# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_ax2585_DippTerPCN_K_18-c-6_cmpd2
_database_code_depnum_ccdc_archive 'CCDC 2401210'
loop_
_audit_author_name
_audit_author_address
'Christian Hering-Junghans'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2024-11-07 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H61 K N O6 P, 2 (C7 H8)'
_chemical_formula_sum            'C57 H77 K N O6 P'
_chemical_formula_weight         942.26

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

#==============================================================================

# CRYSTAL DATA

_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                   13.0425(11)
_cell_length_b                   14.2978(12)
_cell_length_c                   15.5953(13)
_cell_angle_alpha                95.495(2)
_cell_angle_beta                 99.469(2)
_cell_angle_gamma                108.484(2)
_cell_volume                     2686.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      30.08

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.177
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            184181
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.341
_diffrn_reflns_theta_max         29.999
_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             15673
_reflns_number_gt                12735
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3v2020.1 (Farrugia, 2020)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine. 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+0.8897P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15673
_refine_ls_number_parameters     605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
P1 P 0.86125(2) 0.30779(2) 0.80597(2) 0.02200(7) Uani 1 1 d . . . . .
N1 N 0.77132(9) 0.47028(8) 0.81750(7) 0.0306(2) Uani 1 1 d . . . . .
K1 K 0.69979(2) 0.63458(2) 0.78838(2) 0.02175(6) Uani 1 1 d . . . . .
O1 O 0.55986(7) 0.68704(6) 0.64325(5) 0.02323(16) Uani 1 1 d . . . . .
O2 O 0.78514(7) 0.76861(7) 0.66118(5) 0.02652(17) Uani 1 1 d . . . . .
O3 O 0.92349(7) 0.73765(6) 0.80403(5) 0.02529(17) Uani 1 1 d . . . . .
O4 O 0.83707(7) 0.70203(6) 0.95649(5) 0.02335(16) Uani 1 1 d . . . . .
O5 O 0.60623(7) 0.60200(6) 0.94194(6) 0.02632(17) Uani 1 1 d . . . . .
O6 O 0.47550(7) 0.63250(6) 0.79263(6) 0.02738(18) Uani 1 1 d . . . . .
C1 C 0.77825(8) 0.21432(7) 0.71157(6) 0.01630(18) Uani 1 1 d . . . . .
C2 C 0.69194(8) 0.21760(7) 0.64434(7) 0.01610(18) Uani 1 1 d . . . . .
C3 C 0.63381(8) 0.13396(8) 0.57989(7) 0.01872(19) Uani 1 1 d . . . . .
H3 H 0.573930 0.136490 0.537405 0.022 Uiso 1 1 calc R U . . .
C4 C 0.66084(9) 0.04737(8) 0.57602(7) 0.0205(2) Uani 1 1 d . . . . .
H4 H 0.619343 -0.009141 0.532535 0.025 Uiso 1 1 calc R U . . .
C5 C 0.75044(9) 0.04557(8) 0.63761(7) 0.01942(19) Uani 1 1 d . . . . .
H5 H 0.772380 -0.011785 0.634345 0.023 Uiso 1 1 calc R U . . .
C6 C 0.80823(8) 0.12661(8) 0.70384(7) 0.01711(18) Uani 1 1 d . . . . .
C7 C 0.66178(8) 0.30918(7) 0.63291(7) 0.01720(18) Uani 1 1 d . . . . .
C8 C 0.72766(9) 0.38330(8) 0.59221(7) 0.0211(2) Uani 1 1 d . . . . .
C9 C 0.69239(10) 0.46261(8) 0.57197(8) 0.0246(2) Uani 1 1 d . . . . .
H9 H 0.735849 0.512414 0.544057 0.029 Uiso 1 1 calc R U . . .
C10 C 0.59518(10) 0.47018(8) 0.59178(8) 0.0257(2) Uani 1 1 d . . . . .
H10 H 0.571401 0.523724 0.576208 0.031 Uiso 1 1 calc R U . . .
C11 C 0.53302(10) 0.39897(8) 0.63448(8) 0.0235(2) Uani 1 1 d . . . . .
H11 H 0.467599 0.405261 0.649596 0.028 Uiso 1 1 calc R U . . .
C12 C 0.56492(9) 0.31804(8) 0.65571(7) 0.01880(19) Uani 1 1 d . . . . .
C13 C 0.83588(9) 0.37891(9) 0.57108(8) 0.0270(2) Uani 1 1 d . . . . .
H13 H 0.853216 0.324453 0.599595 0.032 Uiso 1 1 calc R U . . .
