46 C36 117.2(8) . . ?
C56 C46 H46 121.4 . . ?
C36 C46 H46 121.4 . . ?
C46 C56 C66 122.5(8) . . ?
C46 C56 H56 118.7 . . ?
C66 C56 H56 118.7 . . ?
C76 C66 C56 120.7(8) . . ?
C76 C66 H66 119.6 . . ?
C56 C66 H66 119.6 . . ?
C66 C76 C86 118.4(8) . . ?
C66 C76 H76 120.8 . . ?
C86 C76 H76 120.8 . . ?
N16 C86 C76 128.8(8) . . ?
N16 C86 C36 111.4(7) . . ?
C76 C86 C36 119.7(7) . . ?
C26 C96 H96A 109.5 . . ?
C26 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C26 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C87 N17 C17 105.9(7) . . ?
C87 N17 Fe2 134.7(6) . . ?
C17 N17 Fe2 118.3(5) . . ?
N17 C17 C27 112.4(8) . . ?
N17 C17 P2 116.2(6) . . ?
C27 C17 P2 131.3(7) . . ?
C17 C27 C37 105.3(8) . . ?
C17 C27 C97 130.7(9) . . ?
C37 C27 C97 123.9(8) . . ?
C47 C37 C27 134.2(9) . . ?
C47 C37 C87 119.1(9) . . ?
C27 C37 C87 106.7(7) . . ?
C57 C47 C37 119.9(10) . . ?
C57 C47 H47 120.0 . . ?
C37 C47 H47 120.0 . . ?
C47 C57 C67 122.5(9) . . ?
C47 C57 H57 118.7 . . ?
C67 C57 H57 118.7 . . ?
C77 C67 C57 117.5(11) . . ?
C77 C67 H67 121.3 . . ?
C57 C67 H67 121.3 . . ?
C87 C77 C67 121.2(10) . . ?
C87 C77 H77 119.4 . . ?
C67 C77 H77 119.4 . . ?
C77 C87 N17 130.7(8) . . ?
C77 C87 C37 119.8(8) . . ?
N17 C87 C37 109.5(8) . . ?
C27 C97 H97A 109.5 . . ?
C27 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C27 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C58 N18 C18 117.1(7) . . ?
C58 N18 Fe2 127.1(5) . . ?
C18 N18 Fe2 115.9(6) . . ?
N18 C18 C28 120.7(8) . . ?
N18 C18 H18 119.6 . . ?
C28 C18 H18 119.6 . . ?
C38 C28 C18 122.2(9) . . ?
C38 C28 H28 118.9 . . ?
C18 C28 H28 118.9 . . ?
C28 C38 C48 117.6(9) . . ?
C28 C38 H38 121.2 . . ?
C48 C38 H38 121.2 . . ?
C58 C48 C38 117.8(9) . . ?
C58 C48 H48 121.1 . . ?
C38 C48 H48 121.1 . . ?
N18 C58 C48 124.6(8) . . ?
N18 C58 H58 117.7 . . ?
C48 C58 H58 117.7 . . ?
C108 N28 C68 118.8(7) . . ?
C108 N28 Fe2 116.0(5) . . ?
C68 N28 Fe2 125.2(5) . . ?
N28 C68 C78 120.9(8) . . ?
N28 C68 H68 119.5 . . ?
C78 C68 H68 119.5 . . ?
C88 C78 C68 119.7(8) . . ?
C88 C78 H78 120.2 . . ?
C68 C78 H78 120.2 . . ?
C78 C88 C98 119.2(8) . . ?
C78 C88 H88 120.4 . . ?
C98 C88 H88 120.4 . . ?
C108 C98 C88 118.3(8) . . ?
C108 C98 H98 120.9 . . ?
C88 C98 H98 120.9 . . ?
N28 C108 C98 123.1(8) . . ?
N28 C108 H108 118.4 . . ?
C98 C108 H108 118.4 . . ?
C158 N38 C118 117.3(7) . . ?
C158 N38 Fe2 112.4(5) . . ?
C118 N38 Fe2 129.3(5) . . ?
N38 C118 C128 122.3(8) . . ?
N38 C118 H118 118.9 . . ?
C128 C118 H118 118.9 . . ?
C138 C128 C118 119.9(8) . . ?
C138 C128 H128 120.0 . . ?
C118 C128 H128 120.0 . . ?
C128 C138 C148 118.6(8) . . ?
C128 C138 H138 120.7 . . ?
C148 C138 H138 120.7 . . ?
C158 C148 C138 118.5(8) . . ?
C158 C148 H148 120.7 . . ?
C138 C148 H148 120.7 . . ?
N38 C158 C148 123.4(8) . . ?
N38 C158 H158 118.3 . . ?
C148 C158 H158 118.3 . . ?

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
C81 N11 C11 C21 -0.1(8) . . . . ?
Fe1 N11 C11 C21 -172.2(5) . . . . ?
C81 N11 C11 P1 -176.4(5) . . . . ?
Fe1 N11 C11 P1 11.6(7) . . . . ?
C13 P1 C11 C21 -124.5(7) . . . . ?
C12 P1 C11 C21 120.0(7) . . . . ?
C1 P1 C11 C21 -3.1(8) . . . . ?
C13 P1 C11 N11 50.9(6) . . . . ?
C12 P1 C11 N11 -64.6(6) . . . . ?
C1 P1 C11 N11 172.3(5) . . . . ?
N11 C11 C21 C31 -0.2(8) . . . . ?
P1 C11 C21 C31 175.3(6) . . . . ?
N11 C11 C21 C91 179.9(8) . . . . ?
P1 C11 C21 C91 -4.5(13) . . . . ?
C11 C21 C31 C41 -176.9(9) . . . . ?
C91 C21 C31 C41 2.9(14) . . . . ?
C11 C21 C31 C81 0.4(8) . . . . ?
C91 C21 C31 C81 -179.7(7) . . . . ?
C81 C31 C41 C51 0.5(12) . . . . ?
C21 C31 C41 C51 177.6(9) . . . . ?
C31 C41 C51 C61 1.2(14) . . . . ?
C41 C51 C61 C71 -2.1(14) . . . . ?
C51 C61 C71 C81 1.0(13) . . . . ?
C11 N11 C81 C71 179.0(7) . . . . ?
Fe1 N11 C81 C71 -10.9(13) . . . . ?
C11 N11 C81 C31 0.4(8) . . . . ?
Fe1 N11 C81 C31 170.5(5) . . . . ?
C61 C71 C81 N11 -177.7(8) . . . . ?
C61 C71 C81 C31 0.7(11) . . . . ?
C41 C31 C81 N11 177.2(7) . . . . ?
C21 C31 C81 N11 -0.5(9) . . . . ?
C41 C31 C81 C71 -1.5(11) . . . . ?
C21 C31 C81 C71 -179.3(7) . . . . ?
C82 N12 C12 C22 0.1(9) . . . . ?
Fe1 N12 C12 C22 -168.1(5) . . . . ?
C82 N12 C12 P1 -176.8(5) . . . . ?
Fe1 N12 C12 P1 15.0(8) . . . . ?
C13 P1 C12 N12 -66.6(7) . . . . ?
C11 P1 C12 N12 49.0(7) . . . . ?
C1 P1 C12 N12 170.8(6) . . . . ?
C13 P1 C12 C22 117.1(7) . . . . ?
C11 P1 C12 C22 -127.3(7) . . . . ?
C1 P1 C12 C22 -5.5(9) . . . . ?
N12 C12 C22 C32 -0.6(9) . . . . ?
P1 C12 C22 C32 175.8(6) . . . . ?
N12 C12 C22 C92 177.3(8) . . . . ?
P1 C12 C22 C92 -6.3(13) . . . . ?
C12 C22 C32 C42 -178.9(8) . . . . ?
C92 C22 C32 C42 2.9(14) . . . . ?
C12 C22 C32 C82 0.8(8) . . . . ?
C92 C22 C32 C82 -177.3(7) . . . . ?
C22 C32 C42 C52 -179.3(8) . . . . ?
C82 C32 C42 C52 1.0(12) . . . . ?
C32 C42 C52 C62 -1.6(13) . . . . ?
C42 C52 C62 C72 0.8(14) . . . . ?
C52 C62 C72 C82 0.7(13) . . . . ?
C12 N12 C82 C72 178.8(8) . . . . ?
Fe1 N12 C82 C72 -16.0(13) . . . . ?
C12 N12 C82 C32 0.5(9) . . . . ?
Fe1 N12 C82 C32 165.7(5) . . . . ?
C62 C72 C82 N12 -179.5(8) . . . . ?
C62 C72 C82 C32 -1.3(12) . . . . ?
C22 C32 C82 N12 -0.8(9) . . . . ?
C42 C32 C82 N12 179.0(7) . . . . ?
C22 C32 C82 C72 -179.3(7) . . . . ?
C42 C32 C82 C72 0.5(12) . . . . ?
C83 N13 C13 C23 1.9(8) . . . . ?
Fe1 N13 C13 C23 -168.3(5) . . . . ?
C83 N13 C13 P1 -177.5(5) . . . . ?
Fe1 N13 C13 P1 12.3(7) . . . . ?
C11 P1 C13 N13 -66.6(6) . . . . ?
C12 P1 C13 N13 49.1(6) . . . . ?
C1 P1 C13 N13 172.6(5) . . . . ?
C11 P1 C13 C23 114.2(7) . . . . ?
C12 P1 C13 C23 -130.2(7) . . . . ?
C1 P1 C13 C23 -6.7(8) . . . . ?
N13 C13 C23 C33 -2.4(8) . . . . ?
P1 C13 C23 C33 176.9(6) . . . . ?
N13 C13 C23 C93 -178.9(8) . . . . ?
P1 C13 C23 C93 0.4(13) . . . . ?
C13 C23 C33 C43 -175.2(8) . . . . ?
C93 C23 C33 C43 1.6(13) . . . . ?
C13 C23 C33 C83 1.9(8) . . . . ?
C93 C23 C33 C83 178.7(7) . . . . ?
C23 C33 C43 C53 176.8(8) . . . . ?
C83 C33 C43 C53 -0.1(11) . . . . ?
C33 C43 C53 C63 1.4(12) . . . . ?
C43 C53 C63 C73 -2.3(13) . . . . ?
C53 C63 C73 C83 1.8(12) . . . . ?
C13 N13 C83 C73 176.2(7) . . . . ?
Fe1 N13 C83 C73 -15.8(12) . . . . ?
C13 N13 C83 C33 -0.5(8) . . . . ?
Fe1 N13 C83 C33 167.4(5) . . . . ?
C63 C73 C83 N13 -176.9(7) . . . . ?
C63 C73 C83 C33 -0.5(11) . . . . ?
C43 C33 C83 N13 176.7(6) . . . . ?
C23 C33 C83 N13 -0.9(8) . . . . ?
C43 C33 C83 C73 -0.4(10) . . . . ?
C23 C33 C83 C73 -178.0(7) . . . . ?
C54 N14 C14 C24 1.0(12) . . . . ?
Fe1 N14 C14 C24 -172.9(6) . . . . ?
N14 C14 C24 C34 1.7(14) . . . . ?
C14 C24 C34 C44 -3.5(14) . . . . ?
C24 C34 C44 C54 2.5(14) . . . . ?
C14 N14 C54 C44 -2.0(13) . . . . ?
Fe1 N14 C54 C44 171.3(6) . . . . ?
C34 C44 C54 N14 0.3(14) . . . . ?
C104 N24 C64 C74 -0.4(14) . . . . ?
Fe1 N24 C64 C74 -173.1(8) . . . . ?
N24 C64 C74 C84 -0.2(16) . . . . ?
C64 C74 C84 C94 0.6(17) . . . . ?
C74 C84 C94 C104 -0.5(16) . . . . ?
C64 N24 C104 C94 0.6(13) . . . . ?
Fe1 N24 C104 C94 174.1(7) . . . . ?
C84 C94 C104 N24 -0.2(15) . . . . ?
C154 N34 C114 C124 1.6(11) . . . . ?
Fe1 N34 C114 C124 -162.4(6) . . . . ?
N34 C114 C124 C134 -1.1(12) . . . . ?
C114 C124 C134 C144 1.0(12) . . . . ?
C124 C134 C144 C154 -1.3(12) . . . . ?
C114 N34 C154 C144 -2.0(11) . . . . ?
Fe1 N34 C154 C144 165.0(6) . . . . ?
C134 C144 C154 N34 1.8(12) . . . . ?
C85 N15 C15 C25 -1.1(9) . . . . ?
Fe2 N15 C15 C25 177.9(5) . . . . ?
C85 N15 C15 P2 -173.3(5) . . . . ?
Fe2 N15 C15 P2 5.7(8) . . . . ?
C17 P2 C15 N15 56.9(6) . . . . ?
C16 P2 C15 N15 -58.9(7) . . . . ?
C2 P2 C15 N15 178.3(6) . . . . ?
C17 P2 C15 C25 -113.4(8) . . . . ?
C16 P2 C15 C25 130.8(8) . . . . ?
C2 P2 C15 C25 8.0(9) . . . . ?
N15 C15 C25 C35 0.1(9) . . . . ?
P2 C15 C25 C35 170.7(6) . . . . ?
N15 C15 C25 C95 -176.2(8) . . . . ?
P2 C15 C25 C95 -5.6(14) . . . . ?
C15 C25 C35 C45 -177.9(9) . . . . ?
C95 C25 C35 C45 -1.3(15) . . . . ?
C15 C25 C35 C85 0.9(8) . . . . ?
C95 C25 C35 C85 177.4(8) . . . . ?
C25 C35 C45 C55 178.1(9) . . . . ?
C85 C35 C45 C55 -0.5(12) . . . . ?
C35 C45 C55 C65 0.7(14) . . . . ?
C45 C55 C65 C75 -0.2(15) . . . . ?
C55 C65 C75 C85 -0.5(13) . . . . ?
C15 N15 C85 C75 178.9(8) . . . . ?
Fe2 N15 C85 C75 0.0(13) . . . . ?
C15 N15 C85 C35 1.7(8) . . . . ?
Fe2 N15 C85 C35 -177.2(5) . . . . ?
C65 C75 C85 N15 -176.4(8) . . . . ?
C65 C75 C85 C35 0.6(12) . . . . ?
C25 C35 C85 N15 -1.6(9) . . . . ?
C45 C35 C85 N15 177.4(7) . . . . ?
C25 C35 C85 C75 -179.1(7) . . . . ?
C45 C35 C85 C75 -0.1(11) . . . . ?
C86 N16 C16 C26 -1.3(9) . . . . ?
Fe2 N16 C16 C26 -166.4(5) . . . . ?
C86 N16 C16 P2 -178.3(5) . . . . ?
Fe2 N16 C16 P2 16.5(8) . . . . ?
C17 P2 C16 N16 -69.2(7) . . . . ?
C15 P2 C16 N16 46.1(7) . . . . ?
C2 P2 C16 N16 169.0(6) . . . . ?
C17 P2 C16 C26 114.3(8) . . . . ?
C15 P2 C16 C26 -130.4(7) . . . . ?
C2 P2 C16 C26 -7.6(9) . . . . ?
N16 C16 C26 C36 0.6(9) . . . . ?
P2 C16 C26 C36 177.2(6) . . . . ?
N16 C16 C26 C96 174.0(8) . . . . ?
P2 C16 C26 C96 -9.4(14) . . . . ?
C16 C26 C36 C86 0.4(8) . . . . ?
C96 C26 C36 C86 -173.7(8) . . . . ?
C16 C26 C36 C46 -177.5(8) . . . . ?
C96 C26 C36 C46 8.4(14) . . . . ?
C86 C36 C46 C56 0.5(12) . . . . ?
C26 C36 C46 C56 178.2(8) . . . . ?
C36 C46 C56 C66 -0.5(13) . . . . ?
C46 C56 C66 C76 -0.1(13) . . . . ?
C56 C66 C76 C86 0.6(12) . . . . ?
C16 N16 C86 C76 178.1(8) . . . . ?
Fe2 N16 C86 C76 -20.3(12) . . . . ?
C16 N16 C86 C36 1.5(8) . . . . ?
Fe2 N16 C86 C36 163.1(6) . . . . ?
C66 C76 C86 N16 -177.0(7) . . . . ?
C66 C76 C86 C36 -0.6(11) . . . . ?
C46 C36 C86 N16 177.0(7) . . . . ?
C26 C36 C86 N16 -1.2(9) . . . . ?
C46 C36 C86 C76 0.0(12) . . . . ?
C26 C36 C86 C76 -178.2(7) . . . . ?
C87 N17 C17 C27 2.9(8) . . . . ?
Fe2 N17 C17 C27 -167.5(5) . . . . ?
C87 N17 C17 P2 -179.6(5) . . . . ?
Fe2 N17 C17 P2 10.0(7) . . . . ?
C15 P2 C17 N17 -66.6(6) . . . . ?
C16 P2 C17 N17 51.2(6) . . . . ?
C2 P2 C17 N17 172.4(6) . . . . ?
C15 P2 C17 C27 110.3(8) . . . . ?
C16 P2 C17 C27 -131.9(7) . . . . ?
C2 P2 C17 C27 -10.7(9) . . . . ?
N17 C17 C27 C37 -3.0(9) . . . . ?
P2 C17 C27 C37 -180.0(6) . . . . ?
N17 C17 C27 C97 -179.5(8) . . . . ?
P2 C17 C27 C97 3.5(13) . . . . ?
C17 C27 C37 C47 -176.7(9) . . . . ?
C97 C27 C37 C47 0.1(14) . . . . ?
C17 C27 C37 C87 1.8(8) . . . . ?
C97 C27 C37 C87 178.6(7) . . . . ?
C27 C37 C47 C57 177.6(9) . . . . ?
C87 C37 C47 C57 -0.8(12) . . . . ?
C37 C47 C57 C67 1.3(14) . . . . ?
C47 C57 C67 C77 -0.7(14) . . . . ?
C57 C67 C77 C87 -0.5(13) . . . . ?
C67 C77 C87 N17 -177.8(8) . . . . ?
C67 C77 C87 C37 1.0(12) . . . . ?
C17 N17 C87 C77 177.2(8) . . . . ?
Fe2 N17 C87 C77 -14.7(13) . . . . ?
C17 N17 C87 C37 -1.6(8) . . . . ?
Fe2 N17 C87 C37 166.4(5) . . . . ?
C47 C37 C87 C77 -0.3(11) . . . . ?
C27 C37 C87 C77 -179.1(7) . . . . ?
C47 C37 C87 N17 178.6(7) . . . . ?
C27 C37 C87 N17 -0.1(8) . . . . ?
C58 N18 C18 C28 -0.8(12) . . . . ?
Fe2 N18 C18 C28 -179.8(6) . . . . ?
N18 C18 C28 C38 1.7(14) . . . . ?
C18 C28 C38 C48 -2.1(15) . . . . ?
C28 C38 C48 C58 1.7(14) . . . . ?
C18 N18 C58 C48 0.5(12) . . . . ?
Fe2 N18 C58 C48 179.4(7) . . . . ?
C38 C48 C58 N18 -1.0(14) . . . . ?
C108 N28 C68 C78 0.2(12) . . . . ?
Fe2 N28 C68 C78 -177.2(6) . . . . ?
N28 C68 C78 C88 -0.9(13) . . . . ?
C68 C78 C88 C98 1.0(14) . . . . ?
C78 C88 C98 C108 -0.5(13) . . . . ?
C68 N28 C108 C98 0.3(12) . . . . ?
Fe2 N28 C108 C98 178.0(6) . . . . ?
C88 C98 C108 N28 -0.2(13) . . . . ?
C158 N38 C118 C128 0.3(10) . . . . ?
Fe2 N38 C118 C128 -166.9(5) . . . . ?
N38 C118 C128 C138 -0.2(12) . . . . ?
C118 C128 C138 C148 0.6(12) . . . . ?
C128 C138 C148 C158 -1.1(12) . . . . ?
C118 N38 C158 C148 -0.8(10) . . . . ?
Fe2 N38 C158 C148 168.5(6) . . . . ?
C138 C148 C158 N38 1.3(12) . . . . ?

_refine_diff_density_max         0.647
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.102


####################################################################### 
# 
# 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_l0950a
_database_code_depnum_ccdc_archive 'CCDC 2010903'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C182 H166 Cu4 K4 N26 P4, C172 H156 Cu4 K4 N24 P4, 6(C5 H5 N)'
_chemical_formula_sum            'C384 H352 Cu8 K8 N56 P8'
_chemical_formula_weight         6820.07

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'
Cu Cu 0.3201 1.2651 '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'
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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.4610(6)
_cell_length_b                   20.7224(6)
_cell_length_c                   26.5518(7)
_cell_angle_alpha                78.716(1)
_cell_angle_beta                 75.774(1)
_cell_angle_gamma                88.674(1)
_cell_volume                     8606.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    107402
_cell_measurement_theta_min      1.57
_cell_measurement_theta_max      27.53

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.0130507 -0.0171190 -0.0337351 0.0311833 -0.0370040 0.0163351
-0.0528194 -0.0276090 0.0128854

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             3552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.684
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7085
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            219470
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0448
_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       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.590
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             39483
_reflns_number_gt                26012
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, SADABS-2016/2'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0774P)²+10.8802P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         39483
_refine_ls_number_parameters     2490
_refine_ls_number_restraints     4113
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1749
_refine_ls_wR_factor_gt          0.1538
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.17538(2) 0.15355(2) -0.09319(2) 0.03150(9) Uani 1 1 d . . . . .
Cu2 Cu -0.08030(3) 0.11676(2) 0.14696(2) 0.03681(10) Uani 1 1 d . . . . .
K1 K 0.10669(6) 0.27965(5) -0.06768(5) 0.0738(3) Uani 1 1 d . . . . .
K2 K -0.44581(9) 0.13572(6) 0.28007(6) 0.0990(5) Uani 1 1 d . . . . .
P1 P -0.05319(5) 0.03135(4) -0.14806(3) 0.02726(16) Uani 1 1 d . . . . .
N11 N -0.06198(16) 0.16377(12) -0.14358(10) 0.0304(5) Uani 1 1 d . . . . .
N21 N -0.21163(16) 0.06919(13) -0.10440(10) 0.0327(6) Uani 1 1 d . . . . .
N31 N 0.03514(17) -0.06178(12) -0.20074(10) 0.0339(6) Uani 1 1 d . . . . .
C11 C -0.01230(19) 0.11321(14) -0.15928(12) 0.0282(6) Uani 1 1 d . . . . .
C21 C 0.0717(2) 0.13255(16) -0.18107(13) 0.0369(7) Uani 1 1 d . . . . .
C31 C 0.0749(2) 0.20022(16) -0.17951(13) 0.0383(8) Uani 1 1 d . . . . .
C41 C 0.1388(2) 0.24932(19) -0.19629(18) 0.0557(10) Uani 1 1 d . . . . .
H41 H 0.194782 0.238698 -0.211413 0.067 Uiso 1 1 calc R U . . .
C51 C 0.1195(3) 0.3123(2) -0.1906(2) 0.0689(13) Uani 1 1 d . . . . .
H51 H 0.162489 0.345579 -0.201977 0.083 Uiso 1 1 calc R U . . .
C61 C 0.0373(3) 0.3286(2) -0.1683(2) 0.0698(13) Uani 1 1 d . . . . .
H61 H 0.025636 0.372954 -0.165255 0.084 Uiso 1 1 calc R U . . .
C71 C -0.0269(3) 0.28233(17) -0.15062(17) 0.0518(10) Uani 1 1 d . . . . .
H71 H -0.082141 0.293908 -0.134870 0.062 Uiso 1 1 calc R U . . .
C81 C -0.0082(2) 0.21698(15) -0.15659(13) 0.0353(7) Uani 1 1 d . . . . .
C91 C 0.1451(2) 0.0919(2) -0.20095(18) 0.0570(11) Uani 1 1 d . . . . .
H91A H 0.139215 0.048059 -0.178151 0.085 Uiso 1 1 calc R U . . .
H91B H 0.197130 0.113404 -0.200337 0.085 Uiso 1 1 calc R U . . .
H91C H 0.146781 0.087661 -0.237318 0.085 Uiso 1 1 calc R U . . .
C101 C -0.1647(2) 0.02768(15) -0.13447(12) 0.0319(7) Uani 1 1 d . . . . .
C111 C -0.2143(2) -0.01895(18) -0.14587(14) 0.0437(8) Uani 1 1 d . . . . .
C121 C -0.2978(2) -0.0040(2) -0.12129(15) 0.0494(10) Uani 1 1 d . . . . .
C131 C -0.3785(3) -0.0327(3) -0.11599(19) 0.0751(15) Uani 1 1 d . . . . .
H131 H -0.384258 -0.069075 -0.131847 0.090 Uiso 1 1 calc R U . . .
C141 C -0.4473(3) -0.0060(3) -0.0873(2) 0.0850(18) Uani 1 1 d . . . . .
H141 H -0.501004 -0.025191 -0.082889 0.102 Uiso 1 1 calc R U . . .
C151 C -0.4416(3) 0.0479(3) -0.06450(18) 0.0734(15) Uani 1 1 d . . . . .
H151 H -0.491287 0.064994 -0.045545 0.088 Uiso 1 1 calc R U . . .
C161 C -0.3659(2) 0.0768(2) -0.06877(15) 0.0521(10) Uani 1 1 d . . . . .
H161 H -0.362036 0.114180 -0.053641 0.062 Uiso 1 1 calc R U . . .
C171 C -0.2934(2) 0.04904(18) -0.09654(13) 0.0410(8) Uani 1 1 d . . . . .
C181 C -0.1891(3) -0.0745(2) -0.17455(19) 0.0677(13) Uani 1 1 d . . . . .
H18A H -0.175285 -0.057469 -0.212853 0.102 Uiso 1 1 calc R U . . .
H18B H -0.235456 -0.106911 -0.165071 0.102 Uiso 1 1 calc R U . . .
H18C H -0.139894 -0.095528 -0.164482 0.102 Uiso 1 1 calc R U . . .
C191 C -0.0097(2) -0.00436(14) -0.20380(12) 0.0297(6) Uani 1 1 d . . . . .
C201 C -0.0209(2) 0.02016(15) -0.25425(12) 0.0341(7) Uani 1 1 d . . . . .
C211 C 0.0186(2) -0.02526(16) -0.28524(12) 0.0373(7) Uani 1 1 d . . . . .
C221 C 0.0282(3) -0.0303(2) -0.33869(14) 0.0556(11) Uani 1 1 d . . . . .
H221 H 0.005580 0.001606 -0.362096 0.067 Uiso 1 1 calc R U . . .
C231 C 0.0710(4) -0.0825(2) -0.35563(17) 0.0798(17) Uani 1 1 d . . . . .
H231 H 0.076437 -0.087347 -0.391144 0.096 Uiso 1 1 calc R U . . .
C241 C 0.1068(4) -0.1286(3) -0.32278(18) 0.090(2) Uani 1 1 d . . . . .
H241 H 0.137439 -0.163276 -0.336675 0.107 Uiso 1 1 calc R U . . .
C251 C 0.0989(3) -0.1254(2) -0.27054(16) 0.0637(13) Uani 1 1 d . . . . .
H251 H 0.123916 -0.157026 -0.248305 0.076 Uiso 1 1 calc R U . . .
C261 C 0.0528(2) -0.07384(16) -0.25127(13) 0.0397(8) Uani 1 1 d . . . . .
C271 C -0.0672(3) 0.07980(17) -0.27230(14) 0.0452(9) Uani 1 1 d . . . . .
H27A H -0.125044 0.066978 -0.270232 0.068 Uiso 1 1 calc R U . . .
H27B H -0.039494 0.099713 -0.308990 0.068 Uiso 1 1 calc R U . . .
H27C H -0.067399 0.111722 -0.249485 0.068 Uiso 1 1 calc R U . . .
C281 C -0.0213(2) -0.01463(16) -0.09152(12) 0.0345(7) Uani 1 1 d . . . . .
H28A H -0.036016 -0.061323 -0.086980 0.052 Uiso 1 1 calc R U . . .
H28B H -0.049907 0.001767 -0.059710 0.052 Uiso 1 1 calc R U . . .
H28C H 0.039507 -0.009375 -0.097100 0.052 Uiso 1 1 calc R U . . .
P2 P -0.15624(5) 0.17684(4) 0.03644(3) 0.03293(18) Uani 1 1 d . . . . .
N12 N -0.04433(19) 0.19677(13) 0.09197(11) 0.0399(7) Uani 1 1 d . . . . .
N22 N -0.19687(17) 0.10533(13) 0.13889(10) 0.0331(6) Uani 1 1 d . . . . .
N32 N -0.22523(16) 0.21499(12) -0.04939(9) 0.0307(6) Uani 1 1 d . . . . .
C12 C -0.0838(2) 0.22616(16) 0.05351(12) 0.0349(7) Uani 1 1 d . . . . .
C22 C -0.0531(2) 0.28982(16) 0.02885(13) 0.0392(8) Uani 1 1 d . . . . .
C32 C 0.0103(2) 0.30151(18) 0.05407(15) 0.0452(8) Uani 1 1 d . . . . .
C42 C 0.0668(3) 0.3546(2) 0.04784(18) 0.0638(12) Uani 1 1 d . . . . .
H42 H 0.065695 0.393916 0.022651 0.077 Uiso 1 1 calc R U . . .
C52 C 0.1231(3) 0.3486(3) 0.0786(2) 0.0810(15) Uani 1 1 d . . . . .
H52 H 0.161999 0.383614 0.074163 0.097 Uiso 1 1 calc R U . . .
C62 C 0.1243(3) 0.2907(3) 0.1171(2) 0.0837(16) Uani 1 1 d . . . . .
H62 H 0.163433 0.288167 0.138404 0.100 Uiso 1 1 calc R U . . .
C72 C 0.0704(3) 0.2386(2) 0.12436(19) 0.0670(13) Uani 1 1 d . . . . .
H72 H 0.071377 0.200207 0.150489 0.080 Uiso 1 1 calc R U . . .
C82 C 0.0135(2) 0.24318(18) 0.09212(15) 0.0460(9) Uani 1 1 d . . . . .
C92 C -0.0780(3) 0.33906(19) -0.01422(15) 0.0523(10) Uani 1 1 d . . . . .
H92A H -0.093911 0.315863 -0.039308 0.078 Uiso 1 1 calc R U . . .
H92B H -0.030606 0.369418 -0.032899 0.078 Uiso 1 1 calc R U . . .
H92C H -0.125652 0.363927 0.001532 0.078 Uiso 1 1 calc R U . . .
C102 C -0.2236(2) 0.12764(17) 0.09371(13) 0.0415(8) Uani 1 1 d . . . . .
C112 C -0.3040(3) 0.1062(3) 0.09783(17) 0.0753(16) Uani 1 1 d . . . . .
C122 C -0.3302(3) 0.0675(2) 0.14956(15) 0.0587(11) Uani 1 1 d . . . . .
C132 C -0.4041(3) 0.0308(3) 0.17837(19) 0.0861(18) Uani 1 1 d . . . . .
H132 H -0.449637 0.028558 0.162589 0.103 Uiso 1 1 calc R U . . .
C142 C -0.4092(3) -0.0014(2) 0.22928(17) 0.0646(12) Uani 1 1 d . . . . .
H142 H -0.458620 -0.026203 0.248865 0.078 Uiso 1 1 calc R U . . .
C152 C -0.3426(3) 0.00175(17) 0.25274(14) 0.0495(9) Uani 1 1 d . . . . .
H152 H -0.347853 -0.020519 0.288283 0.059 Uiso 1 1 calc R U . . .
C162 C -0.2697(2) 0.03630(16) 0.22560(13) 0.0404(8) Uani 1 1 d . . . . .
H162 H -0.224887 0.038124 0.242016 0.048 Uiso 1 1 calc R U . . .
C172 C -0.2628(2) 0.06887(15) 0.17313(13) 0.0368(7) Uani 1 1 d . . . . .
C182 C -0.3544(4) 0.1167(4) 0.0568(2) 0.162(4) Uani 1 1 d . . . . .
H18D H -0.347727 0.162603 0.037979 0.242 Uiso 1 1 calc R U . . .
H18E H -0.413675 0.106543 0.074204 0.242 Uiso 1 1 calc R U . . .
H18F H -0.334476 0.087622 0.031536 0.242 Uiso 1 1 calc R U . . .
C192 C -0.21858(19) 0.22606(16) -0.00086(11) 0.0318(7) Uani 1 1 d . . . . .
C202 C -0.2721(2) 0.27435(18) 0.01739(13) 0.0396(8) Uani 1 1 d . . . . .
C212 C -0.3154(2) 0.29561(19) -0.02269(13) 0.0439(9) Uani 1 1 d . . . . .
C222 C -0.3777(3) 0.3420(2) -0.02926(17) 0.0625(12) Uani 1 1 d . . . . .
H222 H -0.399311 0.367404 -0.003014 0.075 Uiso 1 1 calc R U . . .
C232 C -0.4067(3) 0.3498(3) -0.07416(19) 0.0781(16) Uani 1 1 d . . . . .
H232 H -0.447880 0.381598 -0.079173 0.094 Uiso 1 1 calc R U . . .
C242 C -0.3771(3) 0.3120(2) -0.11283(17) 0.0722(14) Uani 1 1 d . . . . .
H242 H -0.398995 0.318229 -0.143305 0.087 Uiso 1 1 calc R U . . .
C252 C -0.3165(3) 0.2658(2) -0.10744(14) 0.0543(11) Uani 1 1 d . . . . .
H252 H -0.296938 0.239847 -0.133602 0.065 Uiso 1 1 calc R U . . .
C262 C -0.2846(2) 0.25802(17) -0.06244(12) 0.0372(7) Uani 1 1 d . . . . .
C272 C -0.2845(3) 0.2977(2) 0.06817(14) 0.0559(11) Uani 1 1 d . . . . .
H27D H -0.326069 0.269049 0.095800 0.084 Uiso 1 1 calc R U . . .
H27E H -0.304501 0.342911 0.063703 0.084 Uiso 1 1 calc R U . . .
H27F H -0.231219 0.296613 0.078470 0.084 Uiso 1 1 calc R U . . .
C282 C -0.0955(2) 0.12250(17) -0.00242(14) 0.0419(8) Uani 1 1 d . . . . .
H28D H -0.133096 0.091223 -0.009424 0.063 Uiso 1 1 calc R U . . .
H28E H -0.057138 0.098375 0.017056 0.063 Uiso 1 1 calc R U . . .
H28F H -0.063087 0.148269 -0.036073 0.063 Uiso 1 1 calc R U . . .
N15 N 0.1277(2) 0.14559(17) -0.02884(14) 0.0669(10) Uani 1 1 d D . . . .
C15 C 0.1401(3) 0.10091(19) -0.05921(16) 0.0693(13) Uani 1 1 d D . . . .
H15 H 0.108396 0.103217 -0.084945 0.083 Uiso 1 1 calc R U . . .
C25 C 0.1965(3) 0.0514(2) -0.0554(2) 0.0939(18) Uani 1 1 d D . . . .
H25 H 0.203777 0.020148 -0.077892 0.113 Uiso 1 1 calc R U . . .
C35 C 0.2414(4) 0.0483(3) -0.0186(3) 0.119(3) Uani 1 1 d D . . . .
H35 H 0.280631 0.014438 -0.015046 0.143 Uiso 1 1 calc R U . . .
C45 C 0.2309(4) 0.0929(3) 0.0129(2) 0.116(3) Uani 1 1 d D . . . .
H45 H 0.262639 0.091484 0.038509 0.139 Uiso 1 1 calc R U . . .
C55 C 0.1731(3) 0.1401(3) 0.00673(16) 0.0843(17) Uani 1 1 d D . . . .
H55 H 0.164838 0.171227 0.029382 0.101 Uiso 1 1 calc R U . . .
N25 N 0.1452(2) 0.42392(16) -0.09606(13) 0.0626(10) Uani 1 1 d D . . . .
C65 C 0.1017(3) 0.47798(18) -0.08950(13) 0.0642(12) Uani 1 1 d D . . . .
H65 H 0.044195 0.472496 -0.071168 0.077 Uiso 1 1 calc R U . . .
C75 C 0.1343(3) 0.54116(19) -0.10741(15) 0.0629(12) Uani 1 1 d D . . . .
H75 H 0.100361 0.577965 -0.101434 0.076 Uiso 1 1 calc R U . . .
C85 C 0.2166(3) 0.54943(19) -0.13401(15) 0.0593(11) Uani 1 1 d D . . . .
H85 H 0.241099 0.592360 -0.147352 0.071 Uiso 1 1 calc R U . . .
C95 C 0.2638(2) 0.49490(18) -0.14126(14) 0.0541(10) Uani 1 1 d D . . . .
H95 H 0.321486 0.499394 -0.159250 0.065 Uiso 1 1 calc R U . . .
C105 C 0.2259(2) 0.43399(18) -0.12202(14) 0.0561(10) Uani 1 1 d D . . . .
H105 H 0.258820 0.396560 -0.127424 0.067 Uiso 1 1 calc R U . . .
N3A N 0.2806(4) 0.2632(3) -0.0770(3) 0.083(2) Uani 0.783(12) 1 d D U P A 1
C11A C 0.3194(5) 0.2221(4) -0.1058(3) 0.104(3) Uani 0.783(12) 1 d D U P A 1
H11A H 0.292848 0.209606 -0.130571 0.124 Uiso 0.783(12) 1 calc R U P A 1
C12A C 0.3963(6) 0.1955(4) -0.1030(4) 0.139(4) Uani 0.783(12) 1 d D U P A 1
H12A H 0.422333 0.165835 -0.124819 0.167 Uiso 0.783(12) 1 calc R U P A 1
C13A C 0.4321(6) 0.2139(5) -0.0675(5) 0.148(4) Uani 0.783(12) 1 d D U P A 1
H13A H 0.484753 0.196676 -0.063764 0.177 Uiso 0.783(12) 1 calc R U P A 1
C14A C 0.3945(6) 0.2565(5) -0.0372(5) 0.157(5) Uani 0.783(12) 1 d D U P A 1