C14 C 0.93096(11) 0.47623(13) 0.60874(10) 0.0425(3) Uani 1 1 d . . . . .
H14A H 0.921326 0.529209 0.576182 0.064 Uiso 1 1 calc R U . . .
H14B H 1.001097 0.467128 0.603224 0.064 Uiso 1 1 calc R U . . .
H14C H 0.931506 0.494841 0.670988 0.064 Uiso 1 1 calc R U . . .
C15 C 0.82735(11) 0.35348(11) 0.47193(10) 0.0368(3) Uani 1 1 d . . . . .
H15A H 0.767913 0.289624 0.448906 0.055 Uiso 1 1 calc R U . . .
H15B H 0.897482 0.348403 0.461160 0.055 Uiso 1 1 calc R U . . .
H15C H 0.811213 0.406152 0.442279 0.055 Uiso 1 1 calc R U . . .
C16 C 0.49537(9) 0.24368(8) 0.70466(7) 0.0215(2) Uani 1 1 d . . . . .
H16 H 0.532279 0.193401 0.716823 0.026 Uiso 1 1 calc R U . . .
C17 C 0.37988(10) 0.18808(9) 0.64856(9) 0.0302(3) Uani 1 1 d . . . . .
H17A H 0.344085 0.236358 0.631948 0.045 Uiso 1 1 calc R U . . .
H17B H 0.335707 0.142756 0.682460 0.045 Uiso 1 1 calc R U . . .
H17C H 0.385856 0.149492 0.595329 0.045 Uiso 1 1 calc R U . . .
C18 C 0.48691(13) 0.29436(11) 0.79316(9) 0.0366(3) Uani 1 1 d . . . . .
H18A H 0.561235 0.332464 0.827370 0.055 Uiso 1 1 calc R U . . .
H18B H 0.449186 0.243416 0.825922 0.055 Uiso 1 1 calc R U . . .
H18C H 0.444898 0.339598 0.782759 0.055 Uiso 1 1 calc R U . . .
C19 C 0.90498(9) 0.11898(8) 0.76605(7) 0.01895(19) Uani 1 1 d . . . . .
C20 C 1.01256(9) 0.16041(9) 0.75041(7) 0.0230(2) Uani 1 1 d . . . . .
C21 C 1.10101(10) 0.14752(9) 0.80599(8) 0.0279(2) Uani 1 1 d . . . . .
H21 H 1.173530 0.174257 0.795385 0.033 Uiso 1 1 calc R U . . .
C22 C 1.08440(10) 0.09631(9) 0.87634(8) 0.0289(2) Uani 1 1 d . . . . .
H22 H 1.145333 0.088706 0.914046 0.035 Uiso 1 1 calc R U . . .
C23 C 0.97872(10) 0.05624(9) 0.89155(8) 0.0264(2) Uani 1 1 d . . . . .
H23 H 0.967914 0.020943 0.939772 0.032 Uiso 1 1 calc R U . . .
C24 C 0.88763(9) 0.06666(8) 0.83739(7) 0.0212(2) Uani 1 1 d . . . . .
C25 C 1.03317(10) 0.21472(10) 0.67248(9) 0.0304(3) Uani 1 1 d . . . . .
H25 H 0.964464 0.228692 0.648554 0.036 Uiso 1 1 calc R U . . .
C26 C 1.12802(13) 0.31503(12) 0.69815(12) 0.0432(3) Uani 1 1 d . . . . .
H26A H 1.112591 0.356986 0.744329 0.065 Uiso 1 1 calc R U . . .
H26B H 1.134964 0.348742 0.646490 0.065 Uiso 1 1 calc R U . . .
H26C H 1.197145 0.303496 0.720054 0.065 Uiso 1 1 calc R U . . .
C27 C 1.05378(13) 0.14730(13) 0.59955(10) 0.0424(3) Uani 1 1 d . . . . .
H27A H 1.120307 0.131584 0.621408 0.064 Uiso 1 1 calc R U . . .
H27B H 1.063982 0.181888 0.548663 0.064 Uiso 1 1 calc R U . . .
H27C H 0.990234 0.085319 0.581971 0.064 Uiso 1 1 calc R U . . .
C28 C 0.77322(10) 0.02042(9) 0.85631(7) 0.0238(2) Uani 1 1 d . . . . .
H28 H 0.720244 0.040151 0.814090 0.029 Uiso 1 1 calc R U . . .
C29 C 0.73627(12) -0.09401(10) 0.84133(9) 0.0347(3) Uani 1 1 d . . . . .
H29A H 0.740404 -0.117912 0.781403 0.052 Uiso 1 1 calc R U . . .