H14A H 0.420230 0.269806 -0.012383 0.188 Uiso 0.783(12) 1 calc R U P A 1
C15A C 0.3182(5) 0.2800(4) -0.0430(4) 0.119(3) Uani 0.783(12) 1 d D U P A 1
H15A H 0.291275 0.309698 -0.021554 0.143 Uiso 0.783(12) 1 calc R U P A 1
N3B N 0.2858(12) 0.2588(12) -0.0987(9) 0.082(7) Uani 0.217(12) 1 d D U P A 2
C11B C 0.3108(14) 0.2041(11) -0.1150(8) 0.067(6) Uani 0.217(12) 1 d D U P A 2
H11B H 0.271945 0.179291 -0.125235 0.080 Uiso 0.217(12) 1 calc R U P A 2
C12B C 0.3904(15) 0.1809(10) -0.1180(9) 0.086(7) Uani 0.217(12) 1 d D U P A 2
H12B H 0.406296 0.141105 -0.130114 0.103 Uiso 0.217(12) 1 calc R U P A 2
C13B C 0.4453(13) 0.2161(12) -0.1034(11) 0.108(8) Uani 0.217(12) 1 d D U P A 2
H13B H 0.500587 0.201034 -0.104856 0.130 Uiso 0.217(12) 1 calc R U P A 2
C14B C 0.4219(14) 0.2728(12) -0.0866(13) 0.119(9) Uani 0.217(12) 1 d D U P A 2
H14B H 0.460145 0.298319 -0.076449 0.143 Uiso 0.217(12) 1 calc R U P A 2
C15B C 0.3415(15) 0.2921(10) -0.0847(12) 0.101(8) Uani 0.217(12) 1 d D U P A 2
H15B H 0.324628 0.331646 -0.072567 0.122 Uiso 0.217(12) 1 calc R U P A 2
N16 N -0.2987(2) 0.21587(14) 0.25668(13) 0.0525(8) Uani 1 1 d D . . . .
C16 C -0.2496(3) 0.23074(16) 0.20814(14) 0.0569(11) Uani 1 1 d D . . . .
H16 H -0.261652 0.210211 0.181694 0.068 Uiso 1 1 calc R U . . .
C26 C -0.1827(3) 0.27393(18) 0.19391(16) 0.0631(12) Uani 1 1 d D . . . .
H26 H -0.148761 0.283001 0.158643 0.076 Uiso 1 1 calc R U . . .
C36 C -0.1660(3) 0.30370(18) 0.23211(19) 0.0682(13) Uani 1 1 d D . . . .
H36 H -0.120621 0.334634 0.223650 0.082 Uiso 1 1 calc R U . . .
C46 C -0.2153(3) 0.28842(18) 0.28242(16) 0.0576(11) Uani 1 1 d D . . . .
H46 H -0.204170 0.307756 0.309745 0.069 Uiso 1 1 calc R U . . .
C56 C -0.2805(2) 0.24500(18) 0.29269(15) 0.0520(10) Uani 1 1 d D . . . .
H56 H -0.315103 0.235036 0.327742 0.062 Uiso 1 1 calc R U . . .
N26 N -0.5950(3) 0.0535(3) 0.3121(2) 0.112(2) Uani 1 1 d D . . . .
C66 C -0.6286(3) 0.0461(2) 0.2738(2) 0.0966(19) Uani 1 1 d D . . . .
H66 H -0.624530 0.082017 0.244875 0.116 Uiso 1 1 calc R U . . .
C76 C -0.6692(3) -0.0104(3) 0.2727(3) 0.100(2) Uani 1 1 d D . . . .
H76 H -0.693044 -0.013400 0.244086 0.120 Uiso 1 1 calc R U . . .
C86 C -0.6741(4) -0.0611(3) 0.3134(3) 0.117(3) Uani 1 1 d D . . . .
H86 H -0.700961 -0.101277 0.313425 0.141 Uiso 1 1 calc R U . . .
C96 C -0.6413(4) -0.0557(3) 0.3542(3) 0.114(2) Uani 1 1 d D . . . .
H96 H -0.645477 -0.091118 0.383565 0.136 Uiso 1 1 calc R U . . .
C106 C -0.6017(4) 0.0026(4) 0.3522(2) 0.124(3) Uani 1 1 d D . . . .
H106 H -0.577934 0.006719 0.380618 0.148 Uiso 1 1 calc R U . . .
N3C N -0.3938(6) 0.0739(4) 0.3738(3) 0.111(3) Uani 0.739(6) 1 d D U P B 3
C11C C -0.3135(5) 0.0662(3) 0.3642(3) 0.106(3) Uani 0.739(6) 1 d D U P B 3
H11C H -0.279824 0.086887 0.330630 0.127 Uiso 0.739(6) 1 calc R U P B 3
C12C C -0.2750(5) 0.0301(4) 0.3997(4) 0.136(4) Uani 0.739(6) 1 d D U P B 3
H12C H -0.215883 0.025665 0.391006 0.163 Uiso 0.739(6) 1 calc R U P B 3
C13C C -0.3216(6) 0.0010(4) 0.4468(4) 0.145(5) Uani 0.739(6) 1 d D U P B 3
H13C H -0.295581 -0.024481 0.472061 0.174 Uiso 0.739(6) 1 calc R U P B 3
C14C C -0.4061(6) 0.0074(5) 0.4590(4) 0.159(5) Uani 0.739(6) 1 d D U P B 3
H14C H -0.440459 -0.012884 0.492470 0.190 Uiso 0.739(6) 1 calc R U P B 3
C15C C -0.4394(5) 0.0447(4) 0.4208(4) 0.146(4) Uani 0.739(6) 1 d D U P B 3
H15C H -0.498347 0.049895 0.428345 0.176 Uiso 0.739(6) 1 calc R U P B 3
N3D N -0.4068(11) 0.0609(9) 0.3763(6) 0.096(7) Uani 0.261(6) 1 d D U P B 4
C11D C -0.3804(10) 0.0965(7) 0.4054(7) 0.083(5) Uani 0.261(6) 1 d D U P B 4
H11D H -0.382323 0.143046 0.395689 0.099 Uiso 0.261(6) 1 calc R U P B 4
C12D C -0.3503(11) 0.0707(8) 0.4489(7) 0.104(6) Uani 0.261(6) 1 d D U P B 4
H12D H -0.331715 0.098523 0.468569 0.125 Uiso 0.261(6) 1 calc R U P B 4
C13D C -0.3480(11) 0.0049(8) 0.4626(6) 0.077(5) Uani 0.261(6) 1 d D U P B 4
H13D H -0.328369 -0.014764 0.492729 0.093 Uiso 0.261(6) 1 calc R U P B 4
C14D C -0.3740(11) -0.0335(7) 0.4331(7) 0.103(6) Uani 0.261(6) 1 d D U P B 4
H14D H -0.371544 -0.080097 0.441706 0.123 Uiso 0.261(6) 1 calc R U P B 4
C15D C -0.4035(11) -0.0036(9) 0.3912(6) 0.093(6) Uani 0.261(6) 1 d D U P B 4
H15D H -0.423043 -0.030626 0.371374 0.112 Uiso 0.261(6) 1 calc R U P B 4
N4C N -0.5179(6) 0.1948(5) 0.1960(4) 0.089(3) Uani 0.573(14) 1 d D U P B 5
C16C C -0.4825(7) 0.1954(4) 0.1450(4) 0.106(4) Uani 0.573(14) 1 d D U P B 5
H16C H -0.428529 0.177176 0.136586 0.127 Uiso 0.573(14) 1 calc R U P B 5
C17C C -0.5181(8) 0.2203(5) 0.1035(4) 0.106(4) Uani 0.573(14) 1 d D U P B 5
H17C H -0.489631 0.219612 0.067863 0.127 Uiso 0.573(14) 1 calc R U P B 5
C18C C -0.5946(8) 0.2456(6) 0.1157(5) 0.139(5) Uani 0.573(14) 1 d D U P B 5
H18G H -0.621277 0.262778 0.088150 0.167 Uiso 0.573(14) 1 calc R U P B 5
C19C C -0.6343(7) 0.2472(8) 0.1664(5) 0.139(5) Uani 0.573(14) 1 d D U P B 5
H19C H -0.688372 0.265257 0.175259 0.167 Uiso 0.573(14) 1 calc R U P B 5
C20C C -0.5928(6) 0.2214(7) 0.2045(4) 0.117(5) Uani 0.573(14) 1 d D U P B 5
H20C H -0.620373 0.222646 0.240195 0.141 Uiso 0.573(14) 1 calc R U P B 5
N4D N -0.5406(7) 0.2164(6) 0.2114(5) 0.087(4) Uani 0.427(14) 1 d D U P B 6
C16D C -0.5942(8) 0.2646(8) 0.2168(5) 0.108(5) Uani 0.427(14) 1 d D U P B 6
H16D H -0.604062 0.280661 0.248869 0.130 Uiso 0.427(14) 1 calc R U P B 6
C17D C -0.6370(8) 0.2934(8) 0.1800(6) 0.128(6) Uani 0.427(14) 1 d D U P B 6
H17D H -0.674369 0.328098 0.186537 0.153 Uiso 0.427(14) 1 calc R U P B 6
C18D C -0.6242(10) 0.2710(8) 0.1344(6) 0.130(6) Uani 0.427(14) 1 d D U P B 6
H18H H -0.653467 0.289106 0.108433 0.156 Uiso 0.427(14) 1 calc R U P B 6
C19D C -0.5691(12) 0.2222(7) 0.1259(6) 0.114(6) Uani 0.427(14) 1 d D U P B 6
H19D H -0.557635 0.206282 0.093735 0.136 Uiso 0.427(14) 1 calc R U P B 6
C20D C -0.5304(11) 0.1966(7) 0.1654(6) 0.119(6) Uani 0.427(14) 1 d D U P B 6
H20D H -0.493069 0.161743 0.159513 0.142 Uiso 0.427(14) 1 calc R U P B 6
Cu3 Cu 0.33948(2) 0.64997(2) 0.40718(2) 0.02875(9) Uani 1 1 d . . . . .
Cu4 Cu 0.59183(3) 0.38917(2) 0.34439(2) 0.03615(10) Uani 1 1 d . . . . .
K3 K 0.20682(7) 0.61258(5) 0.30255(4) 0.0697(3) Uani 1 1 d . . . . .
K4 K 0.33150(8) 0.29441(6) 0.45910(5) 0.0827(4) Uani 1 1 d . . . . .
P3 P 0.45004(5) 0.53062(4) 0.34433(3) 0.02785(16) Uani 1 1 d . . . . .
N13 N 0.29474(16) 0.56850(12) 0.39458(10) 0.0311(6) Uani 1 1 d . . . . .
N23 N 0.45034(16) 0.65911(12) 0.35483(10) 0.0337(6) Uani 1 1 d . . . . .
N33 N 0.53422(16) 0.43505(12) 0.29386(9) 0.0294(5) Uani 1 1 d . . . . .
C13 C 0.33822(19) 0.52358(15) 0.36645(12) 0.0310(6) Uani 1 1 d . . . . .
C23 C 0.2871(2) 0.47289(16) 0.36256(13) 0.0367(7) Uani 1 1 d . . . . .
C33 C 0.2050(2) 0.48779(16) 0.38931(13) 0.0386(7) Uani 1 1 d . . . . .
C43 C 0.1252(3) 0.4596(2) 0.39712(17) 0.0556(10) Uani 1 1 d . . . . .
H43 H 0.118815 0.420708 0.384329 0.067 Uiso 1 1 calc R U . . .
C53 C 0.0570(3) 0.4884(3) 0.4232(2) 0.0753(15) Uani 1 1 d . . . . .
H53 H 0.002804 0.469617 0.428359 0.090 Uiso 1 1 calc R U . . .
C63 C 0.0655(3) 0.5455(3) 0.4426(2) 0.0745(14) Uani 1 1 d . . . . .
H63 H 0.016680 0.564211 0.460998 0.089 Uiso 1 1 calc R U . . .
C73 C 0.1421(2) 0.5752(2) 0.43574(16) 0.0495(9) Uani 1 1 d . . . . .
H73 H 0.146968 0.613979 0.448932 0.059 Uiso 1 1 calc R U . . .
C83 C 0.2130(2) 0.54613(16) 0.40853(13) 0.0360(7) Uani 1 1 d . . . . .
C93 C 0.3083(3) 0.41363(18) 0.33741(17) 0.0528(10) Uani 1 1 d . . . . .
H93A H 0.311265 0.425985 0.299428 0.079 Uiso 1 1 calc R U . . .
H93B H 0.264799 0.379202 0.353943 0.079 Uiso 1 1 calc R U . . .
H93C H 0.362533 0.397086 0.342490 0.079 Uiso 1 1 calc R U . . .
C103 C 0.48767(19) 0.61374(15) 0.32475(12) 0.0316(7) Uani 1 1 d . . . . .
C113 C 0.5566(2) 0.63989(16) 0.28403(13) 0.0372(7) Uani 1 1 d . . . . .
C123 C 0.5627(2) 0.70627(16) 0.28858(14) 0.0389(8) Uani 1 1 d . . . . .
C133 C 0.6160(2) 0.75995(18) 0.25921(15) 0.0469(9) Uani 1 1 d . . . . .
H133 H 0.660310 0.754260 0.229963 0.056 Uiso 1 1 calc R U . . .
C143 C 0.6036(2) 0.82004(19) 0.27292(17) 0.0551(10) Uani 1 1 d . . . . .
H143 H 0.640243 0.856018 0.253519 0.066 Uiso 1 1 calc R U . . .
C153 C 0.5371(3) 0.82946(19) 0.31558(17) 0.0544(10) Uani 1 1 d . . . . .
H153 H 0.529038 0.872037 0.323959 0.065 Uiso 1 1 calc R U . . .
C163 C 0.4839(2) 0.77864(17) 0.34521(16) 0.0484(9) Uani 1 1 d . . . . .
H163 H 0.439606 0.785511 0.374048 0.058 Uiso 1 1 calc R U . . .
C173 C 0.4964(2) 0.71604(15) 0.33200(13) 0.0353(7) Uani 1 1 d . . . . .
C183 C 0.6159(2) 0.60896(19) 0.24289(16) 0.0556(11) Uani 1 1 d . . . . .
H18I H 0.606868 0.561077 0.251723 0.083 Uiso 1 1 calc R U . . .
H18J H 0.673878 0.619688 0.242236 0.083 Uiso 1 1 calc R U . . .
H18K H 0.605493 0.626037 0.207983 0.083 Uiso 1 1 calc R U . . .
C193 C 0.48287(19) 0.48909(14) 0.29119(12) 0.0295(6) Uani 1 1 d . . . . .
C203 C 0.4588(2) 0.50487(17) 0.24361(13) 0.0394(8) Uani 1 1 d . . . . .
C213 C 0.4963(2) 0.45696(17) 0.21428(13) 0.0384(8) Uani 1 1 d . . . . .
C223 C 0.4968(3) 0.4449(2) 0.16389(14) 0.0537(10) Uani 1 1 d . . . . .
H223 H 0.467380 0.472398 0.141667 0.064 Uiso 1 1 calc R U . . .
C233 C 0.5404(3) 0.3929(2) 0.14768(15) 0.0618(12) Uani 1 1 d . . . . .
H233 H 0.540986 0.384121 0.113781 0.074 Uiso 1 1 calc R U . . .
C243 C 0.5843(3) 0.3520(2) 0.17982(15) 0.0542(10) Uani 1 1 d . . . . .
H243 H 0.613273 0.315850 0.167330 0.065 Uiso 1 1 calc R U . . .
C253 C 0.5866(2) 0.36264(17) 0.22866(13) 0.0420(8) Uani 1 1 d . . . . .
H253 H 0.617324 0.335010 0.249901 0.050 Uiso 1 1 calc R U . . .
C263 C 0.5417(2) 0.41609(16) 0.24641(12) 0.0328(7) Uani 1 1 d . . . . .
C273 C 0.4047(3) 0.5602(2) 0.22633(16) 0.0606(12) Uani 1 1 d . . . . .
H27G H 0.350269 0.542218 0.226115 0.091 Uiso 1 1 calc R U . . .
H27H H 0.432271 0.583720 0.190625 0.091 Uiso 1 1 calc R U . . .
H27I H 0.396346 0.590661 0.251006 0.091 Uiso 1 1 calc R U . . .
C283 C 0.4909(2) 0.49184(15) 0.39914(12) 0.0331(7) Uani 1 1 d . . . . .
H28G H 0.469956 0.446130 0.410946 0.050 Uiso 1 1 calc R U . . .
H28H H 0.472902 0.515587 0.428325 0.050 Uiso 1 1 calc R U . . .
H28I H 0.552324 0.492596 0.388097 0.050 Uiso 1 1 calc R U . . .
P4 P 0.65461(6) 0.32673(4) 0.45915(3) 0.0366(2) Uani 1 1 d . . . . .
N14 N 0.71034(15) 0.28679(12) 0.54993(9) 0.0269(5) Uani 1 1 d . . . . .
N24 N 0.70041(18) 0.40298(13) 0.35974(10) 0.0362(6) Uani 1 1 d . . . . .
N34 N 0.55680(18) 0.30322(13) 0.39444(10) 0.0370(6) Uani 1 1 d . . . . .
C14 C 0.7073(2) 0.27445(16) 0.50117(12) 0.0355(7) Uani 1 1 d . . . . .
C24 C 0.7539(2) 0.22061(18) 0.48797(13) 0.0450(9) Uani 1 1 d . . . . .
C34 C 0.7884(2) 0.19703(17) 0.53158(13) 0.0384(8) Uani 1 1 d . . . . .
C44 C 0.8414(3) 0.14524(19) 0.54397(16) 0.0527(10) Uani 1 1 d . . . . .
H44 H 0.860691 0.116320 0.520100 0.063 Uiso 1 1 calc R U . . .
C54 C 0.8649(3) 0.1370(2) 0.59071(17) 0.0585(11) Uani 1 1 d . . . . .
H54 H 0.900351 0.101847 0.599168 0.070 Uiso 1 1 calc R U . . .
C64 C 0.8380(3) 0.17885(19) 0.62609(16) 0.0532(10) Uani 1 1 d . . . . .
H64 H 0.856460 0.172298 0.657880 0.064 Uiso 1 1 calc R U . . .
C74 C 0.7848(2) 0.22997(17) 0.61606(13) 0.0402(8) Uani 1 1 d . . . . .
H74 H 0.765648 0.257894 0.640751 0.048 Uiso 1 1 calc R U . . .
C84 C 0.76030(19) 0.23910(15) 0.56812(12) 0.0297(6) Uani 1 1 d . . . . .
C94 C 0.7684(4) 0.1949(3) 0.43775(17) 0.0845(18) Uani 1 1 d . . . . .
H94A H 0.715834 0.195211 0.426660 0.127 Uiso 1 1 calc R U . . .
H94B H 0.788355 0.149776 0.443635 0.127 Uiso 1 1 calc R U . . .
H94C H 0.810608 0.222870 0.410018 0.127 Uiso 1 1 calc R U . . .
C104 C 0.7289(2) 0.37032(17) 0.40261(12) 0.0381(8) Uani 1 1 d . . . . .
C114 C 0.8144(2) 0.38046(19) 0.39599(14) 0.0464(9) Uani 1 1 d . . . . .
C124 C 0.8413(2) 0.42196(18) 0.34543(14) 0.0452(8) Uani 1 1 d . . . . .
C134 C 0.9194(3) 0.4497(2) 0.31463(18) 0.0625(11) Uani 1 1 d . . . . .
H134 H 0.968370 0.442360 0.327619 0.075 Uiso 1 1 calc R U . . .
C144 C 0.9232(3) 0.4875(2) 0.26552(18) 0.0676(12) Uani 1 1 d . . . . .
H144 H 0.975449 0.507010 0.244678 0.081 Uiso 1 1 calc R U . . .
C154 C 0.8521(3) 0.49808(19) 0.24545(16) 0.0554(10) Uani 1 1 d . . . . .
H154 H 0.857235 0.523899 0.211001 0.066 Uiso 1 1 calc R U . . .
C164 C 0.7754(3) 0.47219(17) 0.27414(14) 0.0435(8) Uani 1 1 d . . . . .
H164 H 0.727446 0.479714 0.260128 0.052 Uiso 1 1 calc R U . . .
C174 C 0.7692(2) 0.43417(16) 0.32489(13) 0.0380(8) Uani 1 1 d . . . . .
C184 C 0.8709(3) 0.3565(3) 0.43232(18) 0.0767(15) Uani 1 1 d . . . . .
H18L H 0.845315 0.365240 0.467699 0.115 Uiso 1 1 calc R U . . .
H18M H 0.925381 0.379733 0.418322 0.115 Uiso 1 1 calc R U . . .
H18N H 0.878615 0.309133 0.434546 0.115 Uiso 1 1 calc R U . . .
C194 C 0.5803(2) 0.27999(18) 0.44090(13) 0.0407(8) Uani 1 1 d . . . . .
C204 C 0.5353(3) 0.2227(2) 0.47046(17) 0.0606(11) Uani 1 1 d . . . . .
C214 C 0.4815(3) 0.2091(2) 0.43983(17) 0.0567(10) Uani 1 1 d . . . . .
C224 C 0.4181(3) 0.1607(2) 0.4475(2) 0.0765(14) Uani 1 1 d . . . . .
H224 H 0.406408 0.127171 0.478567 0.092 Uiso 1 1 calc R U . . .
C234 C 0.3742(3) 0.1623(2) 0.4105(2) 0.0753(14) Uani 1 1 d . . . . .
H234 H 0.331310 0.129932 0.415781 0.090 Uiso 1 1 calc R U . . .
C244 C 0.3913(3) 0.2114(2) 0.36401(19) 0.0665(12) Uani 1 1 d . . . . .
H244 H 0.359969 0.211288 0.338357 0.080 Uiso 1 1 calc R U . . .
C254 C 0.4521(3) 0.2594(2) 0.35502(16) 0.0510(9) Uani 1 1 d . . . . .
H254 H 0.463295 0.292089 0.323458 0.061 Uiso 1 1 calc R U . . .
C264 C 0.4976(2) 0.25923(17) 0.39352(14) 0.0413(8) Uani 1 1 d . . . . .
C274 C 0.5401(4) 0.1812(3) 0.5233(2) 0.106(2) Uani 1 1 d . . . . .
H27J H 0.590397 0.154650 0.518430 0.158 Uiso 1 1 calc R U . . .
H27K H 0.490232 0.152171 0.537510 0.158 Uiso 1 1 calc R U . . .
H27L H 0.542703 0.210053 0.548049 0.158 Uiso 1 1 calc R U . . .
C284 C 0.5979(2) 0.38558(18) 0.49485(14) 0.0473(9) Uani 1 1 d . . . . .
H28J H 0.560755 0.362386 0.527920 0.071 Uiso 1 1 calc R U . . .
H28K H 0.564376 0.412329 0.473145 0.071 Uiso 1 1 calc R U . . .
H28L H 0.637543 0.414167 0.502957 0.071 Uiso 1 1 calc R U . . .
N17 N 0.2856(2) 0.73169(15) 0.25320(11) 0.0551(8) Uani 1 1 d D . . . .
C17 C 0.2430(2) 0.78238(18) 0.23389(11) 0.0535(10) Uani 1 1 d D . . . .
H17 H 0.185076 0.775597 0.236711 0.064 Uiso 1 1 calc R U . . .
C27 C 0.2782(2) 0.84352(19) 0.21027(12) 0.0528(10) Uani 1 1 d D . . . .
H27 H 0.245353 0.878175 0.197306 0.063 Uiso 1 1 calc R U . . .
C37 C 0.3612(2) 0.85325(19) 0.20588(15) 0.0576(10) Uani 1 1 d D . . . .
H37 H 0.387679 0.894842 0.189216 0.069 Uiso 1 1 calc R U . . .
C47 C 0.4060(3) 0.8025(2) 0.22571(16) 0.0605(11) Uani 1 1 d D . . . .
H47 H 0.463865 0.808413 0.223695 0.073 Uiso 1 1 calc R U . . .
C57 C 0.3660(3) 0.74352(19) 0.24840(15) 0.0594(11) Uani 1 1 d D . . . .
H57 H 0.397939 0.708428 0.261685 0.071 Uiso 1 1 calc R U . . .
N27 N 0.0499(2) 0.6681(2) 0.30739(17) 0.0794(12) Uani 1 1 d D . . . .
C67 C -0.0048(4) 0.6192(3) 0.3188(2) 0.119(3) Uani 1 1 d D . . . .
H67 H 0.016024 0.575976 0.319201 0.143 Uiso 1 1 calc R U . . .
C77 C -0.0894(4) 0.6260(3) 0.3300(3) 0.135(3) Uani 1 1 d D . . . .
H77 H -0.125940 0.588620 0.337739 0.162 Uiso 1 1 calc R U . . .
C87 C -0.1203(3) 0.6864(3) 0.3299(3) 0.117(2) Uani 1 1 d D . . . .
H87 H -0.179081 0.692488 0.338314 0.140 Uiso 1 1 calc R U . . .
C97 C -0.0665(4) 0.7382(3) 0.3176(3) 0.121(3) Uani 1 1 d D . . . .
H97 H -0.086286 0.781819 0.316039 0.145 Uiso 1 1 calc R U . . .
C107 C 0.0173(3) 0.7266(3) 0.3076(3) 0.115(2) Uani 1 1 d D . . . .
H107 H 0.054741 0.763296 0.300255 0.138 Uiso 1 1 calc R U . . .
N3E N 0.1890(12) 0.5458(11) 0.2275(6) 0.075(6) Uani 0.325(18) 1 d D U P C 7
C11E C 0.1951(10) 0.5909(8) 0.1843(7) 0.062(4) Uani 0.325(18) 1 d D U P C 7
H11E H 0.201066 0.635640 0.186723 0.075 Uiso 0.325(18) 1 calc R U P C 7
C12E C 0.1935(12) 0.5775(7) 0.1359(6) 0.078(5) Uani 0.325(18) 1 d D U P C 7
H12E H 0.198254 0.611424 0.105490 0.093 Uiso 0.325(18) 1 calc R U P C 7
C13E C 0.1848(17) 0.5135(8) 0.1339(7) 0.113(7) Uani 0.325(18) 1 d D U P C 7
H13E H 0.182997 0.502026 0.101225 0.136 Uiso 0.325(18) 1 calc R U P C 7
C14E C 0.1787(18) 0.4655(7) 0.1772(8) 0.118(7) Uani 0.325(18) 1 d D U P C 7
H14E H 0.172989 0.420523 0.175421 0.142 Uiso 0.325(18) 1 calc R U P C 7
C15E C 0.1809(14) 0.4836(10) 0.2236(7) 0.088(6) Uani 0.325(18) 1 d D U P C 7
H15E H 0.176416 0.450216 0.254399 0.106 Uiso 0.325(18) 1 calc R U P C 7
N3F N 0.1718(6) 0.5440(5) 0.2276(3) 0.065(2) Uani 0.675(18) 1 d D U P C 8
C11F C 0.1694(7) 0.5831(5) 0.1828(4) 0.088(3) Uani 0.675(18) 1 d D U P C 8
H11F H 0.183671 0.628273 0.178711 0.106 Uiso 0.675(18) 1 calc R U P C 8
C12F C 0.1477(9) 0.5632(6) 0.1410(4) 0.109(4) Uani 0.675(18) 1 d D U P C 8
H12F H 0.147212 0.593293 0.109095 0.131 Uiso 0.675(18) 1 calc R U P C 8
C13F C 0.1274(9) 0.4990(6) 0.1478(4) 0.124(4) Uani 0.675(18) 1 d D U P C 8
H13F H 0.111284 0.483185 0.120294 0.149 Uiso 0.675(18) 1 calc R U P C 8
C14F C 0.1295(8) 0.4568(5) 0.1930(5) 0.120(4) Uani 0.675(18) 1 d D U P C 8
H14F H 0.115881 0.411387 0.197652 0.144 Uiso 0.675(18) 1 calc R U P C 8
C15F C 0.1520(6) 0.4815(5) 0.2320(4) 0.091(3) Uani 0.675(18) 1 d D U P C 8
H15F H 0.153346 0.451949 0.264033 0.109 Uiso 0.675(18) 1 calc R U P C 8
N18 N 0.3475(2) 0.39004(17) 0.51476(15) 0.0701(11) Uani 1 1 d D . . . .
C18 C 0.2967(3) 0.4401(2) 0.5163(2) 0.0790(15) Uani 1 1 d D . . . .
H18 H 0.278218 0.459015 0.485605 0.095 Uiso 1 1 calc R U . . .
C28 C 0.2696(3) 0.4658(2) 0.5619(3) 0.121(3) Uani 1 1 d D . . . .
H28 H 0.233168 0.501997 0.563005 0.145 Uiso 1 1 calc R U . . .
C38 C 0.2975(4) 0.4369(3) 0.6049(3) 0.115(3) Uani 1 1 d D . . . .
H38 H 0.279794 0.452642 0.637024 0.138 Uiso 1 1 calc R U . . .
C48 C 0.3490(4) 0.3871(3) 0.6021(2) 0.108(2) Uani 1 1 d D . . . .
H48 H 0.369516 0.367591 0.631950 0.129 Uiso 1 1 calc R U . . .
C58 C 0.3719(3) 0.3646(2) 0.5573(2) 0.0821(17) Uani 1 1 d D . . . .
H58 H 0.407873 0.328106 0.556160 0.099 Uiso 1 1 calc R U . . .
N28 N 0.2693(3) 0.20395(19) 0.55938(16) 0.0844(13) Uani 1 1 d D . . . .
C68 C 0.2914(3) 0.1916(2) 0.60482(19) 0.0816(15) Uani 1 1 d D . . . .
H68 H 0.338059 0.215482 0.607703 0.098 Uiso 1 1 calc R U . . .
C78 C 0.2507(3) 0.1462(2) 0.64807(18) 0.0865(16) Uani 1 1 d D . . . .
H78 H 0.269100 0.138890 0.679907 0.104 Uiso 1 1 calc R U . . .
C88 C 0.1840(3) 0.1119(2) 0.64457(19) 0.0946(18) Uani 1 1 d D . . . .
H88 H 0.154569 0.080369 0.674026 0.114 Uiso 1 1 calc R U . . .
C98 C 0.1597(4) 0.1233(3) 0.5986(2) 0.100(2) Uani 1 1 d D . . . .
H98 H 0.112981 0.099986 0.595090 0.120 Uiso 1 1 calc R U . . .
C108 C 0.2040(4) 0.1691(2) 0.5572(2) 0.0984(19) Uani 1 1 d D . . . .
H108 H 0.186950 0.176435 0.524874 0.118 Uiso 1 1 calc R U . . .
N38 N 0.1657(3) 0.3049(3) 0.4698(3) 0.126(2) Uani 1 1 d D . . . .
C118 C 0.1206(5) 0.2752(3) 0.4465(3) 0.130(3) Uani 1 1 d D . . . .
H118 H 0.147099 0.263757 0.413559 0.156 Uiso 1 1 calc R U . . .
C128 C 0.0351(5) 0.2593(3) 0.4677(3) 0.145(3) Uani 1 1 d D . . . .
H128 H 0.004219 0.237817 0.449607 0.174 Uiso 1 1 calc R U . . .
C138 C -0.0016(4) 0.2753(3) 0.5140(3) 0.123(3) Uani 1 1 d D . . . .
H138 H -0.059352 0.264807 0.529318 0.147 Uiso 1 1 calc R U . . .
C148 C 0.0421(3) 0.3063(3) 0.5397(3) 0.113(2) Uani 1 1 d D . . . .
H148 H 0.016291 0.318051 0.572661 0.136 Uiso 1 1 calc R U . . .
C158 C 0.1249(3) 0.3200(3) 0.5162(3) 0.127(3) Uani 1 1 d D . . . .
H158 H 0.155992 0.341803 0.533930 0.152 Uiso 1 1 calc R U . . .
N1G N 0.1161(15) 0.1925(9) 0.2645(9) 0.187(8) Uani 0.46(3) 1 d D U P D 9
C1G C 0.1843(14) 0.1928(12) 0.2821(9) 0.179(9) Uani 0.46(3) 1 d D U P D 9
H1G H 0.217622 0.154702 0.283716 0.214 Uiso 0.46(3) 1 calc R U P D 9
C2G C 0.2083(12) 0.2470(14) 0.2981(9) 0.192(9) Uani 0.46(3) 1 d D U P D 9
H2G H 0.257510 0.246582 0.310766 0.230 Uiso 0.46(3) 1 calc R U P D 9
C3G C 0.1609(15) 0.3004(10) 0.2955(9) 0.152(8) Uani 0.46(3) 1 d D U P D 9
H3G H 0.177457 0.338121 0.306270 0.182 Uiso 0.46(3) 1 calc R U P D 9
C4G C 0.0906(16) 0.3024(8) 0.2781(10) 0.132(7) Uani 0.46(3) 1 d D U P D 9
H4G H 0.056651 0.340048 0.276734 0.158 Uiso 0.46(3) 1 calc R U P D 9
C5G C 0.0709(14) 0.2468(9) 0.2626(10) 0.145(7) Uani 0.46(3) 1 d D U P D 9
H5G H 0.022016 0.246889 0.249602 0.174 Uiso 0.46(3) 1 calc R U P D 9
N1H N 0.0953(9) 0.2039(6) 0.2739(5) 0.119(5) Uani 0.54(3) 1 d D U P D 10
C1H C 0.1713(8) 0.2153(8) 0.2786(6) 0.116(5) Uani 0.54(3) 1 d D U P D 10
H1H H 0.214164 0.185191 0.269377 0.139 Uiso 0.54(3) 1 calc R U P D 10
C2H C 0.1900(9) 0.2696(8) 0.2965(6) 0.127(6) Uani 0.54(3) 1 d D U P D 10
H2H H 0.245187 0.277054 0.299584 0.152 Uiso 0.54(3) 1 calc R U P D 10
C3H C 0.1293(10) 0.3117(6) 0.3096(6) 0.111(5) Uani 0.54(3) 1 d D U P D 10
H3H H 0.141907 0.349192 0.322302 0.133 Uiso 0.54(3) 1 calc R U P D 10
C4H C 0.0513(10) 0.3023(6) 0.3053(8) 0.120(5) Uani 0.54(3) 1 d D U P D 10
H4H H 0.008236 0.332329 0.314501 0.144 Uiso 0.54(3) 1 calc R U P D 10
C5H C 0.0367(9) 0.2477(6) 0.2872(7) 0.111(5) Uani 0.54(3) 1 d D U P D 10
H5H H -0.018246 0.240133 0.283771 0.133 Uiso 0.54(3) 1 calc R U P D 10
N2G N 0.1803(8) 0.0683(7) 0.4109(5) 0.143(6) Uani 0.493(10) 1 d D U P E 11
C6G C 0.1003(9) 0.0733(7) 0.4136(5) 0.143(6) Uani 0.493(10) 1 d D U P E 11
H6G H 0.083253 0.092441 0.382367 0.172 Uiso 0.493(10) 1 calc R U P E 11
C7G C 0.0393(8) 0.0520(8) 0.4595(6) 0.163(7) Uani 0.493(10) 1 d D U P E 11
H7G H -0.018490 0.056072 0.460003 0.195 Uiso 0.493(10) 1 calc R U P E 11
C8G C 0.0635(8) 0.0257(7) 0.5032(5) 0.142(6) Uani 0.493(10) 1 d D U P E 11
H8G H 0.022596 0.011434 0.535527 0.171 Uiso 0.493(10) 1 calc R U P E 11
C9G C 0.1459(8) 0.0190(7) 0.5018(5) 0.124(5) Uani 0.493(10) 1 d D U P E 11
H9G H 0.163735 -0.000576 0.532617 0.149 Uiso 0.493(10) 1 calc R U P E 11
C10G C 0.2023(8) 0.0412(7) 0.4551(5) 0.135(6) Uani 0.493(10) 1 d D U P E 11
H10G H 0.260355 0.037256 0.453927 0.162 Uiso 0.493(10) 1 calc R U P E 11
N2H N 0.1851(8) 0.0348(7) 0.4105(6) 0.148(5) Uani 0.507(10) 1 d D U P E 12
C6H C 0.1392(9) 0.0820(7) 0.3922(5) 0.148(6) Uani 0.507(10) 1 d D U P E 12
H6H H 0.143163 0.091741 0.355215 0.178 Uiso 0.507(10) 1 calc R U P E 12
C7H C 0.0859(8) 0.1179(6) 0.4238(6) 0.139(6) Uani 0.507(10) 1 d D U P E 12
H7H H 0.053741 0.152074 0.409450 0.167 Uiso 0.507(10) 1 calc R U P E 12
C8H C 0.0814(8) 0.1026(7) 0.4758(6) 0.140(6) Uani 0.507(10) 1 d D U P E 12
H8H H 0.044497 0.125922 0.499076 0.168 Uiso 0.507(10) 1 calc R U P E 12
C9H C 0.1280(10) 0.0552(7) 0.4957(5) 0.144(6) Uani 0.507(10) 1 d D U P E 12
H9H H 0.124929 0.045358 0.532605 0.173 Uiso 0.507(10) 1 calc R U P E 12
C10H C 0.1800(9) 0.0211(6) 0.4620(7) 0.134(6) Uani 0.507(10) 1 d D U P E 12
H10H H 0.212910 -0.012920 0.475855 0.161 Uiso 0.507(10) 1 calc R U P E 12
N3G N 0.6876(6) 0.5104(4) 0.0142(3) 0.120(3) Uani 0.607(6) 1 d D U P F 13
C11G C 0.7020(5) 0.4925(4) -0.0321(3) 0.109(3) Uani 0.607(6) 1 d D U P F 13
H11G H 0.730070 0.452596 -0.036000 0.130 Uiso 0.607(6) 1 calc R U P F 13
C12G C 0.6782(5) 0.5291(4) -0.0750(3) 0.097(3) Uani 0.607(6) 1 d D U P F 13
H12G H 0.689389 0.514904 -0.107910 0.116 Uiso 0.607(6) 1 calc R U P F 13
C13G C 0.6384(6) 0.5859(5) -0.0689(4) 0.134(5) Uani 0.607(6) 1 d D U P F 13
H13G H 0.621255 0.611923 -0.097922 0.160 Uiso 0.607(6) 1 calc R U P F 13
C14G C 0.6229(6) 0.6060(4) -0.0225(4) 0.107(3) Uani 0.607(6) 1 d D U P F 13
H14G H 0.595679 0.646230 -0.018226 0.129 Uiso 0.607(6) 1 calc R U P F 13
C15G C 0.6473(6) 0.5670(5) 0.0179(4) 0.123(4) Uani 0.607(6) 1 d D U P F 13
H15G H 0.635141 0.580450 0.051110 0.147 Uiso 0.607(6) 1 calc R U P F 13
N3H N 0.6958(7) 0.5696(7) -0.0492(5) 0.135(5) Uani 0.393(6) 1 d D U P F 14
C11H C 0.6273(7) 0.5605(6) -0.0643(4) 0.117(6) Uani 0.393(6) 1 d D U P F 14
H11H H 0.627984 0.575360 -0.100652 0.140 Uiso 0.393(6) 1 calc R U P F 14
C12H C 0.5552(6) 0.5311(5) -0.0311(4) 0.063(3) Uani 0.393(6) 1 d D U P F 14
H12H H 0.507179 0.525514 -0.043814 0.076 Uiso 0.393(6) 1 calc R U P F 14
C13H C 0.5545(6) 0.5106(5) 0.0199(3) 0.070(3) Uani 0.393(6) 1 d D U P F 14
H13H H 0.505127 0.490365 0.044078 0.084 Uiso 0.393(6) 1 calc R U P F 14
C14H C 0.6230(6) 0.5182(6) 0.0374(4) 0.081(4) Uani 0.393(6) 1 d D U P F 14
H14H H 0.623056 0.502936 0.073548 0.097 Uiso 0.393(6) 1 calc R U P F 14
C15H C 0.6927(7) 0.5486(7) 0.0016(5) 0.104(5) Uani 0.393(6) 1 d D U P F 14
H15H H 0.741014 0.554812 0.013851 0.125 Uiso 0.393(6) 1 calc R U P F 14


_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
Cu1 N32 1.926(3) . ?
Cu1 N21 1.960(3) . ?
Cu1 N11 2.000(3) . ?
Cu2 N31 1.933(2) 2 ?
Cu2 N12 1.976(3) . ?
Cu2 N22 2.007(3) . ?
K1 N15 2.813(4) . ?
K1 N3A 2.831(6) . ?
K1 N3B 2.906(19) . ?
K1 N25 2.980(3) . ?
K1 C61 3.139(6) . ?
K1 C51 3.156(5) . ?
K1 C22 3.225(4) . ?
K1 C32 3.345(4) . ?
K1 C71 3.466(5) . ?
K1 C55 3.484(5) . ?
K1 C41 3.503(5) . ?
K2 N4C 2.837(8) . ?
K2 N16 2.838(4) . ?
K2 N26 2.874(5) . ?
K2 N3C 2.885(7) . ?
K2 N3D 2.926(15) . ?
K2 N4D 2.940(11) . ?
K2 C152 3.329(4) . ?
K2 C142 3.358(5) . ?
P1 C191 1.770(3) . ?
P1 C101 1.781(3) . ?
P1 C11 1.782(3) . ?
P1 C281 1.801(3) . ?
N11 C81 1.366(4) . ?
N11 C11 1.380(4) . ?
N21 C171 1.372(4) . ?
N21 C101 1.382(4) . ?
N31 C261 1.372(4) . ?
N31 C191 1.385(4) . ?
C11 C21 1.395(4) . ?
C21 C31 1.414(5) . ?
C21 C91 1.505(5) . ?
C31 C41 1.407(5) . ?
C31 C81 1.419(5) . ?
C41 C51 1.364(6) . ?
C41 H41 0.9500 . ?
C51 C61 1.400(6) . ?
C51 H51 0.9500 . ?
C61 C71 1.372(6) . ?
C61 H61 0.9500 . ?
C71 C81 1.412(5) . ?
C71 H71 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C101 C111 1.402(4) . ?
C111 C121 1.424(6) . ?
C111 C181 1.498(6) . ?
C121 C171 1.399(6) . ?
C121 C131 1.431(5) . ?
C131 C141 1.371(8) . ?
C131 H131 0.9500 . ?
C141 C151 1.384(8) . ?
C141 H141 0.9500 . ?
C151 C161 1.365(6) . ?
C151 H151 0.9500 . ?
C161 C171 1.415(5) . ?
C161 H161 0.9500 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C191 C201 1.392(4) . ?
C201 C211 1.413(4) . ?
C201 C271 1.498(4) . ?
C211 C221 1.413(5) . ?
C211 C261 1.419(4) . ?
C221 C231 1.368(5) . ?
C221 H221 0.9500 . ?
C231 C241 1.386(6) . ?
C231 H231 0.9500 . ?
C241 C251 1.376(5) . ?
C241 H241 0.9500 . ?
C251 C261 1.402(5) . ?
C251 H251 0.9500 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
P2 C192 1.769(3) . ?
P2 C12 1.782(3) . ?
P2 C102 1.788(3) . ?
P2 C282 1.797(4) . ?
N12 C82 1.370(5) . ?
N12 C12 1.378(4) . ?
N22 C172 1.364(4) . ?
N22 C102 1.371(4) . ?
N32 C262 1.369(4) . ?
N32 C192 1.382(4) . ?
C12 C22 1.398(5) . ?
C22 C32 1.418(5) . ?
C22 C92 1.507(5) . ?
C32 C42 1.417(5) . ?
C32 C82 1.425(5) . ?
C42 C52 1.367(7) . ?
C42 H42 0.9500 . ?
C52 C62 1.418(7) . ?
C52 H52 0.9500 . ?
C62 C72 1.369(6) . ?
C62 H62 0.9500 . ?
C72 C82 1.405(5) . ?
C72 H72 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C102 C112 1.378(5) . ?
C112 C122 1.418(5) . ?
C112 C182 1.504(6) . ?
C122 C172 1.404(5) . ?
C122 C132 1.415(6) . ?
C132 C142 1.369(6) . ?
C132 H132 0.9500 . ?
C142 C152 1.396(6) . ?
C142 H142 0.9500 . ?
C152 C162 1.373(5) . ?
C152 H152 0.9500 . ?
C162 C172 1.402(4) . ?
C162 H162 0.9500 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C192 C202 1.397(4) . ?
C202 C212 1.416(5) . ?
C202 C272 1.487(5) . ?
C212 C222 1.409(5) . ?
C212 C262 1.421(5) . ?
C222 C232 1.369(6) . ?
C222 H222 0.9500 . ?
C232 C242 1.398(6) . ?
C232 H232 0.9500 . ?
C242 C252 1.380(5) . ?
C242 H242 0.9500 . ?
C252 C262 1.399(5) . ?
C252 H252 0.9500 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
N15 C15 1.324(5) . ?
N15 C55 1.329(5) . ?
C15 C25 1.374(5) . ?
C15 H15 0.9500 . ?
C25 C35 1.354(6) . ?
C25 H25 0.9500 . ?
C35 C45 1.343(6) . ?
C35 H35 0.9500 . ?
C45 C55 1.365(6) . ?
C45 H45 0.9500 . ?
C55 H55 0.9500 . ?
N25 C65 1.333(4) . ?
N25 C105 1.337(4) . ?
C65 C75 1.375(5) . ?
C65 H65 0.9500 . ?
C75 C85 1.363(5) . ?
C75 H75 0.9500 . ?
C85 C95 1.374(5) . ?
C85 H85 0.9500 . ?
C95 C105 1.368(4) . ?
C95 H95 0.9500 . ?
C105 H105 0.9500 . ?
N3A C11A 1.307(6) . ?
N3A C15A 1.314(6) . ?
C11A C12A 1.382(6) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.342(7) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.349(7) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.370(6) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
N3B C11B 1.315(7) . ?
N3B C15B 1.324(7) . ?
C11B C12B 1.374(7) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.347(7) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.351(7) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.365(7) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
N16 C56 1.320(4) . ?
N16 C16 1.324(4) . ?
C16 C26 1.366(5) . ?
C16 H16 0.9500 . ?
C26 C36 1.369(5) . ?
C26 H26 0.9500 . ?
C36 C46 1.362(5) . ?
C36 H36 0.9500 . ?
C46 C56 1.358(5) . ?
C46 H46 0.9500 . ?
C56 H56 0.9500 . ?
N26 C66 1.306(5) . ?
N26 C106 1.329(6) . ?
C66 C76 1.368(5) . ?
C66 H66 0.9500 . ?
C76 C86 1.340(6) . ?
C76 H76 0.9500 . ?
C86 C96 1.351(6) . ?
C86 H86 0.9500 . ?
C96 C106 1.370(6) . ?
C96 H96 0.9500 . ?
C106 H106 0.9500 . ?
N3C C11C 1.296(6) . ?
N3C C15C 1.322(6) . ?
C11C C12C 1.358(6) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.332(7) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.359(7) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.370(7) . ?
C14C H14C 0.9500 . ?
C15C H15C 0.9500 . ?
N3D C11D 1.315(7) . ?
N3D C15D 1.321(7) . ?
C11D C12D 1.377(7) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.344(7) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.361(7) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.357(7) . ?
C14D H14D 0.9500 . ?
C15D H15D 0.9500 . ?
N4C C20C 1.324(7) . ?
N4C C16C 1.335(7) . ?
C16C C17C 1.380(7) . ?
C16C H16C 0.9500 . ?
C17C C18C 1.342(7) . ?
C17C H17C 0.9500 . ?
C18C C19C 1.351(7) . ?
C18C H18G 0.9500 . ?
C19C C20C 1.375(7) . ?
C19C H19C 0.9500 . ?
C20C H20C 0.9500 . ?
N4D C16D 1.321(7) . ?
N4D C20D 1.333(7) . ?
C16D C17D 1.378(7) . ?
C16D H16D 0.9500 . ?
C17D C18D 1.348(7) . ?
C17D H17D 0.9500 . ?
C18D C19D 1.357(7) . ?
C18D H18H 0.9500 . ?
C19D C20D 1.371(7) . ?
C19D H19D 0.9500 . ?
C20D H20D 0.9500 . ?
Cu3 N14 1.940(2) 2_666 ?
Cu3 N13 1.976(3) . ?
Cu3 N23 1.991(3) . ?
Cu4 N33 1.920(2) . ?
Cu4 N24 1.967(3) . ?
Cu4 N34 2.004(3) . ?
K3 N3E 2.713(17) . ?
K3 N17 2.746(3) . ?
K3 N27 2.788(4) . ?
K3 N3F 2.832(9) . ?
K3 C83 2.906(3) . ?
K3 C33 3.104(3) . ?
K3 N13 3.115(3) . ?
K3 C11E 3.309(15) . ?
K3 C13 3.369(3) . ?
K3 C73 3.370(4) . ?
K3 C67 3.407(6) . ?
K3 C23 3.423(3) . ?
K4 N38 2.683(6) . ?
K4 N18 2.746(4) . ?
K4 N28 2.907(4) . ?
K4 C214 3.002(4) . ?
K4 C264 3.018(4) . ?
K4 C224 3.121(5) . ?
K4 C254 3.182(4) . ?
K4 C234 3.242(5) . ?
K4 C244 3.271(5) . ?
K4 C58 3.425(6) . ?
K4 C158 3.442(6) . ?
P3 C193 1.761(3) . ?
P3 C103 1.778(3) . ?
P3 C13 1.789(3) . ?
P3 C283 1.793(3) . ?
N13 C83 1.370(4) . ?
N13 C13 1.384(4) . ?
N23 C173 1.367(4) . ?
N23 C103 1.388(4) . ?
N33 C263 1.368(4) . ?
N33 C193 1.389(4) . ?
C13 C23 1.396(4) . ?
C23 C33 1.421(5) . ?
C23 C93 1.504(5) . ?
C33 C43 1.403(5) . ?
C33 C83 1.422(5) . ?
C43 C53 1.358(6) . ?
C43 H43 0.9500 . ?
C53 C63 1.402(7) . ?
C53 H53 0.9500 . ?
C63 C73 1.371(6) . ?
C63 H63 0.9500 . ?
C73 C83 1.404(5) . ?
C73 H73 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C103 C113 1.395(4) . ?
C113 C123 1.412(5) . ?
C113 C183 1.509(5) . ?
C123 C133 1.408(5) . ?
C123 C173 1.423(5) . ?
C133 C143 1.362(5) . ?
C133 H133 0.9500 . ?
C143 C153 1.409(6) . ?
C143 H143 0.9500 . ?
C153 C163 1.369(5) . ?
C153 H153 0.9500 . ?
C163 C173 1.406(5) . ?
C163 H163 0.9500 . ?
C183 H18I 0.9800 . ?
C183 H18J 0.9800 . ?
C183 H18K 0.9800 . ?
C193 C203 1.392(4) . ?
C203 C213 1.418(5) . ?
C203 C273 1.505(4) . ?
C213 C223 1.406(5) . ?
C213 C263 1.417(4) . ?
C223 C233 1.363(5) . ?
C223 H223 0.9500 . ?
C233 C243 1.400(5) . ?
C233 H233 0.9500 . ?
C243 C253 1.367(5) . ?
C243 H243 0.9500 . ?
C253 C263 1.410(4) . ?
C253 H253 0.9500 . ?
C273 H27G 0.9800 . ?
C273 H27H 0.9800 . ?
C273 H27I 0.9800 . ?
C283 H28G 0.9800 . ?
C283 H28H 0.9800 . ?
C283 H28I 0.9800 . ?
P4 C14 1.769(3) . ?
P4 C104 1.784(4) . ?
P4 C194 1.789(4) . ?
P4 C284 1.795(3) . ?
N14 C84 1.363(4) . ?
N14 C14 1.381(4) . ?
N24 C174 1.357(5) . ?
N24 C104 1.386(4) . ?
N34 C264 1.357(5) . ?
N34 C194 1.377(4) . ?
C14 C24 1.392(4) . ?
C24 C34 1.411(4) . ?
C24 C94 1.495(5) . ?
C34 C44 1.408(4) . ?
C34 C84 1.417(4) . ?
C44 C54 1.367(5) . ?
C44 H44 0.9500 . ?
C54 C64 1.388(6) . ?
C54 H54 0.9500 . ?
C64 C74 1.386(5) . ?
C64 H64 0.9500 . ?
C74 C84 1.405(4) . ?
C74 H74 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C104 C114 1.390(5) . ?
C114 C124 1.418(5) . ?
C114 C184 1.508(5) . ?
C124 C134 1.409(6) . ?
C124 C174 1.421(5) . ?
C134 C144 1.371(6) . ?
C134 H134 0.9500 . ?
C144 C154 1.398(6) . ?
C144 H144 0.9500 . ?
C154 C164 1.364(6) . ?
C154 H154 0.9500 . ?
C164 C174 1.403(5) . ?
C164 H164 0.9500 . ?
C184 H18L 0.9800 . ?
C184 H18M 0.9800 . ?
C184 H18N 0.9800 . ?
C194 C204 1.402(6) . ?
C204 C214 1.408(6) . ?
C204 C274 1.513(6) . ?
C214 C224 1.415(6) . ?
C214 C264 1.419(5) . ?
C224 C234 1.351(7) . ?
C224 H224 0.9500 . ?
C234 C244 1.410(7) . ?
C234 H234 0.9500 . ?
C244 C254 1.374(6) . ?
C244 H244 0.9500 . ?
C254 C264 1.407(5) . ?
C254 H254 0.9500 . ?
C274 H27J 0.9800 . ?
C274 H27K 0.9800 . ?
C274 H27L 0.9800 . ?
C284 H28J 0.9800 . ?
C284 H28K 0.9800 . ?
C284 H28L 0.9800 . ?
N17 C57 1.322(4) . ?
N17 C17 1.337(4) . ?
C17 C27 1.370(5) . ?
C17 H17 0.9500 . ?
C27 C37 1.359(5) . ?
C27 H27 0.9500 . ?
C37 C47 1.366(4) . ?
C37 H37 0.9500 . ?
C47 C57 1.359(5) . ?
C47 H47 0.9500 . ?
C57 H57 0.9500 . ?
N27 C67 1.310(5) . ?
N27 C107 1.315(5) . ?
C67 C77 1.361(6) . ?
C67 H67 0.9500 . ?
C77 C87 1.339(6) . ?
C77 H77 0.9500 . ?
C87 C97 1.346(6) . ?
C87 H87 0.9500 . ?
C97 C107 1.363(6) . ?
C97 H97 0.9500 . ?
C107 H107 0.9500 . ?
N3E C11E 1.315(7) . ?
N3E C15E 1.325(7) . ?
C11E C12E 1.374(7) . ?
C11E H11E 0.9500 . ?
C12E C13E 1.350(7) . ?
C12E H12E 0.9500 . ?
C13E C14E 1.350(7) . ?
C13E H13E 0.9500 . ?
C14E C15E 1.366(7) . ?
C14E H14E 0.9500 . ?
C15E H15E 0.9500 . ?
N3F C11F 1.311(6) . ?
N3F C15F 1.319(6) . ?
C11F C12F 1.381(6) . ?
C11F H11F 0.9500 . ?
C12F C13F 1.346(7) . ?
C12F H12F 0.9500 . ?
C13F C14F 1.347(7) . ?
C13F H13F 0.9500 . ?
C14F C15F 1.370(7) . ?
C14F H14F 0.9500 . ?
C15F H15F 0.9500 . ?
N18 C58 1.301(5) . ?
N18 C18 1.318(5) . ?
C18 C28 1.385(6) . ?
C18 H18 0.9500 . ?
C28 C38 1.359(6) . ?
C28 H28 0.9500 . ?
C38 C48 1.324(6) . ?
C38 H38 0.9500 . ?
C48 C58 1.330(6) . ?
C48 H48 0.9500 . ?
C58 H58 0.9500 . ?
N28 C68 1.321(5) . ?
N28 C108 1.328(5) . ?
C68 C78 1.371(5) . ?
C68 H68 0.9500 . ?
C78 C88 1.353(5) . ?
C78 H78 0.9500 . ?
C88 C98 1.353(5) . ?
C88 H88 0.9500 . ?
C98 C108 1.367(5) . ?
C98 H98 0.9500 . ?
C108 H108 0.9500 . ?
N38 C118 1.305(6) . ?
N38 C158 1.342(6) . ?
C118 C128 1.402(6) . ?
C118 H118 0.9500 . ?
C128 C138 1.331(6) . ?
C128 H128 0.9500 . ?
C138 C148 1.351(6) . ?
C138 H138 0.9500 . ?
C148 C158 1.362(6) . ?
C148 H148 0.9500 . ?
C158 H158 0.9500 . ?
N1G C1G 1.318(7) . ?
N1G C5G 1.334(7) . ?
C1G C2G 1.374(7) . ?
C1G H1G 0.9500 . ?
C2G C3G 1.341(7) . ?
C2G H2G 0.9500 . ?
C3G C4G 1.343(7) . ?
C3G H3G 0.9500 . ?
C4G C5G 1.367(7) . ?
C4G H4G 0.9500 . ?
C5G H5G 0.9500 . ?
N1H C1H 1.319(7) . ?
N1H C5H 1.339(7) . ?
C1H C2H 1.372(7) . ?
C1H H1H 0.9500 . ?
C2H C3H 1.338(7) . ?
C2H H2H 0.9500 . ?
C3H C4H 1.339(7) . ?
C3H H3H 0.9500 . ?
C4H C5H 1.363(7) . ?
C4H H4H 0.9500 . ?
C5H H5H 0.9500 . ?
N2G C6G 1.305(7) . ?
N2G C10G 1.328(7) . ?
C6G C7G 1.378(7) . ?
C6G H6G 0.9500 . ?
C7G C8G 1.330(7) . ?
C7G H7G 0.9500 . ?
C8G C9G 1.353(7) . ?
C8G H8G 0.9500 . ?
C9G C10G 1.359(7) . ?
C9G H9G 0.9500 . ?
C10G H10G 0.9500 . ?
N2H C6H 1.311(7) . ?
N2H C10H 1.325(7) . ?
C6H C7H 1.371(7) . ?
C6H H6H 0.9500 . ?
C7H C8H 1.339(7) . ?
C7H H7H 0.9500 . ?
C8H C9H 1.339(7) . ?
C8H H8H 0.9500 . ?
C9H C10H 1.370(7) . ?
C9H H9H 0.9500 . ?
C10H H10H 0.9500 . ?
N3G C11G 1.315(6) . ?
N3G C15G 1.342(7) . ?
C11G C12G 1.377(7) . ?
C11G H11G 0.9500 . ?
C12G C13G 1.351(7) . ?
C12G H12G 0.9500 . ?
C13G C14G 1.341(7) . ?
C13G H13G 0.9500 . ?
C14G C15G 1.350(7) . ?
C14G H14G 0.9500 . ?
C15G H15G 0.9500 . ?
N3H C11H 1.316(7) . ?
N3H C15H 1.322(7) . ?
C11H C12H 1.367(7) . ?
C11H H11H 0.9500 . ?
C12H C13H 1.335(7) . ?
C12H C13H 1.950(14) 2_665 ?
C12H H12H 0.9500 . ?
C13H C14H 1.343(7) . ?
C13H H13H 0.9500 . ?
C14H C15H 1.372(7) . ?
C14H H14H 0.9500 . ?
C15H H15H 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N32 Cu1 N21 134.58(11) . . ?
N32 Cu1 N11 125.74(11) . . ?
N21 Cu1 N11 99.68(10) . . ?
N31 Cu2 N12 136.95(12) 2 . ?
N31 Cu2 N22 123.61(11) 2 . ?
N12 Cu2 N22 99.26(11) . . ?
N15 K1 N3A 73.46(14) . . ?
N15 K1 N3B 74.3(5) . . ?
N15 K1 N25 158.01(11) . . ?
N3A K1 N25 86.53(15) . . ?
N3B K1 N25 88.0(5) . . ?
N15 K1 C61 122.51(11) . . ?
N3A K1 C61 120.84(18) . . ?
N3B K1 C61 110.3(4) . . ?
N25 K1 C61 75.51(10) . . ?
N15 K1 C51 113.18(12) . . ?
N3A K1 C51 95.75(19) . . ?
N3B K1 C51 84.9(4) . . ?
N25 K1 C51 77.19(10) . . ?
C61 K1 C51 25.69(12) . . ?
N15 K1 C22 93.04(10) . . ?
N3A K1 C22 134.69(19) . . ?
N3B K1 C22 146.1(4) . . ?
N25 K1 C22 94.73(9) . . ?
C61 K1 C22 103.09(11) . . ?
C51 K1 C22 128.76(11) . . ?
N15 K1 C32 90.98(10) . . ?
N3A K1 C32 110.57(19) . . ?
N3B K1 C32 122.1(4) . . ?
N25 K1 C32 87.53(9) . . ?
C61 K1 C32 124.01(11) . . ?
C51 K1 C32 148.72(11) . . ?
C22 K1 C32 24.85(9) . . ?
N15 K1 C71 105.35(10) . . ?
N3A K1 C71 135.64(19) . . ?
N3B K1 C71 124.1(4) . . ?
N25 K1 C71 95.28(9) . . ?
C61 K1 C71 23.30(10) . . ?
C51 K1 C71 42.62(11) . . ?
C22 K1 C71 89.44(9) . . ?
C32 K1 C71 113.79(10) . . ?
N15 K1 C55 21.10(9) . . ?
N3A K1 C55 61.15(14) . . ?
N3B K1 C55 65.8(5) . . ?
N25 K1 C55 138.03(11) . . ?
C61 K1 C55 142.92(11) . . ?
C51 K1 C55 128.45(12) . . ?
C22 K1 C55 91.00(10) . . ?
C32 K1 C55 80.60(11) . . ?
C71 K1 C55 126.37(10) . . ?
N15 K1 C41 90.34(11) . . ?
N3A K1 C41 87.95(19) . . ?
N3B K1 C41 76.4(4) . . ?
N25 K1 C41 98.14(9) . . ?
C61 K1 C41 41.99(11) . . ?
C51 K1 C41 22.89(10) . . ?
C22 K1 C41 136.16(10) . . ?
C32 K1 C41 161.01(10) . . ?
C71 K1 C41 47.84(10) . . ?
C55 K1 C41 106.05(11) . . ?
N4C K2 N16 100.38(19) . . ?
N4C K2 N26 83.3(2) . . ?
N16 K2 N26 175.65(14) . . ?
N16 K2 N3C 85.25(19) . . ?
N26 K2 N3C 90.9(2) . . ?
N16 K2 N3D 91.6(4) . . ?
N26 K2 N3D 84.7(4) . . ?
N16 K2 N4D 100.2(2) . . ?
N26 K2 N4D 82.8(3) . . ?
N4C K2 C152 110.8(3) . . ?
N16 K2 C152 94.41(10) . . ?
N26 K2 C152 86.37(12) . . ?
N3C K2 C152 72.96(17) . . ?
N3D K2 C152 70.7(4) . . ?
N4D K2 C152 124.4(3) . . ?
N4C K2 C142 90.7(2) . . ?
N16 K2 C142 111.85(11) . . ?
N26 K2 C142 70.20(12) . . ?
N3C K2 C142 91.41(16) . . ?
N3D K2 C142 87.5(4) . . ?
N4D K2 C142 103.4(3) . . ?
C152 K2 C142 24.09(10) . . ?
C191 P1 C101 109.65(15) . . ?
C191 P1 C11 109.65(14) . . ?
C101 P1 C11 112.74(14) . . ?
C191 P1 C281 108.92(14) . . ?
C101 P1 C281 108.74(15) . . ?
C11 P1 C281 107.04(15) . . ?
C81 N11 C11 104.3(2) . . ?
C81 N11 Cu1 127.1(2) . . ?
C11 N11 Cu1 125.9(2) . . ?
C171 N21 C101 105.1(3) . . ?
C171 N21 Cu1 125.3(2) . . ?
C101 N21 Cu1 127.4(2) . . ?
C261 N31 C191 104.1(2) . . ?
C261 N31 Cu2 120.4(2) . 2 ?
C191 N31 Cu2 135.3(2) . 2 ?
N11 C11 C21 113.0(3) . . ?
N11 C11 P1 121.7(2) . . ?
C21 C11 P1 125.1(2) . . ?
C11 C21 C31 104.9(3) . . ?
C11 C21 C91 129.1(3) . . ?
C31 C21 C91 125.9(3) . . ?
C41 C31 C21 134.4(3) . . ?
C41 C31 C81 119.4(3) . . ?
C21 C31 C81 106.2(3) . . ?
C51 C41 C31 119.4(4) . . ?
C51 C41 K1 64.1(3) . . ?
C31 C41 K1 91.5(2) . . ?
C51 C41 H41 120.3 . . ?
C31 C41 H41 120.3 . . ?
K1 C41 H41 114.0 . . ?
C41 C51 C61 120.9(4) . . ?
C41 C51 K1 93.0(3) . . ?
C61 C51 K1 76.5(3) . . ?
C41 C51 H51 119.6 . . ?
C61 C51 H51 119.6 . . ?
K1 C51 H51 100.6 . . ?
C71 C61 C51 122.0(4) . . ?
C71 C61 K1 91.9(3) . . ?
C51 C61 K1 77.8(3) . . ?
C71 C61 H61 119.0 . . ?
C51 C61 H61 119.0 . . ?
K1 C61 H61 100.6 . . ?
C61 C71 C81 117.9(4) . . ?
C61 C71 K1 64.8(3) . . ?
C81 C71 K1 92.0(2) . . ?
C61 C71 H71 121.1 . . ?
C81 C71 H71 121.1 . . ?
K1 C71 H71 112.3 . . ?
N11 C81 C71 128.1(3) . . ?
N11 C81 C31 111.5(3) . . ?
C71 C81 C31 120.4(3) . . ?
C21 C91 H91A 109.5 . . ?
C21 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C21 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N21 C101 C111 112.6(3) . . ?
N21 C101 P1 119.9(2) . . ?
C111 C101 P1 127.1(3) . . ?
C101 C111 C121 104.0(3) . . ?
C101 C111 C181 130.0(4) . . ?
C121 C111 C181 126.0(3) . . ?
C171 C121 C111 107.6(3) . . ?
C171 C121 C131 118.4(4) . . ?
C111 C121 C131 134.0(4) . . ?
C141 C131 C121 117.9(5) . . ?
C141 C131 H131 121.0 . . ?
C121 C131 H131 121.0 . . ?
C131 C141 C151 122.7(4) . . ?
C131 C141 H141 118.6 . . ?
C151 C141 H141 118.6 . . ?
C161 C151 C141 121.2(5) . . ?
C161 C151 H151 119.4 . . ?
C141 C151 H151 119.4 . . ?
C151 C161 C171 117.6(5) . . ?
C151 C161 H161 121.2 . . ?
C171 C161 H161 121.2 . . ?
N21 C171 C121 110.7(3) . . ?
N21 C171 C161 127.1(4) . . ?
C121 C171 C161 122.1(3) . . ?
C111 C181 H18A 109.5 . . ?
C111 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C111 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
N31 C191 C201 113.3(3) . . ?
N31 C191 P1 123.0(2) . . ?
C201 C191 P1 123.6(2) . . ?
C191 C201 C211 104.9(3) . . ?
C191 C201 C271 128.5(3) . . ?
C211 C201 C271 126.6(3) . . ?
C201 C211 C221 133.8(3) . . ?
C201 C211 C261 106.5(3) . . ?
C221 C211 C261 119.7(3) . . ?
C231 C221 C211 117.8(3) . . ?
C231 C221 H221 121.1 . . ?
C211 C221 H221 121.1 . . ?
C221 C231 C241 122.3(4) . . ?
C221 C231 H231 118.9 . . ?
C241 C231 H231 118.9 . . ?
C251 C241 C231 121.6(4) . . ?
C251 C241 H241 119.2 . . ?
C231 C241 H241 119.2 . . ?
C241 C251 C261 117.7(3) . . ?
C241 C251 H251 121.2 . . ?
C261 C251 H251 121.2 . . ?
N31 C261 C251 127.9(3) . . ?
N31 C261 C211 111.3(3) . . ?
C251 C261 C211 120.8(3) . . ?
C201 C271 H27A 109.5 . . ?
C201 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C201 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
P1 C281 H28A 109.5 . . ?
P1 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
P1 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C192 P2 C12 111.17(15) . . ?
C192 P2 C102 108.86(16) . . ?
C12 P2 C102 112.00(15) . . ?
C192 P2 C282 109.74(15) . . ?
C12 P2 C282 106.89(16) . . ?
C102 P2 C282 108.11(17) . . ?
C82 N12 C12 104.4(3) . . ?
C82 N12 Cu2 125.9(2) . . ?
C12 N12 Cu2 128.1(2) . . ?
C172 N22 C102 105.0(3) . . ?
C172 N22 Cu2 129.1(2) . . ?
C102 N22 Cu2 125.5(2) . . ?
C262 N32 C192 104.1(2) . . ?
C262 N32 Cu1 122.0(2) . . ?
C192 N32 Cu1 133.8(2) . . ?
N12 C12 C22 113.5(3) . . ?
N12 C12 P2 117.5(2) . . ?
C22 C12 P2 128.6(2) . . ?
C12 C22 C32 104.6(3) . . ?
C12 C22 C92 131.1(3) . . ?
C32 C22 C92 124.3(3) . . ?
C12 C22 K1 108.5(2) . . ?
C32 C22 K1 82.3(2) . . ?
C92 C22 K1 81.1(2) . . ?
C42 C32 C22 134.4(4) . . ?
C42 C32 C82 119.3(4) . . ?
C22 C32 C82 106.3(3) . . ?
C42 C32 K1 89.3(3) . . ?
C22 C32 K1 72.8(2) . . ?
C82 C32 K1 110.3(2) . . ?
C52 C42 C32 119.0(4) . . ?
C52 C42 H42 120.5 . . ?
C32 C42 H42 120.5 . . ?
C42 C52 C62 121.0(4) . . ?
C42 C52 H52 119.5 . . ?
C62 C52 H52 119.5 . . ?
C72 C62 C52 121.5(4) . . ?
C72 C62 H62 119.2 . . ?
C52 C62 H62 119.2 . . ?
C62 C72 C82 118.3(4) . . ?
C62 C72 H72 120.9 . . ?
C82 C72 H72 120.9 . . ?
N12 C82 C72 127.9(4) . . ?
N12 C82 C32 111.2(3) . . ?
C72 C82 C32 120.8(4) . . ?
C22 C92 H92A 109.5 . . ?
C22 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C22 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N22 C102 C112 112.7(3) . . ?
N22 C102 P2 121.2(3) . . ?
C112 C102 P2 126.1(3) . . ?
C102 C112 C122 105.2(3) . . ?
C102 C112 C182 129.4(4) . . ?
C122 C112 C182 125.4(4) . . ?
C172 C122 C132 119.6(3) . . ?
C172 C122 C112 106.2(3) . . ?
C132 C122 C112 134.2(4) . . ?
C142 C132 C122 119.1(4) . . ?
C142 C132 H132 120.4 . . ?
C122 C132 H132 120.4 . . ?
C132 C142 C152 120.7(4) . . ?
C132 C142 K2 94.1(3) . . ?
C152 C142 K2 76.8(3) . . ?
C132 C142 H142 119.6 . . ?
C152 C142 H142 119.6 . . ?
K2 C142 H142 99.2 . . ?
C162 C152 C142 121.5(3) . . ?
C162 C152 K2 93.7(2) . . ?
C142 C152 K2 79.1(3) . . ?
C162 C152 H152 119.3 . . ?
C142 C152 H152 119.3 . . ?
K2 C152 H152 97.3 . . ?
C152 C162 C172 118.6(4) . . ?
C152 C162 H162 120.7 . . ?
C172 C162 H162 120.7 . . ?
N22 C172 C162 128.7(3) . . ?
N22 C172 C122 110.9(3) . . ?
C162 C172 C122 120.4(3) . . ?
C112 C182 H18D 109.5 . . ?
C112 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C112 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
N32 C192 C202 113.3(3) . . ?
N32 C192 P2 122.0(2) . . ?
C202 C192 P2 124.4(2) . . ?
C192 C202 C212 104.8(3) . . ?
C192 C202 C272 128.6(3) . . ?
C212 C202 C272 126.5(3) . . ?
C222 C212 C202 134.4(3) . . ?
C222 C212 C262 119.4(3) . . ?
C202 C212 C262 106.2(3) . . ?
C232 C222 C212 118.8(4) . . ?
C232 C222 H222 120.6 . . ?
C212 C222 H222 120.6 . . ?
C222 C232 C242 121.6(4) . . ?
C222 C232 H232 119.2 . . ?
C242 C232 H232 119.2 . . ?
C252 C242 C232 121.1(4) . . ?
C252 C242 H242 119.5 . . ?
C232 C242 H242 119.5 . . ?
C242 C252 C262 118.3(4) . . ?
C242 C252 H252 120.9 . . ?
C262 C252 H252 120.9 . . ?
N32 C262 C252 127.5(3) . . ?
N32 C262 C212 111.6(3) . . ?
C252 C262 C212 120.8(3) . . ?
C202 C272 H27D 109.5 . . ?
C202 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C202 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
P2 C282 H28D 109.5 . . ?
P2 C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
P2 C282 H28F 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C15 N15 C55 116.2(4) . . ?
C15 N15 K1 123.0(2) . . ?
C55 N15 K1 109.2(3) . . ?
N15 C15 C25 123.3(4) . . ?
N15 C15 H15 118.4 . . ?
C25 C15 H15 118.4 . . ?
C35 C25 C15 118.1(5) . . ?
C35 C25 H25 121.0 . . ?
C15 C25 H25 121.0 . . ?
C45 C35 C25 120.5(5) . . ?
C45 C35 H35 119.7 . . ?
C25 C35 H35 119.7 . . ?
C35 C45 C55 117.6(5) . . ?
C35 C45 H45 121.2 . . ?
C55 C45 H45 121.2 . . ?
N15 C55 C45 124.3(5) . . ?
N15 C55 K1 49.7(2) . . ?
C45 C55 K1 150.6(3) . . ?
N15 C55 H55 117.8 . . ?
C45 C55 H55 117.8 . . ?
K1 C55 H55 76.1 . . ?
C65 N25 C105 115.7(3) . . ?
C65 N25 K1 135.4(3) . . ?
C105 N25 K1 108.9(2) . . ?
N25 C65 C75 124.5(4) . . ?
N25 C65 H65 117.7 . . ?
C75 C65 H65 117.7 . . ?
C85 C75 C65 118.1(4) . . ?
C85 C75 H75 121.0 . . ?
C65 C75 H75 121.0 . . ?
C75 C85 C95 119.2(4) . . ?
C75 C85 H85 120.4 . . ?
C95 C85 H85 120.4 . . ?
C105 C95 C85 118.5(4) . . ?
C105 C95 H95 120.7 . . ?
C85 C95 H95 120.7 . . ?
N25 C105 C95 124.0(4) . . ?
N25 C105 H105 118.0 . . ?
C95 C105 H105 118.0 . . ?
C11A N3A C15A 116.8(6) . . ?
C11A N3A K1 118.5(5) . . ?
C15A N3A K1 121.9(5) . . ?
N3A C11A C12A 124.8(7) . . ?
N3A C11A H11A 117.6 . . ?
C12A C11A H11A 117.6 . . ?
C13A C12A C11A 116.2(7) . . ?
C13A C12A H12A 121.9 . . ?
C11A C12A H12A 121.9 . . ?
C12A C13A C14A 121.0(7) . . ?
C12A C13A H13A 119.5 . . ?
C14A C13A H13A 119.5 . . ?
C13A C14A C15A 118.2(7) . . ?
C13A C14A H14A 120.9 . . ?
C15A C14A H14A 120.9 . . ?
N3A C15A C14A 122.9(7) . . ?
N3A C15A H15A 118.5 . . ?
C14A C15A H15A 118.5 . . ?
C11B N3B C15B 116.7(9) . . ?
C11B N3B K1 118.2(12) . . ?
C15B N3B K1 122.8(12) . . ?
N3B C11B C12B 123.3(10) . . ?
N3B C11B H11B 118.3 . . ?
C12B C11B H11B 118.3 . . ?
C13B C12B C11B 118.1(9) . . ?
C13B C12B H12B 120.9 . . ?
C11B C12B H12B 120.9 . . ?
C12B C13B C14B 120.3(9) . . ?
C12B C13B H13B 119.9 . . ?
C14B C13B H13B 119.9 . . ?
C13B C14B C15B 117.7(9) . . ?
C13B C14B H14B 121.2 . . ?
C15B C14B H14B 121.2 . . ?
N3B C15B C14B 123.9(10) . . ?
N3B C15B H15B 118.1 . . ?
C14B C15B H15B 118.1 . . ?
C56 N16 C16 116.9(4) . . ?
C56 N16 K2 121.1(3) . . ?
C16 N16 K2 121.6(3) . . ?
N16 C16 C26 123.7(4) . . ?
N16 C16 H16 118.1 . . ?
C26 C16 H16 118.1 . . ?
C16 C26 C36 117.8(4) . . ?
C16 C26 H26 121.1 . . ?
C36 C26 H26 121.1 . . ?
C46 C36 C26 119.2(4) . . ?
C46 C36 H36 120.4 . . ?
C26 C36 H36 120.4 . . ?
C56 C46 C36 118.6(4) . . ?
C56 C46 H46 120.7 . . ?
C36 C46 H46 120.7 . . ?
N16 C56 C46 123.6(4) . . ?
N16 C56 H56 118.2 . . ?
C46 C56 H56 118.2 . . ?
C66 N26 C106 116.9(5) . . ?
C66 N26 K2 115.2(4) . . ?
C106 N26 K2 118.8(4) . . ?
N26 C66 C76 124.1(5) . . ?
N26 C66 H66 118.0 . . ?
C76 C66 H66 118.0 . . ?
C86 C76 C66 117.8(5) . . ?
C86 C76 H76 121.1 . . ?
C66 C76 H76 121.1 . . ?
C76 C86 C96 120.4(5) . . ?
C76 C86 H86 119.8 . . ?
C96 C86 H86 119.8 . . ?
C86 C96 C106 118.0(6) . . ?
C86 C96 H96 121.0 . . ?
C106 C96 H96 121.0 . . ?
N26 C106 C96 122.9(6) . . ?
N26 C106 H106 118.6 . . ?
C96 C106 H106 118.6 . . ?
C11C N3C C15C 117.4(7) . . ?
C11C N3C K2 111.9(6) . . ?
C15C N3C K2 129.8(6) . . ?
N3C C11C C12C 123.2(7) . . ?
N3C C11C H11C 118.4 . . ?
C12C C11C H11C 118.4 . . ?
C13C C12C C11C 118.9(7) . . ?
C13C C12C H12C 120.6 . . ?
C11C C12C H12C 120.6 . . ?
C12C C13C C14C 120.4(7) . . ?
C12C C13C H13C 119.8 . . ?
C14C C13C H13C 119.8 . . ?
C13C C14C C15C 116.7(7) . . ?
C13C C14C H14C 121.7 . . ?
C15C C14C H14C 121.7 . . ?
N3C C15C C14C 123.5(7) . . ?
N3C C15C H15C 118.2 . . ?
C14C C15C H15C 118.2 . . ?
C11D N3D C15D 116.1(9) . . ?
C11D N3D K2 115.1(10) . . ?
C15D N3D K2 128.4(10) . . ?
N3D C11D C12D 124.2(9) . . ?
N3D C11D H11D 117.9 . . ?
C12D C11D H11D 117.9 . . ?
C13D C12D C11D 117.8(9) . . ?
C13D C12D H12D 121.1 . . ?
C11D C12D H12D 121.1 . . ?
C12D C13D C14D 119.6(9) . . ?
C12D C13D H13D 120.2 . . ?
C14D C13D H13D 120.2 . . ?
C15D C14D C13D 118.4(9) . . ?
C15D C14D H14D 120.8 . . ?
C13D C14D H14D 120.8 . . ?
N3D C15D C14D 124.0(9) . . ?
N3D C15D H15D 118.0 . . ?
C14D C15D H15D 118.0 . . ?
C20C N4C C16C 113.7(7) . . ?
C20C N4C K2 122.3(7) . . ?
C16C N4C K2 123.8(6) . . ?
N4C C16C C17C 125.3(8) . . ?
N4C C16C H16C 117.4 . . ?
C17C C16C H16C 117.4 . . ?
C18C C17C C16C 117.1(8) . . ?
C18C C17C H17C 121.5 . . ?
C16C C17C H17C 121.5 . . ?
C17C C18C C19C 121.2(8) . . ?
C17C C18C H18G 119.4 . . ?
C19C C18C H18G 119.4 . . ?
C18C C19C C20C 116.7(8) . . ?
C18C C19C H19C 121.6 . . ?
C20C C19C H19C 121.6 . . ?
N4C C20C C19C 126.0(8) . . ?
N4C C20C H20C 117.0 . . ?
C19C C20C H20C 117.0 . . ?
C16D N4D C20D 113.5(8) . . ?
C16D N4D K2 134.9(8) . . ?
C20D N4D K2 111.5(8) . . ?
N4D C16D C17D 125.6(9) . . ?
N4D C16D H16D 117.2 . . ?
C17D C16D H16D 117.2 . . ?
C18D C17D C16D 118.1(9) . . ?
C18D C17D H17D 121.0 . . ?
C16D C17D H17D 121.0 . . ?
C17D C18D C19D 119.4(8) . . ?
C17D C18D H18H 120.3 . . ?
C19D C18D H18H 120.3 . . ?
C18D C19D C20D 117.7(8) . . ?
C18D C19D H19D 121.2 . . ?
C20D C19D H19D 121.2 . . ?
N4D C20D C19D 125.8(9) . . ?
N4D C20D H20D 117.1 . . ?
C19D C20D H20D 117.1 . . ?
N14 Cu3 N13 132.32(10) 2_666 . ?
N14 Cu3 N23 126.60(11) 2_666 . ?
N13 Cu3 N23 100.62(10) . . ?
N33 Cu4 N24 133.92(11) . . ?
N33 Cu4 N34 126.85(11) . . ?
N24 Cu4 N34 99.02(11) . . ?
N3E K3 N17 108.7(4) . . ?
N3E K3 N27 91.8(4) . . ?
N17 K3 N27 91.15(11) . . ?
N17 K3 N3F 110.9(2) . . ?
N27 K3 N3F 86.9(2) . . ?
N3E K3 C83 122.2(4) . . ?
N17 K3 C83 123.58(10) . . ?
N27 K3 C83 108.62(11) . . ?
N3F K3 C83 122.2(2) . . ?
N3E K3 C33 95.1(4) . . ?
N17 K3 C33 145.22(10) . . ?
N27 K3 C33 113.56(11) . . ?
N3F K3 C33 95.2(2) . . ?
C83 K3 C33 27.11(9) . . ?
N3E K3 N13 128.5(4) . . ?
N17 K3 N13 102.13(9) . . ?
N27 K3 N13 128.13(10) . . ?
N3F K3 N13 131.2(2) . . ?
C83 K3 N13 26.01(8) . . ?
C33 K3 N13 43.48(8) . . ?
N3E K3 C11E 22.6(2) . . ?
N17 K3 C11E 87.5(3) . . ?
N27 K3 C11E 84.6(3) . . ?
C83 K3 C11E 144.7(3) . . ?
C33 K3 C11E 117.6(3) . . ?
N13 K3 C11E 144.9(3) . . ?
N3E K3 C13 105.5(4) . . ?
N17 K3 C13 107.40(9) . . ?
N27 K3 C13 148.36(11) . . ?
N3F K3 C13 109.0(2) . . ?
C83 K3 C13 39.75(8) . . ?
C33 K3 C13 40.03(8) . . ?
N13 K3 C13 24.24(7) . . ?
C11E K3 C13 120.7(3) . . ?
N3E K3 C73 131.1(4) . . ?
N17 K3 C73 120.07(10) . . ?
N27 K3 C73 84.93(11) . . ?
N3F K3 C73 128.5(2) . . ?
C83 K3 C73 24.45(9) . . ?
C33 K3 C73 44.36(10) . . ?
N13 K3 C73 45.03(8) . . ?
C11E K3 C73 150.6(3) . . ?
C13 K3 C73 63.69(8) . . ?
N3E K3 C67 80.1(4) . . ?
N17 K3 C67 112.02(12) . . ?
N27 K3 C67 21.60(10) . . ?
N3F K3 C67 74.7(2) . . ?
C83 K3 C67 99.67(12) . . ?
C33 K3 C67 96.42(12) . . ?
N13 K3 C67 124.35(11) . . ?
C11E K3 C67 80.6(3) . . ?
C13 K3 C67 135.85(11) . . ?
C73 K3 C67 79.58(11) . . ?
N3E K3 C23 87.8(4) . . ?
N17 K3 C23 129.17(10) . . ?
N27 K3 C23 137.31(11) . . ?
N3F K3 C23 90.1(2) . . ?
C83 K3 C23 41.18(9) . . ?
C33 K3 C23 24.53(9) . . ?
N13 K3 C23 41.25(7) . . ?
C11E K3 C23 107.5(3) . . ?
C13 K3 C23 23.70(8) . . ?
C73 K3 C23 64.29(9) . . ?
C67 K3 C23 118.16(11) . . ?
N38 K4 N18 96.17(18) . . ?
N38 K4 N28 79.59(14) . . ?
N18 K4 N28 88.68(12) . . ?
N38 K4 C214 146.93(17) . . ?
N18 K4 C214 114.01(12) . . ?
N28 K4 C214 87.58(12) . . ?
N38 K4 C264 147.32(19) . . ?
N18 K4 C264 112.59(11) . . ?
N28 K4 C264 114.85(11) . . ?
C214 K4 C264 27.27(10) . . ?
N38 K4 C224 120.57(17) . . ?
N18 K4 C224 133.93(14) . . ?
N28 K4 C224 73.35(13) . . ?
C214 K4 C224 26.63(12) . . ?
C264 K4 C224 46.99(12) . . ?
N38 K4 C254 121.59(19) . . ?
N18 K4 C254 130.29(11) . . ?
N28 K4 C254 126.27(11) . . ?
C214 K4 C254 46.49(11) . . ?
C264 K4 C254 26.07(10) . . ?
C224 K4 C254 53.11(13) . . ?
N38 K4 C234 103.25(19) . . ?
N18 K4 C234 158.03(14) . . ?
N28 K4 C234 84.87(13) . . ?
C214 K4 C234 44.85(13) . . ?
C264 K4 C234 52.69(12) . . ?
C224 K4 C234 24.43(13) . . ?
C254 K4 C234 44.42(12) . . ?
N38 K4 C244 103.86(19) . . ?
N18 K4 C244 154.81(12) . . ?
N28 K4 C244 109.66(13) . . ?
C214 K4 C244 52.25(12) . . ?
C264 K4 C244 44.48(11) . . ?
C224 K4 C244 44.04(14) . . ?
C254 K4 C244 24.53(11) . . ?
C234 K4 C244 25.00(12) . . ?
N38 K4 C58 104.88(19) . . ?
N18 K4 C58 20.86(10) . . ?
N28 K4 C58 72.16(12) . . ?
C214 K4 C58 99.84(12) . . ?
C264 K4 C58 107.45(11) . . ?
C224 K4 C58 115.00(14) . . ?
C254 K4 C58 131.47(11) . . ?
C234 K4 C58 139.36(14) . . ?
C244 K4 C58 151.00(13) . . ?
N38 K4 C158 20.98(15) . . ?
N18 K4 C158 78.74(14) . . ?
N28 K4 C158 67.83(14) . . ?
C214 K4 C158 152.56(13) . . ?
C264 K4 C158 168.01(15) . . ?
C224 K4 C158 127.99(14) . . ?
C254 K4 C158 142.57(15) . . ?
C234 K4 C158 117.65(15) . . ?
C244 K4 C158 123.60(16) . . ?
C58 K4 C158 84.54(15) . . ?
C193 P3 C103 110.11(15) . . ?
C193 P3 C13 108.60(15) . . ?
C103 P3 C13 112.84(14) . . ?
C193 P3 C283 110.09(14) . . ?
C103 P3 C283 108.29(15) . . ?
C13 P3 C283 106.85(15) . . ?
C83 N13 C13 104.5(3) . . ?
C83 N13 Cu3 127.8(2) . . ?
C13 N13 Cu3 127.5(2) . . ?
C83 N13 K3 68.44(17) . . ?
C13 N13 K3 88.23(17) . . ?
Cu3 N13 K3 105.95(10) . . ?
C173 N23 C103 104.4(3) . . ?
C173 N23 Cu3 126.7(2) . . ?
C103 N23 Cu3 127.3(2) . . ?
C263 N33 C193 103.9(2) . . ?
C263 N33 Cu4 120.47(19) . . ?
C193 N33 Cu4 135.6(2) . . ?
N13 C13 C23 113.2(3) . . ?
N13 C13 P3 119.7(2) . . ?
C23 C13 P3 126.8(2) . . ?
N13 C13 K3 67.53(16) . . ?
C23 C13 K3 80.31(19) . . ?
P3 C13 K3 123.87(14) . . ?
C13 C23 C33 104.6(3) . . ?
C13 C23 C93 130.8(3) . . ?
C33 C23 C93 124.5(3) . . ?
C13 C23 K3 75.99(18) . . ?
C33 C23 K3 65.05(18) . . ?
C93 C23 K3 123.0(2) . . ?
C43 C33 C23 134.0(3) . . ?
C43 C33 C83 119.5(3) . . ?
C23 C33 C83 106.5(3) . . ?
C43 C33 K3 103.2(2) . . ?
C23 C33 K3 90.4(2) . . ?
C83 C33 K3 68.66(18) . . ?
C53 C43 C33 119.2(4) . . ?
C53 C43 H43 120.4 . . ?
C33 C43 H43 120.4 . . ?
C43 C53 C63 121.0(4) . . ?
C43 C53 H53 119.5 . . ?
C63 C53 H53 119.5 . . ?
C73 C63 C53 122.0(4) . . ?
C73 C63 H63 119.0 . . ?
C53 C63 H63 119.0 . . ?
C63 C73 C83 117.6(4) . . ?
C63 C73 K3 101.3(3) . . ?
C83 C73 K3 58.9(2) . . ?
C63 C73 H73 121.2 . . ?
C83 C73 H73 121.2 . . ?
K3 C73 H73 108.0 . . ?
N13 C83 C73 128.1(3) . . ?
N13 C83 C33 111.2(3) . . ?
C73 C83 C33 120.7(3) . . ?
N13 C83 K3 85.55(18) . . ?
C73 C83 K3 96.6(2) . . ?
C33 C83 K3 84.2(2) . . ?
C23 C93 H93A 109.5 . . ?
C23 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C23 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N23 C103 C113 113.2(3) . . ?
N23 C103 P3 118.7(2) . . ?
C113 C103 P3 127.9(2) . . ?
C103 C113 C123 104.6(3) . . ?
C103 C113 C183 131.4(3) . . ?
C123 C113 C183 124.0(3) . . ?
C133 C123 C113 133.9(3) . . ?
C133 C123 C173 119.2(3) . . ?
C113 C123 C173 106.9(3) . . ?
C143 C133 C123 119.7(3) . . ?
C143 C133 H133 120.2 . . ?
C123 C133 H133 120.2 . . ?
C133 C143 C153 120.8(3) . . ?
C133 C143 H143 119.6 . . ?
C153 C143 H143 119.6 . . ?
C163 C153 C143 121.5(4) . . ?
C163 C153 H153 119.3 . . ?
C143 C153 H153 119.3 . . ?
C153 C163 C173 118.5(4) . . ?
C153 C163 H163 120.7 . . ?
C173 C163 H163 120.7 . . ?
N23 C173 C163 128.7(3) . . ?
N23 C173 C123 110.9(3) . . ?
C163 C173 C123 120.3(3) . . ?
C113 C183 H18I 109.5 . . ?
C113 C183 H18J 109.5 . . ?
H18I C183 H18J 109.5 . . ?
C113 C183 H18K 109.5 . . ?
H18I C183 H18K 109.5 . . ?
H18J C183 H18K 109.5 . . ?
N33 C193 C203 113.2(3) . . ?
N33 C193 P3 122.2(2) . . ?
C203 C193 P3 124.6(2) . . ?
C193 C203 C213 104.9(3) . . ?
C193 C203 C273 128.3(3) . . ?
C213 C203 C273 126.8(3) . . ?
C223 C213 C263 119.9(3) . . ?
C223 C213 C203 134.0(3) . . ?
C263 C213 C203 106.1(3) . . ?
C233 C223 C213 118.4(3) . . ?
C233 C223 H223 120.8 . . ?
C213 C223 H223 120.8 . . ?
C223 C233 C243 121.5(3) . . ?
C223 C233 H233 119.2 . . ?
C243 C233 H233 119.2 . . ?
C253 C243 C233 121.9(3) . . ?
C253 C243 H243 119.1 . . ?
C233 C243 H243 119.1 . . ?
C243 C253 C263 117.7(3) . . ?
C243 C253 H253 121.2 . . ?
C263 C253 H253 121.2 . . ?
N33 C263 C253 127.6(3) . . ?
N33 C263 C213 111.8(3) . . ?
C253 C263 C213 120.6(3) . . ?
C203 C273 H27G 109.5 . . ?
C203 C273 H27H 109.5 . . ?
H27G C273 H27H 109.5 . . ?
C203 C273 H27I 109.5 . . ?
H27G C273 H27I 109.5 . . ?
H27H C273 H27I 109.5 . . ?
P3 C283 H28G 109.5 . . ?
P3 C283 H28H 109.5 . . ?
H28G C283 H28H 109.5 . . ?
P3 C283 H28I 109.5 . . ?
H28G C283 H28I 109.5 . . ?
H28H C283 H28I 109.5 . . ?
C14 P4 C104 109.90(16) . . ?
C14 P4 C194 110.13(16) . . ?
C104 P4 C194 111.93(16) . . ?
C14 P4 C284 108.64(15) . . ?
C104 P4 C284 108.37(17) . . ?
C194 P4 C284 107.79(18) . . ?
C84 N14 C14 104.1(2) . . ?
C84 N14 Cu3 120.45(19) . 2_666 ?
C14 N14 Cu3 135.4(2) . 2_666 ?
C174 N24 C104 105.2(3) . . ?
C174 N24 Cu4 126.1(2) . . ?
C104 N24 Cu4 127.0(2) . . ?
C264 N34 C194 104.9(3) . . ?
C264 N34 Cu4 127.7(2) . . ?
C194 N34 Cu4 127.0(2) . . ?
N14 C14 C24 113.2(3) . . ?
N14 C14 P4 121.8(2) . . ?
C24 C14 P4 124.9(2) . . ?
C14 C24 C34 104.8(3) . . ?
C14 C24 C94 128.2(3) . . ?
C34 C24 C94 127.0(3) . . ?
C44 C34 C24 134.7(3) . . ?
C44 C34 C84 119.0(3) . . ?
C24 C34 C84 106.3(3) . . ?
C54 C44 C34 119.3(3) . . ?
C54 C44 H44 120.3 . . ?
C34 C44 H44 120.3 . . ?
C44 C54 C64 121.4(3) . . ?
C44 C54 H54 119.3 . . ?
C64 C54 H54 119.3 . . ?
C74 C64 C54 121.5(3) . . ?
C74 C64 H64 119.3 . . ?
C54 C64 H64 119.3 . . ?
C64 C74 C84 117.7(3) . . ?
C64 C74 H74 121.1 . . ?
C84 C74 H74 121.1 . . ?
N14 C84 C74 127.4(3) . . ?
N14 C84 C34 111.6(3) . . ?
C74 C84 C34 121.0(3) . . ?
C24 C94 H94A 109.5 . . ?
C24 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C24 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N24 C104 C114 112.6(3) . . ?
N24 C104 P4 118.7(3) . . ?
C114 C104 P4 128.5(2) . . ?
C104 C114 C124 104.8(3) . . ?
C104 C114 C184 130.9(4) . . ?
C124 C114 C184 124.3(4) . . ?
C134 C124 C114 134.1(4) . . ?
C134 C124 C174 119.2(3) . . ?
C114 C124 C174 106.6(3) . . ?
C144 C134 C124 118.6(4) . . ?
C144 C134 H134 120.7 . . ?
C124 C134 H134 120.7 . . ?
C134 C144 C154 121.5(4) . . ?
C134 C144 H144 119.3 . . ?
C154 C144 H144 119.3 . . ?
C164 C154 C144 121.6(4) . . ?
C164 C154 H154 119.2 . . ?
C144 C154 H154 119.2 . . ?
C154 C164 C174 118.3(4) . . ?
C154 C164 H164 120.9 . . ?
C174 C164 H164 120.9 . . ?
N24 C174 C164 128.4(3) . . ?
N24 C174 C124 110.8(3) . . ?
C164 C174 C124 120.8(3) . . ?
C114 C184 H18L 109.5 . . ?
C114 C184 H18M 109.5 . . ?
H18L C184 H18M 109.5 . . ?
C114 C184 H18N 109.5 . . ?
H18L C184 H18N 109.5 . . ?
H18M C184 H18N 109.5 . . ?
N34 C194 C204 112.6(3) . . ?
N34 C194 P4 119.3(3) . . ?
C204 C194 P4 127.9(3) . . ?
C194 C204 C214 104.8(3) . . ?
C194 C204 C274 130.5(4) . . ?
C214 C204 C274 124.7(4) . . ?
C204 C214 C224 133.9(4) . . ?
C204 C214 C264 106.4(4) . . ?
C224 C214 C264 119.6(4) . . ?
C204 C214 K4 108.3(3) . . ?
C224 C214 K4 81.4(3) . . ?
C264 C214 K4 77.0(2) . . ?
C234 C224 C214 119.7(5) . . ?
C234 C224 K4 82.8(3) . . ?
C214 C224 K4 72.0(3) . . ?
C234 C224 H224 120.2 . . ?
C214 C224 H224 120.2 . . ?
K4 C224 H224 115.7 . . ?
C224 C234 C244 120.7(5) . . ?
C224 C234 K4 72.8(3) . . ?
C244 C234 K4 78.7(3) . . ?
C224 C234 H234 119.6 . . ?
C244 C234 H234 119.6 . . ?
K4 C234 H234 119.9 . . ?
C254 C244 C234 121.5(4) . . ?
C254 C244 K4 74.1(2) . . ?
C234 C244 K4 76.3(3) . . ?
C254 C244 H244 119.3 . . ?
C234 C244 H244 119.3 . . ?
K4 C244 H244 121.5 . . ?
C244 C254 C264 118.6(4) . . ?
C244 C254 K4 81.4(3) . . ?
C264 C254 K4 70.4(2) . . ?
C244 C254 H254 120.7 . . ?
C264 C254 H254 120.7 . . ?
K4 C254 H254 118.4 . . ?
N34 C264 C254 128.8(3) . . ?
N34 C264 C214 111.3(3) . . ?
C254 C264 C214 119.9(4) . . ?
N34 C264 K4 108.3(2) . . ?
C254 C264 K4 83.5(2) . . ?
C214 C264 K4 75.8(2) . . ?
C204 C274 H27J 109.5 . . ?
C204 C274 H27K 109.5 . . ?
H27J C274 H27K 109.5 . . ?
C204 C274 H27L 109.5 . . ?
H27J C274 H27L 109.5 . . ?
H27K C274 H27L 109.5 . . ?
P4 C284 H28J 109.5 . . ?
P4 C284 H28K 109.5 . . ?
H28J C284 H28K 109.5 . . ?
P4 C284 H28L 109.5 . . ?
H28J C284 H28L 109.5 . . ?
H28K C284 H28L 109.5 . . ?
C57 N17 C17 115.9(3) . . ?
C57 N17 K3 123.1(2) . . ?
C17 N17 K3 121.0(3) . . ?
N17 C17 C27 123.8(4) . . ?
N17 C17 H17 118.1 . . ?
C27 C17 H17 118.1 . . ?
C37 C27 C17 118.2(3) . . ?
C37 C27 H27 120.9 . . ?
C17 C27 H27 120.9 . . ?
C27 C37 C47 119.2(4) . . ?
C27 C37 H37 120.4 . . ?
C47 C37 H37 120.4 . . ?
C57 C47 C37 118.5(4) . . ?
C57 C47 H47 120.7 . . ?
C37 C47 H47 120.7 . . ?
N17 C57 C47 124.3(4) . . ?
N17 C57 H57 117.8 . . ?
C47 C57 H57 117.8 . . ?
C67 N27 C107 115.0(4) . . ?
C67 N27 K3 106.8(3) . . ?
C107 N27 K3 137.6(3) . . ?
N27 C67 C77 124.5(5) . . ?
N27 C67 K3 51.6(3) . . ?
C77 C67 K3 173.0(3) . . ?
N27 C67 H67 117.8 . . ?
C77 C67 H67 117.8 . . ?
K3 C67 H67 66.5 . . ?
C87 C77 C67 118.8(5) . . ?
C87 C77 H77 120.6 . . ?
C67 C77 H77 120.6 . . ?
C77 C87 C97 118.8(5) . . ?
C77 C87 H87 120.6 . . ?
C97 C87 H87 120.6 . . ?
C87 C97 C107 118.2(5) . . ?
C87 C97 H97 120.9 . . ?
C107 C97 H97 120.9 . . ?
N27 C107 C97 124.6(5) . . ?
N27 C107 H107 117.7 . . ?
C97 C107 H107 117.7 . . ?
C11E N3E C15E 117.4(9) . . ?
C11E N3E K3 105.1(10) . . ?
C15E N3E K3 137.4(11) . . ?
N3E C11E C12E 124.1(9) . . ?
N3E C11E K3 52.3(9) . . ?
C12E C11E K3 175.6(10) . . ?
N3E C11E H11E 118.0 . . ?
C12E C11E H11E 118.0 . . ?
K3 C11E H11E 65.7 . . ?
C13E C12E C11E 116.5(9) . . ?
C13E C12E H12E 121.8 . . ?
C11E C12E H12E 121.8 . . ?
C12E C13E C14E 121.4(9) . . ?
C12E C13E H13E 119.3 . . ?
C14E C13E H13E 119.3 . . ?
C13E C14E C15E 117.9(9) . . ?
C13E C14E H14E 121.0 . . ?
C15E C14E H14E 121.0 . . ?
N3E C15E C14E 122.7(9) . . ?
N3E C15E H15E 118.7 . . ?
C14E C15E H15E 118.7 . . ?
C11F N3F C15F 116.3(7) . . ?
C11F N3F K3 112.8(6) . . ?
C15F N3F K3 130.8(6) . . ?
N3F C11F C12F 124.7(7) . . ?
N3F C11F H11F 117.7 . . ?
C12F C11F H11F 117.7 . . ?
C13F C12F C11F 116.6(7) . . ?
C13F C12F H12F 121.7 . . ?
C11F C12F H12F 121.7 . . ?
C12F C13F C14F 120.9(7) . . ?
C12F C13F H13F 119.5 . . ?
C14F C13F H13F 119.5 . . ?
C13F C14F C15F 117.9(7) . . ?
C13F C14F H14F 121.0 . . ?
C15F C14F H14F 121.0 . . ?
N3F C15F C14F 123.6(7) . . ?
N3F C15F H15F 118.2 . . ?
C14F C15F H15F 118.2 . . ?
C58 N18 C18 118.5(4) . . ?
C58 N18 K4 110.4(3) . . ?
C18 N18 K4 121.3(3) . . ?
N18 C18 C28 121.4(5) . . ?
N18 C18 H18 119.3 . . ?
C28 C18 H18 119.3 . . ?
C38 C28 C18 117.1(5) . . ?
C38 C28 H28 121.4 . . ?
C18 C28 H28 121.4 . . ?
C48 C38 C28 120.4(5) . . ?
C48 C38 H38 119.8 . . ?
C28 C38 H38 119.8 . . ?
C38 C48 C58 119.3(5) . . ?
C38 C48 H48 120.4 . . ?
C58 C48 H48 120.4 . . ?
N18 C58 C48 123.3(5) . . ?
N18 C58 K4 48.7(3) . . ?
C48 C58 K4 153.0(3) . . ?
N18 C58 H58 118.3 . . ?
C48 C58 H58 118.3 . . ?
K4 C58 H58 75.9 . . ?
C68 N28 C108 116.0(4) . . ?
C68 N28 K4 134.0(3) . . ?
C108 N28 K4 110.0(3) . . ?
N28 C68 C78 123.6(5) . . ?
N28 C68 H68 118.2 . . ?
C78 C68 H68 118.2 . . ?
C88 C78 C68 118.8(4) . . ?
C88 C78 H78 120.6 . . ?
C68 C78 H78 120.6 . . ?
C98 C88 C78 119.1(5) . . ?
C98 C88 H88 120.4 . . ?
C78 C88 H88 120.4 . . ?
C88 C98 C108 118.4(5) . . ?
C88 C98 H98 120.8 . . ?
C108 C98 H98 120.8 . . ?
N28 C108 C98 124.0(5) . . ?
N28 C108 H108 118.0 . . ?
C98 C108 H108 118.0 . . ?
C118 N38 C158 115.6(5) . . ?
C118 N38 K4 125.9(5) . . ?
C158 N38 K4 113.3(5) . . ?
N38 C118 C128 123.4(6) . . ?
N38 C118 H118 118.3 . . ?
C128 C118 H118 118.3 . . ?
C138 C128 C118 117.9(6) . . ?
C138 C128 H128 121.0 . . ?
C118 C128 H128 121.0 . . ?
C128 C138 C148 121.1(6) . . ?
C128 C138 H138 119.5 . . ?
C148 C138 H138 119.5 . . ?
C138 C148 C158 117.1(6) . . ?
C138 C148 H148 121.5 . . ?
C158 C148 H148 121.5 . . ?
N38 C158 C148 124.9(6) . . ?
N38 C158 K4 45.7(3) . . ?
C148 C158 K4 159.3(4) . . ?
N38 C158 H158 117.6 . . ?
C148 C158 H158 117.6 . . ?
K4 C158 H158 75.1 . . ?
C1G N1G C5G 117.9(9) . . ?
N1G C1G C2G 121.3(9) . . ?
N1G C1G H1G 119.3 . . ?
C2G C1G H1G 119.3 . . ?
C3G C2G C1G 118.7(9) . . ?
C3G C2G H2G 120.6 . . ?
C1G C2G H2G 120.6 . . ?
C2G C3G C4G 122.1(9) . . ?
C2G C3G H3G 119.0 . . ?
C4G C3G H3G 119.0 . . ?
C3G C4G C5G 116.0(9) . . ?
C3G C4G H4G 122.0 . . ?
C5G C4G H4G 122.0 . . ?
N1G C5G C4G 124.0(9) . . ?
N1G C5G H5G 118.0 . . ?
C4G C5G H5G 118.0 . . ?
C1H N1H C5H 117.3(8) . . ?
N1H C1H C2H 121.7(8) . . ?
N1H C1H H1H 119.2 . . ?
C2H C1H H1H 119.2 . . ?
C3H C2H C1H 118.9(8) . . ?
C3H C2H H2H 120.6 . . ?
C1H C2H H2H 120.6 . . ?
C2H C3H C4H 121.5(8) . . ?
C2H C3H H3H 119.2 . . ?
C4H C3H H3H 119.2 . . ?
C3H C4H C5H 116.8(8) . . ?
C3H C4H H4H 121.6 . . ?
C5H C4H H4H 121.6 . . ?
N1H C5H C4H 123.8(8) . . ?
N1H C5H H5H 118.1 . . ?
C4H C5H H5H 118.1 . . ?
C6G N2G C10G 117.3(9) . . ?
N2G C6G C7G 123.0(9) . . ?
N2G C6G H6G 118.5 . . ?
C7G C6G H6G 118.5 . . ?
C8G C7G C6G 118.3(9) . . ?
C8G C7G H7G 120.9 . . ?
C6G C7G H7G 120.9 . . ?
C7G C8G C9G 120.4(9) . . ?
C7G C8G H8G 119.8 . . ?
C9G C8G H8G 119.8 . . ?
C8G C9G C10G 118.0(8) . . ?
C8G C9G H9G 121.0 . . ?
C10G C9G H9G 121.0 . . ?
N2G C10G C9G 123.1(9) . . ?
N2G C10G H10G 118.5 . . ?
C9G C10G H10G 118.5 . . ?
C6H N2H C10H 118.6(9) . . ?
N2H C6H C7H 123.4(9) . . ?
N2H C6H H6H 118.3 . . ?
C7H C6H H6H 118.3 . . ?
C8H C7H C6H 116.8(9) . . ?
C8H C7H H7H 121.6 . . ?
C6H C7H H7H 121.6 . . ?
C9H C8H C7H 121.3(9) . . ?
C9H C8H H8H 119.3 . . ?
C7H C8H H8H 119.3 . . ?
C8H C9H C10H 119.0(9) . . ?
C8H C9H H9H 120.5 . . ?
C10H C9H H9H 120.5 . . ?
N2H C10H C9H 120.9(9) . . ?
N2H C10H H10H 119.6 . . ?
C9H C10H H10H 119.6 . . ?
C11G N3G C15G 116.4(7) . . ?
N3G C11G C12G 123.0(7) . . ?
N3G C11G H11G 118.5 . . ?
C12G C11G H11G 118.5 . . ?
C13G C12G C11G 117.9(7) . . ?
C13G C12G H12G 121.1 . . ?
C11G C12G H12G 121.1 . . ?
C14G C13G C12G 121.0(8) . . ?
C14G C13G H13G 119.5 . . ?
C12G C13G H13G 119.5 . . ?
C13G C14G C15G 117.5(7) . . ?
C13G C14G H14G 121.2 . . ?
C15G C14G H14G 121.2 . . ?
N3G C15G C14G 124.2(8) . . ?
N3G C15G H15G 117.9 . . ?
C14G C15G H15G 117.9 . . ?
C11H N3H C15H 116.5(8) . . ?
N3H C11H C12H 124.0(9) . . ?
N3H C11H H11H 118.0 . . ?
C12H C11H H11H 118.0 . . ?
C13H C12H C11H 117.7(8) . . ?
C13H C12H C13H 91.1(7) . 2_665 ?
C11H C12H C13H 150.4(8) . 2_665 ?
C13H C12H H12H 121.2 . . ?
C11H C12H H12H 121.2 . . ?
C13H C12H H12H 30.9 2_665 . ?
C12H C13H C14H 120.7(8) . . ?
C12H C13H H13H 119.6 . . ?
C14H C13H H13H 119.6 . . ?
C12H C13H H13H 31.6 2_665 . ?
C13H C14H C15H 118.1(8) . . ?
C13H C14H H14H 121.0 . . ?
C15H C14H H14H 121.0 . . ?
N3H C15H C14H 122.9(8) . . ?
N3H C15H H15H 118.5 . . ?
C14H C15H H15H 118.5 . . ?