H29B H 0.660016 -0.121568 0.849215 0.052 Uiso 1 1 calc R U . . .
H29C H 0.784775 -0.115648 0.883818 0.052 Uiso 1 1 calc R U . . .
C30 C 0.76706(12) 0.05929(10) 0.94966(8) 0.0320(3) Uani 1 1 d . . . . .
H30A H 0.819451 0.042238 0.992552 0.048 Uiso 1 1 calc R U . . .
H30B H 0.692016 0.028504 0.959139 0.048 Uiso 1 1 calc R U . . .
H30C H 0.785757 0.131992 0.956999 0.048 Uiso 1 1 calc R U . . .
C31 C 0.79915(9) 0.40139(8) 0.80515(7) 0.0219(2) Uani 1 1 d . . . . .
C32 C 0.60588(10) 0.75891(9) 0.59071(8) 0.0259(2) Uani 1 1 d . . . . .
H32A H 0.617440 0.826894 0.620411 0.031 Uiso 1 1 calc R U . . .
H32B H 0.554868 0.746673 0.533091 0.031 Uiso 1 1 calc R U . . .
C33 C 0.71433(10) 0.75042(9) 0.57745(7) 0.0261(2) Uani 1 1 d . . . . .
H33A H 0.702659 0.682784 0.546888 0.031 Uiso 1 1 calc R U . . .
H33B H 0.748012 0.799784 0.540839 0.031 Uiso 1 1 calc R U . . .
C34 C 0.89135(10) 0.76512(11) 0.65558(8) 0.0310(3) Uani 1 1 d . . . . .
H34A H 0.921818 0.807227 0.612711 0.037 Uiso 1 1 calc R U . . .
H34B H 0.886256 0.695684 0.635471 0.037 Uiso 1 1 calc R U . . .
C35 C 0.96543(10) 0.80291(10) 0.74525(8) 0.0300(3) Uani 1 1 d . . . . .
H35A H 1.041439 0.805328 0.742240 0.036 Uiso 1 1 calc R U . . .
H35B H 0.967848 0.871260 0.766410 0.036 Uiso 1 1 calc R U . . .
C36 C 0.99061(9) 0.77089(9) 0.89070(8) 0.0250(2) Uani 1 1 d . . . . .
H36A H 0.991728 0.838420 0.913203 0.030 Uiso 1 1 calc R U . . .
H36B H 1.067371 0.774485 0.889299 0.030 Uiso 1 1 calc R U . . .
C37 C 0.94410(10) 0.69895(9) 0.94998(8) 0.0259(2) Uani 1 1 d . . . . .
H37A H 0.938396 0.630564 0.925535 0.031 Uiso 1 1 calc R U . . .
H37B H 0.993220 0.717743 1.009032 0.031 Uiso 1 1 calc R U . . .
C38 C 0.79184(11) 0.64048(9) 1.01712(8) 0.0277(2) Uani 1 1 d . . . . .
H38A H 0.841868 0.662189 1.075797 0.033 Uiso 1 1 calc R U . . .
H38B H 0.783070 0.570112 0.996751 0.033 Uiso 1 1 calc R U . . .
C39 C 0.68162(11) 0.64956(10) 1.02281(8) 0.0287(2) Uani 1 1 d . . . . .
H39A H 0.654322 0.617469 1.072021 0.034 Uiso 1 1 calc R U . . .
H39B H 0.688561 0.720866 1.033833 0.034 Uiso 1 1 calc R U . . .
C40 C 0.49943(11) 0.60879(10) 0.94176(9) 0.0290(2) Uani 1 1 d . . . . .
H40A H 0.505639 0.679314 0.958024 0.035 Uiso 1 1 calc R U . . .
H40B H 0.465210 0.569997 0.985190 0.035 Uiso 1 1 calc R U . . .
C41 C 0.42954(10) 0.56787(9) 0.85113(9) 0.0279(2) Uani 1 1 d . . . . .
H41A H 0.429049 0.499531 0.832495 0.033 Uiso 1 1 calc R U . . .
H41B H 0.352556 0.564834 0.850669 0.033 Uiso 1 1 calc R U . . .
C42 C 0.40761(10) 0.60776(9) 0.70672(8) 0.0268(2) Uani 1 1 d . . . . .
H42A H 0.331042 0.602806 0.710363 0.032 Uiso 1 1 calc R U . . .
H42B H 0.406212 0.542522 0.677772 0.032 Uiso 1 1 calc R U . . .
C43 C 0.45415(10) 0.68800(9) 0.65452(8) 0.0263(2) Uani 1 1 d . . . . .