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
C81 N11 C11 C21 1.0(4) . . . . ?
Cu1 N11 C11 C21 -161.6(2) . . . . ?
C81 N11 C11 P1 177.3(2) . . . . ?
Cu1 N11 C11 P1 14.7(4) . . . . ?
C191 P1 C11 N11 140.4(2) . . . . ?
C101 P1 C11 N11 17.9(3) . . . . ?
C281 P1 C11 N11 -101.6(3) . . . . ?
C191 P1 C11 C21 -43.8(3) . . . . ?
C101 P1 C11 C21 -166.3(3) . . . . ?
C281 P1 C11 C21 74.2(3) . . . . ?
N11 C11 C21 C31 -0.6(4) . . . . ?
P1 C11 C21 C31 -176.8(2) . . . . ?
N11 C11 C21 C91 177.8(4) . . . . ?
P1 C11 C21 C91 1.6(5) . . . . ?
C11 C21 C31 C41 -177.9(4) . . . . ?
C91 C21 C31 C41 3.6(7) . . . . ?
C11 C21 C31 C81 0.1(4) . . . . ?
C91 C21 C31 C81 -178.4(4) . . . . ?
C21 C31 C41 C51 177.2(4) . . . . ?
C81 C31 C41 C51 -0.6(6) . . . . ?
C21 C31 C41 K1 -121.9(4) . . . . ?
C81 C31 C41 K1 60.4(3) . . . . ?
C31 C41 C51 C61 0.1(8) . . . . ?
K1 C41 C51 C61 -76.0(5) . . . . ?
C31 C41 C51 K1 76.2(4) . . . . ?
C41 C51 C61 C71 0.8(8) . . . . ?
K1 C51 C61 C71 -84.5(5) . . . . ?
C41 C51 C61 K1 85.3(5) . . . . ?
C51 C61 C71 C81 -1.3(7) . . . . ?
K1 C61 C71 C81 -78.1(4) . . . . ?
C51 C61 C71 K1 76.8(5) . . . . ?
C11 N11 C81 C71 177.8(4) . . . . ?
Cu1 N11 C81 C71 -19.9(5) . . . . ?
C11 N11 C81 C31 -0.9(4) . . . . ?
Cu1 N11 C81 C31 161.4(2) . . . . ?
C61 C71 C81 N11 -177.8(4) . . . . ?
K1 C71 C81 N11 119.8(3) . . . . ?
C61 C71 C81 C31 0.9(6) . . . . ?
K1 C71 C81 C31 -61.5(3) . . . . ?
C41 C31 C81 N11 178.9(3) . . . . ?
C21 C31 C81 N11 0.5(4) . . . . ?
C41 C31 C81 C71 0.0(6) . . . . ?
C21 C31 C81 C71 -178.3(3) . . . . ?
C171 N21 C101 C111 -0.3(3) . . . . ?
Cu1 N21 C101 C111 -163.9(2) . . . . ?
C171 N21 C101 P1 -173.5(2) . . . . ?
Cu1 N21 C101 P1 23.0(4) . . . . ?
C191 P1 C101 N21 -160.0(2) . . . . ?
C11 P1 C101 N21 -37.5(3) . . . . ?
C281 P1 C101 N21 81.0(3) . . . . ?
C191 P1 C101 C111 27.9(3) . . . . ?
C11 P1 C101 C111 150.4(3) . . . . ?
C281 P1 C101 C111 -91.1(3) . . . . ?
N21 C101 C111 C121 0.7(4) . . . . ?
P1 C101 C111 C121 173.2(2) . . . . ?
N21 C101 C111 C181 -176.6(4) . . . . ?
P1 C101 C111 C181 -4.0(6) . . . . ?
C101 C111 C121 C171 -0.7(4) . . . . ?
C181 C111 C121 C171 176.6(4) . . . . ?
C101 C111 C121 C131 -178.0(4) . . . . ?
C181 C111 C121 C131 -0.6(7) . . . . ?
C171 C121 C131 C141 0.7(6) . . . . ?
C111 C121 C131 C141 177.7(4) . . . . ?
C121 C131 C141 C151 1.3(8) . . . . ?
C131 C141 C151 C161 -1.1(8) . . . . ?
C141 C151 C161 C171 -1.1(6) . . . . ?
C101 N21 C171 C121 -0.2(4) . . . . ?
Cu1 N21 C171 C121 163.8(2) . . . . ?
C101 N21 C171 C161 -178.8(3) . . . . ?
Cu1 N21 C171 C161 -14.8(5) . . . . ?
C111 C121 C171 N21 0.6(4) . . . . ?
C131 C121 C171 N21 178.3(3) . . . . ?
C111 C121 C171 C161 179.3(3) . . . . ?
C131 C121 C171 C161 -3.0(5) . . . . ?
C151 C161 C171 N21 -178.4(4) . . . . ?
C151 C161 C171 C121 3.1(5) . . . . ?
C261 N31 C191 C201 0.0(4) . . . . ?
Cu2 N31 C191 C201 173.9(3) 2 . . . ?
C261 N31 C191 P1 176.7(3) . . . . ?
Cu2 N31 C191 P1 -9.4(5) 2 . . . ?
C101 P1 C191 N31 -113.9(3) . . . . ?
C11 P1 C191 N31 121.8(3) . . . . ?
C281 P1 C191 N31 5.0(3) . . . . ?
C101 P1 C191 C201 62.4(3) . . . . ?
C11 P1 C191 C201 -61.8(3) . . . . ?
C281 P1 C191 C201 -178.7(3) . . . . ?
N31 C191 C201 C211 0.8(4) . . . . ?
P1 C191 C201 C211 -175.8(2) . . . . ?
N31 C191 C201 C271 178.5(3) . . . . ?
P1 C191 C201 C271 1.9(5) . . . . ?
C191 C201 C211 C221 178.2(4) . . . . ?
C271 C201 C211 C221 0.4(7) . . . . ?
C191 C201 C211 C261 -1.3(4) . . . . ?
C271 C201 C211 C261 -179.0(4) . . . . ?
C201 C211 C221 C231 -179.6(5) . . . . ?
C261 C211 C221 C231 -0.2(7) . . . . ?
C211 C221 C231 C241 -2.0(9) . . . . ?
C221 C231 C241 C251 2.0(10) . . . . ?
C231 C241 C251 C261 0.4(9) . . . . ?
C191 N31 C261 C251 178.4(4) . . . . ?
Cu2 N31 C261 C251 3.3(6) 2 . . . ?
C191 N31 C261 C211 -0.8(4) . . . . ?
Cu2 N31 C261 C211 -175.9(2) 2 . . . ?
C241 C251 C261 N31 178.3(5) . . . . ?
C241 C251 C261 C211 -2.6(7) . . . . ?
C201 C211 C261 N31 1.3(4) . . . . ?
C221 C211 C261 N31 -178.2(4) . . . . ?
C201 C211 C261 C251 -177.9(4) . . . . ?
C221 C211 C261 C251 2.6(6) . . . . ?
C82 N12 C12 C22 0.2(4) . . . . ?
Cu2 N12 C12 C22 166.0(2) . . . . ?
C82 N12 C12 P2 173.1(3) . . . . ?
Cu2 N12 C12 P2 -21.0(4) . . . . ?
C192 P2 C12 N12 165.9(2) . . . . ?
C102 P2 C12 N12 43.9(3) . . . . ?
C282 P2 C12 N12 -74.3(3) . . . . ?
C192 P2 C12 C22 -22.3(4) . . . . ?
C102 P2 C12 C22 -144.3(3) . . . . ?
C282 P2 C12 C22 97.4(3) . . . . ?
N12 C12 C22 C32 -0.4(4) . . . . ?
P2 C12 C22 C32 -172.5(3) . . . . ?
N12 C12 C22 C92 -179.5(4) . . . . ?
P2 C12 C22 C92 8.5(6) . . . . ?
N12 C12 C22 K1 86.2(3) . . . . ?
P2 C12 C22 K1 -85.8(3) . . . . ?
C12 C22 C32 C42 178.5(5) . . . . ?
C92 C22 C32 C42 -2.3(7) . . . . ?
K1 C22 C32 C42 71.3(5) . . . . ?
C12 C22 C32 C82 0.5(4) . . . . ?
C92 C22 C32 C82 179.7(4) . . . . ?
K1 C22 C32 C82 -106.7(3) . . . . ?
C12 C22 C32 K1 107.2(3) . . . . ?
C92 C22 C32 K1 -73.6(3) . . . . ?
C22 C32 C42 C52 -177.9(5) . . . . ?
C82 C32 C42 C52 -0.1(7) . . . . ?
K1 C32 C42 C52 -113.1(5) . . . . ?
C32 C42 C52 C62 -1.3(8) . . . . ?
C42 C52 C62 C72 1.1(9) . . . . ?
C52 C62 C72 C82 0.6(9) . . . . ?
C12 N12 C82 C72 179.5(4) . . . . ?
Cu2 N12 C82 C72 13.3(6) . . . . ?
C12 N12 C82 C32 0.2(4) . . . . ?
Cu2 N12 C82 C32 -166.0(3) . . . . ?
C62 C72 C82 N12 178.7(5) . . . . ?
C62 C72 C82 C32 -2.0(7) . . . . ?
C42 C32 C82 N12 -178.8(4) . . . . ?
C22 C32 C82 N12 -0.5(4) . . . . ?
K1 C32 C82 N12 -77.8(3) . . . . ?
C42 C32 C82 C72 1.8(6) . . . . ?
C22 C32 C82 C72 -179.9(4) . . . . ?
K1 C32 C82 C72 102.8(4) . . . . ?
C172 N22 C102 C112 -0.5(5) . . . . ?
Cu2 N22 C102 C112 173.0(3) . . . . ?
C172 N22 C102 P2 -178.6(3) . . . . ?
Cu2 N22 C102 P2 -5.1(4) . . . . ?
C192 P2 C102 N22 -154.0(3) . . . . ?
C12 P2 C102 N22 -30.7(4) . . . . ?
C282 P2 C102 N22 86.9(3) . . . . ?
C192 P2 C102 C112 28.2(5) . . . . ?
C12 P2 C102 C112 151.6(4) . . . . ?
C282 P2 C102 C112 -90.9(4) . . . . ?
N22 C102 C112 C122 0.1(6) . . . . ?
P2 C102 C112 C122 178.1(3) . . . . ?
N22 C102 C112 C182 -176.6(7) . . . . ?
P2 C102 C112 C182 1.3(10) . . . . ?
C102 C112 C122 C172 0.3(6) . . . . ?
C182 C112 C122 C172 177.3(7) . . . . ?
C102 C112 C122 C132 -178.7(6) . . . . ?
C182 C112 C122 C132 -1.8(11) . . . . ?
C172 C122 C132 C142 1.6(8) . . . . ?
C112 C122 C132 C142 -179.5(6) . . . . ?
C122 C132 C142 C152 0.1(9) . . . . ?
C122 C132 C142 K2 77.1(6) . . . . ?
C132 C142 C152 C162 -0.9(7) . . . . ?
K2 C142 C152 C162 -87.7(3) . . . . ?
C132 C142 C152 K2 86.9(5) . . . . ?
C142 C152 C162 C172 -0.1(6) . . . . ?
K2 C152 C162 C172 -79.6(3) . . . . ?
C102 N22 C172 C162 -178.1(3) . . . . ?
Cu2 N22 C172 C162 8.7(5) . . . . ?
C102 N22 C172 C122 0.7(4) . . . . ?
Cu2 N22 C172 C122 -172.5(3) . . . . ?
C152 C162 C172 N22 -179.5(3) . . . . ?
C152 C162 C172 C122 1.7(5) . . . . ?
C132 C122 C172 N22 178.5(4) . . . . ?
C112 C122 C172 N22 -0.7(5) . . . . ?
C132 C122 C172 C162 -2.5(7) . . . . ?
C112 C122 C172 C162 178.3(4) . . . . ?
C262 N32 C192 C202 0.4(4) . . . . ?
Cu1 N32 C192 C202 -175.9(2) . . . . ?
C262 N32 C192 P2 174.0(2) . . . . ?
Cu1 N32 C192 P2 -2.3(4) . . . . ?
C12 P2 C192 N32 126.3(3) . . . . ?
C102 P2 C192 N32 -109.8(3) . . . . ?
C282 P2 C192 N32 8.3(3) . . . . ?
C12 P2 C192 C202 -60.8(3) . . . . ?
C102 P2 C192 C202 63.0(3) . . . . ?
C282 P2 C192 C202 -178.8(3) . . . . ?
N32 C192 C202 C212 -0.4(4) . . . . ?
P2 C192 C202 C212 -173.8(3) . . . . ?
N32 C192 C202 C272 177.8(4) . . . . ?
P2 C192 C202 C272 4.3(6) . . . . ?
C192 C202 C212 C222 179.3(5) . . . . ?
C272 C202 C212 C222 1.1(8) . . . . ?
C192 C202 C212 C262 0.2(4) . . . . ?
C272 C202 C212 C262 -178.0(4) . . . . ?
C202 C212 C222 C232 -179.4(5) . . . . ?
C262 C212 C222 C232 -0.4(7) . . . . ?
C212 C222 C232 C242 1.3(8) . . . . ?
C222 C232 C242 C252 -0.8(9) . . . . ?
C232 C242 C252 C262 -0.7(8) . . . . ?
C192 N32 C262 C252 -178.3(4) . . . . ?
Cu1 N32 C262 C252 -1.4(5) . . . . ?
C192 N32 C262 C212 -0.2(4) . . . . ?
Cu1 N32 C262 C212 176.6(2) . . . . ?
C242 C252 C262 N32 179.5(4) . . . . ?
C242 C252 C262 C212 1.6(6) . . . . ?
C222 C212 C262 N32 -179.3(4) . . . . ?
C202 C212 C262 N32 0.0(4) . . . . ?
C222 C212 C262 C252 -1.1(6) . . . . ?
C202 C212 C262 C252 178.2(4) . . . . ?
C55 N15 C15 C25 -0.3(2) . . . . ?
K1 N15 C15 C25 138.8(3) . . . . ?
N15 C15 C25 C35 0.1(3) . . . . ?
C15 C25 C35 C45 -0.3(6) . . . . ?
C25 C35 C45 C55 0.8(7) . . . . ?
C15 N15 C55 C45 0.9(5) . . . . ?
K1 N15 C55 C45 -143.5(4) . . . . ?
C15 N15 C55 K1 144.4(3) . . . . ?
C35 C45 C55 N15 -1.1(7) . . . . ?
C35 C45 C55 K1 -68.5(9) . . . . ?
C105 N25 C65 C75 0.1(2) . . . . ?
K1 N25 C65 C75 -178.9(3) . . . . ?
N25 C65 C75 C85 0.3(2) . . . . ?
C65 C75 C85 C95 -0.8(4) . . . . ?
C75 C85 C95 C105 0.8(5) . . . . ?
C65 N25 C105 C95 0.0(4) . . . . ?
K1 N25 C105 C95 179.2(3) . . . . ?
C85 C95 C105 N25 -0.4(5) . . . . ?
C15A N3A C11A C12A 0.0(3) . . . . ?
K1 N3A C11A C12A -161.6(4) . . . . ?
N3A C11A C12A C13A 0.2(3) . . . . ?
C11A C12A C13A C14A -0.6(7) . . . . ?
C12A C13A C14A C15A 0.7(9) . . . . ?
C11A N3A C15A C14A 0.1(7) . . . . ?
K1 N3A C15A C14A 161.0(5) . . . . ?
C13A C14A C15A N3A -0.5(9) . . . . ?
C15B N3B C11B C12B -0.1(3) . . . . ?
K1 N3B C11B C12B -163.2(13) . . . . ?
N3B C11B C12B C13B 0.1(3) . . . . ?
C11B C12B C13B C14B -0.4(7) . . . . ?
C12B C13B C14B C15B 0.6(10) . . . . ?
C11B N3B C15B C14B 0.3(8) . . . . ?
K1 N3B C15B C14B 162.6(14) . . . . ?
C13B C14B C15B N3B -0.6(10) . . . . ?
C56 N16 C16 C26 -0.1(2) . . . . ?
K2 N16 C16 C26 173.67(19) . . . . ?
N16 C16 C26 C36 -0.5(2) . . . . ?
C16 C26 C36 C46 1.2(4) . . . . ?
C26 C36 C46 C56 -1.3(5) . . . . ?
C16 N16 C56 C46 -0.1(4) . . . . ?
K2 N16 C56 C46 -173.9(3) . . . . ?
C36 C46 C56 N16 0.8(5) . . . . ?
C106 N26 C66 C76 -0.2(3) . . . . ?
K2 N26 C66 C76 146.5(3) . . . . ?
N26 C66 C76 C86 -0.5(3) . . . . ?
C66 C76 C86 C96 1.2(6) . . . . ?
C76 C86 C96 C106 -1.3(7) . . . . ?
C66 N26 C106 C96 0.2(6) . . . . ?
K2 N26 C106 C96 -145.2(4) . . . . ?
C86 C96 C106 N26 0.5(8) . . . . ?
C15C N3C C11C C12C 0.0(3) . . . . ?
K2 N3C C11C C12C -170.2(4) . . . . ?
N3C C11C C12C C13C 0.0(3) . . . . ?
C11C C12C C13C C14C 0.0(7) . . . . ?
C12C C13C C14C C15C 0.1(9) . . . . ?
C11C N3C C15C C14C 0.1(7) . . . . ?
K2 N3C C15C C14C 168.3(6) . . . . ?
C13C C14C C15C N3C -0.2(9) . . . . ?
C15D N3D C11D C12D 0.3(3) . . . . ?
K2 N3D C11D C12D -172.7(10) . . . . ?
N3D C11D C12D C13D -0.3(3) . . . . ?
C11D C12D C13D C14D 0.9(7) . . . . ?
C12D C13D C14D C15D -1.6(10) . . . . ?
C11D N3D C15D C14D -1.1(8) . . . . ?
K2 N3D C15D C14D 170.8(12) . . . . ?
C13D C14D C15D N3D 1.7(10) . . . . ?
C20C N4C C16C C17C -0.3(3) . . . . ?
K2 N4C C16C C17C 176.1(6) . . . . ?
N4C C16C C17C C18C -0.4(3) . . . . ?
C16C C17C C18C C19C 0.7(7) . . . . ?
C17C C18C C19C C20C -0.4(9) . . . . ?
C16C N4C C20C C19C 0.7(7) . . . . ?
K2 N4C C20C C19C -175.7(7) . . . . ?
C18C C19C C20C N4C -0.4(10) . . . . ?
C20D N4D C16D C17D -0.1(3) . . . . ?
K2 N4D C16D C17D -175.1(9) . . . . ?
N4D C16D C17D C18D 0.4(3) . . . . ?
C16D C17D C18D C19D -1.3(7) . . . . ?
C17D C18D C19D C20D 1.8(9) . . . . ?
C16D N4D C20D C19D 0.7(8) . . . . ?
K2 N4D C20D C19D 177.0(8) . . . . ?
C18D C19D C20D N4D -1.6(10) . . . . ?
C83 N13 C13 C23 -0.7(4) . . . . ?
Cu3 N13 C13 C23 -176.8(2) . . . . ?
K3 N13 C13 C23 -67.9(2) . . . . ?
C83 N13 C13 P3 -175.5(2) . . . . ?
Cu3 N13 C13 P3 8.4(4) . . . . ?
K3 N13 C13 P3 117.3(2) . . . . ?
C83 N13 C13 K3 67.2(2) . . . . ?
Cu3 N13 C13 K3 -108.8(2) . . . . ?
C193 P3 C13 N13 -158.4(2) . . . . ?
C103 P3 C13 N13 -36.1(3) . . . . ?
C283 P3 C13 N13 82.8(3) . . . . ?
C193 P3 C13 C23 27.6(3) . . . . ?
C103 P3 C13 C23 149.9(3) . . . . ?
C283 P3 C13 C23 -91.2(3) . . . . ?
C193 P3 C13 K3 -76.87(18) . . . . ?
C103 P3 C13 K3 45.5(2) . . . . ?
C283 P3 C13 K3 164.40(15) . . . . ?
N13 C13 C23 C33 1.3(4) . . . . ?
P3 C13 C23 C33 175.6(2) . . . . ?
K3 C13 C23 C33 -59.0(2) . . . . ?
N13 C13 C23 C93 -177.9(3) . . . . ?
P3 C13 C23 C93 -3.6(5) . . . . ?
K3 C13 C23 C93 121.8(4) . . . . ?
N13 C13 C23 K3 60.3(2) . . . . ?
P3 C13 C23 K3 -125.3(3) . . . . ?
C13 C23 C33 C43 175.5(4) . . . . ?
C93 C23 C33 C43 -5.3(6) . . . . ?
K3 C23 C33 C43 108.9(4) . . . . ?
C13 C23 C33 C83 -1.2(4) . . . . ?
C93 C23 C33 C83 178.0(3) . . . . ?
K3 C23 C33 C83 -67.8(2) . . . . ?
C13 C23 C33 K3 66.6(2) . . . . ?
C93 C23 C33 K3 -114.2(3) . . . . ?
C23 C33 C43 C53 -176.8(4) . . . . ?
C83 C33 C43 C53 -0.3(6) . . . . ?
K3 C33 C43 C53 -73.1(5) . . . . ?
C33 C43 C53 C63 -0.4(8) . . . . ?
C43 C53 C63 C73 0.7(9) . . . . ?
C53 C63 C73 C83 -0.3(8) . . . . ?
C53 C63 C73 K3 60.4(6) . . . . ?
C13 N13 C83 C73 -177.1(4) . . . . ?
Cu3 N13 C83 C73 -1.1(5) . . . . ?
K3 N13 C83 C73 -94.9(4) . . . . ?
C13 N13 C83 C33 -0.1(4) . . . . ?
Cu3 N13 C83 C33 175.9(2) . . . . ?
K3 N13 C83 C33 82.0(2) . . . . ?
C13 N13 C83 K3 -82.2(2) . . . . ?
Cu3 N13 C83 K3 93.8(2) . . . . ?
C63 C73 C83 N13 176.2(4) . . . . ?
K3 C73 C83 N13 89.5(4) . . . . ?
C63 C73 C83 C33 -0.5(6) . . . . ?
K3 C73 C83 C33 -87.2(3) . . . . ?
C63 C73 C83 K3 86.7(4) . . . . ?
C43 C33 C83 N13 -176.4(3) . . . . ?
C23 C33 C83 N13 0.9(4) . . . . ?
K3 C33 C83 N13 -82.9(2) . . . . ?
C43 C33 C83 C73 0.8(5) . . . . ?
C23 C33 C83 C73 178.1(3) . . . . ?
K3 C33 C83 C73 94.3(3) . . . . ?
C43 C33 C83 K3 -93.5(3) . . . . ?
C23 C33 C83 K3 83.8(2) . . . . ?
C173 N23 C103 C113 0.8(4) . . . . ?
Cu3 N23 C103 C113 167.3(2) . . . . ?
C173 N23 C103 P3 176.0(2) . . . . ?
Cu3 N23 C103 P3 -17.6(4) . . . . ?
C193 P3 C103 N23 162.1(2) . . . . ?
C13 P3 C103 N23 40.6(3) . . . . ?
C283 P3 C103 N23 -77.5(3) . . . . ?
C193 P3 C103 C113 -23.5(4) . . . . ?
C13 P3 C103 C113 -145.1(3) . . . . ?
C283 P3 C103 C113 96.9(3) . . . . ?
N23 C103 C113 C123 -0.4(4) . . . . ?
P3 C103 C113 C123 -175.0(3) . . . . ?
N23 C103 C113 C183 178.9(4) . . . . ?
P3 C103 C113 C183 4.3(6) . . . . ?
C103 C113 C123 C133 -177.5(4) . . . . ?
C183 C113 C123 C133 3.1(7) . . . . ?
C103 C113 C123 C173 -0.2(4) . . . . ?
C183 C113 C123 C173 -179.6(3) . . . . ?
C113 C123 C133 C143 177.5(4) . . . . ?
C173 C123 C133 C143 0.4(6) . . . . ?
C123 C133 C143 C153 -1.2(6) . . . . ?
C133 C143 C153 C163 1.3(7) . . . . ?
C143 C153 C163 C173 -0.5(6) . . . . ?
C103 N23 C173 C163 177.1(4) . . . . ?
Cu3 N23 C173 C163 10.5(5) . . . . ?
C103 N23 C173 C123 -0.9(4) . . . . ?
Cu3 N23 C173 C123 -167.5(2) . . . . ?
C153 C163 C173 N23 -178.1(4) . . . . ?
C153 C163 C173 C123 -0.3(6) . . . . ?
C133 C123 C173 N23 178.5(3) . . . . ?
C113 C123 C173 N23 0.7(4) . . . . ?
C133 C123 C173 C163 0.3(5) . . . . ?
C113 C123 C173 C163 -177.5(3) . . . . ?
C263 N33 C193 C203 -0.6(4) . . . . ?
Cu4 N33 C193 C203 177.6(3) . . . . ?
C263 N33 C193 P3 177.5(2) . . . . ?
Cu4 N33 C193 P3 -4.4(4) . . . . ?
C103 P3 C193 N33 118.4(3) . . . . ?
C13 P3 C193 N33 -117.6(3) . . . . ?
C283 P3 C193 N33 -1.0(3) . . . . ?
C103 P3 C193 C203 -63.8(3) . . . . ?
C13 P3 C193 C203 60.2(3) . . . . ?
C283 P3 C193 C203 176.9(3) . . . . ?
N33 C193 C203 C213 1.0(4) . . . . ?
P3 C193 C203 C213 -177.1(3) . . . . ?
N33 C193 C203 C273 -179.2(4) . . . . ?
P3 C193 C203 C273 2.8(6) . . . . ?
C193 C203 C213 C223 179.9(4) . . . . ?
C273 C203 C213 C223 0.1(7) . . . . ?
C193 C203 C213 C263 -0.9(4) . . . . ?
C273 C203 C213 C263 179.3(4) . . . . ?
C263 C213 C223 C233 1.1(6) . . . . ?
C203 C213 C223 C233 -179.8(4) . . . . ?
C213 C223 C233 C243 -0.2(7) . . . . ?
C223 C233 C243 C253 -0.9(8) . . . . ?
C233 C243 C253 C263 1.0(6) . . . . ?
C193 N33 C263 C253 -179.1(3) . . . . ?
Cu4 N33 C263 C253 2.4(5) . . . . ?
C193 N33 C263 C213 -0.1(4) . . . . ?
Cu4 N33 C263 C213 -178.5(2) . . . . ?
C243 C253 C263 N33 178.8(4) . . . . ?
C243 C253 C263 C213 -0.1(5) . . . . ?
C223 C213 C263 N33 179.9(3) . . . . ?
C203 C213 C263 N33 0.6(4) . . . . ?
C223 C213 C263 C253 -1.0(5) . . . . ?
C203 C213 C263 C253 179.7(3) . . . . ?
C84 N14 C14 C24 -0.1(4) . . . . ?
Cu3 N14 C14 C24 -178.3(3) 2_666 . . . ?
C84 N14 C14 P4 -176.0(2) . . . . ?
Cu3 N14 C14 P4 5.8(5) 2_666 . . . ?
C104 P4 C14 N14 110.1(3) . . . . ?
C194 P4 C14 N14 -126.1(3) . . . . ?
C284 P4 C14 N14 -8.3(4) . . . . ?
C104 P4 C14 C24 -65.3(4) . . . . ?
C194 P4 C14 C24 58.5(4) . . . . ?
C284 P4 C14 C24 176.3(3) . . . . ?
N14 C14 C24 C34 0.4(4) . . . . ?
P4 C14 C24 C34 176.1(3) . . . . ?
N14 C14 C24 C94 -176.8(5) . . . . ?
P4 C14 C24 C94 -1.1(7) . . . . ?
C14 C24 C34 C44 -179.3(4) . . . . ?
C94 C24 C34 C44 -2.0(8) . . . . ?
C14 C24 C34 C84 -0.4(4) . . . . ?
C94 C24 C34 C84 176.8(5) . . . . ?
C24 C34 C44 C54 178.4(5) . . . . ?
C84 C34 C44 C54 -0.4(6) . . . . ?
C34 C44 C54 C64 -0.4(7) . . . . ?
C44 C54 C64 C74 1.3(7) . . . . ?
C54 C64 C74 C84 -1.4(6) . . . . ?
C14 N14 C84 C74 178.9(3) . . . . ?
Cu3 N14 C84 C74 -2.5(4) 2_666 . . . ?
C14 N14 C84 C34 -0.2(4) . . . . ?
Cu3 N14 C84 C34 178.4(2) 2_666 . . . ?
C64 C74 C84 N14 -178.4(3) . . . . ?
C64 C74 C84 C34 0.6(5) . . . . ?
C44 C34 C84 N14 179.4(3) . . . . ?
C24 C34 C84 N14 0.4(4) . . . . ?
C44 C34 C84 C74 0.3(5) . . . . ?
C24 C34 C84 C74 -178.8(3) . . . . ?
C174 N24 C104 C114 0.5(4) . . . . ?
Cu4 N24 C104 C114 166.3(2) . . . . ?
C174 N24 C104 P4 176.5(2) . . . . ?
Cu4 N24 C104 P4 -17.7(4) . . . . ?
C14 P4 C104 N24 166.5(2) . . . . ?
C194 P4 C104 N24 43.8(3) . . . . ?
C284 P4 C104 N24 -74.9(3) . . . . ?
C14 P4 C104 C114 -18.2(4) . . . . ?
C194 P4 C104 C114 -140.9(3) . . . . ?
C284 P4 C104 C114 100.4(4) . . . . ?
N24 C104 C114 C124 -0.3(4) . . . . ?
P4 C104 C114 C124 -175.9(3) . . . . ?
N24 C104 C114 C184 178.2(4) . . . . ?
P4 C104 C114 C184 2.6(7) . . . . ?
C104 C114 C124 C134 -178.9(4) . . . . ?
C184 C114 C124 C134 2.5(8) . . . . ?
C104 C114 C124 C174 0.1(4) . . . . ?
C184 C114 C124 C174 -178.6(4) . . . . ?
C114 C124 C134 C144 178.6(5) . . . . ?
C174 C124 C134 C144 -0.3(6) . . . . ?
C124 C134 C144 C154 -1.0(7) . . . . ?
C134 C144 C154 C164 1.2(7) . . . . ?
C144 C154 C164 C174 -0.1(6) . . . . ?
C104 N24 C174 C164 177.4(3) . . . . ?
Cu4 N24 C174 C164 11.4(5) . . . . ?
C104 N24 C174 C124 -0.4(4) . . . . ?
Cu4 N24 C174 C124 -166.4(2) . . . . ?
C154 C164 C174 N24 -178.8(3) . . . . ?
C154 C164 C174 C124 -1.2(5) . . . . ?
C134 C124 C174 N24 179.3(3) . . . . ?
C114 C124 C174 N24 0.2(4) . . . . ?
C134 C124 C174 C164 1.3(5) . . . . ?
C114 C124 C174 C164 -177.8(3) . . . . ?
C264 N34 C194 C204 -1.6(4) . . . . ?
Cu4 N34 C194 C204 171.2(3) . . . . ?
C264 N34 C194 P4 -176.9(2) . . . . ?
Cu4 N34 C194 P4 -4.0(4) . . . . ?
C14 P4 C194 N34 -154.8(3) . . . . ?
C104 P4 C194 N34 -32.3(3) . . . . ?
C284 P4 C194 N34 86.8(3) . . . . ?
C14 P4 C194 C204 30.8(4) . . . . ?
C104 P4 C194 C204 153.3(4) . . . . ?
C284 P4 C194 C204 -87.6(4) . . . . ?
N34 C194 C204 C214 1.0(5) . . . . ?
P4 C194 C204 C214 175.7(3) . . . . ?
N34 C194 C204 C274 -179.7(5) . . . . ?
P4 C194 C204 C274 -4.9(8) . . . . ?
C194 C204 C214 C224 -177.0(5) . . . . ?
C274 C204 C214 C224 3.6(9) . . . . ?
C194 C204 C214 C264 0.1(5) . . . . ?
C274 C204 C214 C264 -179.3(5) . . . . ?
C194 C204 C214 K4 -81.3(4) . . . . ?
C274 C204 C214 K4 99.3(5) . . . . ?
C204 C214 C224 C234 177.4(5) . . . . ?
C264 C214 C224 C234 0.6(8) . . . . ?
K4 C214 C224 C234 70.3(5) . . . . ?
C204 C214 C224 K4 107.1(6) . . . . ?
C264 C214 C224 K4 -69.6(4) . . . . ?
C214 C224 C234 C244 0.5(8) . . . . ?
K4 C224 C234 C244 65.0(5) . . . . ?
C214 C224 C234 K4 -64.5(4) . . . . ?
C224 C234 C244 C254 -0.6(8) . . . . ?
K4 C234 C244 C254 61.3(4) . . . . ?
C224 C234 C244 K4 -62.0(5) . . . . ?
C234 C244 C254 C264 -0.4(7) . . . . ?
K4 C244 C254 C264 62.0(3) . . . . ?
C234 C244 C254 K4 -62.4(4) . . . . ?
C194 N34 C264 C254 179.6(4) . . . . ?
Cu4 N34 C264 C254 6.7(5) . . . . ?
C194 N34 C264 C214 1.7(4) . . . . ?
Cu4 N34 C264 C214 -171.1(3) . . . . ?
C194 N34 C264 K4 83.1(2) . . . . ?
Cu4 N34 C264 K4 -89.7(3) . . . . ?
C244 C254 C264 N34 -176.2(4) . . . . ?
K4 C254 C264 N34 -108.3(4) . . . . ?
C244 C254 C264 C214 1.5(6) . . . . ?
K4 C254 C264 C214 69.5(3) . . . . ?
C244 C254 C264 K4 -67.9(4) . . . . ?
C204 C214 C264 N34 -1.2(5) . . . . ?
C224 C214 C264 N34 176.4(4) . . . . ?
K4 C214 C264 N34 104.4(3) . . . . ?
C204 C214 C264 C254 -179.2(4) . . . . ?
C224 C214 C264 C254 -1.7(6) . . . . ?
K4 C214 C264 C254 -73.7(3) . . . . ?
C204 C214 C264 K4 -105.5(3) . . . . ?
C224 C214 C264 K4 72.1(4) . . . . ?
C57 N17 C17 C27 0.1(2) . . . . ?
K3 N17 C17 C27 178.01(19) . . . . ?
N17 C17 C27 C37 0.4(2) . . . . ?
C17 C27 C37 C47 -1.0(4) . . . . ?
C27 C37 C47 C57 1.2(5) . . . . ?
C17 N17 C57 C47 0.1(5) . . . . ?
K3 N17 C57 C47 -177.8(3) . . . . ?
C37 C47 C57 N17 -0.7(6) . . . . ?
C107 N27 C67 C77 0.3(3) . . . . ?
K3 N27 C67 C77 172.8(3) . . . . ?
C107 N27 C67 K3 -172.5(4) . . . . ?
N27 C67 C77 C87 -0.4(3) . . . . ?
C67 C77 C87 C97 1.3(6) . . . . ?
C77 C87 C97 C107 -2.2(8) . . . . ?
C67 N27 C107 C97 -1.2(6) . . . . ?
K3 N27 C107 C97 -170.6(4) . . . . ?
C87 C97 C107 N27 2.2(8) . . . . ?
C15E N3E C11E C12E 0.1(3) . . . . ?
K3 N3E C11E C12E 176.8(10) . . . . ?
C15E N3E C11E K3 -176.7(11) . . . . ?
N3E C11E C12E C13E 0.2(3) . . . . ?
C11E C12E C13E C14E -0.4(7) . . . . ?
C12E C13E C14E C15E 0.5(10) . . . . ?
C11E N3E C15E C14E -0.1(8) . . . . ?
K3 N3E C15E C14E -175.4(15) . . . . ?
C13E C14E C15E N3E -0.2(10) . . . . ?
C15F N3F C11F C12F 0.2(3) . . . . ?
K3 N3F C11F C12F -175.1(5) . . . . ?
N3F C11F C12F C13F 0.3(3) . . . . ?
C11F C12F C13F C14F -0.9(7) . . . . ?
C12F C13F C14F C15F 0.8(9) . . . . ?
C11F N3F C15F C14F -0.3(7) . . . . ?
K3 N3F C15F C14F 174.0(7) . . . . ?
C13F C14F C15F N3F -0.2(9) . . . . ?
C58 N18 C18 C28 0.2(3) . . . . ?
K4 N18 C18 C28 143.0(3) . . . . ?
N18 C18 C28 C38 -0.2(3) . . . . ?
C18 C28 C38 C48 0.9(5) . . . . ?
C28 C38 C48 C58 -1.5(7) . . . . ?
C18 N18 C58 C48 -0.9(5) . . . . ?
K4 N18 C58 C48 -147.4(4) . . . . ?
C18 N18 C58 K4 146.5(3) . . . . ?
C38 C48 C58 N18 1.5(7) . . . . ?
C38 C48 C58 K4 -61.8(10) . . . . ?
C108 N28 C68 C78 -0.3(3) . . . . ?
K4 N28 C68 C78 178.8(3) . . . . ?
N28 C68 C78 C88 -0.2(3) . . . . ?
C68 C78 C88 C98 0.3(6) . . . . ?
C78 C88 C98 C108 0.1(7) . . . . ?
C68 N28 C108 C98 0.8(6) . . . . ?
K4 N28 C108 C98 -178.6(4) . . . . ?
C88 C98 C108 N28 -0.7(8) . . . . ?
C158 N38 C118 C128 -0.1(3) . . . . ?
K4 N38 C118 C128 152.7(3) . . . . ?
N38 C118 C128 C138 -0.2(3) . . . . ?
C118 C128 C138 C148 0.4(6) . . . . ?
C128 C138 C148 C158 -0.3(7) . . . . ?
C118 N38 C158 C148 0.3(6) . . . . ?
K4 N38 C158 C148 -156.0(4) . . . . ?
C118 N38 C158 K4 156.2(4) . . . . ?
C138 C148 C158 N38 -0.1(7) . . . . ?
C138 C148 C158 K4 -55.7(15) . . . . ?
C5G N1G C1G C2G 0.2(3) . . . . ?
N1G C1G C2G C3G -0.1(3) . . . . ?
C1G C2G C3G C4G 0.5(7) . . . . ?
C2G C3G C4G C5G -0.8(9) . . . . ?
C1G N1G C5G C4G -0.6(7) . . . . ?
C3G C4G C5G N1G 0.9(10) . . . . ?
C5H N1H C1H C2H 0.2(3) . . . . ?
N1H C1H C2H C3H 0.2(3) . . . . ?
C1H C2H C3H C4H -0.4(7) . . . . ?
C2H C3H C4H C5H 0.3(9) . . . . ?
C1H N1H C5H C4H -0.4(7) . . . . ?
C3H C4H C5H N1H 0.1(9) . . . . ?
C10G N2G C6G C7G 0.1(3) . . . . ?
N2G C6G C7G C8G 0.5(3) . . . . ?
C6G C7G C8G C9G -1.2(7) . . . . ?
C7G C8G C9G C10G 1.4(9) . . . . ?
C6G N2G C10G C9G 0.1(7) . . . . ?
C8G C9G C10G N2G -0.8(10) . . . . ?
C10H N2H C6H C7H -0.1(3) . . . . ?
N2H C6H C7H C8H -0.4(3) . . . . ?
C6H C7H C8H C9H 1.1(7) . . . . ?
C7H C8H C9H C10H -1.1(10) . . . . ?
C6H N2H C10H C9H 0.1(7) . . . . ?
C8H C9H C10H N2H 0.5(10) . . . . ?
C15G N3G C11G C12G 0.4(3) . . . . ?
N3G C11G C12G C13G 0.1(3) . . . . ?
C11G C12G C13G C14G 0.2(7) . . . . ?
C12G C13G C14G C15G -1.0(9) . . . . ?
C11G N3G C15G C14G -1.3(7) . . . . ?
C13G C14G C15G N3G 1.6(9) . . . . ?
C15H N3H C11H C12H -0.2(3) . . . . ?
N3H C11H C12H C13H 0.2(3) . . . . ?
N3H C11H C12H C13H -164.9(17) . . . 2_665 ?
C11H C12H C13H C14H -0.7(7) . . . . ?
C13H C12H C13H C14H 172.0(10) 2_665 . . . ?
C11H C12H C13H C12H -172.7(8) . . . 2_665 ?
C13H C12H C13H C12H -0.001(1) 2_665 . . 2_665 ?
C12H C13H C14H C15H 1.1(9) . . . . ?
C12H C13H C14H C15H 165.3(16) 2_665 . . . ?
C11H N3H C15H C14H 0.6(7) . . . . ?
C13H C14H C15H N3H -1.1(10) . . . . ?

_refine_diff_density_max         0.859
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_l1011a
_database_code_depnum_ccdc_archive 'CCDC 2010906'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H39 N6 Ni P, 0.3(C6 H14)'
_chemical_formula_sum            'C44.80 H43.20 N6 Ni P'
_chemical_formula_weight         755.33

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'
Ni Ni 0.3393 1.1124 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   24.314(3)
_cell_length_b                   17.888(2)
_cell_length_c                   19.297(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.027(3)
_cell_angle_gamma                90
_cell_volume                     7724.1(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4663
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      20.77

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             3176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.584
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66286
_diffrn_reflns_av_unetI/netI     0.1920
_diffrn_reflns_av_R_equivalents  0.2211
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         0.910
_diffrn_reflns_theta_max         23.297
_diffrn_reflns_theta_full        23.297
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11139
_reflns_number_gt                5916
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       Apex3
_computing_cell_refinement       'SAINT V8.37A'
_computing_data_reduction        'SAINT V8.37A'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1032P)²+11.9404P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         11139
_refine_ls_number_parameters     982
_refine_ls_number_restraints     1829
_refine_ls_R_factor_all          0.1954
_refine_ls_R_factor_gt           0.0877
_refine_ls_wR_factor_ref         0.2320
_refine_ls_wR_factor_gt          0.1806
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.45750(6) 0.19635(8) 0.28601(8) 0.0201(4) Uani 1 1 d . . . . .
P1 P 0.34662(13) 0.15458(17) 0.12993(17) 0.0203(8) Uani 1 1 d . . . . .
C1 C 0.2863(5) 0.1312(7) 0.0442(7) 0.031(3) Uani 1 1 d . . . . .
H1A H 0.291543 0.156449 0.002170 0.047 Uiso 1 1 calc R U . . .
H1B H 0.248521 0.147195 0.046659 0.047 Uiso 1 1 calc R U . . .
H1C H 0.285469 0.076950 0.036552 0.047 Uiso 1 1 calc R U . . .
N11 N 0.3977(3) 0.1051(4) 0.2706(4) 0.019(2) Uani 1 1 d D . . . .
C11 C 0.3475(4) 0.0965(5) 0.2042(4) 0.019(3) Uani 1 1 d D U . . .
C21 C 0.3099(4) 0.0388(5) 0.2061(5) 0.022(2) Uani 1 1 d D U . . .
C31 C 0.3379(4) 0.0085(5) 0.2797(5) 0.024(3) Uani 1 1 d D U . . .
C41 C 0.3242(4) -0.0525(5) 0.3167(5) 0.033(3) Uani 1 1 d D U . . .
H41 H 0.288757 -0.080617 0.291947 0.039 Uiso 1 1 calc R U . . .
C51 C 0.3620(5) -0.0707(6) 0.3879(5) 0.039(3) Uani 1 1 d D U . . .
H51 H 0.352982 -0.112043 0.412544 0.047 Uiso 1 1 calc R U . . .
C61 C 0.4146(4) -0.0287(5) 0.4257(5) 0.033(3) Uani 1 1 d D U . . .
H61 H 0.440336 -0.041732 0.475610 0.040 Uiso 1 1 calc R U . . .
C71 C 0.4288(4) 0.0308(5) 0.3909(5) 0.026(3) Uani 1 1 d D U . . .
H71 H 0.464072 0.058914 0.416817 0.031 Uiso 1 1 calc R U . . .
C81 C 0.3915(4) 0.0501(5) 0.3174(4) 0.018(2) Uani 1 1 d D U . . .
C91 C 0.2517(4) 0.0110(6) 0.1481(6) 0.035(3) Uani 1 1 d D U . . .
H91A H 0.224114 0.053086 0.128814 0.053 Uiso 1 1 calc R U . . .
H91B H 0.234169 -0.025719 0.171254 0.053 Uiso 1 1 calc R U . . .
H91C H 0.258890 -0.012545 0.106582 0.053 Uiso 1 1 calc R U . . .
N12 N 0.3830(4) 0.2654(4) 0.2281(4) 0.022(2) Uani 1 1 d D U . . .
C12 C 0.3422(4) 0.2486(4) 0.1563(5) 0.018(3) Uani 1 1 d D U . . .
C22 C 0.3039(4) 0.3069(4) 0.1206(4) 0.021(2) Uani 1 1 d D U . . .
C32 C 0.3218(4) 0.3662(4) 0.1736(5) 0.022(2) Uani 1 1 d D U . . .
C42 C 0.3006(4) 0.4396(4) 0.1730(5) 0.026(3) Uani 1 1 d D U . . .
H42 H 0.268131 0.457812 0.130103 0.031 Uiso 1 1 calc R U . . .
C52 C 0.3269(5) 0.4843(5) 0.2341(5) 0.031(3) Uani 1 1 d D U . . .
H52 H 0.313043 0.534084 0.233497 0.038 Uiso 1 1 calc R U . . .
C62 C 0.3749(5) 0.4574(5) 0.2987(5) 0.033(3) Uani 1 1 d D U . . .
H62 H 0.392927 0.489394 0.340912 0.039 Uiso 1 1 calc R U . . .
C72 C 0.3955(4) 0.3855(5) 0.3010(5) 0.026(3) Uani 1 1 d D U . . .
H72 H 0.426839 0.367461 0.345151 0.031 Uiso 1 1 calc R U . . .
C82 C 0.3702(4) 0.3393(4) 0.2385(4) 0.020(2) Uani 1 1 d D U . . .
C92 C 0.2569(4) 0.3139(6) 0.0426(5) 0.029(3) Uani 1 1 d D U . . .
H92A H 0.252959 0.266224 0.016083 0.044 Uiso 1 1 calc R U . . .
H92B H 0.268437 0.353109 0.015439 0.044 Uiso 1 1 calc R U . . .
H92C H 0.218680 0.326948 0.045328 0.044 Uiso 1 1 calc R U . . .
N13 N 0.4648(3) 0.1690(5) 0.1821(4) 0.021(2) Uani 1 1 d D U . . .
C13 C 0.4158(3) 0.1431(6) 0.1212(5) 0.020(2) Uani 1 1 d D U . . .
C23 C 0.4305(3) 0.1117(5) 0.0647(4) 0.020(2) Uani 1 1 d D U . . .
C33 C 0.4929(3) 0.1227(6) 0.0891(5) 0.024(2) Uani 1 1 d D U . . .
C43 C 0.5337(4) 0.1101(6) 0.0548(5) 0.027(3) Uani 1 1 d D U . . .
H43 H 0.520652 0.087880 0.006273 0.033 Uiso 1 1 calc R U . . .
C53 C 0.5920(4) 0.1300(6) 0.0918(5) 0.033(3) Uani 1 1 d D U . . .
H53 H 0.619719 0.121514 0.068969 0.039 Uiso 1 1 calc R U . . .
C63 C 0.6116(4) 0.1632(6) 0.1639(5) 0.033(3) Uani 1 1 d D U . . .
H63 H 0.652406 0.176864 0.188958 0.040 Uiso 1 1 calc R U . . .
C73 C 0.5728(3) 0.1762(6) 0.1983(5) 0.029(3) Uani 1 1 d D U . . .
H73 H 0.586700 0.198133 0.246999 0.035 Uiso 1 1 calc R U . . .
C83 C 0.5127(3) 0.1569(5) 0.1616(5) 0.019(2) Uani 1 1 d D U . . .
C93 C 0.3911(4) 0.0792(6) -0.0103(5) 0.029(3) Uani 1 1 d D U . . .
H93A H 0.361997 0.045203 -0.003530 0.044 Uiso 1 1 calc R U . . .
H93B H 0.415760 0.051503 -0.031410 0.044 Uiso 1 1 calc R U . . .
H93C H 0.370057 0.119586 -0.044676 0.044 Uiso 1 1 calc R U . . .
N14 N 0.5360(3) 0.1277(4) 0.3415(5) 0.027(2) Uani 1 1 d D U . . .
C14 C 0.5317(4) 0.0551(5) 0.3211(6) 0.028(3) Uani 1 1 d D U . . .
H14 H 0.496205 0.038932 0.281135 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5760(4) 0.0031(5) 0.3551(6) 0.040(3) Uani 1 1 d D U . . .
H24 H 0.570751 -0.047714 0.339431 0.048 Uiso 1 1 calc R U . . .
C34 C 0.6281(4) 0.0263(6) 0.4122(6) 0.037(3) Uani 1 1 d D U . . .
H34 H 0.658568 -0.008479 0.439013 0.045 Uiso 1 1 calc R U . . .
C44 C 0.6347(4) 0.1009(6) 0.4292(6) 0.041(3) Uani 1 1 d D U . . .
H44 H 0.671156 0.119149 0.465881 0.050 Uiso 1 1 calc R U . . .
C54 C 0.5883(4) 0.1497(5) 0.3929(6) 0.031(3) Uani 1 1 d D U . . .
H54 H 0.593943 0.201294 0.405227 0.037 Uiso 1 1 calc R U . . .
N24 N 0.5124(4) 0.2962(4) 0.3028(4) 0.023(2) Uani 1 1 d D U . . .
C64 C 0.5392(5) 0.3329(5) 0.3682(5) 0.026(3) Uani 1 1 d D U . . .
H64 H 0.535967 0.312950 0.412070 0.032 Uiso 1 1 calc R U . . .
C74 C 0.5712(5) 0.3980(6) 0.3749(5) 0.036(3) Uani 1 1 d D U . . .
H74 H 0.588071 0.423275 0.421824 0.043 Uiso 1 1 calc R U . . .
C84 C 0.5783(5) 0.4257(6) 0.3124(5) 0.037(3) Uani 1 1 d D U . . .
H84 H 0.601942 0.468996 0.315890 0.044 Uiso 1 1 calc R U . . .
C94 C 0.5504(5) 0.3894(5) 0.2447(5) 0.033(3) Uani 1 1 d D U . . .
H94 H 0.553660 0.407836 0.200339 0.039 Uiso 1 1 calc R U . . .
C104 C 0.5177(5) 0.3257(5) 0.2423(5) 0.023(3) Uani 1 1 d D U . . .
H104 H 0.497874 0.301631 0.195140 0.028 Uiso 1 1 calc R U . . .
N34 N 0.4492(3) 0.2134(5) 0.3966(4) 0.024(2) Uani 1 1 d D U . . .
C114 C 0.4902(4) 0.2014(6) 0.4661(5) 0.028(3) Uani 1 1 d D U . . .
H114 H 0.530820 0.195976 0.472484 0.033 Uiso 1 1 calc R U . . .
C124 C 0.4765(4) 0.1964(6) 0.5288(5) 0.032(3) Uani 1 1 d D U . . .
H124 H 0.507247 0.189354 0.577270 0.039 Uiso 1 1 calc R U . . .
C134 C 0.4177(4) 0.2017(7) 0.5207(5) 0.039(3) Uani 1 1 d D U . . .
H134 H 0.407090 0.198620 0.563097 0.047 Uiso 1 1 calc R U . . .
C144 C 0.3751(4) 0.2116(6) 0.4495(5) 0.033(3) Uani 1 1 d D U . . .
H144 H 0.334006 0.214467 0.441400 0.040 Uiso 1 1 calc R U . . .
C154 C 0.3927(4) 0.2173(6) 0.3898(5) 0.026(3) Uani 1 1 d D U . . .
H154 H 0.362546 0.224478 0.340885 0.031 Uiso 1 1 calc R U . . .
Ni2 Ni 0.04874(6) 0.30325(8) 0.33561(8) 0.0191(4) Uani 1 1 d . . . . .
P2 P 0.15766(13) 0.34474(17) 0.28383(17) 0.0218(8) Uani 1 1 d . . . . .
C2 C 0.2175(5) 0.3665(7) 0.2557(7) 0.030(3) Uani 1 1 d . . . . .
H2A H 0.213168 0.337287 0.210883 0.045 Uiso 1 1 calc R U . . .
H2B H 0.255676 0.354121 0.296676 0.045 Uiso 1 1 calc R U . . .
H2C H 0.216608 0.419901 0.244149 0.045 Uiso 1 1 calc R U . . .
N15 N 0.1072(3) 0.3962(4) 0.3738(5) 0.023(2) Uani 1 1 d D . . . .
C15 C 0.1557(4) 0.4072(5) 0.3540(6) 0.021(3) Uani 1 1 d D U . . .
C25 C 0.1888(4) 0.4711(5) 0.3853(6) 0.023(3) Uani 1 1 d D U . . .
C35 C 0.1589(4) 0.5034(5) 0.4278(5) 0.024(2) Uani 1 1 d D U . . .
C45 C 0.1674(5) 0.5708(5) 0.4690(6) 0.034(3) Uani 1 1 d D U . . .
H45 H 0.199385 0.603540 0.473489 0.041 Uiso 1 1 calc R U . . .
C55 C 0.1287(4) 0.5880(6) 0.5022(6) 0.038(3) Uani 1 1 d D U . . .
H55 H 0.133976 0.633123 0.529985 0.046 Uiso 1 1 calc R U . . .
C65 C 0.0808(4) 0.5399(5) 0.4962(6) 0.029(3) Uani 1 1 d D U . . .
H65 H 0.055462 0.552290 0.521518 0.035 Uiso 1 1 calc R U . . .
C75 C 0.0705(4) 0.4757(5) 0.4542(5) 0.024(3) Uani 1 1 d D U . . .
H75 H 0.037283 0.444664 0.448595 0.029 Uiso 1 1 calc R U . . .
C85 C 0.1093(4) 0.4565(5) 0.4197(5) 0.021(3) Uani 1 1 d D U . . .
C95 C 0.2419(4) 0.5058(7) 0.3759(7) 0.035(3) Uani 1 1 d D U . . .
H95A H 0.269597 0.466379 0.375033 0.052 Uiso 1 1 calc R U . . .
H95B H 0.262182 0.539723 0.418081 0.052 Uiso 1 1 calc R U . . .
H95C H 0.228367 0.533808 0.328544 0.052 Uiso 1 1 calc R U . . .
N16 N 0.1229(3) 0.2346(4) 0.3513(5) 0.021(2) Uani 1 1 d D U . . .
C16 C 0.1633(4) 0.2518(4) 0.3191(6) 0.022(3) Uani 1 1 d D U . . .
C26 C 0.2002(4) 0.1931(5) 0.3176(6) 0.027(3) Uani 1 1 d D U . . .
C36 C 0.1848(4) 0.1344(4) 0.3564(6) 0.024(2) Uani 1 1 d D U . . .
C46 C 0.2079(4) 0.0619(5) 0.3781(6) 0.029(3) Uani 1 1 d D U . . .
H46 H 0.240465 0.044248 0.367074 0.035 Uiso 1 1 calc R U . . .
C56 C 0.1827(5) 0.0175(5) 0.4149(6) 0.033(3) Uani 1 1 d D U . . .
H56 H 0.197527 -0.031688 0.429142 0.040 Uiso 1 1 calc R U . . .
C66 C 0.1347(5) 0.0438(5) 0.4324(6) 0.030(3) Uani 1 1 d D U . . .
H66 H 0.118021 0.011867 0.458385 0.036 Uiso 1 1 calc R U . . .
C76 C 0.1117(4) 0.1146(5) 0.4125(6) 0.030(3) Uani 1 1 d D U . . .
H76 H 0.079322 0.131480 0.424260 0.035 Uiso 1 1 calc R U . . .
C86 C 0.1369(4) 0.1613(4) 0.3747(6) 0.023(2) Uani 1 1 d D U . . .
C96 C 0.2442(4) 0.1844(6) 0.2809(6) 0.028(3) Uani 1 1 d D U . . .
H96A H 0.223347 0.166487 0.229194 0.042 Uiso 1 1 calc R U . . .
H96B H 0.275048 0.148241 0.309424 0.042 Uiso 1 1 calc R U . . .
H96C H 0.262902 0.232784 0.280261 0.042 Uiso 1 1 calc R U . . .
N17 N 0.0401(3) 0.3267(5) 0.2226(4) 0.027(2) Uani 1 1 d D U . . .
C17 C 0.0882(3) 0.3539(6) 0.2083(5) 0.022(2) Uani 1 1 d D U . . .
C27 C 0.0724(3) 0.3844(6) 0.1369(5) 0.027(3) Uani 1 1 d D U . . .
C37 C 0.0097(3) 0.3738(6) 0.1023(4) 0.026(2) Uani 1 1 d D U . . .
C47 C -0.0325(4) 0.3875(6) 0.0286(5) 0.037(3) Uani 1 1 d D U . . .
H47 H -0.020791 0.411408 -0.007413 0.044 Uiso 1 1 calc R U . . .
C57 C -0.0903(4) 0.3659(7) 0.0101(6) 0.041(3) Uani 1 1 d D U . . .
H57 H -0.118632 0.373233 -0.039894 0.050 Uiso 1 1 calc R U . . .
C67 C -0.1086(4) 0.3327(7) 0.0640(5) 0.042(3) Uani 1 1 d D U . . .
H67 H -0.149420 0.319480 0.050079 0.050 Uiso 1 1 calc R U . . .
C77 C -0.0685(3) 0.3192(6) 0.1364(5) 0.032(3) Uani 1 1 d D U . . .
H77 H -0.081214 0.297158 0.172412 0.039 Uiso 1 1 calc R U . . .
C87 C -0.0088(3) 0.3384(6) 0.1557(4) 0.023(2) Uani 1 1 d D U . . .
C97 C 0.1102(5) 0.4184(7) 0.0993(6) 0.038(3) Uani 1 1 d D U . . .
H97A H 0.136258 0.456719 0.132150 0.057 Uiso 1 1 calc R U . . .
H97B H 0.084213 0.441179 0.051473 0.057 Uiso 1 1 calc R U . . .
H97C H 0.134611 0.379371 0.089710 0.057 Uiso 1 1 calc R U . . .
N18 N -0.0301(3) 0.3713(4) 0.3114(5) 0.025(2) Uani 1 1 d D U . . .
C18 C -0.0286(4) 0.4405(5) 0.2836(7) 0.031(3) Uani 1 1 d D U . . .
H18 H 0.006125 0.454752 0.275697 0.037 Uiso 1 1 calc R U . . .
C28 C -0.0746(4) 0.4912(5) 0.2664(6) 0.030(3) Uani 1 1 d D U . . .
H28 H -0.071992 0.538454 0.245462 0.036 Uiso 1 1 calc R U . . .
C38 C -0.1244(4) 0.4724(5) 0.2798(7) 0.038(3) Uani 1 1 d D U . . .
H38 H -0.156050 0.507083 0.270782 0.046 Uiso 1 1 calc R U . . .
C48 C -0.1271(4) 0.4020(5) 0.3067(7) 0.033(3) Uani 1 1 d D U . . .
H48 H -0.161110 0.386933 0.315988 0.040 Uiso 1 1 calc R U . . .
C58 C -0.0801(4) 0.3534(5) 0.3202(6) 0.025(3) Uani 1 1 d D U . . .
H58 H -0.083594 0.304249 0.336637 0.031 Uiso 1 1 calc R U . . .
N28 N -0.0066(4) 0.2042(4) 0.3023(4) 0.023(2) Uani 1 1 d D U . . .
C68 C -0.0328(4) 0.1688(5) 0.3427(5) 0.026(3) Uani 1 1 d D U . . .
H68 H -0.029672 0.190216 0.389098 0.031 Uiso 1 1 calc R U . . .
C78 C -0.0639(5) 0.1028(5) 0.3201(5) 0.028(3) Uani 1 1 d D U . . .
H78 H -0.080620 0.078613 0.351196 0.034 Uiso 1 1 calc R U . . .
C88 C -0.0704(5) 0.0724(6) 0.2518(5) 0.033(3) Uani 1 1 d D U . . .
H88 H -0.092612 0.027650 0.234238 0.039 Uiso 1 1 calc R U . . .
C98 C -0.0441(5) 0.1082(5) 0.2097(5) 0.028(3) Uani 1 1 d D U . . .
H98 H -0.048131 0.088903 0.162019 0.033 Uiso 1 1 calc R U . . .
C108 C -0.0116(4) 0.1727(5) 0.2377(5) 0.022(3) Uani 1 1 d D U . . .
H108 H 0.008157 0.195636 0.209324 0.027 Uiso 1 1 calc R U . . .
N38 N 0.0616(3) 0.2907(4) 0.4562(4) 0.018(2) Uani 1 1 d D U . . .
C118 C 0.0218(4) 0.2984(6) 0.4880(5) 0.024(2) Uani 1 1 d D U . . .
H118 H -0.019431 0.299225 0.456151 0.029 Uiso 1 1 calc R U . . .
C128 C 0.0376(4) 0.3053(6) 0.5647(5) 0.030(3) Uani 1 1 d D U . . .
H128 H 0.008023 0.311708 0.584886 0.036 Uiso 1 1 calc R U . . .
C138 C 0.0972(4) 0.3025(6) 0.6110(5) 0.032(3) Uani 1 1 d D U . . .
H138 H 0.109637 0.307380 0.664023 0.039 Uiso 1 1 calc R U . . .
C148 C 0.1383(4) 0.2926(6) 0.5795(5) 0.029(3) Uani 1 1 d D U . . .
H148 H 0.179614 0.288952 0.610483 0.035 Uiso 1 1 calc R U . . .
C158 C 0.1190(4) 0.2879(6) 0.5020(5) 0.025(3) Uani 1 1 d D U . . .
H158 H 0.147994 0.282456 0.480666 0.029 Uiso 1 1 calc R U . . .
C19 C 0.2450(10) 0.7456(15) 0.3702(12) 0.077(9) Uani 0.6 1 d D U P . .
H19A H 0.228020 0.760405 0.406498 0.115 Uiso 0.6 1 calc R U P . .
H19B H 0.277226 0.709359 0.393561 0.115 Uiso 0.6 1 calc R U P . .
H19C H 0.261113 0.789810 0.354528 0.115 Uiso 0.6 1 calc R U P . .
C29 C 0.1966(8) 0.7104(12) 0.3016(11) 0.061(7) Uani 0.6 1 d D U P . .
H29A H 0.163916 0.747189 0.279942 0.073 Uiso 0.6 1 calc R U P . .
H29B H 0.179977 0.666998 0.318849 0.073 Uiso 0.6 1 calc R U P . .
C39 C 0.2155(10) 0.6840(10) 0.2391(10) 0.067(8) Uani 0.6 1 d D U P . .
H39A H 0.181223 0.658006 0.200565 0.080 Uiso 0.6 1 calc R U P . .
H39B H 0.247957 0.646801 0.260658 0.080 Uiso 0.6 1 calc R U P . .
C49 C 0.2371(10) 0.7445(9) 0.2000(11) 0.064(7) Uani 0.6 1 d D U P . .
H49A H 0.270279 0.772215 0.238559 0.076 Uiso 0.6 1 calc R U P . .
H49B H 0.204087 0.780320 0.175810 0.076 Uiso 0.6 1 calc R U P . .
C59 C 0.2588(10) 0.7149(10) 0.1398(11) 0.057(7) Uani 0.6 1 d D U P . .
H59A H 0.290642 0.677459 0.163394 0.068 Uiso 0.6 1 calc R U P . .
H59B H 0.225126 0.689262 0.099929 0.068 Uiso 0.6 1 calc R U P . .
C69 C 0.2830(10) 0.7764(12) 0.1034(14) 0.076(9) Uani 0.6 1 d D U P . .
H69A H 0.295888 0.753855 0.065936 0.114 Uiso 0.6 1 calc R U P . .
H69B H 0.251421 0.813066 0.078750 0.114 Uiso 0.6 1 calc R U P . .
H69C H 0.317005 0.801250 0.142282 0.114 Uiso 0.6 1 calc R U P . .


_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
Ni1 N12 2.115(7) . ?
Ni1 N11 2.127(7) . ?
Ni1 N13 2.138(7) . ?
Ni1 N14 2.168(8) . ?
Ni1 N24 2.178(7) . ?
Ni1 N34 2.241(8) . ?
P1 C11 1.763(8) . ?
P1 C13 1.768(8) . ?
P1 C12 1.773(8) . ?
P1 C1 1.780(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N11 C81 1.384(7) . ?
N11 C11 1.390(7) . ?
C11 C21 1.389(8) . ?
C21 C31 1.421(8) . ?
C21 C91 1.504(8) . ?
C31 C41 1.413(8) . ?
C31 C81 1.427(8) . ?
C41 C51 1.361(8) . ?
C41 H41 0.9500 . ?
C51 C61 1.415(8) . ?
C51 H51 0.9500 . ?
C61 C71 1.373(8) . ?
C61 H61 0.9500 . ?
C71 C81 1.395(8) . ?
C71 H71 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
N12 C12 1.386(7) . ?
N12 C82 1.389(7) . ?
C12 C22 1.388(8) . ?
C22 C32 1.418(8) . ?
C22 C92 1.495(8) . ?
C32 C42 1.410(8) . ?
C32 C82 1.426(8) . ?
C42 C52 1.361(8) . ?
C42 H42 0.9500 . ?
C52 C62 1.417(8) . ?
C52 H52 0.9500 . ?
C62 C72 1.375(8) . ?
C62 H62 0.9500 . ?
C72 C82 1.393(8) . ?
C72 H72 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
N13 C83 1.385(7) . ?
N13 C13 1.386(7) . ?
C13 C23 1.391(8) . ?
C23 C33 1.417(8) . ?
C23 C93 1.504(8) . ?
C33 C43 1.410(8) . ?
C33 C83 1.426(8) . ?
C43 C53 1.361(8) . ?
C43 H43 0.9500 . ?
C53 C63 1.414(8) . ?
C53 H53 0.9500 . ?
C63 C73 1.370(8) . ?
C63 H63 0.9500 . ?
C73 C83 1.395(8) . ?
C73 H73 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
N14 C54 1.329(8) . ?
N14 C14 1.349(8) . ?
C14 C24 1.381(8) . ?
C14 H14 0.9500 . ?
C24 C34 1.378(8) . ?
C24 H24 0.9500 . ?
C34 C44 1.369(8) . ?
C34 H34 0.9500 . ?
C44 C54 1.381(8) . ?
C44 H44 0.9500 . ?
C54 H54 0.9500 . ?
N24 C104 1.331(7) . ?
N24 C64 1.343(7) . ?
C64 C74 1.378(8) . ?
C64 H64 0.9500 . ?
C74 C84 1.376(8) . ?
C74 H74 0.9500 . ?
C84 C94 1.377(8) . ?
C84 H84 0.9500 . ?
C94 C104 1.380(8) . ?
C94 H94 0.9500 . ?
C104 H104 0.9500 . ?
N34 C154 1.332(8) . ?
N34 C114 1.339(7) . ?
C114 C124 1.380(8) . ?
C114 H114 0.9500 . ?
C124 C134 1.378(8) . ?
C124 H124 0.9500 . ?
C134 C144 1.371(8) . ?
C134 H134 0.9500 . ?
C144 C154 1.381(8) . ?
C144 H144 0.9500 . ?
C154 H154 0.9500 . ?
Ni2 N16 2.102(7) . ?
Ni2 N15 2.123(7) . ?
Ni2 N17 2.148(7) . ?
Ni2 N18 2.163(8) . ?
Ni2 N28 2.164(7) . ?
Ni2 N38 2.234(7) . ?
P2 C17 1.755(8) . ?
P2 C15 1.770(8) . ?
P2 C16 1.781(8) . ?
P2 C2 1.784(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N15 C85 1.384(7) . ?
N15 C15 1.389(7) . ?
C15 C25 1.393(8) . ?
C25 C35 1.416(8) . ?
C25 C95 1.505(8) . ?
C35 C45 1.415(8) . ?
C35 C85 1.426(8) . ?
C45 C55 1.365(8) . ?
C45 H45 0.9500 . ?
C55 C65 1.415(8) . ?
C55 H55 0.9500 . ?
C65 C75 1.372(8) . ?
C65 H65 0.9500 . ?
C75 C85 1.394(8) . ?
C75 H75 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
N16 C86 1.385(7) . ?
N16 C16 1.389(7) . ?
C16 C26 1.389(8) . ?
C26 C36 1.422(8) . ?
C26 C96 1.503(8) . ?
C36 C46 1.411(8) . ?
C36 C86 1.426(8) . ?
C46 C56 1.360(8) . ?
C46 H46 0.9500 . ?
C56 C66 1.415(8) . ?
C56 H56 0.9500 . ?
C66 C76 1.378(8) . ?
C66 H66 0.9500 . ?
C76 C86 1.397(8) . ?
C76 H76 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N17 C87 1.388(7) . ?
N17 C17 1.390(7) . ?
C17 C27 1.389(8) . ?
C27 C37 1.417(8) . ?
C27 C97 1.504(8) . ?
C37 C47 1.412(8) . ?
C37 C87 1.423(8) . ?
C47 C57 1.363(8) . ?
C47 H47 0.9500 . ?
C57 C67 1.414(8) . ?
C57 H57 0.9500 . ?
C67 C77 1.376(8) . ?
C67 H67 0.9500 . ?
C77 C87 1.393(8) . ?
C77 H77 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
N18 C58 1.330(7) . ?
N18 C18 1.354(8) . ?
C18 C28 1.375(8) . ?
C18 H18 0.9500 . ?
C28 C38 1.377(8) . ?
C28 H28 0.9500 . ?
C38 C48 1.373(8) . ?
C38 H38 0.9500 . ?
C48 C58 1.377(8) . ?
C48 H48 0.9500 . ?
C58 H58 0.9500 . ?
N28 C108 1.331(7) . ?
N28 C68 1.342(8) . ?
C68 C78 1.378(8) . ?
C68 H68 0.9500 . ?
C78 C88 1.376(8) . ?
C78 H78 0.9500 . ?
C88 C98 1.375(8) . ?
C88 H88 0.9500 . ?
C98 C108 1.384(8) . ?
C98 H98 0.9500 . ?
C108 H108 0.9500 . ?
N38 C158 1.330(7) . ?
N38 C118 1.340(7) . ?
C118 C128 1.381(8) . ?
C118 H118 0.9500 . ?
C128 C138 1.373(8) . ?
C128 H128 0.9500 . ?
C138 C148 1.371(8) . ?
C138 H138 0.9500 . ?
C148 C158 1.383(8) . ?
C148 H148 0.9500 . ?
C158 H158 0.9500 . ?
C19 C29 1.522(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C29 C39 1.525(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C39 C49 1.526(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C49 C59 1.544(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C59 C69 1.540(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 Ni1 N11 88.7(3) . . ?
N12 Ni1 N13 90.4(3) . . ?
N11 Ni1 N13 89.8(3) . . ?
N12 Ni1 N14 177.0(4) . . ?
N11 Ni1 N14 93.2(3) . . ?
N13 Ni1 N14 87.3(3) . . ?
N12 Ni1 N24 87.0(3) . . ?
N11 Ni1 N24 174.8(3) . . ?
N13 Ni1 N24 93.2(3) . . ?
N14 Ni1 N24 91.2(3) . . ?
N12 Ni1 N34 92.6(3) . . ?
N11 Ni1 N34 85.8(3) . . ?
N13 Ni1 N34 174.6(3) . . ?
N14 Ni1 N34 89.8(3) . . ?
N24 Ni1 N34 91.4(3) . . ?
C11 P1 C13 107.4(5) . . ?
C11 P1 C12 108.0(5) . . ?
C13 P1 C12 107.7(5) . . ?
C11 P1 C1 111.1(5) . . ?
C13 P1 C1 110.7(5) . . ?
C12 P1 C1 111.7(5) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C81 N11 C11 103.9(6) . . ?
C81 N11 Ni1 134.3(5) . . ?
C11 N11 Ni1 121.3(5) . . ?
C21 C11 N11 114.1(6) . . ?
C21 C11 P1 131.3(6) . . ?
N11 C11 P1 114.3(5) . . ?
C11 C21 C31 104.2(6) . . ?
C11 C21 C91 131.6(7) . . ?
C31 C21 C91 124.1(7) . . ?
C41 C31 C21 133.2(7) . . ?
C41 C31 C81 119.5(6) . . ?
C21 C31 C81 107.2(6) . . ?
C51 C41 C31 119.7(7) . . ?
C51 C41 H41 120.1 . . ?
C31 C41 H41 120.1 . . ?
C41 C51 C61 120.7(8) . . ?
C41 C51 H51 119.7 . . ?
C61 C51 H51 119.7 . . ?
C71 C61 C51 120.6(8) . . ?
C71 C61 H61 119.7 . . ?
C51 C61 H61 119.7 . . ?
C61 C71 C81 120.0(7) . . ?
C61 C71 H71 120.0 . . ?
C81 C71 H71 120.0 . . ?
N11 C81 C71 130.1(7) . . ?
N11 C81 C31 110.5(6) . . ?
C71 C81 C31 119.4(6) . . ?
C21 C91 H91A 109.5 . . ?
C21 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C21 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C12 N12 C82 103.7(6) . . ?
C12 N12 Ni1 122.1(5) . . ?
C82 N12 Ni1 132.3(5) . . ?
N12 C12 C22 114.4(6) . . ?
N12 C12 P1 113.1(5) . . ?
C22 C12 P1 132.4(6) . . ?
C12 C22 C32 104.2(6) . . ?
C12 C22 C92 131.5(7) . . ?
C32 C22 C92 124.1(7) . . ?
C42 C32 C22 133.1(7) . . ?
C42 C32 C82 119.7(6) . . ?
C22 C32 C82 107.2(6) . . ?
C52 C42 C32 119.6(7) . . ?
C52 C42 H42 120.2 . . ?
C32 C42 H42 120.2 . . ?
C42 C52 C62 120.6(7) . . ?
C42 C52 H52 119.7 . . ?
C62 C52 H52 119.7 . . ?
C72 C62 C52 120.7(8) . . ?
C72 C62 H62 119.7 . . ?
C52 C62 H62 119.7 . . ?
C62 C72 C82 119.8(7) . . ?
C62 C72 H72 120.1 . . ?
C82 C72 H72 120.1 . . ?
N12 C82 C72 129.9(7) . . ?
N12 C82 C32 110.4(6) . . ?
C72 C82 C32 119.6(6) . . ?
C22 C92 H92A 109.5 . . ?
C22 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C22 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C83 N13 C13 104.1(6) . . ?
C83 N13 Ni1 133.8(5) . . ?
C13 N13 Ni1 120.9(5) . . ?
N13 C13 C23 113.6(6) . . ?
N13 C13 P1 114.5(5) . . ?
C23 C13 P1 131.9(6) . . ?
C13 C23 C33 104.6(6) . . ?
C13 C23 C93 130.4(7) . . ?
C33 C23 C93 124.7(7) . . ?
C43 C33 C23 132.9(7) . . ?
C43 C33 C83 120.1(6) . . ?
C23 C33 C83 107.0(6) . . ?
C53 C43 C33 119.4(7) . . ?
C53 C43 H43 120.3 . . ?
C33 C43 H43 120.3 . . ?
C43 C53 C63 120.4(8) . . ?
C43 C53 H53 119.8 . . ?
C63 C53 H53 119.8 . . ?
C73 C63 C53 121.2(8) . . ?
C73 C63 H63 119.4 . . ?
C53 C63 H63 119.4 . . ?
C63 C73 C83 119.7(8) . . ?
C63 C73 H73 120.2 . . ?
C83 C73 H73 120.2 . . ?
N13 C83 C73 130.2(7) . . ?
N13 C83 C33 110.5(6) . . ?
C73 C83 C33 119.2(6) . . ?
C23 C93 H93A 109.5 . . ?
C23 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C23 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C54 N14 C14 116.4(7) . . ?
C54 N14 Ni1 126.9(6) . . ?
C14 N14 Ni1 116.6(6) . . ?
N14 C14 C24 123.6(8) . . ?
N14 C14 H14 118.2 . . ?
C24 C14 H14 118.2 . . ?
C34 C24 C14 118.6(8) . . ?
C34 C24 H24 120.7 . . ?
C14 C24 H24 120.7 . . ?
C44 C34 C24 118.0(8) . . ?
C44 C34 H34 121.0 . . ?
C24 C34 H34 121.0 . . ?
C34 C44 C54 119.9(8) . . ?
C34 C44 H44 120.0 . . ?
C54 C44 H44 120.0 . . ?
N14 C54 C44 123.0(8) . . ?
N14 C54 H54 118.5 . . ?
C44 C54 H54 118.5 . . ?
C104 N24 C64 116.9(7) . . ?
C104 N24 Ni1 117.2(6) . . ?
C64 N24 Ni1 125.8(6) . . ?
N24 C64 C74 123.3(8) . . ?
N24 C64 H64 118.3 . . ?
C74 C64 H64 118.3 . . ?
C84 C74 C64 118.9(8) . . ?
C84 C74 H74 120.6 . . ?
C64 C74 H74 120.6 . . ?
C74 C84 C94 118.4(7) . . ?
C74 C84 H84 120.8 . . ?
C94 C84 H84 120.8 . . ?
C84 C94 C104 119.1(8) . . ?
C84 C94 H94 120.5 . . ?
C104 C94 H94 120.5 . . ?
N24 C104 C94 123.3(8) . . ?
N24 C104 H104 118.4 . . ?
C94 C104 H104 118.4 . . ?
C154 N34 C114 116.3(7) . . ?
C154 N34 Ni1 112.8(6) . . ?
C114 N34 Ni1 128.5(6) . . ?
N34 C114 C124 123.2(8) . . ?
N34 C114 H114 118.4 . . ?
C124 C114 H114 118.4 . . ?
C134 C124 C114 119.5(8) . . ?
C134 C124 H124 120.2 . . ?
C114 C124 H124 120.2 . . ?
C144 C134 C124 117.8(8) . . ?
C144 C134 H134 121.1 . . ?
C124 C134 H134 121.1 . . ?
C134 C144 C154 119.2(8) . . ?
C134 C144 H144 120.4 . . ?
C154 C144 H144 120.4 . . ?
N34 C154 C144 124.0(8) . . ?
N34 C154 H154 118.0 . . ?
C144 C154 H154 118.0 . . ?
N16 Ni2 N15 89.3(3) . . ?
N16 Ni2 N17 89.9(3) . . ?
N15 Ni2 N17 89.2(3) . . ?
N16 Ni2 N18 176.0(3) . . ?
N15 Ni2 N18 92.9(3) . . ?
N17 Ni2 N18 86.8(3) . . ?
N16 Ni2 N28 87.9(3) . . ?
N15 Ni2 N28 176.3(3) . . ?
N17 Ni2 N28 93.2(3) . . ?
N18 Ni2 N28 90.1(3) . . ?
N16 Ni2 N38 91.6(3) . . ?
N15 Ni2 N38 85.1(3) . . ?
N17 Ni2 N38 174.1(3) . . ?
N18 Ni2 N38 91.9(3) . . ?
N28 Ni2 N38 92.5(3) . . ?
C17 P2 C15 105.7(5) . . ?
C17 P2 C16 108.1(5) . . ?
C15 P2 C16 108.5(5) . . ?
C17 P2 C2 111.2(5) . . ?
C15 P2 C2 111.4(5) . . ?
C16 P2 C2 111.7(5) . . ?
P2 C2 H2A 109.5 . . ?
P2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C85 N15 C15 104.1(6) . . ?
C85 N15 Ni2 133.3(5) . . ?
C15 N15 Ni2 122.7(5) . . ?
N15 C15 C25 113.9(6) . . ?
N15 C15 P2 113.7(5) . . ?
C25 C15 P2 131.7(6) . . ?
C15 C25 C35 104.2(6) . . ?
C15 C25 C95 131.6(7) . . ?
C35 C25 C95 124.1(7) . . ?
C45 C35 C25 132.8(7) . . ?
C45 C35 C85 119.7(7) . . ?
C25 C35 C85 107.5(6) . . ?
C55 C45 C35 118.6(8) . . ?
C55 C45 H45 120.7 . . ?
C35 C45 H45 120.7 . . ?
C45 C55 C65 121.4(8) . . ?
C45 C55 H55 119.3 . . ?
C65 C55 H55 119.3 . . ?
C75 C65 C55 120.8(8) . . ?
C75 C65 H65 119.6 . . ?
C55 C65 H65 119.6 . . ?
C65 C75 C85 119.1(7) . . ?
C65 C75 H75 120.4 . . ?
C85 C75 H75 120.4 . . ?
N15 C85 C75 129.4(7) . . ?
N15 C85 C35 110.3(6) . . ?
C75 C85 C35 120.3(6) . . ?
C25 C95 H95A 109.5 . . ?
C25 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C25 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C86 N16 C16 103.2(6) . . ?
C86 N16 Ni2 133.5(5) . . ?
C16 N16 Ni2 121.5(5) . . ?
C26 C16 N16 114.7(6) . . ?
C26 C16 P2 130.7(6) . . ?
N16 C16 P2 114.6(5) . . ?
C16 C26 C36 104.0(6) . . ?
C16 C26 C96 132.3(7) . . ?
C36 C26 C96 123.6(7) . . ?
C46 C36 C26 132.8(7) . . ?
C46 C36 C86 120.3(6) . . ?
C26 C36 C86 106.9(6) . . ?
C56 C46 C36 118.9(7) . . ?
C56 C46 H46 120.6 . . ?
C36 C46 H46 120.6 . . ?
C46 C56 C66 120.8(8) . . ?
C46 C56 H56 119.6 . . ?
C66 C56 H56 119.6 . . ?
C76 C66 C56 121.5(8) . . ?
C76 C66 H66 119.3 . . ?
C56 C66 H66 119.3 . . ?
C66 C76 C86 118.8(7) . . ?
C66 C76 H76 120.6 . . ?
C86 C76 H76 120.6 . . ?
N16 C86 C76 129.2(7) . . ?
N16 C86 C36 111.1(6) . . ?
C76 C86 C36 119.7(6) . . ?
C26 C96 H96A 109.5 . . ?
C26 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C26 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C87 N17 C17 104.0(6) . . ?
C87 N17 Ni2 133.1(5) . . ?
C17 N17 Ni2 120.9(5) . . ?
C27 C17 N17 114.1(6) . . ?
C27 C17 P2 131.5(6) . . ?
N17 C17 P2 114.4(5) . . ?
C17 C27 C37 104.1(6) . . ?
C17 C27 C97 130.9(7) . . ?
C37 C27 C97 125.0(7) . . ?
C47 C37 C27 132.5(7) . . ?
C47 C37 C87 119.6(7) . . ?
C27 C37 C87 107.8(6) . . ?
C57 C47 C37 119.0(8) . . ?
C57 C47 H47 120.5 . . ?
C37 C47 H47 120.5 . . ?
C47 C57 C67 121.0(8) . . ?
C47 C57 H57 119.5 . . ?
C67 C57 H57 119.5 . . ?
C77 C67 C57 121.2(8) . . ?
C77 C67 H67 119.4 . . ?
C57 C67 H67 119.4 . . ?
C67 C77 C87 118.6(8) . . ?
C67 C77 H77 120.7 . . ?
C87 C77 H77 120.7 . . ?
N17 C87 C77 129.4(7) . . ?
N17 C87 C37 110.0(6) . . ?
C77 C87 C37 120.6(7) . . ?
C27 C97 H97A 109.5 . . ?
C27 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C27 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C58 N18 C18 116.0(7) . . ?
C58 N18 Ni2 127.9(6) . . ?
C18 N18 Ni2 116.1(6) . . ?
N18 C18 C28 123.5(8) . . ?
N18 C18 H18 118.2 . . ?
C28 C18 H18 118.2 . . ?
C18 C28 C38 119.0(8) . . ?
C18 C28 H28 120.5 . . ?
C38 C28 H28 120.5 . . ?
C48 C38 C28 118.1(8) . . ?
C48 C38 H38 120.9 . . ?
C28 C38 H38 120.9 . . ?
C38 C48 C58 119.4(8) . . ?
C38 C48 H48 120.3 . . ?
C58 C48 H48 120.3 . . ?
N18 C58 C48 123.8(8) . . ?
N18 C58 H58 118.1 . . ?
C48 C58 H58 118.1 . . ?
C108 N28 C68 117.0(7) . . ?
C108 N28 Ni2 116.3(6) . . ?
C68 N28 Ni2 126.6(6) . . ?
N28 C68 C78 123.2(8) . . ?
N28 C68 H68 118.4 . . ?
C78 C68 H68 118.4 . . ?
C88 C78 C68 119.0(8) . . ?
C88 C78 H78 120.5 . . ?
C68 C78 H78 120.5 . . ?
C98 C88 C78 118.5(7) . . ?
C98 C88 H88 120.8 . . ?
C78 C88 H88 120.8 . . ?
C88 C98 C108 119.0(8) . . ?
C88 C98 H98 120.5 . . ?
C108 C98 H98 120.5 . . ?
N28 C108 C98 123.3(8) . . ?
N28 C108 H108 118.4 . . ?
C98 C108 H108 118.4 . . ?
C158 N38 C118 117.2(7) . . ?
C158 N38 Ni2 112.3(5) . . ?
C118 N38 Ni2 129.4(6) . . ?
N38 C118 C128 123.5(7) . . ?
N38 C118 H118 118.2 . . ?
C128 C118 H118 118.2 . . ?
C138 C128 C118 118.4(7) . . ?
C138 C128 H128 120.8 . . ?
C118 C128 H128 120.8 . . ?
C148 C138 C128 118.8(8) . . ?
C148 C138 H138 120.6 . . ?
C128 C138 H138 120.6 . . ?
C138 C148 C158 119.4(8) . . ?
C138 C148 H148 120.3 . . ?
C158 C148 H148 120.3 . . ?
N38 C158 C148 122.7(7) . . ?
N38 C158 H158 118.7 . . ?
C148 C158 H158 118.7 . . ?
C29 C19 H19A 109.5 . . ?
C29 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C29 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C19 C29 C39 116.4(11) . . ?
C19 C29 H29A 108.2 . . ?
C39 C29 H29A 108.2 . . ?
C19 C29 H29B 108.2 . . ?
C39 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
C29 C39 C49 116.2(11) . . ?
C29 C39 H39A 108.2 . . ?
C49 C39 H39A 108.2 . . ?
C29 C39 H39B 108.2 . . ?
C49 C39 H39B 108.2 . . ?
H39A C39 H39B 107.4 . . ?
C39 C49 C59 114.4(12) . . ?
C39 C49 H49A 108.7 . . ?
C59 C49 H49A 108.7 . . ?
C39 C49 H49B 108.7 . . ?
C59 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C69 C59 C49 113.7(11) . . ?
C69 C59 H59A 108.8 . . ?
C49 C59 H59A 108.8 . . ?
C69 C59 H59B 108.8 . . ?
C49 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
C59 C69 H69A 109.5 . . ?
C59 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C59 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 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
C81 N11 C11 C21 -0.2(12) . . . . ?
Ni1 N11 C11 C21 -173.6(7) . . . . ?
C81 N11 C11 P1 -174.5(7) . . . . ?
Ni1 N11 C11 P1 12.1(11) . . . . ?
C13 P1 C11 C21 -122.1(11) . . . . ?
C12 P1 C11 C21 122.0(11) . . . . ?
C1 P1 C11 C21 -0.8(13) . . . . ?
C13 P1 C11 N11 51.0(9) . . . . ?
C12 P1 C11 N11 -64.9(9) . . . . ?
C1 P1 C11 N11 172.3(8) . . . . ?
N11 C11 C21 C31 0.4(13) . . . . ?
P1 C11 C21 C31 173.5(9) . . . . ?
N11 C11 C21 C91 179.4(11) . . . . ?
P1 C11 C21 C91 -8(2) . . . . ?
C11 C21 C31 C41 -177.2(13) . . . . ?
C91 C21 C31 C41 4(2) . . . . ?
C11 C21 C31 C81 -0.4(12) . . . . ?
C91 C21 C31 C81 -179.5(11) . . . . ?
C21 C31 C41 C51 176.7(13) . . . . ?
C81 C31 C41 C51 0.2(18) . . . . ?
C31 C41 C51 C61 0.7(19) . . . . ?
C41 C51 C61 C71 -0.7(19) . . . . ?
C51 C61 C71 C81 -0.4(18) . . . . ?
C11 N11 C81 C71 178.7(11) . . . . ?
Ni1 N11 C81 C71 -9.2(18) . . . . ?
C11 N11 C81 C31 -0.1(12) . . . . ?
Ni1 N11 C81 C31 172.0(8) . . . . ?
C61 C71 C81 N11 -177.3(11) . . . . ?
C61 C71 C81 C31 1.4(16) . . . . ?
C41 C31 C81 N11 177.6(10) . . . . ?
C21 C31 C81 N11 0.3(13) . . . . ?
C41 C31 C81 C71 -1.3(17) . . . . ?
C21 C31 C81 C71 -178.6(10) . . . . ?
C82 N12 C12 C22 -0.7(13) . . . . ?
Ni1 N12 C12 C22 -166.9(7) . . . . ?
C82 N12 C12 P1 -177.4(7) . . . . ?
Ni1 N12 C12 P1 16.5(11) . . . . ?
C11 P1 C12 N12 48.1(9) . . . . ?
C13 P1 C12 N12 -67.6(9) . . . . ?
C1 P1 C12 N12 170.6(8) . . . . ?
C11 P1 C12 C22 -127.7(11) . . . . ?
C13 P1 C12 C22 116.5(11) . . . . ?
C1 P1 C12 C22 -5.2(13) . . . . ?
N12 C12 C22 C32 0.5(13) . . . . ?
P1 C12 C22 C32 176.3(9) . . . . ?
N12 C12 C22 C92 175.5(11) . . . . ?
P1 C12 C22 C92 -9(2) . . . . ?
C12 C22 C32 C42 -178.7(12) . . . . ?
C92 C22 C32 C42 6(2) . . . . ?
C12 C22 C32 C82 -0.1(12) . . . . ?
C92 C22 C32 C82 -175.6(10) . . . . ?
C22 C32 C42 C52 179.0(12) . . . . ?
C82 C32 C42 C52 0.5(17) . . . . ?
C32 C42 C52 C62 -0.9(17) . . . . ?
C42 C52 C62 C72 -0.3(18) . . . . ?
C52 C62 C72 C82 1.9(18) . . . . ?
C12 N12 C82 C72 177.7(12) . . . . ?
Ni1 N12 C82 C72 -18.2(18) . . . . ?
C12 N12 C82 C32 0.7(12) . . . . ?
Ni1 N12 C82 C32 164.8(8) . . . . ?
C62 C72 C82 N12 -179.0(11) . . . . ?
C62 C72 C82 C32 -2.2(17) . . . . ?
C42 C32 C82 N12 178.5(10) . . . . ?
C22 C32 C82 N12 -0.4(13) . . . . ?
C42 C32 C82 C72 1.1(17) . . . . ?
C22 C32 C82 C72 -177.8(10) . . . . ?
C83 N13 C13 C23 3.1(12) . . . . ?
Ni1 N13 C13 C23 -165.9(7) . . . . ?
C83 N13 C13 P1 -177.8(7) . . . . ?
Ni1 N13 C13 P1 13.2(11) . . . . ?
C11 P1 C13 N13 -66.2(9) . . . . ?
C12 P1 C13 N13 49.9(9) . . . . ?
C1 P1 C13 N13 172.3(8) . . . . ?
C11 P1 C13 C23 112.7(11) . . . . ?
C12 P1 C13 C23 -131.2(10) . . . . ?
C1 P1 C13 C23 -8.8(13) . . . . ?
N13 C13 C23 C33 -4.0(12) . . . . ?
P1 C13 C23 C33 177.2(9) . . . . ?
N13 C13 C23 C93 -178.5(10) . . . . ?
P1 C13 C23 C93 2.6(19) . . . . ?
C13 C23 C33 C43 -173.3(12) . . . . ?
C93 C23 C33 C43 1.6(19) . . . . ?
C13 C23 C33 C83 3.1(11) . . . . ?
C93 C23 C33 C83 178.0(10) . . . . ?
C23 C33 C43 C53 176.8(11) . . . . ?
C83 C33 C43 C53 0.7(16) . . . . ?
C33 C43 C53 C63 -0.1(17) . . . . ?
C43 C53 C63 C73 0.1(18) . . . . ?
C53 C63 C73 C83 -0.6(18) . . . . ?
C13 N13 C83 C73 175.4(11) . . . . ?
Ni1 N13 C83 C73 -17.8(18) . . . . ?
C13 N13 C83 C33 -0.9(12) . . . . ?
Ni1 N13 C83 C33 165.9(7) . . . . ?
C63 C73 C83 N13 -174.9(11) . . . . ?
C63 C73 C83 C33 1.1(16) . . . . ?
C43 C33 C83 N13 175.6(10) . . . . ?
C23 C33 C83 N13 -1.4(12) . . . . ?
C43 C33 C83 C73 -1.2(16) . . . . ?
C23 C33 C83 C73 -178.2(10) . . . . ?
C54 N14 C14 C24 5.8(17) . . . . ?
Ni1 N14 C14 C24 -174.9(9) . . . . ?
N14 C14 C24 C34 -1.1(19) . . . . ?
C14 C24 C34 C44 -4.0(19) . . . . ?
C24 C34 C44 C54 4.3(19) . . . . ?
C14 N14 C54 C44 -5.4(17) . . . . ?
Ni1 N14 C54 C44 175.3(9) . . . . ?
C34 C44 C54 N14 1(2) . . . . ?
C104 N24 C64 C74 -0.2(17) . . . . ?
Ni1 N24 C64 C74 -176.8(9) . . . . ?
N24 C64 C74 C84 -2.6(19) . . . . ?
C64 C74 C84 C94 3.4(19) . . . . ?
C74 C84 C94 C104 -1.5(19) . . . . ?
C64 N24 C104 C94 2.2(16) . . . . ?
Ni1 N24 C104 C94 179.1(9) . . . . ?
C84 C94 C104 N24 -1.4(18) . . . . ?
C154 N34 C114 C124 -2.8(16) . . . . ?
Ni1 N34 C114 C124 -163.8(9) . . . . ?
N34 C114 C124 C134 2.0(18) . . . . ?
C114 C124 C134 C144 0.2(18) . . . . ?
C124 C134 C144 C154 -1.3(17) . . . . ?
C114 N34 C154 C144 1.6(16) . . . . ?
Ni1 N34 C154 C144 165.6(9) . . . . ?
C134 C144 C154 N34 0.4(18) . . . . ?
C85 N15 C15 C25 0.4(12) . . . . ?
Ni2 N15 C15 C25 -179.5(7) . . . . ?
C85 N15 C15 P2 -171.4(7) . . . . ?
Ni2 N15 C15 P2 8.7(11) . . . . ?
C17 P2 C15 N15 54.5(9) . . . . ?
C16 P2 C15 N15 -61.3(9) . . . . ?
C2 P2 C15 N15 175.4(8) . . . . ?
C17 P2 C15 C25 -115.4(11) . . . . ?
C16 P2 C15 C25 128.8(11) . . . . ?
C2 P2 C15 C25 5.5(13) . . . . ?
N15 C15 C25 C35 -0.4(13) . . . . ?
P2 C15 C25 C35 169.5(9) . . . . ?
N15 C15 C25 C95 -176.5(11) . . . . ?
P2 C15 C25 C95 -7(2) . . . . ?
C15 C25 C35 C45 -175.4(12) . . . . ?
C95 C25 C35 C45 1(2) . . . . ?
C15 C25 C35 C85 0.3(12) . . . . ?
C95 C25 C35 C85 176.7(10) . . . . ?
C25 C35 C45 C55 177.4(12) . . . . ?
C85 C35 C45 C55 2.1(17) . . . . ?
C35 C45 C55 C65 0.0(18) . . . . ?
C45 C55 C65 C75 -2.5(18) . . . . ?
C55 C65 C75 C85 2.6(17) . . . . ?
C15 N15 C85 C75 177.9(11) . . . . ?
Ni2 N15 C85 C75 -2.2(18) . . . . ?
C15 N15 C85 C35 -0.2(12) . . . . ?
Ni2 N15 C85 C35 179.7(7) . . . . ?
C65 C75 C85 N15 -178.3(11) . . . . ?
C65 C75 C85 C35 -0.4(16) . . . . ?
C45 C35 C85 N15 176.3(10) . . . . ?
C25 C35 C85 N15 0.0(13) . . . . ?
C45 C35 C85 C75 -2.0(16) . . . . ?
C25 C35 C85 C75 -178.3(10) . . . . ?
C86 N16 C16 C26 2.8(13) . . . . ?
Ni2 N16 C16 C26 -164.0(8) . . . . ?
C86 N16 C16 P2 -179.2(8) . . . . ?
Ni2 N16 C16 P2 14.1(11) . . . . ?
C17 P2 C16 C26 112.1(12) . . . . ?
C15 P2 C16 C26 -133.7(11) . . . . ?
C2 P2 C16 C26 -10.6(13) . . . . ?
C17 P2 C16 N16 -65.6(9) . . . . ?
C15 P2 C16 N16 48.6(10) . . . . ?
C2 P2 C16 N16 171.8(8) . . . . ?
N16 C16 C26 C36 -3.9(14) . . . . ?
P2 C16 C26 C36 178.5(9) . . . . ?
N16 C16 C26 C96 171.8(11) . . . . ?
P2 C16 C26 C96 -6(2) . . . . ?
C16 C26 C36 C46 -175.8(12) . . . . ?
C96 C26 C36 C46 8(2) . . . . ?
C16 C26 C36 C86 3.3(12) . . . . ?
C96 C26 C36 C86 -172.9(10) . . . . ?
C26 C36 C46 C56 -179.4(12) . . . . ?
C86 C36 C46 C56 1.6(17) . . . . ?
C36 C46 C56 C66 -0.9(18) . . . . ?
C46 C56 C66 C76 0.3(18) . . . . ?
C56 C66 C76 C86 -0.4(18) . . . . ?
C16 N16 C86 C76 178.5(12) . . . . ?
Ni2 N16 C86 C76 -17.1(18) . . . . ?
C16 N16 C86 C36 -0.5(12) . . . . ?
Ni2 N16 C86 C36 163.9(8) . . . . ?
C66 C76 C86 N16 -177.8(11) . . . . ?
C66 C76 C86 C36 1.1(17) . . . . ?
C46 C36 C86 N16 177.4(10) . . . . ?
C26 C36 C86 N16 -1.8(13) . . . . ?
C46 C36 C86 C76 -1.7(16) . . . . ?
C26 C36 C86 C76 179.1(10) . . . . ?
C87 N17 C17 C27 1.9(13) . . . . ?
Ni2 N17 C17 C27 -164.1(8) . . . . ?
C87 N17 C17 P2 -178.8(7) . . . . ?
Ni2 N17 C17 P2 15.1(11) . . . . ?
C15 P2 C17 C27 110.5(11) . . . . ?
C16 P2 C17 C27 -133.5(11) . . . . ?
C2 P2 C17 C27 -10.5(13) . . . . ?
C15 P2 C17 N17 -68.6(9) . . . . ?
C16 P2 C17 N17 47.4(9) . . . . ?
C2 P2 C17 N17 170.3(8) . . . . ?
N17 C17 C27 C37 -1.8(13) . . . . ?
P2 C17 C27 C37 179.0(9) . . . . ?
N17 C17 C27 C97 -179.1(11) . . . . ?
P2 C17 C27 C97 2(2) . . . . ?
C17 C27 C37 C47 -175.0(12) . . . . ?
C97 C27 C37 C47 3(2) . . . . ?
C17 C27 C37 C87 0.9(12) . . . . ?
C97 C27 C37 C87 178.5(11) . . . . ?
C27 C37 C47 C57 175.0(12) . . . . ?
C87 C37 C47 C57 -0.5(17) . . . . ?
C37 C47 C57 C67 2.3(19) . . . . ?
C47 C57 C67 C77 -1.9(19) . . . . ?
C57 C67 C77 C87 -0.4(18) . . . . ?
C17 N17 C87 C77 177.1(11) . . . . ?
Ni2 N17 C87 C77 -19.3(18) . . . . ?
C17 N17 C87 C37 -1.2(12) . . . . ?
Ni2 N17 C87 C37 162.4(8) . . . . ?
C67 C77 C87 N17 -176.0(11) . . . . ?
C67 C77 C87 C37 2.2(17) . . . . ?
C47 C37 C87 N17 176.7(10) . . . . ?
C27 C37 C87 N17 0.2(12) . . . . ?
C47 C37 C87 C77 -1.8(16) . . . . ?
C27 C37 C87 C77 -178.3(10) . . . . ?
C58 N18 C18 C28 1.3(17) . . . . ?
Ni2 N18 C18 C28 -179.0(9) . . . . ?
N18 C18 C28 C38 2.1(19) . . . . ?
C18 C28 C38 C48 -3.1(18) . . . . ?
C28 C38 C48 C58 0.8(19) . . . . ?
C18 N18 C58 C48 -3.7(17) . . . . ?
Ni2 N18 C58 C48 176.6(9) . . . . ?
C38 C48 C58 N18 2.7(19) . . . . ?
C108 N28 C68 C78 -0.2(16) . . . . ?
Ni2 N28 C68 C78 -175.1(8) . . . . ?
N28 C68 C78 C88 -2.1(17) . . . . ?
C68 C78 C88 C98 1.8(18) . . . . ?
C78 C88 C98 C108 0.7(18) . . . . ?
C68 N28 C108 C98 2.8(16) . . . . ?
Ni2 N28 C108 C98 178.4(8) . . . . ?
C88 C98 C108 N28 -3.2(17) . . . . ?
C158 N38 C118 C128 1.6(16) . . . . ?
Ni2 N38 C118 C128 -165.3(8) . . . . ?
N38 C118 C128 C138 -1.4(17) . . . . ?
C118 C128 C138 C148 -0.5(17) . . . . ?
C128 C138 C148 C158 1.9(17) . . . . ?
C118 N38 C158 C148 0.0(15) . . . . ?
Ni2 N38 C158 C148 169.1(9) . . . . ?
C138 C148 C158 N38 -1.8(17) . . . . ?
C19 C29 C39 C49 -63(3) . . . . ?
C29 C39 C49 C59 177.1(19) . . . . ?
C39 C49 C59 C69 -177(2) . . . . ?