H43A H 0.404283 0.676018 0.596373 0.032 Uiso 1 1 calc R U . . .
H43B H 0.460952 0.753930 0.685887 0.032 Uiso 1 1 calc R U . . .
C50 C 0.26886(10) -0.06324(9) 0.67874(8) 0.0280(2) Uani 1 1 d . . . . .
C51 C 0.37048(10) -0.06607(9) 0.66406(8) 0.0277(2) Uani 1 1 d . . . . .
H51 H 0.375073 -0.094728 0.607907 0.033 Uiso 1 1 calc R U . . .
C52 C 0.46489(11) -0.02785(10) 0.72989(9) 0.0310(3) Uani 1 1 d . . . . .
H52 H 0.533602 -0.029852 0.718568 0.037 Uiso 1 1 calc R U . . .
C53 C 0.45896(12) 0.01341(11) 0.81245(9) 0.0364(3) Uani 1 1 d . . . . .
H53 H 0.523602 0.040345 0.857647 0.044 Uiso 1 1 calc R U . . .
C54 C 0.35813(13) 0.01501(10) 0.82845(9) 0.0367(3) Uani 1 1 d . . . . .
H54 H 0.353546 0.042318 0.885097 0.044 Uiso 1 1 calc R U . . .
C55 C 0.26396(12) -0.02291(9) 0.76244(9) 0.0322(3) Uani 1 1 d . . . . .
H55 H 0.195262 -0.021460 0.774262 0.039 Uiso 1 1 calc R U . . .
C56 C 0.16816(12) -0.09968(13) 0.60533(10) 0.0420(3) Uani 1 1 d . . . . .
H56A H 0.190833 -0.092036 0.548802 0.063 Uiso 1 1 calc R U . . .
H56B H 0.120062 -0.060461 0.613609 0.063 Uiso 1 1 calc R U . . .
H56C H 0.128000 -0.170269 0.605780 0.063 Uiso 1 1 calc R U . . .
C60 C 0.31064(11) 0.74547(9) 0.91740(9) 0.0303(3) Uani 1 1 d . . . . .
C61 C 0.26300(11) 0.72993(10) 0.82818(9) 0.0311(3) Uani 1 1 d . . . . .
H61 H 0.296870 0.774375 0.791427 0.037 Uiso 1 1 calc R U . . .
C62 C 0.16638(12) 0.65011(11) 0.79217(9) 0.0343(3) Uani 1 1 d . . . . .
H62 H 0.135067 0.640115 0.731123 0.041 Uiso 1 1 calc R U . . .
C63 C 0.11576(11) 0.58510(10) 0.84539(10) 0.0361(3) Uani 1 1 d . . . . .
H63 H 0.050604 0.529781 0.820949 0.043 Uiso 1 1 calc R U . . .
C64 C 0.16144(12) 0.60189(11) 0.93468(10) 0.0360(3) Uani 1 1 d . . . . .
H64 H 0.126288 0.558766 0.971831 0.043 Uiso 1 1 calc R U . . .
C65 C 0.25807(12) 0.68115(10) 0.97013(9) 0.0334(3) Uani 1 1 d . . . . .
H65 H 0.288645 0.691522 1.031344 0.040 Uiso 1 1 calc R U . . .
C66 C 0.41765(13) 0.82971(11) 0.95648(11) 0.0403(3) Uani 1 1 d . . . . .
H66A H 0.404514 0.893600 0.958294 0.060 Uiso 1 1 calc R U . . .
H66B H 0.472094 0.829203 0.920133 0.060 Uiso 1 1 calc R U . . .
H66C H 0.445741 0.820967 1.016342 0.060 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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
P1 C31 1.7703(12) . ?
P1 C1 1.8185(10) . ?
N1 C31 1.1631(15) . ?
N1 K1 2.8371(11) . ?
K1 O3 2.7775(9) . ?
K1 O4 2.8081(9) . ?
K1 O5 2.8733(9) . ?
K1 O6 2.9277(9) . ?
K1 O1 2.9749(8) . ?
K1 O2 2.9915(9) . ?
K1 C10 3.4637(12) . ?
K1 C37 3.5222(12) . ?
O1 C32 1.4211(14) . ?
O1 C43 1.4224(14) . ?
O2 C33 1.4183(14) . ?
O2 C34 1.4184(15) . ?
O3 C35 1.4197(15) . ?
O3 C36 1.4293(14) . ?
O4 C38 1.4249(14) . ?
O4 C37 1.4303(14) . ?
O5 C39 1.4225(15) . ?
O5 C40 1.4262(15) . ?
O6 C42 1.4229(15) . ?