_refine_diff_density_max         1.266
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_l0902a
_database_code_depnum_ccdc_archive 'CCDC 2010907'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C28 H40 K O10), C56 H48 Fe N6 P2, 0.5(C7 H8), 0.5(C4 H10 O), C2 H3 N'
_chemical_formula_sum            'C119.50 H140 Fe K2 N7 O20.50 P2'
_chemical_formula_weight         2198.37

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'
Fe Fe 0.3463 0.8444 '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'
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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.8742(12)
_cell_length_b                   18.1808(12)
_cell_length_c                   19.8655(13)
_cell_angle_alpha                109.771(3)
_cell_angle_beta                 108.424(2)
_cell_angle_gamma                95.566(1)
_cell_volume                     5611.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    37964
_cell_measurement_theta_min      1.49
_cell_measurement_theta_max      25.56

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             2328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.309
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6501
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83986
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.525
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20904
_reflns_number_gt                11765
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, SADABS 2014/4'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+6.6570P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         20904
_refine_ls_number_parameters     1426
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1715
_refine_ls_wR_factor_gt          0.1423
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.31606(3) 0.28217(4) 0.58999(3) 0.02459(16) Uani 1 1 d . . . . .
P1 P 0.44468(6) 0.32009(7) 0.79120(6) 0.0277(3) Uani 1 1 d . . . . .
N11 N 0.30248(18) 0.2301(2) 0.66162(19) 0.0264(8) Uani 1 1 d . . . . .
N21 N 0.43008(19) 0.3475(2) 0.65668(19) 0.0257(8) Uani 1 1 d . . . . .
N31 N 0.5540(2) 0.3056(2) 0.9155(2) 0.0375(10) Uani 1 1 d . . . . .
C1 C 0.4358(3) 0.4025(3) 0.8675(3) 0.0390(12) Uani 1 1 d . . . . .
H1A H 0.489916 0.434766 0.903515 0.059 Uiso 1 1 calc R U . . .
H1B H 0.408075 0.381602 0.894983 0.059 Uiso 1 1 calc R U . . .
H1C H 0.404540 0.435913 0.845767 0.059 Uiso 1 1 calc R U . . .
C11 C 0.3493(2) 0.2496(2) 0.7392(2) 0.0253(10) Uani 1 1 d . . . . .
C21 C 0.3154(2) 0.2051(2) 0.7718(2) 0.0250(9) Uani 1 1 d . . . . .
C31 C 0.2417(2) 0.1548(2) 0.7110(2) 0.0255(10) Uani 1 1 d . . . . .
C41 C 0.1796(2) 0.0971(3) 0.7057(3) 0.0300(10) Uani 1 1 d . . . . .
H41 H 0.180136 0.087242 0.749867 0.036 Uiso 1 1 calc R U . . .
C51 C 0.1179(3) 0.0552(3) 0.6355(3) 0.0367(12) Uani 1 1 d . . . . .
H51 H 0.075664 0.015850 0.631118 0.044 Uiso 1 1 calc R U . . .
C61 C 0.1164(3) 0.0696(3) 0.5706(3) 0.0353(11) Uani 1 1 d . . . . .
H61 H 0.073770 0.038647 0.522521 0.042 Uiso 1 1 calc R U . . .
C71 C 0.1747(2) 0.1271(3) 0.5740(2) 0.0291(10) Uani 1 1 d . . . . .
H71 H 0.172461 0.136904 0.529431 0.035 Uiso 1 1 calc R U . . .
C81 C 0.2377(2) 0.1708(2) 0.6451(2) 0.0241(9) Uani 1 1 d . . . . .
C91 C 0.3480(3) 0.2048(3) 0.8507(2) 0.0351(11) Uani 1 1 d . . . . .
H91A H 0.309516 0.166796 0.855763 0.053 Uiso 1 1 calc R U . . .
H91B H 0.399906 0.188747 0.859198 0.053 Uiso 1 1 calc R U . . .
H91C H 0.356135 0.258774 0.889091 0.053 Uiso 1 1 calc R U . . .
C101 C 0.4782(2) 0.3567(2) 0.7308(2) 0.0265(10) Uani 1 1 d . . . . .
C111 C 0.5571(2) 0.4025(3) 0.7545(2) 0.0285(10) Uani 1 1 d . . . . .
C121 C 0.5574(2) 0.4219(2) 0.6909(3) 0.0280(10) Uani 1 1 d . . . . .
C131 C 0.6168(3) 0.4650(3) 0.6773(3) 0.0383(12) Uani 1 1 d . . . . .
H131 H 0.669483 0.489409 0.715844 0.046 Uiso 1 1 calc R U . . .
C141 C 0.5971(3) 0.4710(3) 0.6077(3) 0.0456(13) Uani 1 1 d . . . . .
H141 H 0.637046 0.499474 0.597785 0.055 Uiso 1 1 calc R U . . .
C151 C 0.5204(3) 0.4367(3) 0.5508(3) 0.0430(13) Uani 1 1 d . . . . .
H151 H 0.509108 0.441975 0.502841 0.052 Uiso 1 1 calc R U . . .
C161 C 0.4606(3) 0.3953(3) 0.5623(3) 0.0331(11) Uani 1 1 d . . . . .
H161 H 0.407927 0.372761 0.523442 0.040 Uiso 1 1 calc R U . . .
C171 C 0.4793(2) 0.3872(2) 0.6328(2) 0.0255(10) Uani 1 1 d . . . . .
C181 C 0.6265(2) 0.4269(3) 0.8295(3) 0.0394(12) Uani 1 1 d . . . . .
H18A H 0.673463 0.458588 0.828583 0.059 Uiso 1 1 calc R U . . .
H18B H 0.611288 0.459229 0.871590 0.059 Uiso 1 1 calc R U . . .
H18C H 0.640256 0.378836 0.837552 0.059 Uiso 1 1 calc R U . . .
C191 C 0.5177(2) 0.2751(3) 0.8363(2) 0.0275(10) Uani 1 1 d . . . . .
C201 C 0.5403(2) 0.2066(3) 0.7981(2) 0.0299(10) Uani 1 1 d . . . . .
C211 C 0.5960(2) 0.1918(3) 0.8578(3) 0.0343(11) Uani 1 1 d . . . . .
C221 C 0.6419(3) 0.1330(3) 0.8600(3) 0.0421(12) Uani 1 1 d . . . . .
H221 H 0.637948 0.091187 0.813797 0.051 Uiso 1 1 calc R U . . .
C231 C 0.6930(3) 0.1376(3) 0.9312(3) 0.0509(14) Uani 1 1 d . . . . .
H231 H 0.723862 0.098221 0.933693 0.061 Uiso 1 1 calc R U . . .
C241 C 0.6996(3) 0.1998(4) 0.9995(3) 0.0504(15) Uani 1 1 d . . . . .
H241 H 0.735875 0.202028 1.047263 0.061 Uiso 1 1 calc R U . . .
C251 C 0.6560(3) 0.2571(3) 0.9997(3) 0.0450(13) Uani 1 1 d . . . . .
H251 H 0.661017 0.298054 1.046845 0.054 Uiso 1 1 calc R U . . .
C261 C 0.6029(2) 0.2546(3) 0.9281(2) 0.0324(11) Uani 1 1 d . . . . .
C271 C 0.5123(3) 0.1593(3) 0.7129(3) 0.0422(12) Uani 1 1 d . . . . .
H27A H 0.538651 0.114140 0.703246 0.063 Uiso 1 1 calc R U . . .
H27B H 0.453388 0.138949 0.691708 0.063 Uiso 1 1 calc R U . . .
H27C H 0.526388 0.194041 0.688223 0.063 Uiso 1 1 calc R U . . .
P2 P 0.18729(7) 0.27074(7) 0.39728(7) 0.0300(3) Uani 1 1 d . . . . .
N12 N 0.23671(19) 0.3479(2) 0.55822(19) 0.0276(8) Uani 1 1 d . . . . .
N22 N 0.29252(19) 0.2012(2) 0.48209(19) 0.0249(8) Uani 1 1 d . . . . .
N32 N 0.0613(2) 0.2268(3) 0.2597(2) 0.0507(12) Uani 1 1 d . . . . .
C2 C 0.2291(3) 0.3338(3) 0.3582(3) 0.0415(12) Uani 1 1 d . . . . .
H2A H 0.240711 0.300106 0.314103 0.062 Uiso 1 1 calc R U . . .
H2B H 0.279324 0.371070 0.397924 0.062 Uiso 1 1 calc R U . . .
H2C H 0.189995 0.364216 0.341321 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1810(2) 0.3342(3) 0.4861(3) 0.0291(10) Uani 1 1 d . . . . .
C22 C 0.1246(2) 0.3819(3) 0.4894(3) 0.0304(10) Uani 1 1 d . . . . .
C32 C 0.1453(2) 0.4266(3) 0.5690(3) 0.0317(11) Uani 1 1 d . . . . .
C42 C 0.1140(3) 0.4858(3) 0.6122(3) 0.0423(12) Uani 1 1 d . . . . .
H42 H 0.066677 0.500393 0.586982 0.051 Uiso 1 1 calc R U . . .
C52 C 0.1516(3) 0.5212(3) 0.6891(3) 0.0502(15) Uani 1 1 d . . . . .
H52 H 0.129806 0.560563 0.717521 0.060 Uiso 1 1 calc R U . . .
C62 C 0.2222(3) 0.5020(3) 0.7290(3) 0.0450(13) Uani 1 1 d . . . . .
H62 H 0.248294 0.529484 0.783335 0.054 Uiso 1 1 calc R U . . .
C72 C 0.2535(3) 0.4430(3) 0.6889(3) 0.0365(11) Uani 1 1 d . . . . .
H72 H 0.300290 0.428573 0.715306 0.044 Uiso 1 1 calc R U . . .
C82 C 0.2149(2) 0.4054(3) 0.6092(3) 0.0284(10) Uani 1 1 d . . . . .
C92 C 0.0584(3) 0.3909(3) 0.4258(3) 0.0444(13) Uani 1 1 d . . . . .
H92A H 0.029564 0.429562 0.448047 0.067 Uiso 1 1 calc R U . . .
H92B H 0.082114 0.410213 0.394887 0.067 Uiso 1 1 calc R U . . .
H92C H 0.020485 0.338815 0.392920 0.067 Uiso 1 1 calc R U . . .
C102 C 0.2493(2) 0.2024(3) 0.4110(2) 0.0267(10) Uani 1 1 d . . . . .
C112 C 0.2578(2) 0.1424(3) 0.3496(2) 0.0273(10) Uani 1 1 d . . . . .
C122 C 0.3092(2) 0.1001(2) 0.3849(2) 0.0264(10) Uani 1 1 d . . . . .
C132 C 0.3413(3) 0.0339(3) 0.3559(3) 0.0339(11) Uani 1 1 d . . . . .
H132 H 0.329131 0.007937 0.302162 0.041 Uiso 1 1 calc R U . . .
C142 C 0.3905(3) 0.0079(3) 0.4074(3) 0.0405(12) Uani 1 1 d . . . . .
H142 H 0.412150 -0.037022 0.388672 0.049 Uiso 1 1 calc R U . . .
C152 C 0.4094(3) 0.0460(3) 0.4867(3) 0.0392(12) Uani 1 1 d . . . . .
H152 H 0.444188 0.026766 0.520808 0.047 Uiso 1 1 calc R U . . .
C162 C 0.3791(3) 0.1099(3) 0.5159(3) 0.0332(11) Uani 1 1 d . . . . .
H162 H 0.391964 0.135205 0.569850 0.040 Uiso 1 1 calc R U . . .
C172 C 0.3284(2) 0.1375(2) 0.4647(2) 0.0243(9) Uani 1 1 d . . . . .
C182 C 0.2241(3) 0.1251(3) 0.2652(2) 0.0406(12) Uani 1 1 d . . . . .
H18D H 0.241431 0.078562 0.237311 0.061 Uiso 1 1 calc R U . . .
H18E H 0.164800 0.113432 0.246594 0.061 Uiso 1 1 calc R U . . .
H18F H 0.243953 0.171843 0.256428 0.061 Uiso 1 1 calc R U . . .
C192 C 0.0889(3) 0.2191(3) 0.3295(3) 0.0358(11) Uani 1 1 d . . . . .
C202 C 0.0331(3) 0.1672(3) 0.3391(3) 0.0358(11) Uani 1 1 d . . . . .
C212 C -0.0350(3) 0.1393(3) 0.2684(3) 0.0411(12) Uani 1 1 d . . . . .
C222 C -0.1116(3) 0.0871(3) 0.2408(3) 0.0540(15) Uani 1 1 d . . . . .
H222 H -0.125357 0.063042 0.272326 0.065 Uiso 1 1 calc R U . . .
C232 C -0.1653(3) 0.0715(4) 0.1693(4) 0.0662(18) Uani 1 1 d . . . . .
H232 H -0.216710 0.036064 0.150461 0.079 Uiso 1 1 calc R U . . .
C242 C -0.1455(3) 0.1072(5) 0.1232(4) 0.084(2) Uani 1 1 d . . . . .
H242 H -0.183436 0.094055 0.072606 0.101 Uiso 1 1 calc R U . . .
C252 C -0.0705(3) 0.1626(5) 0.1494(3) 0.079(2) Uani 1 1 d . . . . .
H252 H -0.058709 0.188312 0.118376 0.094 Uiso 1 1 calc R U . . .
C262 C -0.0144(3) 0.1775(4) 0.2233(3) 0.0512(14) Uani 1 1 d . . . . .
C272 C 0.0429(3) 0.1474(3) 0.4070(3) 0.0467(13) Uani 1 1 d . . . . .
H27D H -0.006116 0.109537 0.396967 0.070 Uiso 1 1 calc R U . . .
H27E H 0.089524 0.122895 0.417310 0.070 Uiso 1 1 calc R U . . .
H27F H 0.051785 0.196467 0.451816 0.070 Uiso 1 1 calc R U . . .
K1 K 0.65542(5) 0.22876(5) 0.36382(5) 0.0273(2) Uani 1 1 d . . . . .
O13 O 0.49064(17) 0.13024(17) 0.26906(17) 0.0336(7) Uani 1 1 d . . . . .
O23 O 0.62550(17) 0.06432(17) 0.26371(17) 0.0358(7) Uani 1 1 d . . . . .
O33 O 0.71819(17) 0.11152(17) 0.42399(17) 0.0344(7) Uani 1 1 d . . . . .
O43 O 0.62976(16) 0.21862(17) 0.49595(16) 0.0306(7) Uani 1 1 d . . . . .
O53 O 0.51418(16) 0.26741(17) 0.38830(16) 0.0291(7) Uani 1 1 d . . . . .
C13 C 0.4566(2) 0.2536(3) 0.3173(3) 0.0288(10) Uani 1 1 d . . . . .
C23 C 0.4155(3) 0.3114(3) 0.3075(3) 0.0372(11) Uani 1 1 d . . . . .
H23 H 0.423363 0.358806 0.350865 0.045 Uiso 1 1 calc R U . . .
C33 C 0.3627(3) 0.3015(3) 0.2353(3) 0.0477(14) Uani 1 1 d . . . . .
H33 H 0.334448 0.341760 0.228916 0.057 Uiso 1 1 calc R U . . .
C43 C 0.3516(3) 0.2318(3) 0.1722(3) 0.0468(13) Uani 1 1 d . . . . .
H43 H 0.315584 0.224428 0.122454 0.056 Uiso 1 1 calc R U . . .
C53 C 0.3927(3) 0.1730(3) 0.1816(3) 0.0409(12) Uani 1 1 d . . . . .
H53 H 0.384816 0.125531 0.138271 0.049 Uiso 1 1 calc R U . . .
C63 C 0.4451(2) 0.1835(3) 0.2537(3) 0.0306(10) Uani 1 1 d . . . . .
C73 C 0.4881(3) 0.0631(3) 0.2037(3) 0.0394(12) Uani 1 1 d . . . . .
H73A H 0.504835 0.081751 0.168165 0.047 Uiso 1 1 calc R U . . .
H73B H 0.432590 0.028750 0.175417 0.047 Uiso 1 1 calc R U . . .
C83 C 0.5460(3) 0.0171(3) 0.2350(3) 0.0407(12) Uani 1 1 d . . . . .
H83A H 0.534517 0.006334 0.276820 0.049 Uiso 1 1 calc R U . . .
H83B H 0.540137 -0.034923 0.193698 0.049 Uiso 1 1 calc R U . . .
C93 C 0.6867(3) 0.0264(3) 0.2934(3) 0.0431(12) Uani 1 1 d . . . . .
H93A H 0.739310 0.052978 0.296412 0.052 Uiso 1 1 calc R U . . .
H93B H 0.673745 -0.030450 0.257522 0.052 Uiso 1 1 calc R U . . .
C103 C 0.6943(3) 0.0297(3) 0.3727(3) 0.0400(12) Uani 1 1 d . . . . .
H10A H 0.641713 0.004370 0.370935 0.048 Uiso 1 1 calc R U . . .
H10B H 0.735160 0.000336 0.390201 0.048 Uiso 1 1 calc R U . . .
C113 C 0.7102(3) 0.1230(3) 0.4956(3) 0.0375(11) Uani 1 1 d . . . . .
H11A H 0.754298 0.167977 0.537316 0.045 Uiso 1 1 calc R U . . .
H11B H 0.716038 0.073985 0.506273 0.045 Uiso 1 1 calc R U . . .
C123 C 0.6297(2) 0.1409(3) 0.4961(3) 0.0321(11) Uani 1 1 d . . . . .
H12A H 0.585015 0.100786 0.450079 0.039 Uiso 1 1 calc R U . . .
H12B H 0.621878 0.138740 0.542680 0.039 Uiso 1 1 calc R U . . .
C133 C 0.5599(2) 0.2476(3) 0.5055(3) 0.0330(11) Uani 1 1 d . . . . .
H13A H 0.575388 0.306816 0.532048 0.040 Uiso 1 1 calc R U . . .
H13B H 0.542199 0.225655 0.538744 0.040 Uiso 1 1 calc R U . . .
C143 C 0.4904(2) 0.2245(3) 0.4303(2) 0.0308(10) Uani 1 1 d . . . . .
H14A H 0.477794 0.165886 0.400363 0.037 Uiso 1 1 calc R U . . .
H14B H 0.441522 0.239051 0.439582 0.037 Uiso 1 1 calc R U . . .
O14 O 0.60280(17) 0.22525(17) 0.21004(16) 0.0312(7) Uani 1 1 d . . . . .
O24 O 0.76936(16) 0.23655(18) 0.29791(16) 0.0341(7) Uani 1 1 d . . . . .
O34 O 0.82189(17) 0.28879(18) 0.46058(17) 0.0353(7) Uani 1 1 d . . . . .
O44 O 0.70603(19) 0.38628(19) 0.47543(18) 0.0409(8) Uani 1 1 d . . . . .
O54 O 0.61960(18) 0.36291(17) 0.32150(16) 0.0332(7) Uani 1 1 d . . . . .
C14 C 0.5760(2) 0.3559(3) 0.2479(2) 0.0276(10) Uani 1 1 d . . . . .
C24 C 0.5378(3) 0.4133(3) 0.2295(3) 0.0369(11) Uani 1 1 d . . . . .
H24 H 0.538045 0.460810 0.269101 0.044 Uiso 1 1 calc R U . . .
C34 C 0.4995(3) 0.4003(3) 0.1527(3) 0.0453(13) Uani 1 1 d . . . . .
H34 H 0.474183 0.439951 0.139980 0.054 Uiso 1 1 calc R U . . .
C44 C 0.4971(3) 0.3321(3) 0.0952(3) 0.0491(14) Uani 1 1 d . . . . .
H44 H 0.471148 0.324588 0.042866 0.059 Uiso 1 1 calc R U . . .
C54 C 0.5329(3) 0.2735(3) 0.1135(3) 0.0406(12) Uani 1 1 d . . . . .
H54 H 0.531060 0.225582 0.073455 0.049 Uiso 1 1 calc R U . . .
C64 C 0.5708(2) 0.2845(3) 0.1888(3) 0.0303(10) Uani 1 1 d . . . . .
C74 C 0.6610(3) 0.1945(3) 0.1777(2) 0.0339(11) Uani 1 1 d . . . . .
H74A H 0.645676 0.193091 0.124730 0.041 Uiso 1 1 calc R U . . .
H74B H 0.660361 0.138940 0.174661 0.041 Uiso 1 1 calc R U . . .
C84 C 0.7444(3) 0.2460(3) 0.2261(3) 0.0366(11) Uani 1 1 d . . . . .
H84A H 0.782236 0.229433 0.199650 0.044 Uiso 1 1 calc R U . . .
H84B H 0.744214 0.302921 0.234855 0.044 Uiso 1 1 calc R U . . .
C94 C 0.8507(2) 0.2788(3) 0.3464(3) 0.0368(11) Uani 1 1 d . . . . .
H94A H 0.855885 0.337231 0.360193 0.044 Uiso 1 1 calc R U . . .
H94B H 0.887853 0.261156 0.319494 0.044 Uiso 1 1 calc R U . . .
C104 C 0.8713(3) 0.2608(3) 0.4174(3) 0.0379(12) Uani 1 1 d . . . . .
H10C H 0.864398 0.202079 0.402456 0.045 Uiso 1 1 calc R U . . .
H10D H 0.928870 0.286394 0.450479 0.045 Uiso 1 1 calc R U . . .
C114 C 0.8465(3) 0.3709(3) 0.5085(3) 0.0446(13) Uani 1 1 d . . . . .
H11C H 0.857379 0.402942 0.479660 0.054 Uiso 1 1 calc R U . . .
H11D H 0.896765 0.381162 0.553182 0.054 Uiso 1 1 calc R U . . .
C124 C 0.7796(3) 0.3938(3) 0.5355(3) 0.0470(13) Uani 1 1 d . . . . .
H12C H 0.768515 0.359652 0.562441 0.056 Uiso 1 1 calc R U . . .
H12D H 0.798187 0.450160 0.573329 0.056 Uiso 1 1 calc R U . . .
C134 C 0.7091(3) 0.4477(3) 0.4482(3) 0.0488(13) Uani 1 1 d . . . . .
H13C H 0.754028 0.448249 0.429281 0.059 Uiso 1 1 calc R U . . .
H13D H 0.719965 0.500067 0.491067 0.059 Uiso 1 1 calc R U . . .
C144 C 0.6309(3) 0.4364(3) 0.3843(3) 0.0352(11) Uani 1 1 d . . . . .
H14C H 0.585291 0.434220 0.402151 0.042 Uiso 1 1 calc R U . . .
H14D H 0.633122 0.481874 0.367647 0.042 Uiso 1 1 calc R U . . .
K2 K 0.03533(5) 0.73385(6) 0.20475(5) 0.0304(2) Uani 1 1 d . . . . .
O15 O -0.09211(17) 0.81576(19) 0.15293(17) 0.0367(8) Uani 1 1 d . . . . .
O25 O 0.06590(18) 0.89677(19) 0.21794(18) 0.0406(8) Uani 1 1 d . . . . .
O35 O 0.10120(18) 0.85635(19) 0.35217(17) 0.0385(8) Uani 1 1 d . . . . .
O45 O -0.00309(16) 0.70841(18) 0.32507(16) 0.0322(7) Uani 1 1 d . . . . .
O55 O -0.12387(16) 0.71371(18) 0.20444(16) 0.0329(7) Uani 1 1 d . . . . .
C15 C -0.1774(2) 0.6999(3) 0.1329(2) 0.0296(10) Uani 1 1 d . . . . .
C25 C -0.2440(2) 0.6367(3) 0.0893(3) 0.0357(11) Uani 1 1 d . . . . .
H25 H -0.256324 0.598312 0.109092 0.043 Uiso 1 1 calc R U . . .
C35 C -0.2933(3) 0.6292(3) 0.0161(3) 0.0474(14) Uani 1 1 d . . . . .
H35 H -0.339262 0.585653 -0.014161 0.057 Uiso 1 1 calc R U . . .
C45 C -0.2751(3) 0.6847(4) -0.0121(3) 0.0517(15) Uani 1 1 d . . . . .
H45 H -0.308804 0.678884 -0.062152 0.062 Uiso 1 1 calc R U . . .
C55 C -0.2088(3) 0.7491(3) 0.0306(3) 0.0423(12) Uani 1 1 d . . . . .
H55 H -0.197145 0.787311 0.010348 0.051 Uiso 1 1 calc R U . . .
C65 C -0.1596(2) 0.7568(3) 0.1039(2) 0.0317(11) Uani 1 1 d . . . . .
C75 C -0.0671(3) 0.8777(3) 0.1308(3) 0.0394(12) Uani 1 1 d . . . . .
H75A H -0.112183 0.903485 0.114978 0.047 Uiso 1 1 calc R U . . .
H75B H -0.049009 0.855797 0.087255 0.047 Uiso 1 1 calc R U . . .
C85 C 0.0015(3) 0.9368(3) 0.2005(3) 0.0466(13) Uani 1 1 d . . . . .
H85A H 0.020042 0.983540 0.190206 0.056 Uiso 1 1 calc R U . . .
H85B H -0.016269 0.956195 0.244620 0.056 Uiso 1 1 calc R U . . .
C95 C 0.1299(3) 0.9416(3) 0.2906(3) 0.0507(14) Uani 1 1 d . . . . .
H95A H 0.141489 0.998471 0.297217 0.061 Uiso 1 1 calc R U . . .
H95B H 0.179320 0.921345 0.290348 0.061 Uiso 1 1 calc R U . . .
C105 C 0.1117(3) 0.9373(3) 0.3582(3) 0.0474(13) Uani 1 1 d . . . . .
H10E H 0.156904 0.972113 0.406828 0.057 Uiso 1 1 calc R U . . .
H10F H 0.061842 0.956380 0.358835 0.057 Uiso 1 1 calc R U . . .
C115 C 0.0729(3) 0.8464(3) 0.4090(3) 0.0382(12) Uani 1 1 d . . . . .
H11E H 0.021717 0.864491 0.404489 0.046 Uiso 1 1 calc R U . . .
H11F H 0.113489 0.879161 0.461267 0.046 Uiso 1 1 calc R U . . .
C125 C 0.0592(3) 0.7592(3) 0.3968(3) 0.0387(12) Uani 1 1 d . . . . .
H12E H 0.110352 0.741571 0.399464 0.046 Uiso 1 1 calc R U . . .
H12F H 0.044866 0.753118 0.439193 0.046 Uiso 1 1 calc R U . . .
C135 C -0.0826(2) 0.7091(3) 0.3265(2) 0.0326(11) Uani 1 1 d . . . . .
H13E H -0.087659 0.765103 0.348943 0.039 Uiso 1 1 calc R U . . .
H13F H -0.092577 0.680764 0.358562 0.039 Uiso 1 1 calc R U . . .
C145 C -0.1429(3) 0.6680(3) 0.2455(3) 0.0347(11) Uani 1 1 d . . . . .
H14E H -0.138199 0.611986 0.222446 0.042 Uiso 1 1 calc R U . . .
H14F H -0.198781 0.667453 0.244270 0.042 Uiso 1 1 calc R U . . .
O16 O 0.0391(2) 0.5651(2) 0.17947(18) 0.0471(9) Uani 1 1 d . . . . .
O26 O 0.1722(2) 0.6854(2) 0.28949(19) 0.0522(10) Uani 1 1 d . . . . .
O36 O 0.17968(19) 0.7560(2) 0.18202(19) 0.0512(9) Uani 1 1 d . . . . .
O46 O 0.0271(2) 0.7276(2) 0.05307(19) 0.0465(9) Uani 1 1 d . . . . .
O56 O -0.0374(2) 0.5907(2) 0.06237(19) 0.0502(9) Uani 1 1 d . . . . .
C16 C -0.0806(3) 0.5326(3) 0.0730(3) 0.0448(13) Uani 1 1 d . . . . .
C26 C -0.1582(3) 0.4894(3) 0.0263(3) 0.0545(15) Uani 1 1 d . . . . .
H26 H -0.186559 0.499440 -0.017760 0.065 Uiso 1 1 calc R U . . .
C36 C -0.1954(4) 0.4308(4) 0.0433(4) 0.0668(18) Uani 1 1 d . . . . .
H36 H -0.249184 0.400956 0.011183 0.080 Uiso 1 1 calc R U . . .
C46 C -0.1536(4) 0.4169(4) 0.1066(4) 0.0671(19) Uani 1 1 d . . . . .
H46 H -0.178790 0.376539 0.117946 0.081 Uiso 1 1 calc R U . . .
C56 C -0.0754(4) 0.4600(3) 0.1548(3) 0.0606(16) Uani 1 1 d . . . . .
H56 H -0.046966 0.449595 0.198634 0.073 Uiso 1 1 calc R U . . .
C66 C -0.0401(3) 0.5182(3) 0.1377(3) 0.0459(13) Uani 1 1 d . . . . .
C76 C 0.0883(3) 0.5546(4) 0.2448(3) 0.0560(15) Uani 1 1 d . . . . .
H76A H 0.087493 0.497017 0.232909 0.067 Uiso 1 1 calc R U . . .
H76B H 0.068857 0.575173 0.287598 0.067 Uiso 1 1 calc R U . . .
C86 C 0.1725(3) 0.6011(4) 0.2666(3) 0.0563(16) Uani 1 1 d . . . . .
H86A H 0.210895 0.591865 0.309666 0.068 Uiso 1 1 calc R U . . .
H86B H 0.189855 0.583120 0.222149 0.068 Uiso 1 1 calc R U . . .
C96 C 0.2438(3) 0.7350(4) 0.2957(3) 0.0675(18) Uani 1 1 d . . . . .
H96A H 0.292083 0.719968 0.324071 0.081 Uiso 1 1 calc R U . . .
H96B H 0.246516 0.791714 0.325920 0.081 Uiso 1 1 calc R U . . .
C106 C 0.2460(3) 0.7276(4) 0.2203(3) 0.0701(19) Uani 1 1 d . . . . .
H10G H 0.297961 0.759790 0.227446 0.084 Uiso 1 1 calc R U . . .
H10H H 0.241474 0.670854 0.188688 0.084 Uiso 1 1 calc R U . . .
C116 C 0.1725(3) 0.7377(4) 0.1045(3) 0.0611(17) Uani 1 1 d . . . . .
H11G H 0.160913 0.678837 0.076522 0.073 Uiso 1 1 calc R U . . .
H11H H 0.224036 0.761739 0.103493 0.073 Uiso 1 1 calc R U . . .
C126 C 0.1061(3) 0.7700(4) 0.0665(3) 0.0624(17) Uani 1 1 d . . . . .
H12G H 0.114246 0.827309 0.099153 0.075 Uiso 1 1 calc R U . . .
H12H H 0.108643 0.767036 0.016621 0.075 Uiso 1 1 calc R U . . .
C136 C 0.0016(3) 0.6525(3) -0.0103(3) 0.0467(13) Uani 1 1 d . . . . .
H13G H 0.046848 0.624725 -0.007625 0.056 Uiso 1 1 calc R U . . .
H13H H -0.014810 0.660776 -0.059240 0.056 Uiso 1 1 calc R U . . .
C146 C -0.0682(3) 0.6025(3) -0.0079(3) 0.0479(13) Uani 1 1 d . . . . .
H14G H -0.113000 0.630620 -0.008530 0.058 Uiso 1 1 calc R U . . .
H14H H -0.088522 0.550375 -0.052718 0.058 Uiso 1 1 calc R U . . .
N17 N 0.1866(3) 0.4057(4) 0.1865(3) 0.0790(17) Uani 1 1 d . . . . .
C17 C 0.1621(3) 0.3377(4) 0.1623(3) 0.0520(14) Uani 1 1 d . . . . .
C27 C 0.1315(3) 0.2529(3) 0.1329(3) 0.0591(15) Uani 1 1 d . . . . .
H27G H 0.104101 0.240455 0.164755 0.089 Uiso 1 1 calc R U . . .
H27H H 0.176404 0.225782 0.134253 0.089 Uiso 1 1 calc R U . . .
H27I H 0.092887 0.234210 0.079679 0.089 Uiso 1 1 calc R U . . .
C18 C 0.5388(5) 0.9736(5) 0.0158(5) 0.059(3) Uani 0.5 1 d D U P A -1
C28 C 0.4627(6) 0.9519(6) 0.0153(5) 0.047(3) Uani 0.5 1 d D U P A -1
H28 H 0.451296 0.910472 0.032009 0.056 Uiso 0.5 1 calc R U P A -1
C38 C 0.4018(5) 0.9906(6) -0.0099(5) 0.059(3) Uani 0.5 1 d D U P A -1
H38 H 0.349194 0.975565 -0.010302 0.071 Uiso 0.5 1 calc R U P A -1
C48 C 0.4193(7) 1.0506(6) -0.0340(5) 0.064(4) Uani 0.5 1 d D U P A -1
H48 H 0.378722 1.077325 -0.051180 0.077 Uiso 0.5 1 calc R U P A -1
C58 C 0.4960(7) 1.0718(6) -0.0332(5) 0.077(4) Uani 0.5 1 d D U P A -1
H58 H 0.507878 1.113231 -0.049874 0.092 Uiso 0.5 1 calc R U P A -1
C68 C 0.5558(7) 1.0335(6) -0.0085(6) 0.064(4) Uani 0.5 1 d D U P A -1
H68 H 0.608356 1.048435 -0.008202 0.077 Uiso 0.5 1 calc R U P A -1
C78 C 0.6058(7) 0.9321(8) 0.0429(6) 0.092(5) Uani 0.5 1 d D U P A -1
H78A H 0.584938 0.891154 0.058254 0.138 Uiso 0.5 1 calc R U P A -1
H78B H 0.624123 0.906752 0.000771 0.138 Uiso 0.5 1 calc R U P A -1
H78C H 0.651417 0.971943 0.086955 0.138 Uiso 0.5 1 calc R U P A -1
O19 O 0.0364(9) 0.0324(12) -0.0031(9) 0.126(5) Uani 0.5 1 d D U P B -2
C19 C 0.0973(14) 0.0175(18) 0.0514(16) 0.146(8) Uani 0.5 1 d D U P B -2
H19A H 0.088214 -0.040671 0.040197 0.175 Uiso 0.5 1 calc R U P B -2
H19B H 0.097321 0.046168 0.103622 0.175 Uiso 0.5 1 calc R U P B -2
C29 C 0.1774(10) 0.0471(11) 0.0474(10) 0.125(6) Uani 0.5 1 d D U P B -2
H29A H 0.221500 0.037355 0.085253 0.188 Uiso 0.5 1 calc R U P B -2
H29B H 0.176723 0.018243 -0.004425 0.188 Uiso 0.5 1 calc R U P B -2
H29C H 0.185795 0.104741 0.058750 0.188 Uiso 0.5 1 calc R U P B -2
C39 C -0.0378(15) -0.020(2) -0.0235(18) 0.144(8) Uani 0.5 1 d D U P B -2
H39A H -0.042597 -0.027494 0.021954 0.173 Uiso 0.5 1 calc R U P B -2
H39B H -0.043048 -0.072402 -0.063352 0.173 Uiso 0.5 1 calc R U P B -2
C49 C -0.1019(14) 0.0217(13) -0.0547(14) 0.142(8) Uani 0.5 1 d D U P B -2
H49A H -0.155756 -0.011513 -0.070263 0.213 Uiso 0.5 1 calc R U P B -2
H49B H -0.095494 0.074054 -0.014634 0.213 Uiso 0.5 1 calc R U P B -2
H49C H -0.095942 0.029419 -0.099421 0.213 Uiso 0.5 1 calc R U P B -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
Fe1 N11 2.017(3) . ?
Fe1 N21 2.019(3) . ?
Fe1 N12 2.028(3) . ?
Fe1 N22 2.028(3) . ?
P1 C191 1.772(4) . ?
P1 C101 1.777(4) . ?
P1 C11 1.785(4) . ?
P1 C1 1.797(4) . ?
N11 C81 1.374(5) . ?
N11 C11 1.399(5) . ?
N21 C171 1.376(5) . ?
N21 C101 1.393(5) . ?
N31 C261 1.365(6) . ?
N31 C191 1.377(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 C21 1.394(6) . ?
C21 C31 1.430(6) . ?
C21 C91 1.493(6) . ?
C31 C41 1.404(6) . ?
C31 C81 1.416(6) . ?
C41 C51 1.374(6) . ?
C41 H41 0.9500 . ?
C51 C61 1.392(6) . ?
C51 H51 0.9500 . ?
C61 C71 1.371(6) . ?
C61 H61 0.9500 . ?
C71 C81 1.399(6) . ?
C71 H71 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C101 C111 1.411(5) . ?
C111 C121 1.422(6) . ?
C111 C181 1.494(6) . ?
C121 C131 1.408(6) . ?
C121 C171 1.413(6) . ?
C131 C141 1.359(7) . ?
C131 H131 0.9500 . ?
C141 C151 1.388(7) . ?
C141 H141 0.9500 . ?
C151 C161 1.369(6) . ?
C151 H151 0.9500 . ?
C161 C171 1.396(6) . ?
C161 H161 0.9500 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C191 C201 1.394(6) . ?
C201 C211 1.411(6) . ?
C201 C271 1.499(6) . ?
C211 C221 1.414(6) . ?
C211 C261 1.433(6) . ?
C221 C231 1.389(7) . ?
C221 H221 0.9500 . ?
C231 C241 1.403(8) . ?
C231 H231 0.9500 . ?
C241 C251 1.359(7) . ?
C241 H241 0.9500 . ?
C251 C261 1.422(6) . ?
C251 H251 0.9500 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
P2 C192 1.765(5) . ?
P2 C102 1.775(4) . ?
P2 C12 1.797(5) . ?
P2 C2 1.811(5) . ?
N12 C82 1.372(5) . ?
N12 C12 1.384(5) . ?
N22 C172 1.373(5) . ?
N22 C102 1.388(5) . ?
N32 C262 1.366(6) . ?
N32 C192 1.378(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C12 C22 1.395(6) . ?
C22 C32 1.414(6) . ?
C22 C92 1.502(6) . ?
C32 C42 1.416(6) . ?
C32 C82 1.417(6) . ?
C42 C52 1.341(7) . ?
C42 H42 0.9500 . ?
C52 C62 1.409(7) . ?
C52 H52 0.9500 . ?
C62 C72 1.384(6) . ?
C62 H62 0.9500 . ?
C72 C82 1.392(6) . ?
C72 H72 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C102 C112 1.396(6) . ?
C112 C122 1.421(6) . ?
C112 C182 1.497(6) . ?
C122 C172 1.406(6) . ?
C122 C132 1.408(6) . ?
C132 C142 1.372(6) . ?
C132 H132 0.9500 . ?
C142 C152 1.399(6) . ?
C142 H142 0.9500 . ?
C152 C162 1.359(6) . ?
C152 H152 0.9500 . ?
C162 C172 1.400(6) . ?
C162 H162 0.9500 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C192 C202 1.407(6) . ?
C202 C212 1.424(6) . ?
C202 C272 1.473(7) . ?
C212 C262 1.414(7) . ?
C212 C222 1.415(7) . ?
C222 C232 1.354(7) . ?
C222 H222 0.9500 . ?
C232 C242 1.396(9) . ?
C232 H232 0.9500 . ?
C242 C252 1.424(9) . ?
C242 H242 0.9500 . ?
C252 C262 1.407(7) . ?
C252 H252 0.9500 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
K1 O24 2.763(3) . ?
K1 O44 2.805(3) . ?
K1 O53 2.827(3) . ?
K1 O34 2.842(3) . ?
K1 O23 2.859(3) . ?
K1 O43 2.865(3) . ?
K1 O14 2.874(3) . ?
K1 O54 2.901(3) . ?
K1 O33 2.928(3) . ?
K1 O13 2.936(3) . ?
K1 C13 3.493(4) . ?
O13 C63 1.374(5) . ?
O13 C73 1.434(5) . ?
O23 C83 1.414(5) . ?
O23 C93 1.426(5) . ?
O33 C103 1.418(5) . ?
O33 C113 1.423(5) . ?
O43 C123 1.414(5) . ?
O43 C133 1.443(5) . ?
O53 C13 1.379(5) . ?
O53 C143 1.444(5) . ?
C13 C23 1.371(6) . ?
C13 C63 1.399(6) . ?
C23 C33 1.385(7) . ?
C23 H23 0.9500 . ?
C33 C43 1.391(7) . ?
C33 H33 0.9500 . ?
C43 C53 1.383(7) . ?
C43 H43 0.9500 . ?
C53 C63 1.378(6) . ?
C53 H53 0.9500 . ?
C73 C83 1.507(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C93 C103 1.516(6) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C113 C123 1.509(6) . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C123 H12A 0.9900 . ?
C123 H12B 0.9900 . ?
C133 C143 1.502(6) . ?
C133 H13A 0.9900 . ?
C133 H13B 0.9900 . ?
C143 H14A 0.9900 . ?
C143 H14B 0.9900 . ?
O14 C64 1.392(5) . ?
O14 C74 1.449(5) . ?
O24 C94 1.424(5) . ?
O24 C84 1.430(5) . ?
O34 C114 1.405(5) . ?
O34 C104 1.430(5) . ?
O44 C134 1.398(6) . ?
O44 C124 1.427(6) . ?
O54 C14 1.376(5) . ?
O54 C144 1.429(5) . ?
C14 C24 1.389(6) . ?
C14 C64 1.395(6) . ?
C24 C34 1.385(7) . ?
C24 H24 0.9500 . ?
C34 C44 1.359(7) . ?
C34 H34 0.9500 . ?
C44 C54 1.385(7) . ?
C44 H44 0.9500 . ?
C54 C64 1.368(6) . ?
C54 H54 0.9500 . ?
C74 C84 1.496(6) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C94 C104 1.497(6) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C104 H10C 0.9900 . ?
C104 H10D 0.9900 . ?
C114 C124 1.497(7) . ?
C114 H11C 0.9900 . ?
C114 H11D 0.9900 . ?
C124 H12C 0.9900 . ?
C124 H12D 0.9900 . ?
C134 C144 1.501(6) . ?
C134 H13C 0.9900 . ?
C134 H13D 0.9900 . ?
C144 H14C 0.9900 . ?
C144 H14D 0.9900 . ?
K2 O36 2.772(3) . ?
K2 O35 2.797(3) . ?
K2 O55 2.831(3) . ?
K2 O45 2.850(3) . ?
K2 O25 2.865(3) . ?
K2 O26 2.901(3) . ?
K2 O56 2.916(3) . ?
K2 O46 2.932(3) . ?
K2 O15 2.946(3) . ?
K2 O16 2.948(4) . ?
K2 C15 3.521(4) . ?
O15 C65 1.362(5) . ?
O15 C75 1.422(5) . ?
O25 C95 1.427(6) . ?
O25 C85 1.435(6) . ?
O35 C105 1.424(6) . ?
O35 C115 1.430(5) . ?
O45 C125 1.426(5) . ?
O45 C135 1.431(5) . ?
O55 C15 1.360(5) . ?
O55 C145 1.431(5) . ?
C15 C25 1.377(6) . ?
C15 C65 1.399(6) . ?
C25 C35 1.394(6) . ?
C25 H25 0.9500 . ?
C35 C45 1.366(7) . ?
C35 H35 0.9500 . ?
C45 C55 1.386(7) . ?
C45 H45 0.9500 . ?
C55 C65 1.393(6) . ?
C55 H55 0.9500 . ?
C75 C85 1.497(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C95 C105 1.502(7) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C105 H10E 0.9900 . ?
C105 H10F 0.9900 . ?
C115 C125 1.502(7) . ?
C115 H11E 0.9900 . ?
C115 H11F 0.9900 . ?
C125 H12E 0.9900 . ?
C125 H12F 0.9900 . ?
C135 C145 1.498(6) . ?
C135 H13E 0.9900 . ?
C135 H13F 0.9900 . ?
C145 H14E 0.9900 . ?
C145 H14F 0.9900 . ?
O16 C66 1.401(6) . ?
O16 C76 1.404(6) . ?
O26 C96 1.438(6) . ?
O26 C86 1.444(6) . ?
O36 C116 1.420(6) . ?
O36 C106 1.436(6) . ?
O46 C136 1.418(6) . ?
O46 C126 1.440(6) . ?
O56 C16 1.362(6) . ?
O56 C146 1.428(6) . ?
C16 C26 1.373(7) . ?
C16 C66 1.387(7) . ?
C26 C36 1.391(8) . ?
C26 H26 0.9500 . ?
C36 C46 1.366(8) . ?
C36 H36 0.9500 . ?
C46 C56 1.385(8) . ?
C46 H46 0.9500 . ?
C56 C66 1.371(7) . ?
C56 H56 0.9500 . ?
C76 C86 1.504(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C96 C106 1.471(8) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C106 H10G 0.9900 . ?
C106 H10H 0.9900 . ?
C116 C126 1.480(8) . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C126 H12G 0.9900 . ?
C126 H12H 0.9900 . ?
C136 C146 1.495(7) . ?
C136 H13G 0.9900 . ?
C136 H13H 0.9900 . ?
C146 H14G 0.9900 . ?
C146 H14H 0.9900 . ?
N17 C17 1.144(7) . ?
C17 C27 1.431(8) . ?
C27 H27G 0.9800 . ?
C27 H27H 0.9800 . ?
C27 H27I 0.9800 . ?
C18 C68 1.376(9) . ?
C18 C28 1.374(8) . ?
C18 C78 1.528(9) . ?
C28 C38 1.405(8) . ?
C28 H28 0.9500 . ?
C38 C48 1.379(9) . ?
C38 H38 0.9500 . ?
C48 C58 1.382(9) . ?
C48 H48 0.9500 . ?
C58 C68 1.383(9) . ?
C58 H58 0.9500 . ?
C68 H68 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O19 C19 1.392(18) . ?
O19 C39 1.405(18) . ?
C19 C29 1.52(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C39 C49 1.51(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Fe1 N21 96.78(13) . . ?
N11 Fe1 N12 118.90(13) . . ?
N21 Fe1 N12 113.96(14) . . ?
N11 Fe1 N22 112.74(14) . . ?
N21 Fe1 N22 119.68(13) . . ?
N12 Fe1 N22 96.35(13) . . ?
C191 P1 C101 110.12(19) . . ?
C191 P1 C11 109.7(2) . . ?
C101 P1 C11 112.0(2) . . ?
C191 P1 C1 106.2(2) . . ?
C101 P1 C1 109.7(2) . . ?
C11 P1 C1 109.0(2) . . ?
C81 N11 C11 104.4(3) . . ?
C81 N11 Fe1 125.6(3) . . ?
C11 N11 Fe1 129.7(3) . . ?
C171 N21 C101 105.4(3) . . ?
C171 N21 Fe1 124.7(3) . . ?
C101 N21 Fe1 129.7(3) . . ?
C261 N31 C191 102.9(4) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C21 C11 N11 112.9(3) . . ?
C21 C11 P1 122.6(3) . . ?
N11 C11 P1 124.5(3) . . ?
C11 C21 C31 104.7(3) . . ?
C11 C21 C91 129.5(4) . . ?
C31 C21 C91 125.7(4) . . ?
C41 C31 C81 119.6(4) . . ?
C41 C31 C21 133.8(4) . . ?
C81 C31 C21 106.7(4) . . ?
C51 C41 C31 118.7(4) . . ?
C51 C41 H41 120.7 . . ?
C31 C41 H41 120.7 . . ?
C41 C51 C61 121.0(4) . . ?
C41 C51 H51 119.5 . . ?
C61 C51 H51 119.5 . . ?
C71 C61 C51 121.9(4) . . ?
C71 C61 H61 119.0 . . ?
C51 C61 H61 119.0 . . ?
C61 C71 C81 117.9(4) . . ?
C61 C71 H71 121.0 . . ?
C81 C71 H71 121.0 . . ?
N11 C81 C71 127.8(4) . . ?
N11 C81 C31 111.3(3) . . ?
C71 C81 C31 120.8(4) . . ?
C21 C91 H91A 109.5 . . ?
C21 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C21 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N21 C101 C111 111.7(4) . . ?
N21 C101 P1 125.0(3) . . ?
C111 C101 P1 123.2(3) . . ?
C101 C111 C121 105.0(4) . . ?
C101 C111 C181 128.8(4) . . ?
C121 C111 C181 126.2(4) . . ?
C131 C121 C171 119.4(4) . . ?
C131 C121 C111 133.5(4) . . ?
C171 C121 C111 107.1(4) . . ?
C141 C131 C121 118.5(5) . . ?
C141 C131 H131 120.8 . . ?
C121 C131 H131 120.8 . . ?
C131 C141 C151 121.9(4) . . ?
C131 C141 H141 119.1 . . ?
C151 C141 H141 119.1 . . ?
C161 C151 C141 121.4(5) . . ?
C161 C151 H151 119.3 . . ?
C141 C151 H151 119.3 . . ?
C151 C161 C171 118.1(4) . . ?
C151 C161 H161 121.0 . . ?
C171 C161 H161 121.0 . . ?
N21 C171 C161 128.4(4) . . ?
N21 C171 C121 110.8(4) . . ?
C161 C171 C121 120.8(4) . . ?
C111 C181 H18A 109.5 . . ?
C111 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C111 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
N31 C191 C201 114.9(4) . . ?
N31 C191 P1 119.9(3) . . ?
C201 C191 P1 125.1(3) . . ?
C191 C201 C211 104.2(4) . . ?
C191 C201 C271 128.0(4) . . ?
C211 C201 C271 127.8(4) . . ?
C201 C211 C221 134.2(4) . . ?
C201 C211 C261 105.8(4) . . ?
C221 C211 C261 120.0(4) . . ?
C231 C221 C211 118.6(5) . . ?
C231 C221 H221 120.7 . . ?
C211 C221 H221 120.7 . . ?
C221 C231 C241 120.7(5) . . ?
C221 C231 H231 119.6 . . ?
C241 C231 H231 119.6 . . ?
C251 C241 C231 122.3(5) . . ?
C251 C241 H241 118.8 . . ?
C231 C241 H241 118.8 . . ?
C241 C251 C261 118.8(5) . . ?
C241 C251 H251 120.6 . . ?
C261 C251 H251 120.6 . . ?
N31 C261 C251 128.2(5) . . ?
N31 C261 C211 112.2(4) . . ?
C251 C261 C211 119.5(4) . . ?
C201 C271 H27A 109.5 . . ?
C201 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C201 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C192 P2 C102 110.8(2) . . ?
C192 P2 C12 109.5(2) . . ?
C102 P2 C12 111.9(2) . . ?
C192 P2 C2 106.7(2) . . ?
C102 P2 C2 109.3(2) . . ?
C12 P2 C2 108.4(2) . . ?
C82 N12 C12 105.2(3) . . ?
C82 N12 Fe1 123.6(3) . . ?
C12 N12 Fe1 129.5(3) . . ?
C172 N22 C102 104.3(3) . . ?
C172 N22 Fe1 125.0(3) . . ?
C102 N22 Fe1 130.1(3) . . ?
C262 N32 C192 103.1(4) . . ?
P2 C2 H2A 109.5 . . ?
P2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N12 C12 C22 112.6(4) . . ?
N12 C12 P2 123.8(3) . . ?
C22 C12 P2 123.2(3) . . ?
C12 C22 C32 104.7(4) . . ?
C12 C22 C92 130.3(4) . . ?
C32 C22 C92 124.9(4) . . ?
C22 C32 C42 134.3(4) . . ?
C22 C32 C82 107.4(4) . . ?
C42 C32 C82 118.3(4) . . ?
C52 C42 C32 119.6(5) . . ?
C52 C42 H42 120.2 . . ?
C32 C42 H42 120.2 . . ?
C42 C52 C62 122.3(4) . . ?
C42 C52 H52 118.9 . . ?
C62 C52 H52 118.9 . . ?
C72 C62 C52 119.8(5) . . ?
C72 C62 H62 120.1 . . ?
C52 C62 H62 120.1 . . ?
C62 C72 C82 118.6(4) . . ?
C62 C72 H72 120.7 . . ?
C82 C72 H72 120.7 . . ?
N12 C82 C72 128.5(4) . . ?
N12 C82 C32 110.1(4) . . ?
C72 C82 C32 121.4(4) . . ?
C22 C92 H92A 109.5 . . ?
C22 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C22 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N22 C102 C112 113.0(4) . . ?
N22 C102 P2 124.6(3) . . ?
C112 C102 P2 122.4(3) . . ?
C102 C112 C122 104.4(4) . . ?
C102 C112 C182 129.8(4) . . ?
C122 C112 C182 125.8(4) . . ?
C172 C122 C132 119.6(4) . . ?
C172 C122 C112 107.0(4) . . ?
C132 C122 C112 133.4(4) . . ?
C142 C132 C122 118.2(4) . . ?
C142 C132 H132 120.9 . . ?
C122 C132 H132 120.9 . . ?
C132 C142 C152 121.6(4) . . ?
C132 C142 H142 119.2 . . ?
C152 C142 H142 119.2 . . ?
C162 C152 C142 121.2(4) . . ?
C162 C152 H152 119.4 . . ?
C142 C152 H152 119.4 . . ?
C152 C162 C172 118.5(4) . . ?
C152 C162 H162 120.8 . . ?
C172 C162 H162 120.8 . . ?
N22 C172 C162 127.8(4) . . ?
N22 C172 C122 111.3(3) . . ?
C162 C172 C122 120.9(4) . . ?
C112 C182 H18D 109.5 . . ?
C112 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C112 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
N32 C192 C202 114.2(4) . . ?
N32 C192 P2 120.2(4) . . ?
C202 C192 P2 125.5(3) . . ?
C192 C202 C212 103.8(4) . . ?
C192 C202 C272 127.8(4) . . ?
C212 C202 C272 128.3(4) . . ?
C262 C212 C222 121.0(5) . . ?
C262 C212 C202 105.9(4) . . ?
C222 C212 C202 133.0(5) . . ?
C232 C222 C212 119.6(6) . . ?
C232 C222 H222 120.2 . . ?
C212 C222 H222 120.2 . . ?
C222 C232 C242 120.3(6) . . ?
C222 C232 H232 119.9 . . ?
C242 C232 H232 119.9 . . ?
C232 C242 C252 122.2(6) . . ?
C232 C242 H242 118.9 . . ?
C252 C242 H242 118.9 . . ?
C262 C252 C242 117.2(6) . . ?
C262 C252 H252 121.4 . . ?
C242 C252 H252 121.4 . . ?
N32 C262 C252 127.5(6) . . ?
N32 C262 C212 112.9(4) . . ?
C252 C262 C212 119.6(5) . . ?
C202 C272 H27D 109.5 . . ?
C202 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C202 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
O24 K1 O44 98.34(9) . . ?
O24 K1 O53 151.30(9) . . ?
O44 K1 O53 74.81(9) . . ?
O24 K1 O34 60.84(9) . . ?
O44 K1 O34 61.19(9) . . ?
O53 K1 O34 131.33(9) . . ?
O24 K1 O23 78.92(9) . . ?
O44 K1 O23 171.49(9) . . ?
O53 K1 O23 111.43(9) . . ?
O34 K1 O23 110.80(9) . . ?
O24 K1 O43 144.45(9) . . ?
O44 K1 O43 74.21(9) . . ?
O53 K1 O43 61.51(8) . . ?
O34 K1 O43 86.18(8) . . ?
O23 K1 O43 103.27(9) . . ?
O24 K1 O14 61.45(8) . . ?
O44 K1 O14 111.85(9) . . ?
O53 K1 O14 94.69(8) . . ?
O34 K1 O14 119.39(9) . . ?
O23 K1 O14 74.08(9) . . ?
O43 K1 O14 153.86(8) . . ?
O24 K1 O54 82.36(9) . . ?
O44 K1 O54 59.10(9) . . ?
O53 K1 O54 70.12(8) . . ?
O34 K1 O54 101.13(9) . . ?
O23 K1 O54 127.86(9) . . ?
O43 K1 O54 119.36(8) . . ?
O14 K1 O54 54.28(8) . . ?
O24 K1 O33 93.42(9) . . ?
O44 K1 O33 113.32(9) . . ?
O53 K1 O33 115.01(9) . . ?
O34 K1 O33 69.27(8) . . ?
O23 K1 O33 59.15(8) . . ?
O43 K1 O33 60.34(8) . . ?
O14 K1 O33 130.78(9) . . ?
O54 K1 O33 170.34(9) . . ?
O24 K1 O13 120.38(9) . . ?
O44 K1 O13 129.36(9) . . ?
O53 K1 O13 55.37(8) . . ?
O34 K1 O13 165.86(9) . . ?
O23 K1 O13 57.99(8) . . ?
O43 K1 O13 88.29(8) . . ?
O14 K1 O13 68.01(8) . . ?
O54 K1 O13 92.92(9) . . ?
O33 K1 O13 96.70(9) . . ?
O24 K1 C13 133.43(10) . . ?
O44 K1 C13 88.32(10) . . ?
O53 K1 C13 22.17(9) . . ?
O34 K1 C13 149.31(10) . . ?
O23 K1 C13 99.44(9) . . ?
O43 K1 C13 81.76(9) . . ?
O14 K1 C13 73.24(9) . . ?
O54 K1 C13 61.86(9) . . ?
O33 K1 C13 126.02(9) . . ?
O13 K1 C13 41.65(9) . . ?
C63 O13 C73 116.5(3) . . ?
C63 O13 K1 104.9(2) . . ?
C73 O13 K1 112.5(2) . . ?
C83 O23 C93 113.4(3) . . ?
C83 O23 K1 117.4(2) . . ?
C93 O23 K1 111.7(3) . . ?
C103 O33 C113 112.7(3) . . ?
C103 O33 K1 117.8(2) . . ?
C113 O33 K1 111.6(2) . . ?
C123 O43 C133 113.7(3) . . ?
C123 O43 K1 111.2(2) . . ?
C133 O43 K1 112.5(2) . . ?
C13 O53 C143 115.2(3) . . ?
C13 O53 K1 107.2(2) . . ?
C143 O53 K1 110.5(2) . . ?
C23 C13 O53 120.0(4) . . ?
C23 C13 C63 119.8(4) . . ?
O53 C13 C63 120.0(4) . . ?
C23 C13 K1 138.4(3) . . ?
O53 C13 K1 50.65(18) . . ?
C63 C13 K1 80.7(2) . . ?
C13 C23 C33 120.8(5) . . ?
C13 C23 H23 119.6 . . ?
C33 C23 H23 119.6 . . ?
C23 C33 C43 119.1(5) . . ?
C23 C33 H33 120.4 . . ?
C43 C33 H33 120.4 . . ?
C53 C43 C33 120.4(5) . . ?
C53 C43 H43 119.8 . . ?
C33 C43 H43 119.8 . . ?
C63 C53 C43 120.0(5) . . ?
C63 C53 H53 120.0 . . ?
C43 C53 H53 120.0 . . ?
O13 C63 C53 124.8(4) . . ?
O13 C63 C13 115.4(4) . . ?
C53 C63 C13 119.8(4) . . ?
O13 C73 C83 106.4(4) . . ?
O13 C73 H73A 110.5 . . ?
C83 C73 H73A 110.5 . . ?
O13 C73 H73B 110.5 . . ?
C83 C73 H73B 110.5 . . ?
H73A C73 H73B 108.6 . . ?
O23 C83 C73 107.8(4) . . ?
O23 C83 H83A 110.2 . . ?
C73 C83 H83A 110.2 . . ?
O23 C83 H83B 110.2 . . ?
C73 C83 H83B 110.1 . . ?
H83A C83 H83B 108.5 . . ?
O23 C93 C103 112.4(4) . . ?
O23 C93 H93A 109.1 . . ?
C103 C93 H93A 109.1 . . ?
O23 C93 H93B 109.1 . . ?
C103 C93 H93B 109.1 . . ?
H93A C93 H93B 107.8 . . ?
O33 C103 C93 107.9(4) . . ?
O33 C103 H10A 110.1 . . ?
C93 C103 H10A 110.1 . . ?
O33 C103 H10B 110.1 . . ?
C93 C103 H10B 110.1 . . ?
H10A C103 H10B 108.4 . . ?
O33 C113 C123 112.2(4) . . ?
O33 C113 H11A 109.2 . . ?
C123 C113 H11A 109.2 . . ?
O33 C113 H11B 109.2 . . ?
C123 C113 H11B 109.2 . . ?
H11A C113 H11B 107.9 . . ?
O43 C123 C113 107.7(3) . . ?
O43 C123 H12A 110.2 . . ?
C113 C123 H12A 110.2 . . ?
O43 C123 H12B 110.2 . . ?
C113 C123 H12B 110.2 . . ?
H12A C123 H12B 108.5 . . ?
O43 C133 C143 112.7(3) . . ?
O43 C133 H13A 109.0 . . ?
C143 C133 H13A 109.0 . . ?
O43 C133 H13B 109.0 . . ?
C143 C133 H13B 109.0 . . ?
H13A C133 H13B 107.8 . . ?
O53 C143 C133 107.5(3) . . ?
O53 C143 H14A 110.2 . . ?
C133 C143 H14A 110.2 . . ?
O53 C143 H14B 110.2 . . ?
C133 C143 H14B 110.2 . . ?
H14A C143 H14B 108.5 . . ?
C64 O14 C74 116.1(3) . . ?
C64 O14 K1 124.7(2) . . ?
C74 O14 K1 106.7(2) . . ?
C94 O24 C84 112.4(3) . . ?
C94 O24 K1 119.1(2) . . ?
C84 O24 K1 117.7(2) . . ?
C114 O34 C104 114.8(3) . . ?
C114 O34 K1 116.9(3) . . ?
C104 O34 K1 110.1(2) . . ?
C134 O44 C124 113.2(4) . . ?
C134 O44 K1 116.3(3) . . ?
C124 O44 K1 109.4(3) . . ?
C14 O54 C144 118.3(3) . . ?
C14 O54 K1 124.4(2) . . ?
C144 O54 K1 115.3(2) . . ?
O54 C14 C24 125.0(4) . . ?
O54 C14 C64 115.6(4) . . ?
C24 C14 C64 119.3(4) . . ?
C34 C24 C14 119.1(4) . . ?
C34 C24 H24 120.5 . . ?
C14 C24 H24 120.5 . . ?
C44 C34 C24 121.5(5) . . ?
C44 C34 H34 119.3 . . ?
C24 C34 H34 119.3 . . ?
C34 C44 C54 119.5(5) . . ?
C34 C44 H44 120.2 . . ?
C54 C44 H44 120.2 . . ?
C64 C54 C44 120.3(5) . . ?
C64 C54 H54 119.8 . . ?
C44 C54 H54 119.8 . . ?
C54 C64 O14 122.4(4) . . ?
C54 C64 C14 120.2(4) . . ?
O14 C64 C14 117.4(4) . . ?
O14 C74 C84 110.7(3) . . ?
O14 C74 H74A 109.5 . . ?
C84 C74 H74A 109.5 . . ?
O14 C74 H74B 109.5 . . ?
C84 C74 H74B 109.5 . . ?
H74A C74 H74B 108.1 . . ?
O24 C84 C74 107.9(4) . . ?
O24 C84 H84A 110.1 . . ?
C74 C84 H84A 110.1 . . ?
O24 C84 H84B 110.1 . . ?
C74 C84 H84B 110.1 . . ?
H84A C84 H84B 108.4 . . ?
O24 C94 C104 107.5(4) . . ?
O24 C94 H94A 110.2 . . ?
C104 C94 H94A 110.2 . . ?
O24 C94 H94B 110.2 . . ?
C104 C94 H94B 110.2 . . ?
H94A C94 H94B 108.5 . . ?
O34 C104 C94 112.5(4) . . ?
O34 C104 H10C 109.1 . . ?
C94 C104 H10C 109.1 . . ?
O34 C104 H10D 109.1 . . ?
C94 C104 H10D 109.1 . . ?
H10C C104 H10D 107.8 . . ?
O34 C114 C124 107.8(4) . . ?
O34 C114 H11C 110.2 . . ?
C124 C114 H11C 110.2 . . ?
O34 C114 H11D 110.2 . . ?
C124 C114 H11D 110.2 . . ?
H11C C114 H11D 108.5 . . ?
O44 C124 C114 114.3(4) . . ?
O44 C124 H12C 108.7 . . ?
C114 C124 H12C 108.7 . . ?
O44 C124 H12D 108.7 . . ?
C114 C124 H12D 108.7 . . ?
H12C C124 H12D 107.6 . . ?
O44 C134 C144 111.2(4) . . ?
O44 C134 H13C 109.4 . . ?
C144 C134 H13C 109.4 . . ?
O44 C134 H13D 109.4 . . ?
C144 C134 H13D 109.4 . . ?
H13C C134 H13D 108.0 . . ?
O54 C144 C134 108.0(4) . . ?
O54 C144 H14C 110.1 . . ?
C134 C144 H14C 110.1 . . ?
O54 C144 H14D 110.1 . . ?
C134 C144 H14D 110.1 . . ?
H14C C144 H14D 108.4 . . ?
O36 K2 O35 92.00(10) . . ?
O36 K2 O55 170.52(10) . . ?
O35 K2 O55 93.79(9) . . ?
O36 K2 O45 132.52(10) . . ?
O35 K2 O45 61.80(9) . . ?
O55 K2 O45 56.95(8) . . ?
O36 K2 O25 75.39(10) . . ?
O35 K2 O25 61.56(9) . . ?
O55 K2 O25 100.86(9) . . ?
O45 K2 O25 116.21(9) . . ?
O36 K2 O26 60.69(10) . . ?
O35 K2 O26 74.75(9) . . ?
O55 K2 O26 128.21(10) . . ?
O45 K2 O26 73.89(9) . . ?
O25 K2 O26 115.59(10) . . ?
O36 K2 O56 92.22(10) . . ?
O35 K2 O56 171.58(10) . . ?
O55 K2 O56 83.03(10) . . ?
O45 K2 O56 110.18(10) . . ?
O25 K2 O56 126.65(10) . . ?
O26 K2 O56 101.06(10) . . ?
O36 K2 O46 62.14(10) . . ?
O35 K2 O46 132.75(10) . . ?
O55 K2 O46 108.54(9) . . ?
O45 K2 O46 162.82(9) . . ?
O25 K2 O46 73.39(10) . . ?
O26 K2 O46 116.11(10) . . ?
O56 K2 O46 55.61(9) . . ?
O36 K2 O15 121.07(10) . . ?
O35 K2 O15 91.85(9) . . ?
O55 K2 O15 51.28(8) . . ?
O45 K2 O15 99.99(8) . . ?
O25 K2 O15 55.86(9) . . ?
O26 K2 O15 166.61(10) . . ?
O56 K2 O15 92.21(9) . . ?
O46 K2 O15 73.00(9) . . ?
O36 K2 O16 90.36(11) . . ?
O35 K2 O16 121.81(10) . . ?
O55 K2 O16 92.95(9) . . ?
O45 K2 O16 74.73(9) . . ?
O25 K2 O16 165.65(10) . . ?
O26 K2 O16 56.60(10) . . ?
O56 K2 O16 50.87(9) . . ?
O46 K2 O16 98.62(9) . . ?
O15 K2 O16 134.14(10) . . ?
O36 K2 C15 149.31(10) . . ?
O35 K2 C15 110.21(9) . . ?
O55 K2 C15 21.41(9) . . ?
O45 K2 C15 77.84(9) . . ?
O25 K2 C15 96.31(10) . . ?
O26 K2 C15 144.24(11) . . ?
O56 K2 C15 68.79(10) . . ?
O46 K2 C15 87.17(10) . . ?
O15 K2 C15 40.70(9) . . ?
O16 K2 C15 95.15(10) . . ?
C65 O15 C75 119.7(3) . . ?
C65 O15 K2 106.1(2) . . ?
C75 O15 K2 114.5(2) . . ?
C95 O25 C85 113.7(4) . . ?
C95 O25 K2 106.8(3) . . ?
C85 O25 K2 121.8(3) . . ?
C105 O35 C115 111.7(4) . . ?
C105 O35 K2 118.1(3) . . ?
C115 O35 K2 117.0(3) . . ?
C125 O45 C135 112.7(3) . . ?
C125 O45 K2 108.2(2) . . ?
C135 O45 K2 120.1(2) . . ?
C15 O55 C145 119.1(3) . . ?
C15 O55 K2 109.2(2) . . ?
C145 O55 K2 117.3(2) . . ?
O55 C15 C25 126.0(4) . . ?
O55 C15 C65 114.0(4) . . ?
C25 C15 C65 120.0(4) . . ?
O55 C15 K2 49.44(18) . . ?
C25 C15 K2 139.1(3) . . ?
C65 C15 K2 80.7(2) . . ?
C15 C25 C35 120.0(5) . . ?
C15 C25 H25 120.0 . . ?
C35 C25 H25 120.0 . . ?
C45 C35 C25 119.7(5) . . ?
C45 C35 H35 120.2 . . ?
C25 C35 H35 120.2 . . ?
C35 C45 C55 121.7(5) . . ?
C35 C45 H45 119.2 . . ?
C55 C45 H45 119.2 . . ?
C45 C55 C65 118.7(5) . . ?
C45 C55 H55 120.7 . . ?
C65 C55 H55 120.7 . . ?
O15 C65 C55 126.2(4) . . ?
O15 C65 C15 113.8(4) . . ?
C55 C65 C15 120.0(4) . . ?
O15 C75 C85 105.7(4) . . ?
O15 C75 H75A 110.6 . . ?
C85 C75 H75A 110.6 . . ?
O15 C75 H75B 110.6 . . ?
C85 C75 H75B 110.6 . . ?
H75A C75 H75B 108.7 . . ?
O25 C85 C75 107.7(4) . . ?
O25 C85 H85A 110.2 . . ?
C75 C85 H85A 110.2 . . ?
O25 C85 H85B 110.2 . . ?
C75 C85 H85B 110.2 . . ?
H85A C85 H85B 108.5 . . ?
O25 C95 C105 113.9(4) . . ?
O25 C95 H95A 108.8 . . ?
C105 C95 H95A 108.8 . . ?
O25 C95 H95B 108.8 . . ?
C105 C95 H95B 108.8 . . ?
H95A C95 H95B 107.7 . . ?
O35 C105 C95 109.1(4) . . ?
O35 C105 H10E 109.9 . . ?
C95 C105 H10E 109.9 . . ?
O35 C105 H10F 109.9 . . ?
C95 C105 H10F 109.9 . . ?
H10E C105 H10F 108.3 . . ?
O35 C115 C125 108.9(4) . . ?
O35 C115 H11E 109.9 . . ?
C125 C115 H11E 109.9 . . ?
O35 C115 H11F 109.9 . . ?
C125 C115 H11F 109.9 . . ?
H11E C115 H11F 108.3 . . ?
O45 C125 C115 113.5(4) . . ?
O45 C125 H12E 108.9 . . ?
C115 C125 H12E 108.9 . . ?
O45 C125 H12F 108.9 . . ?
C115 C125 H12F 108.9 . . ?
H12E C125 H12F 107.7 . . ?
O45 C135 C145 108.4(3) . . ?
O45 C135 H13E 110.0 . . ?
C145 C135 H13E 110.0 . . ?
O45 C135 H13F 110.0 . . ?
C145 C135 H13F 110.0 . . ?
H13E C135 H13F 108.4 . . ?
O55 C145 C135 105.6(3) . . ?
O55 C145 H14E 110.6 . . ?
C135 C145 H14E 110.6 . . ?
O55 C145 H14F 110.6 . . ?
C135 C145 H14F 110.6 . . ?
H14E C145 H14F 108.8 . . ?
C66 O16 C76 119.8(4) . . ?
C66 O16 K2 108.5(3) . . ?
C76 O16 K2 114.0(3) . . ?
C96 O26 C86 114.3(4) . . ?
C96 O26 K2 106.5(3) . . ?
C86 O26 K2 119.2(3) . . ?
C116 O36 C106 109.9(4) . . ?
C116 O36 K2 115.8(3) . . ?
C106 O36 K2 119.4(3) . . ?
C136 O46 C126 111.8(4) . . ?
C136 O46 K2 119.7(3) . . ?
C126 O46 K2 104.8(3) . . ?
C16 O56 C146 119.4(4) . . ?
C16 O56 K2 110.6(3) . . ?
C146 O56 K2 117.2(3) . . ?
O56 C16 C26 125.9(5) . . ?
O56 C16 C66 114.7(4) . . ?
C26 C16 C66 119.5(5) . . ?
C16 C26 C36 120.2(6) . . ?
C16 C26 H26 119.9 . . ?
C36 C26 H26 119.9 . . ?
C46 C36 C26 119.1(6) . . ?
C46 C36 H36 120.4 . . ?
C26 C36 H36 120.4 . . ?
C36 C46 C56 121.7(6) . . ?
C36 C46 H46 119.2 . . ?
C56 C46 H46 119.2 . . ?
C66 C56 C46 118.4(6) . . ?
C66 C56 H56 120.8 . . ?
C46 C56 H56 120.8 . . ?
C56 C66 C16 121.1(5) . . ?
C56 C66 O16 125.1(5) . . ?
C16 C66 O16 113.7(4) . . ?
O16 C76 C86 106.5(4) . . ?
O16 C76 H76A 110.4 . . ?
C86 C76 H76A 110.4 . . ?
O16 C76 H76B 110.4 . . ?
C86 C76 H76B 110.4 . . ?
H76A C76 H76B 108.6 . . ?
O26 C86 C76 108.6(4) . . ?
O26 C86 H86A 110.0 . . ?
C76 C86 H86A 110.0 . . ?
O26 C86 H86B 110.0 . . ?
C76 C86 H86B 110.0 . . ?
H86A C86 H86B 108.4 . . ?
O26 C96 C106 113.0(5) . . ?
O26 C96 H96A 109.0 . . ?
C106 C96 H96A 109.0 . . ?
O26 C96 H96B 109.0 . . ?
C106 C96 H96B 109.0 . . ?
H96A C96 H96B 107.8 . . ?
O36 C106 C96 108.8(4) . . ?
O36 C106 H10G 109.9 . . ?
C96 C106 H10G 109.9 . . ?
O36 C106 H10H 109.9 . . ?
C96 C106 H10H 109.9 . . ?
H10G C106 H10H 108.3 . . ?
O36 C116 C126 109.5(4) . . ?
O36 C116 H11G 109.8 . . ?
C126 C116 H11G 109.8 . . ?
O36 C116 H11H 109.8 . . ?
C126 C116 H11H 109.8 . . ?
H11G C116 H11H 108.2 . . ?
O46 C126 C116 113.1(5) . . ?
O46 C126 H12G 109.0 . . ?
C116 C126 H12G 109.0 . . ?
O46 C126 H12H 109.0 . . ?
C116 C126 H12H 109.0 . . ?
H12G C126 H12H 107.8 . . ?
O46 C136 C146 108.9(4) . . ?
O46 C136 H13G 109.9 . . ?
C146 C136 H13G 109.9 . . ?
O46 C136 H13H 109.9 . . ?
C146 C136 H13H 109.9 . . ?
H13G C136 H13H 108.3 . . ?
O56 C146 C136 105.5(4) . . ?
O56 C146 H14G 110.6 . . ?
C136 C146 H14G 110.6 . . ?
O56 C146 H14H 110.6 . . ?
C136 C146 H14H 110.6 . . ?
H14G C146 H14H 108.8 . . ?
N17 C17 C27 179.2(7) . . ?
C17 C27 H27G 109.5 . . ?
C17 C27 H27H 109.5 . . ?
H27G C27 H27H 109.5 . . ?
C17 C27 H27I 109.5 . . ?
H27G C27 H27I 109.5 . . ?
H27H C27 H27I 109.5 . . ?
C68 C18 C28 120.1(7) . . ?
C68 C18 C78 118.7(9) . . ?
C28 C18 C78 121.2(8) . . ?
C18 C28 C38 120.4(8) . . ?
C18 C28 H28 119.8 . . ?
C38 C28 H28 119.8 . . ?
C48 C38 C28 119.1(8) . . ?
C48 C38 H38 120.4 . . ?
C28 C38 H38 120.4 . . ?
C38 C48 C58 119.9(8) . . ?
C38 C48 H48 120.1 . . ?
C58 C48 H48 120.1 . . ?
C48 C58 C68 120.8(9) . . ?
C48 C58 H58 119.6 . . ?
C68 C58 H58 119.6 . . ?
C18 C68 C58 119.7(8) . . ?
C18 C68 H68 120.2 . . ?
C58 C68 H68 120.2 . . ?
C18 C78 H78A 109.5 . . ?
C18 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C18 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C19 O19 C39 110(2) . . ?
O19 C19 C29 107.7(18) . . ?
O19 C19 H19A 110.2 . . ?
C29 C19 H19A 110.2 . . ?
O19 C19 H19B 110.2 . . ?
C29 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
C19 C29 H29A 109.5 . . ?
C19 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C19 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O19 C39 C49 105.1(17) . . ?
O19 C39 H39A 110.7 . . ?
C49 C39 H39A 110.7 . . ?
O19 C39 H39B 110.7 . . ?
C49 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
C39 C49 H49A 109.5 . . ?
C39 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C39 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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
C81 N11 C11 C21 -0.6(4) . . . . ?
Fe1 N11 C11 C21 173.1(3) . . . . ?
C81 N11 C11 P1 176.6(3) . . . . ?
Fe1 N11 C11 P1 -9.6(5) . . . . ?
C191 P1 C11 C21 49.2(4) . . . . ?
C101 P1 C11 C21 171.8(3) . . . . ?
C1 P1 C11 C21 -66.7(4) . . . . ?
C191 P1 C11 N11 -127.8(3) . . . . ?
C101 P1 C11 N11 -5.2(4) . . . . ?
C1 P1 C11 N11 116.4(4) . . . . ?
N11 C11 C21 C31 -0.7(5) . . . . ?
P1 C11 C21 C31 -178.0(3) . . . . ?
N11 C11 C21 C91 176.5(4) . . . . ?
P1 C11 C21 C91 -0.8(6) . . . . ?
C11 C21 C31 C41 -179.3(4) . . . . ?
C91 C21 C31 C41 3.3(7) . . . . ?
C11 C21 C31 C81 1.8(4) . . . . ?
C91 C21 C31 C81 -175.6(4) . . . . ?
C81 C31 C41 C51 2.7(6) . . . . ?
C21 C31 C41 C51 -176.1(4) . . . . ?
C31 C41 C51 C61 -0.3(6) . . . . ?
C41 C51 C61 C71 -1.7(7) . . . . ?
C51 C61 C71 C81 1.1(6) . . . . ?
C11 N11 C81 C71 -176.2(4) . . . . ?
Fe1 N11 C81 C71 9.7(6) . . . . ?
C11 N11 C81 C31 1.8(4) . . . . ?
Fe1 N11 C81 C31 -172.3(3) . . . . ?
C61 C71 C81 N11 179.2(4) . . . . ?
C61 C71 C81 C31 1.3(6) . . . . ?
C41 C31 C81 N11 178.6(4) . . . . ?
C21 C31 C81 N11 -2.3(4) . . . . ?
C41 C31 C81 C71 -3.3(6) . . . . ?
C21 C31 C81 C71 175.8(4) . . . . ?
C171 N21 C101 C111 0.6(5) . . . . ?
Fe1 N21 C101 C111 175.1(3) . . . . ?
C171 N21 C101 P1 177.8(3) . . . . ?
Fe1 N21 C101 P1 -7.8(5) . . . . ?
C191 P1 C101 N21 136.2(3) . . . . ?
C11 P1 C101 N21 13.9(4) . . . . ?
C1 P1 C101 N21 -107.2(4) . . . . ?
C191 P1 C101 C111 -46.9(4) . . . . ?
C11 P1 C101 C111 -169.2(3) . . . . ?
C1 P1 C101 C111 69.6(4) . . . . ?
N21 C101 C111 C121 -0.5(5) . . . . ?
P1 C101 C111 C121 -177.7(3) . . . . ?
N21 C101 C111 C181 179.3(4) . . . . ?
P1 C101 C111 C181 2.0(6) . . . . ?
C101 C111 C121 C131 -179.3(4) . . . . ?
C181 C111 C121 C131 0.9(8) . . . . ?
C101 C111 C121 C171 0.2(4) . . . . ?
C181 C111 C121 C171 -179.6(4) . . . . ?
C171 C121 C131 C141 -0.9(6) . . . . ?
C111 C121 C131 C141 178.6(4) . . . . ?
C121 C131 C141 C151 0.7(7) . . . . ?
C131 C141 C151 C161 0.3(7) . . . . ?
C141 C151 C161 C171 -1.1(7) . . . . ?
C101 N21 C171 C161 179.3(4) . . . . ?
Fe1 N21 C171 C161 4.5(6) . . . . ?
C101 N21 C171 C121 -0.5(4) . . . . ?
Fe1 N21 C171 C121 -175.3(3) . . . . ?
C151 C161 C171 N21 -178.8(4) . . . . ?
C151 C161 C171 C121 1.0(6) . . . . ?
C131 C121 C171 N21 179.8(4) . . . . ?
C111 C121 C171 N21 0.2(5) . . . . ?
C131 C121 C171 C161 0.0(6) . . . . ?
C111 C121 C171 C161 -179.6(4) . . . . ?
C261 N31 C191 C201 0.9(5) . . . . ?
C261 N31 C191 P1 177.9(3) . . . . ?
C101 P1 C191 N31 119.0(3) . . . . ?
C11 P1 C191 N31 -117.3(3) . . . . ?
C1 P1 C191 N31 0.3(4) . . . . ?
C101 P1 C191 C201 -64.4(4) . . . . ?
C11 P1 C191 C201 59.3(4) . . . . ?
C1 P1 C191 C201 176.9(4) . . . . ?
N31 C191 C201 C211 -0.1(5) . . . . ?
P1 C191 C201 C211 -176.9(3) . . . . ?
N31 C191 C201 C271 -179.9(4) . . . . ?
P1 C191 C201 C271 3.3(7) . . . . ?
C191 C201 C211 C221 -179.7(5) . . . . ?
C271 C201 C211 C221 0.1(8) . . . . ?
C191 C201 C211 C261 -0.7(4) . . . . ?
C271 C201 C211 C261 179.1(4) . . . . ?
C201 C211 C221 C231 179.0(5) . . . . ?
C261 C211 C221 C231 0.2(7) . . . . ?
C211 C221 C231 C241 -0.7(7) . . . . ?
C221 C231 C241 C251 1.2(8) . . . . ?
C231 C241 C251 C261 -1.1(7) . . . . ?
C191 N31 C261 C251 179.3(4) . . . . ?
C191 N31 C261 C211 -1.3(5) . . . . ?
C241 C251 C261 N31 179.9(4) . . . . ?
C241 C251 C261 C211 0.5(6) . . . . ?
C201 C211 C261 N31 1.3(5) . . . . ?
C221 C211 C261 N31 -179.5(4) . . . . ?
C201 C211 C261 C251 -179.2(4) . . . . ?
C221 C211 C261 C251 -0.1(6) . . . . ?
C82 N12 C12 C22 0.6(5) . . . . ?
Fe1 N12 C12 C22 166.1(3) . . . . ?
C82 N12 C12 P2 173.8(3) . . . . ?
Fe1 N12 C12 P2 -20.6(5) . . . . ?
C192 P2 C12 N12 143.5(4) . . . . ?
C102 P2 C12 N12 20.3(4) . . . . ?
C2 P2 C12 N12 -100.4(4) . . . . ?
C192 P2 C12 C22 -43.9(4) . . . . ?
C102 P2 C12 C22 -167.2(3) . . . . ?
C2 P2 C12 C22 72.2(4) . . . . ?
N12 C12 C22 C32 -1.6(5) . . . . ?
P2 C12 C22 C32 -174.9(3) . . . . ?
N12 C12 C22 C92 174.9(4) . . . . ?
P2 C12 C22 C92 1.6(7) . . . . ?
C12 C22 C32 C42 179.3(5) . . . . ?
C92 C22 C32 C42 2.5(8) . . . . ?
C12 C22 C32 C82 2.0(5) . . . . ?
C92 C22 C32 C82 -174.8(4) . . . . ?
C22 C32 C42 C52 -175.7(5) . . . . ?
C82 C32 C42 C52 1.5(7) . . . . ?
C32 C42 C52 C62 0.5(7) . . . . ?
C42 C52 C62 C72 -2.0(7) . . . . ?
C52 C62 C72 C82 1.6(7) . . . . ?
C12 N12 C82 C72 -176.7(4) . . . . ?
Fe1 N12 C82 C72 16.6(6) . . . . ?
C12 N12 C82 C32 0.7(4) . . . . ?
Fe1 N12 C82 C32 -165.9(3) . . . . ?
C62 C72 C82 N12 177.6(4) . . . . ?
C62 C72 C82 C32 0.4(6) . . . . ?
C22 C32 C82 N12 -1.7(5) . . . . ?
C42 C32 C82 N12 -179.6(4) . . . . ?
C22 C32 C82 C72 176.0(4) . . . . ?
C42 C32 C82 C72 -1.9(6) . . . . ?
C172 N22 C102 C112 -1.0(4) . . . . ?
Fe1 N22 C102 C112 169.8(3) . . . . ?
C172 N22 C102 P2 177.8(3) . . . . ?
Fe1 N22 C102 P2 -11.5(5) . . . . ?
C192 P2 C102 N22 -126.7(3) . . . . ?
C12 P2 C102 N22 -4.2(4) . . . . ?
C2 P2 C102 N22 115.9(4) . . . . ?
C192 P2 C102 C112 51.9(4) . . . . ?
C12 P2 C102 C112 174.4(3) . . . . ?
C2 P2 C102 C112 -65.5(4) . . . . ?
N22 C102 C112 C122 0.8(5) . . . . ?
P2 C102 C112 C122 -177.9(3) . . . . ?
N22 C102 C112 C182 -177.6(4) . . . . ?
P2 C102 C112 C182 3.6(6) . . . . ?
C102 C112 C122 C172 -0.3(4) . . . . ?
C182 C112 C122 C172 178.2(4) . . . . ?
C102 C112 C122 C132 -179.8(4) . . . . ?
C182 C112 C122 C132 -1.3(7) . . . . ?
C172 C122 C132 C142 0.2(6) . . . . ?
C112 C122 C132 C142 179.7(4) . . . . ?
C122 C132 C142 C152 -0.6(7) . . . . ?
C132 C142 C152 C162 0.7(7) . . . . ?
C142 C152 C162 C172 -0.4(7) . . . . ?
C102 N22 C172 C162 180.0(4) . . . . ?
Fe1 N22 C172 C162 8.6(6) . . . . ?
C102 N22 C172 C122 0.7(4) . . . . ?
Fe1 N22 C172 C122 -170.7(3) . . . . ?
C152 C162 C172 N22 -179.1(4) . . . . ?
C152 C162 C172 C122 0.1(6) . . . . ?
C132 C122 C172 N22 179.3(4) . . . . ?
C112 C122 C172 N22 -0.3(5) . . . . ?
C132 C122 C172 C162 0.0(6) . . . . ?
C112 C122 C172 C162 -179.6(4) . . . . ?
C262 N32 C192 C202 -0.6(6) . . . . ?
C262 N32 C192 P2 178.5(4) . . . . ?
C102 P2 C192 N32 -114.0(4) . . . . ?
C12 P2 C192 N32 122.2(4) . . . . ?
C2 P2 C192 N32 5.0(4) . . . . ?
C102 P2 C192 C202 65.0(5) . . . . ?
C12 P2 C192 C202 -58.8(5) . . . . ?
C2 P2 C192 C202 -176.0(4) . . . . ?
N32 C192 C202 C212 0.8(5) . . . . ?
P2 C192 C202 C212 -178.2(3) . . . . ?
N32 C192 C202 C272 -178.6(4) . . . . ?
P2 C192 C202 C272 2.3(7) . . . . ?
C192 C202 C212 C262 -0.7(5) . . . . ?
C272 C202 C212 C262 178.7(5) . . . . ?
C192 C202 C212 C222 -179.0(5) . . . . ?
C272 C202 C212 C222 0.5(9) . . . . ?
C262 C212 C222 C232 1.9(8) . . . . ?
C202 C212 C222 C232 180.0(5) . . . . ?
C212 C222 C232 C242 -0.5(9) . . . . ?
C222 C232 C242 C252 -2.0(10) . . . . ?
C232 C242 C252 C262 2.9(10) . . . . ?
C192 N32 C262 C252 179.9(6) . . . . ?
C192 N32 C262 C212 0.1(6) . . . . ?
C242 C252 C262 N32 178.8(6) . . . . ?
C242 C252 C262 C212 -1.5(9) . . . . ?
C222 C212 C262 N32 178.9(5) . . . . ?
C202 C212 C262 N32 0.4(6) . . . . ?
C222 C212 C262 C252 -0.9(8) . . . . ?
C202 C212 C262 C252 -179.4(5) . . . . ?
C143 O53 C13 C23 106.4(4) . . . . ?
K1 O53 C13 C23 -130.1(3) . . . . ?
C143 O53 C13 C63 -79.0(5) . . . . ?
K1 O53 C13 C63 44.4(4) . . . . ?
C143 O53 C13 K1 -123.5(3) . . . . ?
O53 C13 C23 C33 174.3(4) . . . . ?
C63 C13 C23 C33 -0.2(7) . . . . ?
K1 C13 C23 C33 111.2(5) . . . . ?
C13 C23 C33 C43 0.0(7) . . . . ?
C23 C33 C43 C53 0.1(7) . . . . ?
C33 C43 C53 C63 -0.1(7) . . . . ?
C73 O13 C63 C53 5.9(6) . . . . ?
K1 O13 C63 C53 130.9(4) . . . . ?
C73 O13 C63 C13 -172.1(4) . . . . ?
K1 O13 C63 C13 -47.0(4) . . . . ?
C43 C53 C63 O13 -178.0(4) . . . . ?
C43 C53 C63 C13 -0.1(7) . . . . ?
C23 C13 C63 O13 178.3(4) . . . . ?
O53 C13 C63 O13 3.8(6) . . . . ?
K1 C13 C63 O13 37.0(3) . . . . ?
C23 C13 C63 C53 0.2(6) . . . . ?
O53 C13 C63 C53 -174.3(4) . . . . ?
K1 C13 C63 C53 -141.1(4) . . . . ?
C63 O13 C73 C83 176.7(4) . . . . ?
K1 O13 C73 C83 55.5(4) . . . . ?
C93 O23 C83 C73 -178.5(4) . . . . ?
K1 O23 C83 C73 48.9(4) . . . . ?
O13 C73 C83 O23 -69.4(5) . . . . ?
C83 O23 C93 C103 -77.2(5) . . . . ?
K1 O23 C93 C103 58.1(4) . . . . ?
C113 O33 C103 C93 167.1(3) . . . . ?
K1 O33 C103 C93 34.9(4) . . . . ?
O23 C93 C103 O33 -62.7(5) . . . . ?
C103 O33 C113 C123 -93.4(4) . . . . ?
K1 O33 C113 C123 41.9(4) . . . . ?
C133 O43 C123 C113 -173.1(3) . . . . ?
K1 O43 C123 C113 58.6(4) . . . . ?
O33 C113 C123 O43 -70.1(5) . . . . ?
C123 O43 C133 C143 -88.9(4) . . . . ?
K1 O43 C133 C143 38.7(4) . . . . ?
C13 O53 C143 C133 -179.6(3) . . . . ?
K1 O53 C143 C133 58.8(3) . . . . ?
O43 C133 C143 O53 -67.4(4) . . . . ?
C144 O54 C14 C24 -3.8(6) . . . . ?
K1 O54 C14 C24 159.7(3) . . . . ?
C144 O54 C14 C64 176.6(4) . . . . ?
K1 O54 C14 C64 -19.8(5) . . . . ?
O54 C14 C24 C34 176.7(4) . . . . ?
C64 C14 C24 C34 -3.8(6) . . . . ?
C14 C24 C34 C44 1.2(7) . . . . ?
C24 C34 C44 C54 0.9(8) . . . . ?
C34 C44 C54 C64 -0.5(8) . . . . ?
C44 C54 C64 O14 175.6(4) . . . . ?
C44 C54 C64 C14 -2.1(7) . . . . ?
C74 O14 C64 C54 55.6(5) . . . . ?
K1 O14 C64 C54 -167.5(3) . . . . ?
C74 O14 C64 C14 -126.6(4) . . . . ?
K1 O14 C64 C14 10.2(5) . . . . ?
O54 C14 C64 C54 -176.2(4) . . . . ?
C24 C14 C64 C54 4.2(6) . . . . ?
O54 C14 C64 O14 6.0(5) . . . . ?
C24 C14 C64 O14 -173.6(4) . . . . ?
C64 O14 C74 C84 85.8(4) . . . . ?
K1 O14 C74 C84 -58.2(4) . . . . ?
C94 O24 C84 C74 175.7(3) . . . . ?
K1 O24 C84 C74 -40.2(4) . . . . ?
O14 C74 C84 O24 68.1(5) . . . . ?
C84 O24 C94 C104 -176.9(4) . . . . ?
K1 O24 C94 C104 39.6(4) . . . . ?
C114 O34 C104 C94 -81.1(5) . . . . ?
K1 O34 C104 C94 53.3(4) . . . . ?
O24 C94 C104 O34 -62.8(5) . . . . ?
C104 O34 C114 C124 167.8(4) . . . . ?
K1 O34 C114 C124 36.6(4) . . . . ?
C134 O44 C124 C114 -75.5(5) . . . . ?
K1 O44 C124 C114 55.9(5) . . . . ?
O34 C114 C124 O44 -63.9(5) . . . . ?
C124 O44 C134 C144 179.0(4) . . . . ?
K1 O44 C134 C144 51.1(5) . . . . ?
C14 O54 C144 C134 -151.6(4) . . . . ?
K1 O54 C144 C134 43.4(4) . . . . ?
O44 C134 C144 O54 -62.8(5) . . . . ?
C145 O55 C15 C25 -11.1(6) . . . . ?
K2 O55 C15 C25 127.4(4) . . . . ?
C145 O55 C15 C65 169.5(4) . . . . ?
K2 O55 C15 C65 -52.1(4) . . . . ?
C145 O55 C15 K2 -138.5(4) . . . . ?
O55 C15 C25 C35 -179.0(4) . . . . ?
C65 C15 C25 C35 0.4(7) . . . . ?
K2 C15 C25 C35 -111.9(5) . . . . ?
C15 C25 C35 C45 0.0(7) . . . . ?
C25 C35 C45 C55 -0.4(8) . . . . ?
C35 C45 C55 C65 0.3(8) . . . . ?
C75 O15 C65 C55 0.9(7) . . . . ?
K2 O15 C65 C55 -130.5(4) . . . . ?
C75 O15 C65 C15 -179.8(4) . . . . ?
K2 O15 C65 C15 48.7(4) . . . . ?
C45 C55 C65 O15 179.4(4) . . . . ?
C45 C55 C65 C15 0.2(7) . . . . ?
O55 C15 C65 O15 -0.3(5) . . . . ?
C25 C15 C65 O15 -179.9(4) . . . . ?
K2 C15 C65 O15 -37.7(3) . . . . ?
O55 C15 C65 C55 179.0(4) . . . . ?
C25 C15 C65 C55 -0.6(6) . . . . ?
K2 C15 C65 C55 141.6(4) . . . . ?
C65 O15 C75 C85 173.1(4) . . . . ?
K2 O15 C75 C85 -59.2(4) . . . . ?
C95 O25 C85 C75 -169.8(4) . . . . ?
K2 O25 C85 C75 -39.8(5) . . . . ?
O15 C75 C85 O25 63.1(5) . . . . ?
C85 O25 C95 C105 79.4(5) . . . . ?
K2 O25 C95 C105 -57.8(5) . . . . ?
C115 O35 C105 C95 -172.0(4) . . . . ?
K2 O35 C105 C95 -32.0(5) . . . . ?
O25 C95 C105 O35 63.0(5) . . . . ?
C105 O35 C115 C125 177.2(3) . . . . ?
K2 O35 C115 C125 36.7(4) . . . . ?
C135 O45 C125 C115 -79.9(5) . . . . ?
K2 O45 C125 C115 55.4(4) . . . . ?
O35 C115 C125 O45 -64.1(5) . . . . ?
C125 O45 C135 C145 168.6(4) . . . . ?
K2 O45 C135 C145 39.1(4) . . . . ?
C15 O55 C145 C135 -167.9(3) . . . . ?
K2 O55 C145 C135 56.9(4) . . . . ?
O45 C135 C145 O55 -60.2(4) . . . . ?
C146 O56 C16 C26 -9.2(7) . . . . ?
K2 O56 C16 C26 131.4(5) . . . . ?
C146 O56 C16 C66 170.9(4) . . . . ?
K2 O56 C16 C66 -48.4(5) . . . . ?
O56 C16 C26 C36 179.3(5) . . . . ?
C66 C16 C26 C36 -0.8(8) . . . . ?
C16 C26 C36 C46 -0.3(8) . . . . ?
C26 C36 C46 C56 0.6(9) . . . . ?
C36 C46 C56 C66 0.2(8) . . . . ?
C46 C56 C66 C16 -1.3(8) . . . . ?
C46 C56 C66 O16 -178.1(5) . . . . ?
O56 C16 C66 C56 -178.5(5) . . . . ?
C26 C16 C66 C56 1.6(8) . . . . ?
O56 C16 C66 O16 -1.4(6) . . . . ?
C26 C16 C66 O16 178.7(4) . . . . ?
C76 O16 C66 C56 -0.7(7) . . . . ?
K2 O16 C66 C56 -134.0(4) . . . . ?
C76 O16 C66 C16 -177.6(4) . . . . ?
K2 O16 C66 C16 49.1(4) . . . . ?
C66 O16 C76 C86 169.3(4) . . . . ?
K2 O16 C76 C86 -59.8(4) . . . . ?
C96 O26 C86 C76 -167.1(4) . . . . ?
K2 O26 C86 C76 -39.5(5) . . . . ?
O16 C76 C86 O26 64.7(5) . . . . ?
C86 O26 C96 C106 75.5(6) . . . . ?
K2 O26 C96 C106 -58.3(5) . . . . ?
C116 O36 C106 C96 -170.6(5) . . . . ?
K2 O36 C106 C96 -33.2(6) . . . . ?
O26 C96 C106 O36 63.6(7) . . . . ?
C106 O36 C116 C126 -177.8(5) . . . . ?
K2 O36 C116 C126 43.1(5) . . . . ?
C136 O46 C126 C116 -76.2(6) . . . . ?
K2 O46 C126 C116 54.9(5) . . . . ?
O36 C116 C126 O46 -70.1(6) . . . . ?
C126 O46 C136 C146 164.5(4) . . . . ?
K2 O46 C136 C146 41.5(5) . . . . ?
C16 O56 C146 C136 -164.8(4) . . . . ?
K2 O56 C146 C136 57.0(4) . . . . ?
O46 C136 C146 O56 -62.4(5) . . . . ?
C68 C18 C28 C38 -0.1(3) . . . . ?
C78 C18 C28 C38 -179.9(3) . . . . ?
C18 C28 C38 C48 0.0(3) . . . . ?
C28 C38 C48 C58 0.0(6) . . . . ?
C38 C48 C58 C68 0.0(8) . . . . ?
C28 C18 C68 C58 0.1(6) . . . . ?
C78 C18 C68 C58 180.0(5) . . . . ?
C48 C58 C68 C18 -0.1(8) . . . . ?
C39 O19 C19 C29 156.9(17) . . . . ?
C19 O19 C39 C49 158(3) . . . . ?

_refine_diff_density_max         1.256
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_l0981a
_database_code_depnum_ccdc_archive 'CCDC 2010904'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C14 H27 K N O6, C34 H39 Cu N3 O3 P2, 0.5(C6 H6), C2 H3 N'
_chemical_formula_sum            'C53 H72 Cu K N5 O9 P2'
_chemical_formula_weight         1087.73

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'
Cu Cu 0.3201 1.2651 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   24.8978(5)
_cell_length_b                   13.9828(3)
_cell_length_c                   33.8978(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.867(1)
_cell_angle_gamma                90
_cell_volume                     11027.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    51999
_cell_measurement_theta_min      1.56
_cell_measurement_theta_max      27.55

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             4600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.587
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6294
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108621
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.592
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12649
_reflns_number_gt                9315
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, SADABS-2016/2'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0669P)²+18.0984P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         12649
_refine_ls_number_parameters     679
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1222
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.52866(2) 0.24201(2) 0.40042(2) 0.02298(9) Uani 1 1 d . . . . .
P11 P 0.50384(3) 0.24801(4) 0.30387(2) 0.02623(14) Uani 1 1 d . . . . .
P21 P 0.54426(3) 0.23794(4) 0.46610(2) 0.02339(13) Uani 1 1 d . . . . .
O11 O 0.59568(8) 0.30299(12) 0.49730(5) 0.0324(4) Uani 1 1 d . . . . .
O21 O 0.48954(8) 0.26595(12) 0.47796(5) 0.0308(4) Uani 1 1 d . . . . .
O31 O 0.56127(8) 0.13955(12) 0.49214(5) 0.0332(4) Uani 1 1 d . . . . .
N11 N 0.59376(8) 0.24221(13) 0.37557(6) 0.0242(4) Uani 1 1 d . . . . .
N21 N 0.48243(8) 0.35137(14) 0.36242(6) 0.0254(4) Uani 1 1 d . . . . .
N31 N 0.48071(8) 0.13844(13) 0.35972(6) 0.0247(4) Uani 1 1 d . . . . .
C11 C 0.57917(10) 0.24607(15) 0.33237(7) 0.0254(5) Uani 1 1 d . . . . .
C21 C 0.62643(11) 0.24519(15) 0.31953(8) 0.0271(5) Uani 1 1 d . . . . .
C31 C 0.67458(10) 0.24066(14) 0.35770(8) 0.0252(5) Uani 1 1 d . . . . .
C41 C 0.73465(11) 0.23828(16) 0.36729(9) 0.0324(5) Uani 1 1 d . . . . .
H41 H 0.750014 0.240413 0.345358 0.039 Uiso 1 1 calc R U . . .
C51 C 0.77041(11) 0.23285(18) 0.40868(9) 0.0370(6) Uani 1 1 d . . . . .
H51 H 0.810845 0.230942 0.415416 0.044 Uiso 1 1 calc R U . . .
C61 C 0.74795(11) 0.23006(19) 0.44136(9) 0.0380(6) Uani 1 1 d . . . . .
H61 H 0.773631 0.225875 0.469796 0.046 Uiso 1 1 calc R U . . .
C71 C 0.68987(11) 0.23323(17) 0.43313(8) 0.0312(5) Uani 1 1 d . . . . .
H71 H 0.675315 0.231794 0.455503 0.037 Uiso 1 1 calc R U . . .
C81 C 0.65239(10) 0.23864(15) 0.39089(7) 0.0241(4) Uani 1 1 d . . . . .
C91 C 0.62972(14) 0.2486(2) 0.27608(9) 0.0449(7) Uani 1 1 d . . . . .
H91A H 0.611039 0.191800 0.260139 0.067 Uiso 1 1 calc R U . . .
H91B H 0.670089 0.250101 0.278418 0.067 Uiso 1 1 calc R U . . .
H91C H 0.610159 0.306185 0.261384 0.067 Uiso 1 1 calc R U . . .
C101 C 0.47380(10) 0.34995(17) 0.31982(7) 0.0281(5) Uani 1 1 d . . . . .
C111 C 0.44161(10) 0.42773(18) 0.29777(8) 0.0314(5) Uani 1 1 d . . . . .
C121 C 0.42876(10) 0.48094(17) 0.32899(8) 0.0308(5) Uani 1 1 d . . . . .
C131 C 0.39813(11) 0.56631(18) 0.32832(10) 0.0386(6) Uani 1 1 d . . . . .
H131 H 0.380085 0.599757 0.302584 0.046 Uiso 1 1 calc R U . . .
C141 C 0.39482(11) 0.60024(18) 0.36534(10) 0.0414(7) Uani 1 1 d . . . . .
H141 H 0.374305 0.657697 0.365017 0.050 Uiso 1 1 calc R U . . .
C151 C 0.42122(11) 0.55165(18) 0.40389(9) 0.0361(6) Uani 1 1 d . . . . .
H151 H 0.418369 0.577137 0.429045 0.043 Uiso 1 1 calc R U . . .
C161 C 0.45116(10) 0.46755(17) 0.40566(8) 0.0302(5) Uani 1 1 d . . . . .
H161 H 0.468655 0.434876 0.431672 0.036 Uiso 1 1 calc R U . . .
C171 C 0.45514(9) 0.43158(16) 0.36820(8) 0.0265(5) Uani 1 1 d . . . . .
C181 C 0.42264(13) 0.4545(2) 0.25162(9) 0.0454(7) Uani 1 1 d . . . . .
H18A H 0.456415 0.460327 0.243347 0.068 Uiso 1 1 calc R U . . .
H18B H 0.402125 0.515641 0.247030 0.068 Uiso 1 1 calc R U . . .
H18C H 0.397087 0.404748 0.234556 0.068 Uiso 1 1 calc R U . . .
C191 C 0.47311(10) 0.14354(17) 0.31743(7) 0.0258(5) Uani 1 1 d . . . . .
C201 C 0.44092(10) 0.06771(17) 0.29369(7) 0.0274(5) Uani 1 1 d . . . . .
C211 C 0.42685(9) 0.01172(16) 0.32356(7) 0.0253(5) Uani 1 1 d . . . . .
C221 C 0.39518(11) -0.07324(17) 0.32105(8) 0.0319(5) Uani 1 1 d . . . . .
H221 H 0.377599 -0.104634 0.294723 0.038 Uiso 1 1 calc R U . . .
C231 C 0.39010(11) -0.11001(17) 0.35720(9) 0.0352(6) Uani 1 1 d . . . . .
H231 H 0.368381 -0.166699 0.355566 0.042 Uiso 1 1 calc R U . . .
C241 C 0.41656(10) -0.06508(17) 0.39663(8) 0.0309(5) Uani 1 1 d . . . . .
H241 H 0.413112 -0.092902 0.421183 0.037 Uiso 1 1 calc R U . . .
C251 C 0.44723(10) 0.01815(16) 0.40020(7) 0.0257(5) Uani 1 1 d . . . . .
H251 H 0.464549 0.048326 0.426852 0.031 Uiso 1 1 calc R U . . .
C261 C 0.45250(9) 0.05792(15) 0.36349(7) 0.0228(4) Uani 1 1 d . . . . .
C271 C 0.42320(12) 0.0445(2) 0.24734(8) 0.0365(6) Uani 1 1 d . . . . .
H27A H 0.396370 0.093401 0.230792 0.055 Uiso 1 1 calc R U . . .
H27B H 0.404426 -0.018180 0.241830 0.055 Uiso 1 1 calc R U . . .
H27C H 0.457274 0.043368 0.239266 0.055 Uiso 1 1 calc R U . . .
C281 C 0.48936(13) 0.2518(2) 0.24827(8) 0.0395(6) Uani 1 1 d . . . . .
H28A H 0.447713 0.250970 0.233035 0.059 Uiso 1 1 calc R U . . .
H28B H 0.506773 0.195987 0.240035 0.059 Uiso 1 1 calc R U . . .
H28C H 0.505650 0.310360 0.241297 0.059 Uiso 1 1 calc R U . . .
C291 C 0.60114(13) 0.39905(18) 0.48352(9) 0.0421(7) Uani 1 1 d . . . . .
H29A H 0.571088 0.440400 0.487343 0.051 Uiso 1 1 calc R U . . .
H29B H 0.595870 0.398661 0.453161 0.051 Uiso 1 1 calc R U . . .
C301 C 0.65886(13) 0.4373(2) 0.50850(11) 0.0509(8) Uani 1 1 d . . . . .
H30A H 0.665400 0.431627 0.538673 0.076 Uiso 1 1 calc R U . . .
H30B H 0.661010 0.504795 0.501347 0.076 Uiso 1 1 calc R U . . .
H30C H 0.688274 0.400909 0.501974 0.076 Uiso 1 1 calc R U . . .
C311 C 0.48963(12) 0.25946(19) 0.52070(8) 0.0347(6) Uani 1 1 d . . . . .
H31A H 0.523715 0.292557 0.540548 0.042 Uiso 1 1 calc R U . . .
H31B H 0.490870 0.191654 0.529382 0.042 Uiso 1 1 calc R U . . .
C321 C 0.43620(17) 0.3055(3) 0.52113(11) 0.0689(11) Uani 1 1 d . . . . .
H32A H 0.435574 0.372586 0.512668 0.103 Uiso 1 1 calc R U . . .
H32B H 0.434897 0.301996 0.549649 0.103 Uiso 1 1 calc R U . . .
H32C H 0.402790 0.272190 0.501348 0.103 Uiso 1 1 calc R U . . .
C331 C 0.60195(13) 0.07695(19) 0.48442(10) 0.0415(6) Uani 1 1 d . . . . .
H33A H 0.641543 0.098307 0.500867 0.050 Uiso 1 1 calc R U . . .
H33B H 0.596806 0.078307 0.454083 0.050 Uiso 1 1 calc R U . . .
C341 C 0.59296(15) -0.0217(2) 0.49703(10) 0.0490(7) Uani 1 1 d . . . . .
H34A H 0.597365 -0.022279 0.526934 0.074 Uiso 1 1 calc R U . . .
H34B H 0.621396 -0.064597 0.492575 0.074 Uiso 1 1 calc R U . . .
H34C H 0.554196 -0.043250 0.479916 0.074 Uiso 1 1 calc R U . . .
K1 K 0.32176(2) 0.24191(3) 0.13487(2) 0.02776(12) Uani 1 1 d . . . . .
O12 O 0.42782(7) 0.22780(14) 0.12277(6) 0.0372(4) Uani 1 1 d . . . . .
O22 O 0.38641(8) 0.40433(13) 0.13622(6) 0.0435(5) Uani 1 1 d . . . . .
O32 O 0.26783(8) 0.41816(12) 0.11523(7) 0.0446(5) Uani 1 1 d . . . . .
O42 O 0.20490(7) 0.25592(12) 0.11833(6) 0.0359(4) Uani 1 1 d . . . . .
O52 O 0.25475(8) 0.07685(12) 0.11604(6) 0.0382(4) Uani 1 1 d . . . . .
O62 O 0.37207(8) 0.06512(12) 0.13408(6) 0.0369(4) Uani 1 1 d . . . . .
N12 N 0.32880(13) 0.2463(2) 0.22210(10) 0.0604(8) Uani 1 1 d . . . . .
C12 C 0.46492(11) 0.3094(3) 0.13538(9) 0.0480(8) Uani 1 1 d . . . . .
H12A H 0.496044 0.304460 0.123712 0.058 Uiso 1 1 calc R U . . .
H12B H 0.482672 0.311623 0.166548 0.058 Uiso 1 1 calc R U . . .
C22 C 0.43127(13) 0.3973(3) 0.11969(10) 0.0552(9) Uani 1 1 d . . . . .
H22A H 0.456715 0.453854 0.128399 0.066 Uiso 1 1 calc R U . . .
H22B H 0.414712 0.396039 0.088455 0.066 Uiso 1 1 calc R U . . .
C32 C 0.35635(16) 0.4934(2) 0.12547(14) 0.0712(12) Uani 1 1 d . . . . .
H32D H 0.344337 0.504364 0.094679 0.085 Uiso 1 1 calc R U . . .
H32E H 0.382049 0.546394 0.140162 0.085 Uiso 1 1 calc R U . . .
C42 C 0.30538(16) 0.4914(2) 0.13795(13) 0.0682(11) Uani 1 1 d . . . . .
H42A H 0.317238 0.479270 0.168651 0.082 Uiso 1 1 calc R U . . .
H42B H 0.285465 0.553936 0.131753 0.082 Uiso 1 1 calc R U . . .
C52 C 0.21325(14) 0.4231(2) 0.11981(13) 0.0623(10) Uani 1 1 d . . . . .
H52A H 0.193776 0.483679 0.107598 0.075 Uiso 1 1 calc R U . . .
H52B H 0.218219 0.421563 0.150105 0.075 Uiso 1 1 calc R U . . .
C62 C 0.17785(12) 0.3403(2) 0.09758(11) 0.0532(8) Uani 1 1 d . . . . .
H62A H 0.138590 0.345222 0.098388 0.064 Uiso 1 1 calc R U . . .
H62B H 0.174948 0.339202 0.067688 0.064 Uiso 1 1 calc R U . . .
C72 C 0.17199(12) 0.1725(2) 0.10153(12) 0.0537(8) Uani 1 1 d . . . . .
H72A H 0.166210 0.165680 0.071218 0.064 Uiso 1 1 calc R U . . .
H72B H 0.133829 0.177054 0.104334 0.064 Uiso 1 1 calc R U . . .
C82 C 0.20397(12) 0.0886(2) 0.12553(12) 0.0564(9) Uani 1 1 d . . . . .
H82A H 0.214025 0.099182 0.156203 0.068 Uiso 1 1 calc R U . . .
H82B H 0.179866 0.030424 0.117432 0.068 Uiso 1 1 calc R U . . .
C92 C 0.28699(14) -0.00422(19) 0.13674(11) 0.0530(8) Uani 1 1 d . . . . .
H92A H 0.262383 -0.061979 0.129886 0.064 Uiso 1 1 calc R U . . .
H92B H 0.301132 0.005273 0.167701 0.064 Uiso 1 1 calc R U . . .
C102 C 0.33647(15) -0.0168(2) 0.12226(12) 0.0565(9) Uani 1 1 d . . . . .
H10A H 0.358587 -0.074637 0.135368 0.068 Uiso 1 1 calc R U . . .
H10B H 0.322362 -0.024823 0.091211 0.068 Uiso 1 1 calc R U . . .
C112 C 0.41925(13) 0.0588(2) 0.11961(9) 0.0460(7) Uani 1 1 d . . . . .
H11A H 0.404912 0.059846 0.088363 0.055 Uiso 1 1 calc R U . . .
H11B H 0.440129 -0.002087 0.129260 0.055 Uiso 1 1 calc R U . . .
C122 C 0.45848(12) 0.1405(2) 0.13652(9) 0.0462(7) Uani 1 1 d . . . . .
H12C H 0.473970 0.138001 0.167755 0.055 Uiso 1 1 calc R U . . .
H12D H 0.491164 0.137061 0.126419 0.055 Uiso 1 1 calc R U . . .
C132 C 0.33331(13) 0.2445(2) 0.25643(10) 0.0451(7) Uani 1 1 d . . . . .
C142 C 0.33930(14) 0.2424(2) 0.30046(11) 0.0540(8) Uani 1 1 d . . . . .
H14A H 0.301130 0.243487 0.302705 0.081 Uiso 1 1 calc R U . . .
H14B H 0.361272 0.298372 0.314900 0.081 Uiso 1 1 calc R U . . .
H14C H 0.359542 0.183976 0.313618 0.081 Uiso 1 1 calc R U . . .
C13 C 0.250000 0.1570(6) 0.000000 0.122(3) Uani 1 2 d DS TU P . .
H13 H 0.250000 0.089054 0.000000 0.146 Uiso 1 2 calc R U P . .
C23 C 0.2897(2) 0.2041(4) 0.02989(16) 0.126(2) Uani 1 1 d D U . . .
H23 H 0.318495 0.170391 0.051593 0.151 Uiso 1 1 calc R U . . .
C33 C 0.2893(2) 0.3042(4) 0.02965(16) 0.146(3) Uani 1 1 d D U . . .
H33 H 0.318824 0.335221 0.051909 0.175 Uiso 1 1 calc R U . . .
C43 C 0.250000 0.3626(7) 0.000000 0.139(3) Uani 1 2 d DS TU P . .
H43 H 0.250000 0.430565 0.000000 0.167 Uiso 1 2 calc R U P . .
N14A N 0.7529(3) 0.3328(8) 0.2543(3) 0.161(4) Uani 0.707(12) 1 d D U P A 1
C14A C 0.7518(4) 0.4143(8) 0.2566(4) 0.118(4) Uani 0.707(12) 1 d D U P A 1
C24A C 0.7529(7) 0.5174(9) 0.2492(5) 0.170(6) Uani 0.707(12) 1 d D U P A 1
H24A H 0.713717 0.542823 0.239947 0.254 Uiso 0.707(12) 1 calc R U P A 1
H24B H 0.769352 0.529144 0.227318 0.254 Uiso 0.707(12) 1 calc R U P A 1
H24C H 0.776550 0.549162 0.275421 0.254 Uiso 0.707(12) 1 calc R U P A 1
N14B N 0.7509(8) 0.5765(9) 0.2533(5) 0.108(7) Uani 0.293(12) 1 d D U P A 2
C14B C 0.7521(6) 0.4980(8) 0.2469(5) 0.046(3) Uani 0.293(12) 1 d D U P A 2
C24B C 0.7559(8) 0.4038(10) 0.2300(7) 0.085(6) Uani 0.293(12) 1 d D U P A 2
H24D H 0.792869 0.397209 0.226161 0.128 Uiso 0.293(12) 1 calc R U P A 2
H24E H 0.724560 0.395729 0.202763 0.128 Uiso 0.293(12) 1 calc R U P A 2
H24F H 0.752710 0.354775 0.249754 0.128 Uiso 0.293(12) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N31 2.0622(19) . ?
Cu1 N21 2.0654(19) . ?
Cu1 N11 2.0759(19) . ?
Cu1 P21 2.1201(6) . ?
P11 C11 1.778(2) . ?
P11 C101 1.781(3) . ?
P11 C191 1.783(2) . ?
P11 C281 1.789(3) . ?
P21 O21 1.6006(18) . ?
P21 O31 1.6078(17) . ?
P21 O11 1.6187(18) . ?
O11 C291 1.444(3) . ?
O21 C311 1.451(3) . ?
O31 C331 1.432(3) . ?
N11 C81 1.365(3) . ?
N11 C11 1.378(3) . ?
N21 C171 1.361(3) . ?
N21 C101 1.382(3) . ?
N31 C261 1.357(3) . ?
N31 C191 1.379(3) . ?
C11 C21 1.393(3) . ?
C21 C31 1.418(3) . ?
C21 C91 1.505(3) . ?
C31 C41 1.413(3) . ?
C31 C81 1.419(3) . ?
C41 C51 1.370(4) . ?
C41 H41 0.9500 . ?
C51 C61 1.408(4) . ?
C51 H51 0.9500 . ?
C61 C71 1.373(4) . ?
C61 H61 0.9500 . ?
C71 C81 1.405(3) . ?
C71 H71 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C101 C111 1.399(3) . ?
C111 C121 1.420(4) . ?
C111 C181 1.511(3) . ?
C121 C131 1.412(4) . ?
C121 C171 1.433(3) . ?
C131 C141 1.371(4) . ?
C131 H131 0.9500 . ?
C141 C151 1.410(4) . ?
C141 H141 0.9500 . ?
C151 C161 1.382(3) . ?
C151 H151 0.9500 . ?
C161 C171 1.402(3) . ?
C161 H161 0.9500 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C191 C201 1.398(3) . ?
C201 C211 1.419(3) . ?
C201 C271 1.508(3) . ?
C211 C221 1.411(3) . ?
C211 C261 1.429(3) . ?
C221 C231 1.376(4) . ?
C221 H221 0.9500 . ?
C231 C241 1.410(4) . ?
C231 H231 0.9500 . ?
C241 C251 1.373(3) . ?
C241 H241 0.9500 . ?
C251 C261 1.411(3) . ?
C251 H251 0.9500 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C291 C301 1.484(4) . ?
C291 H29A 0.9900 . ?
C291 H29B 0.9900 . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C311 C321 1.482(4) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
C321 H32A 0.9800 . ?
C321 H32B 0.9800 . ?
C321 H32C 0.9800 . ?
C331 C341 1.484(4) . ?
C331 H33A 0.9900 . ?
C331 H33B 0.9900 . ?
C341 H34A 0.9800 . ?
C341 H34B 0.9800 . ?
C341 H34C 0.9800 . ?
K1 O42 2.7669(17) . ?
K1 O32 2.7718(18) . ?
K1 O22 2.7747(18) . ?
K1 O62 2.7757(17) . ?
K1 O52 2.7855(18) . ?
K1 O12 2.8197(17) . ?
K1 N12 2.900(3) . ?
K1 C23 3.399(5) . ?
K1 C33 3.476(5) . ?
K1 C42 3.518(3) . ?
O12 C122 1.427(3) . ?
O12 C12 1.434(4) . ?
O22 C22 1.420(4) . ?
O22 C32 1.431(4) . ?
O32 C42 1.415(4) . ?
O32 C52 1.423(4) . ?
O42 C62 1.415(3) . ?
O42 C72 1.423(3) . ?
O52 C82 1.421(4) . ?
O52 C92 1.421(3) . ?
O62 C102 1.416(4) . ?
O62 C112 1.428(3) . ?
N12 C132 1.129(4) . ?
C12 C22 1.476(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C32 C42 1.474(6) . ?
C32 H32D 0.9900 . ?
C32 H32E 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C52 C62 1.488(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C72 C82 1.487(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C92 C102 1.490(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C112 C122 1.480(5) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C132 C142 1.446(5) . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C13 C23 1.313(5) . ?
C13 C23 1.313(5) 2 ?
C13 H13 0.9500 . ?
C23 C33 1.399(7) . ?
C23 H23 0.9500 . ?
C33 C43 1.391(5) . ?
C33 H33 0.9500 . ?
C43 H43 0.9500 . ?
N14A C14A 1.143(8) . ?
C14A C24A 1.465(8) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
N14B C14B 1.122(9) . ?
C14B C24B 1.452(9) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N31 Cu1 N21 92.38(8) . . ?
N31 Cu1 N11 94.54(7) . . ?
N21 Cu1 N11 95.06(7) . . ?
N31 Cu1 P21 121.97(5) . . ?
N21 Cu1 P21 121.85(6) . . ?
N11 Cu1 P21 123.28(6) . . ?
C11 P11 C101 108.84(11) . . ?
C11 P11 C191 108.29(10) . . ?
C101 P11 C191 108.20(11) . . ?
C11 P11 C281 110.53(12) . . ?
C101 P11 C281 110.34(12) . . ?
C191 P11 C281 110.58(12) . . ?
O21 P21 O31 98.78(9) . . ?
O21 P21 O11 104.13(9) . . ?
O31 P21 O11 97.46(9) . . ?
O21 P21 Cu1 113.79(7) . . ?
O31 P21 Cu1 120.90(7) . . ?
O11 P21 Cu1 118.52(7) . . ?
C291 O11 P21 117.06(15) . . ?
C311 O21 P21 122.47(16) . . ?
C331 O31 P21 119.19(16) . . ?
C81 N11 C11 104.31(19) . . ?
C81 N11 Cu1 136.83(16) . . ?
C11 N11 Cu1 118.86(15) . . ?
C171 N21 C101 105.21(19) . . ?
C171 N21 Cu1 135.75(16) . . ?
C101 N21 Cu1 119.04(15) . . ?
C261 N31 C191 104.88(18) . . ?
C261 N31 Cu1 135.68(15) . . ?
C191 N31 Cu1 119.43(15) . . ?
N11 C11 C21 113.5(2) . . ?
N11 C11 P11 113.94(17) . . ?
C21 C11 P11 132.50(18) . . ?
C11 C21 C31 104.4(2) . . ?
C11 C21 C91 130.7(2) . . ?
C31 C21 C91 124.9(2) . . ?
C41 C31 C21 133.8(2) . . ?
C41 C31 C81 119.7(2) . . ?
C21 C31 C81 106.4(2) . . ?
C51 C41 C31 119.0(2) . . ?
C51 C41 H41 120.5 . . ?
C31 C41 H41 120.5 . . ?
C41 C51 C61 120.8(2) . . ?
C41 C51 H51 119.6 . . ?
C61 C51 H51 119.6 . . ?
C71 C61 C51 121.6(2) . . ?
C71 C61 H61 119.2 . . ?
C51 C61 H61 119.2 . . ?
C61 C71 C81 118.5(2) . . ?
C61 C71 H71 120.7 . . ?
C81 C71 H71 120.7 . . ?
N11 C81 C71 128.4(2) . . ?
N11 C81 C31 111.3(2) . . ?
C71 C81 C31 120.3(2) . . ?
C21 C91 H91A 109.5 . . ?
C21 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C21 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N21 C101 C111 113.2(2) . . ?
N21 C101 P11 113.76(16) . . ?
C111 C101 P11 133.04(19) . . ?
C101 C111 C121 104.3(2) . . ?
C101 C111 C181 130.8(3) . . ?
C121 C111 C181 124.9(2) . . ?
C131 C121 C111 134.0(2) . . ?
C131 C121 C171 119.3(2) . . ?
C111 C121 C171 106.8(2) . . ?
C141 C131 C121 119.1(3) . . ?
C141 C131 H131 120.5 . . ?
C121 C131 H131 120.5 . . ?
C131 C141 C151 121.4(2) . . ?
C131 C141 H141 119.3 . . ?
C151 C141 H141 119.3 . . ?
C161 C151 C141 121.1(3) . . ?
C161 C151 H151 119.5 . . ?
C141 C151 H151 119.5 . . ?
C151 C161 C171 118.5(2) . . ?
C151 C161 H161 120.8 . . ?
C171 C161 H161 120.8 . . ?
N21 C171 C161 128.7(2) . . ?
N21 C171 C121 110.6(2) . . ?
C161 C171 C121 120.7(2) . . ?
C111 C181 H18A 109.5 . . ?
C111 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C111 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
N31 C191 C201 113.4(2) . . ?
N31 C191 P11 113.42(16) . . ?
C201 C191 P11 133.11(18) . . ?
C191 C201 C211 104.1(2) . . ?
C191 C201 C271 131.1(2) . . ?
C211 C201 C271 124.7(2) . . ?
C221 C211 C201 134.1(2) . . ?
C221 C211 C261 119.3(2) . . ?
C201 C211 C261 106.6(2) . . ?
C231 C221 C211 119.2(2) . . ?
C231 C221 H221 120.4 . . ?
C211 C221 H221 120.4 . . ?
C221 C231 C241 121.2(2) . . ?
C221 C231 H231 119.4 . . ?
C241 C231 H231 119.4 . . ?
C251 C241 C231 121.2(2) . . ?
C251 C241 H241 119.4 . . ?
C231 C241 H241 119.4 . . ?
C241 C251 C261 118.7(2) . . ?
C241 C251 H251 120.7 . . ?
C261 C251 H251 120.7 . . ?
N31 C261 C251 128.6(2) . . ?
N31 C261 C211 110.9(2) . . ?
C251 C261 C211 120.4(2) . . ?
C201 C271 H27A 109.5 . . ?
C201 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C201 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
P11 C281 H28A 109.5 . . ?
P11 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
P11 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
O11 C291 C301 109.6(2) . . ?
O11 C291 H29A 109.8 . . ?
C301 C291 H29A 109.8 . . ?
O11 C291 H29B 109.8 . . ?
C301 C291 H29B 109.8 . . ?
H29A C291 H29B 108.2 . . ?
C291 C301 H30A 109.5 . . ?
C291 C301 H30B 109.5 . . ?
H30A C301 H30B 109.5 . . ?
C291 C301 H30C 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
O21 C311 C321 107.5(2) . . ?
O21 C311 H31A 110.2 . . ?
C321 C311 H31A 110.2 . . ?
O21 C311 H31B 110.2 . . ?
C321 C311 H31B 110.2 . . ?
H31A C311 H31B 108.5 . . ?
C311 C321 H32A 109.5 . . ?
C311 C321 H32B 109.5 . . ?
H32A C321 H32B 109.5 . . ?
C311 C321 H32C 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
O31 C331 C341 109.0(2) . . ?
O31 C331 H33A 109.9 . . ?
C341 C331 H33A 109.9 . . ?
O31 C331 H33B 109.9 . . ?
C341 C331 H33B 109.9 . . ?
H33A C331 H33B 108.3 . . ?
C331 C341 H34A 109.5 . . ?
C331 C341 H34B 109.5 . . ?
H34A C341 H34B 109.5 . . ?
C331 C341 H34C 109.5 . . ?
H34A C341 H34C 109.5 . . ?
H34B C341 H34C 109.5 . . ?
O42 K1 O32 60.26(6) . . ?
O42 K1 O22 120.49(6) . . ?
O32 K1 O22 60.31(6) . . ?
O42 K1 O62 120.44(6) . . ?
O32 K1 O62 166.21(6) . . ?
O22 K1 O62 117.90(6) . . ?
O42 K1 O52 60.76(5) . . ?
O32 K1 O52 118.83(6) . . ?
O22 K1 O52 168.12(6) . . ?
O62 K1 O52 59.69(6) . . ?
O42 K1 O12 161.28(6) . . ?
O32 K1 O12 115.21(6) . . ?
O22 K1 O12 59.46(6) . . ?
O62 K1 O12 59.14(6) . . ?
O52 K1 O12 115.10(6) . . ?
O42 K1 N12 83.25(7) . . ?
O32 K1 N12 94.27(8) . . ?
O22 K1 N12 98.16(8) . . ?
O62 K1 N12 99.50(7) . . ?
O52 K1 N12 93.71(7) . . ?
O12 K1 N12 115.48(7) . . ?
O42 K1 C23 87.75(11) . . ?
O32 K1 C23 88.49(11) . . ?
O22 K1 C23 93.62(11) . . ?
O62 K1 C23 77.88(11) . . ?
O52 K1 C23 74.51(11) . . ?
O12 K1 C23 73.74(10) . . ?
N12 K1 C23 167.69(11) . . ?
O42 K1 C33 86.05(10) . . ?
O32 K1 C33 67.37(10) . . ?
O22 K1 C33 74.53(11) . . ?
O62 K1 C33 98.85(10) . . ?
O52 K1 C33 94.08(11) . . ?
O12 K1 C33 75.85(10) . . ?
N12 K1 C33 161.58(11) . . ?
C23 K1 C33 23.45(11) . . ?
O42 K1 C42 79.11(7) . . ?
O32 K1 C42 22.20(7) . . ?
O22 K1 C42 42.32(8) . . ?
O62 K1 C42 160.20(8) . . ?
O52 K1 C42 139.65(7) . . ?
O12 K1 C42 101.43(8) . . ?
N12 K1 C42 85.09(9) . . ?
C23 K1 C42 101.47(12) . . ?
C33 K1 C42 78.18(12) . . ?
C122 O12 C12 111.7(2) . . ?
C122 O12 K1 115.61(16) . . ?
C12 O12 K1 115.99(16) . . ?
C22 O22 C32 111.9(2) . . ?
C22 O22 K1 118.04(17) . . ?
C32 O22 K1 117.39(17) . . ?
C42 O32 C52 112.1(3) . . ?
C42 O32 K1 110.07(17) . . ?
C52 O32 K1 114.64(17) . . ?
C62 O42 C72 112.4(2) . . ?
C62 O42 K1 116.09(16) . . ?
C72 O42 K1 115.92(16) . . ?
C82 O52 C92 111.8(2) . . ?
C82 O52 K1 111.16(16) . . ?
C92 O52 K1 111.16(15) . . ?
C102 O62 C112 111.2(2) . . ?
C102 O62 K1 118.95(16) . . ?
C112 O62 K1 119.21(16) . . ?
C132 N12 K1 176.7(3) . . ?
O12 C12 C22 109.4(2) . . ?
O12 C12 H12A 109.8 . . ?
C22 C12 H12A 109.8 . . ?
O12 C12 H12B 109.8 . . ?
C22 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
O22 C22 C12 109.9(2) . . ?
O22 C22 H22A 109.7 . . ?
C12 C22 H22A 109.7 . . ?
O22 C22 H22B 109.7 . . ?
C12 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
O22 C32 C42 109.7(3) . . ?
O22 C32 H32D 109.7 . . ?
C42 C32 H32D 109.7 . . ?
O22 C32 H32E 109.7 . . ?
C42 C32 H32E 109.7 . . ?
H32D C32 H32E 108.2 . . ?
O32 C42 C32 109.1(3) . . ?
O32 C42 K1 47.73(12) . . ?
C32 C42 K1 83.63(17) . . ?
O32 C42 H42A 109.9 . . ?
C32 C42 H42A 109.9 . . ?
K1 C42 H42A 82.3 . . ?
O32 C42 H42B 109.9 . . ?
C32 C42 H42B 109.9 . . ?
K1 C42 H42B 157.5 . . ?
H42A C42 H42B 108.3 . . ?
O32 C52 C62 108.9(3) . . ?
O32 C52 H52A 109.9 . . ?
C62 C52 H52A 109.9 . . ?
O32 C52 H52B 109.9 . . ?
C62 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
O42 C62 C52 107.8(2) . . ?
O42 C62 H62A 110.1 . . ?
C52 C62 H62A 110.1 . . ?
O42 C62 H62B 110.1 . . ?
C52 C62 H62B 110.1 . . ?
H62A C62 H62B 108.5 . . ?
O42 C72 C82 107.9(2) . . ?
O42 C72 H72A 110.1 . . ?
C82 C72 H72A 110.1 . . ?
O42 C72 H72B 110.1 . . ?
C82 C72 H72B 110.1 . . ?
H72A C72 H72B 108.4 . . ?
O52 C82 C72 108.3(2) . . ?
O52 C82 H82A 110.0 . . ?
C72 C82 H82A 110.0 . . ?
O52 C82 H82B 110.0 . . ?
C72 C82 H82B 110.0 . . ?
H82A C82 H82B 108.4 . . ?
O52 C92 C102 108.6(3) . . ?
O52 C92 H92A 110.0 . . ?
C102 C92 H92A 110.0 . . ?
O52 C92 H92B 110.0 . . ?
C102 C92 H92B 110.0 . . ?
H92A C92 H92B 108.3 . . ?
O62 C102 C92 108.6(2) . . ?
O62 C102 H10A 110.0 . . ?
C92 C102 H10A 110.0 . . ?
O62 C102 H10B 110.0 . . ?
C92 C102 H10B 110.0 . . ?
H10A C102 H10B 108.4 . . ?
O62 C112 C122 109.2(2) . . ?
O62 C112 H11A 109.8 . . ?
C122 C112 H11A 109.8 . . ?
O62 C112 H11B 109.8 . . ?
C122 C112 H11B 109.8 . . ?
H11A C112 H11B 108.3 . . ?
O12 C122 C112 109.4(2) . . ?
O12 C122 H12C 109.8 . . ?
C112 C122 H12C 109.8 . . ?
O12 C122 H12D 109.8 . . ?
C112 C122 H12D 109.8 . . ?
H12C C122 H12D 108.2 . . ?
N12 C132 C142 179.8(4) . . ?
C132 C142 H14A 109.5 . . ?
C132 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C132 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C23 C13 C23 119.8(8) . 2 ?
C23 C13 H13 120.1 . . ?
C23 C13 H13 120.1 2 . ?
C13 C23 C33 119.7(5) . . ?
C13 C23 K1 135.9(3) . . ?
C33 C23 K1 81.3(2) . . ?
C13 C23 H23 120.1 . . ?
C33 C23 H23 120.1 . . ?
K1 C23 H23 55.6 . . ?
C43 C33 C23 126.4(5) . . ?
C43 C33 K1 137.3(3) . . ?
C23 C33 K1 75.2(2) . . ?
C43 C33 H33 116.8 . . ?
C23 C33 H33 116.8 . . ?
K1 C33 H33 57.9 . . ?
C33 C43 C33 108.0(7) 2 . ?
C33 C43 H43 126.0 2 . ?
C33 C43 H43 126.0 . . ?
N14A C14A C24A 165.1(16) . . ?
C14A C24A H24A 109.5 . . ?
C14A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C14A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N14B C14B C24B 167.0(19) . . ?
C14B C24B H24D 109.5 . . ?
C14B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C14B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 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
O21 P21 O11 C291 -85.3(2) . . . . ?
O31 P21 O11 C291 173.65(19) . . . . ?
Cu1 P21 O11 C291 42.3(2) . . . . ?
O31 P21 O21 C311 44.94(19) . . . . ?
O11 P21 O21 C311 -55.10(19) . . . . ?
Cu1 P21 O21 C311 174.43(15) . . . . ?
O21 P21 O31 C331 167.46(19) . . . . ?
O11 P21 O31 C331 -86.9(2) . . . . ?
Cu1 P21 O31 C331 42.8(2) . . . . ?
C81 N11 C11 C21 -0.1(2) . . . . ?
Cu1 N11 C11 C21 -179.62(15) . . . . ?
C81 N11 C11 P11 178.37(15) . . . . ?
Cu1 N11 C11 P11 -1.2(2) . . . . ?
C101 P11 C11 N11 59.27(18) . . . . ?
C191 P11 C11 N11 -58.14(18) . . . . ?
C281 P11 C11 N11 -179.40(16) . . . . ?
C101 P11 C11 C21 -122.7(2) . . . . ?
C191 P11 C11 C21 119.9(2) . . . . ?
C281 P11 C11 C21 -1.4(3) . . . . ?
N11 C11 C21 C31 -0.2(3) . . . . ?
P11 C11 C21 C31 -178.21(18) . . . . ?
N11 C11 C21 C91 -179.8(2) . . . . ?
P11 C11 C21 C91 2.1(4) . . . . ?
C11 C21 C31 C41 -179.6(2) . . . . ?
C91 C21 C31 C41 0.1(4) . . . . ?
C11 C21 C31 C81 0.3(2) . . . . ?
C91 C21 C31 C81 180.0(2) . . . . ?
C21 C31 C41 C51 -179.4(2) . . . . ?
C81 C31 C41 C51 0.8(3) . . . . ?
C31 C41 C51 C61 -0.3(4) . . . . ?
C41 C51 C61 C71 -0.4(4) . . . . ?
C51 C61 C71 C81 0.5(4) . . . . ?
C11 N11 C81 C71 -179.5(2) . . . . ?
Cu1 N11 C81 C71 -0.1(4) . . . . ?
C11 N11 C81 C31 0.3(2) . . . . ?
Cu1 N11 C81 C31 179.70(15) . . . . ?
C61 C71 C81 N11 179.8(2) . . . . ?
C61 C71 C81 C31 0.1(3) . . . . ?
C41 C31 C81 N11 179.51(19) . . . . ?
C21 C31 C81 N11 -0.4(2) . . . . ?
C41 C31 C81 C71 -0.7(3) . . . . ?
C21 C31 C81 C71 179.4(2) . . . . ?
C171 N21 C101 C111 0.2(3) . . . . ?
Cu1 N21 C101 C111 179.66(16) . . . . ?
C171 N21 C101 P11 -177.96(16) . . . . ?
Cu1 N21 C101 P11 1.5(2) . . . . ?
C11 P11 C101 N21 -59.56(19) . . . . ?
C191 P11 C101 N21 57.91(19) . . . . ?
C281 P11 C101 N21 179.00(17) . . . . ?
C11 P11 C101 C111 122.8(2) . . . . ?
C191 P11 C101 C111 -119.8(2) . . . . ?
C281 P11 C101 C111 1.3(3) . . . . ?
N21 C101 C111 C121 -0.7(3) . . . . ?
P11 C101 C111 C121 177.0(2) . . . . ?
N21 C101 C111 C181 179.6(2) . . . . ?
P11 C101 C111 C181 -2.7(4) . . . . ?
C101 C111 C121 C131 179.9(3) . . . . ?
C181 C111 C121 C131 -0.3(4) . . . . ?
C101 C111 C121 C171 0.8(3) . . . . ?
C181 C111 C121 C171 -179.4(2) . . . . ?
C111 C121 C131 C141 -178.5(3) . . . . ?
C171 C121 C131 C141 0.5(3) . . . . ?
C121 C131 C141 C151 -0.1(4) . . . . ?
C131 C141 C151 C161 -0.4(4) . . . . ?
C141 C151 C161 C171 0.4(3) . . . . ?
C101 N21 C171 C161 -179.1(2) . . . . ?
Cu1 N21 C171 C161 1.5(4) . . . . ?
C101 N21 C171 C121 0.4(2) . . . . ?
Cu1 N21 C171 C121 -178.96(16) . . . . ?
C151 C161 C171 N21 179.5(2) . . . . ?
C151 C161 C171 C121 0.0(3) . . . . ?
C131 C121 C171 N21 180.0(2) . . . . ?
C111 C121 C171 N21 -0.8(3) . . . . ?
C131 C121 C171 C161 -0.5(3) . . . . ?
C111 C121 C171 C161 178.8(2) . . . . ?
C261 N31 C191 C201 -0.4(3) . . . . ?
Cu1 N31 C191 C201 178.58(16) . . . . ?
C261 N31 C191 P11 177.15(15) . . . . ?
Cu1 N31 C191 P11 -3.8(2) . . . . ?
C11 P11 C191 N31 61.34(19) . . . . ?
C101 P11 C191 N31 -56.49(19) . . . . ?
C281 P11 C191 N31 -177.43(18) . . . . ?
C11 P11 C191 C201 -121.7(2) . . . . ?
C101 P11 C191 C201 120.5(2) . . . . ?
C281 P11 C191 C201 -0.5(3) . . . . ?
N31 C191 C201 C211 0.7(3) . . . . ?
P11 C191 C201 C211 -176.2(2) . . . . ?
N31 C191 C201 C271 -179.2(2) . . . . ?
P11 C191 C201 C271 3.9(4) . . . . ?
C191 C201 C211 C221 179.4(3) . . . . ?
C271 C201 C211 C221 -0.7(4) . . . . ?
C191 C201 C211 C261 -0.7(2) . . . . ?
C271 C201 C211 C261 179.2(2) . . . . ?
C201 C211 C221 C231 179.4(2) . . . . ?
C261 C211 C221 C231 -0.5(3) . . . . ?
C211 C221 C231 C241 -0.9(4) . . . . ?
C221 C231 C241 C251 1.5(4) . . . . ?
C231 C241 C251 C261 -0.7(3) . . . . ?
C191 N31 C261 C251 179.0(2) . . . . ?
Cu1 N31 C261 C251 0.3(4) . . . . ?
C191 N31 C261 C211 -0.1(2) . . . . ?
Cu1 N31 C261 C211 -178.83(16) . . . . ?
C241 C251 C261 N31 -179.7(2) . . . . ?
C241 C251 C261 C211 -0.6(3) . . . . ?
C221 C211 C261 N31 -179.6(2) . . . . ?
C201 C211 C261 N31 0.5(3) . . . . ?
C221 C211 C261 C251 1.2(3) . . . . ?
C201 C211 C261 C251 -178.7(2) . . . . ?
P21 O11 C291 C301 -163.1(2) . . . . ?
P21 O21 C311 C321 170.9(2) . . . . ?
P21 O31 C331 C341 -156.5(2) . . . . ?
C122 O12 C12 C22 178.9(2) . . . . ?
K1 O12 C12 C22 -45.7(3) . . . . ?
C32 O22 C22 C12 173.9(3) . . . . ?
K1 O22 C22 C12 -45.2(3) . . . . ?
O12 C12 C22 O22 59.2(3) . . . . ?
C22 O22 C32 C42 171.9(3) . . . . ?
K1 O22 C32 C42 30.7(4) . . . . ?
C52 O32 C42 C32 -169.3(3) . . . . ?
K1 O32 C42 C32 61.8(3) . . . . ?
C52 O32 C42 K1 128.9(3) . . . . ?
O22 C32 C42 O32 -62.1(4) . . . . ?
O22 C32 C42 K1 -21.1(3) . . . . ?
C42 O32 C52 C62 -176.1(3) . . . . ?
K1 O32 C52 C62 -49.7(3) . . . . ?
C72 O42 C62 C52 175.4(3) . . . . ?
K1 O42 C62 C52 -48.0(3) . . . . ?
O32 C52 C62 O42 64.4(4) . . . . ?
C62 O42 C72 C82 -179.8(3) . . . . ?
K1 O42 C72 C82 43.5(3) . . . . ?
C92 O52 C82 C72 -178.0(3) . . . . ?
K1 O52 C82 C72 57.1(3) . . . . ?
O42 C72 C82 O52 -67.7(4) . . . . ?
C82 O52 C92 C102 175.0(3) . . . . ?
K1 O52 C92 C102 -60.1(3) . . . . ?
C112 O62 C102 C92 -177.8(2) . . . . ?
K1 O62 C102 C92 -33.5(3) . . . . ?
O52 C92 C102 O62 62.1(3) . . . . ?
C102 O62 C112 C122 -174.0(2) . . . . ?
K1 O62 C112 C122 41.8(3) . . . . ?
C12 O12 C122 C112 -175.2(2) . . . . ?
K1 O12 C122 C112 49.2(2) . . . . ?
O62 C112 C122 O12 -58.9(3) . . . . ?
C23 C13 C23 C33 0.03(14) 2 . . . ?
C23 C13 C23 K1 109.9(6) 2 . . . ?
C13 C23 C33 C43 -0.1(3) . . . . ?
K1 C23 C33 C43 -138.6(4) . . . . ?
C13 C23 C33 K1 138.5(4) . . . . ?
C23 C33 C43 C33 0.03(15) . . . 2 ?
K1 C33 C43 C33 -109.3(6) . . . 2 ?

_refine_diff_density_max         1.049
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.066