O6 C41 1.4268(14) . ?
C1 C2 1.4224(14) . ?
C1 C6 1.4275(14) . ?
C2 C3 1.3998(14) . ?
C2 C7 1.4997(14) . ?
C3 C4 1.3893(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.3941(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.3922(14) . ?
C5 H5 0.9500 . ?
C6 C19 1.5001(14) . ?
C7 C12 1.4067(14) . ?
C7 C8 1.4125(14) . ?
C8 C9 1.3959(15) . ?
C8 C13 1.5198(16) . ?
C9 C10 1.3871(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.3863(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.3981(15) . ?
C11 H11 0.9500 . ?
C12 C16 1.5192(15) . ?
C13 C14 1.5259(18) . ?
C13 C15 1.5316(19) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.5299(17) . ?
C16 C18 1.5335(17) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.4083(15) . ?
C19 C20 1.4115(16) . ?
C20 C21 1.3973(16) . ?
C20 C25 1.5192(17) . ?
C21 C22 1.3849(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.3846(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.3976(15) . ?
C23 H23 0.9500 . ?
C24 C28 1.5191(16) . ?
C25 C26 1.533(2) . ?
C25 C27 1.533(2) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.5317(17) . ?
C28 C29 1.5341(17) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C33 1.5028(17) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.5036(18) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.5005(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.4998(18) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.5002(19) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.4991(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C50 C51 1.3938(17) . ?
C50 C55 1.3954(18) . ?
C50 C56 1.5047(19) . ?
C51 C52 1.3852(18) . ?
C51 H51 0.9500 . ?
C52 C53 1.3886(19) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.385(2) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C60 C65 1.3866(19) . ?
C60 C61 1.3929(19) . ?
C60 C66 1.511(2) . ?
C61 C62 1.392(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.389(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.387(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(2) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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
C31 P1 C1 104.17(5) . . ?
C31 N1 K1 161.48(10) . . ?
O3 K1 O4 60.56(2) . . ?
O3 K1 N1 83.86(3) . . ?
O4 K1 N1 78.01(3) . . ?
O3 K1 O5 120.82(3) . . ?
O4 K1 O5 60.29(3) . . ?
N1 K1 O5 86.10(3) . . ?
O3 K1 O6 150.70(3) . . ?
O4 K1 O6 110.94(3) . . ?
N1 K1 O6 123.42(3) . . ?
O5 K1 O6 57.87(2) . . ?
O3 K1 O1 112.42(2) . . ?
O4 K1 O1 145.34(2) . . ?
N1 K1 O1 136.59(3) . . ?
O5 K1 O1 114.39(3) . . ?
O6 K1 O1 56.84(2) . . ?
O3 K1 O2 57.72(2) . . ?
O4 K1 O2 110.79(3) . . ?
N1 K1 O2 121.31(3) . . ?
O5 K1 O2 150.23(3) . . ?
O6 K1 O2 107.55(2) . . ?
O1 K1 O2 54.90(2) . . ?
O3 K1 C10 110.49(3) . . ?
O4 K1 C10 152.55(3) . . ?
N1 K1 C10 75.14(3) . . ?
O5 K1 C10 122.65(3) . . ?
O6 K1 C10 88.81(3) . . ?
O1 K1 C10 61.52(3) . . ?
O2 K1 C10 79.15(3) . . ?
O3 K1 C37 42.49(3) . . ?
O4 K1 C37 22.73(3) . . ?
N1 K1 C37 66.67(3) . . ?
O5 K1 C37 80.35(3) . . ?
O6 K1 C37 133.66(3) . . ?
O1 K1 C37 150.20(3) . . ?
O2 K1 C37 99.06(3) . . ?
C10 K1 C37 133.87(3) . . ?
C32 O1 C43 111.18(9) . . ?
C32 O1 K1 122.01(6) . . ?
C43 O1 K1 118.12(6) . . ?
C33 O2 C34 112.72(9) . . ?
C33 O2 K1 115.77(6) . . ?
C34 O2 K1 107.42(7) . . ?
C35 O3 C36 110.99(9) . . ?
C35 O3 K1 123.11(7) . . ?
C36 O3 K1 117.78(7) . . ?
C38 O4 C37 111.02(9) . . ?
C38 O4 K1 109.93(7) . . ?
C37 O4 K1 107.94(6) . . ?
C39 O5 C40 111.98(9) . . ?
C39 O5 K1 114.24(7) . . ?
C40 O5 K1 119.30(7) . . ?
C42 O6 C41 112.54(9) . . ?
C42 O6 K1 111.68(7) . . ?
C41 O6 K1 110.06(6) . . ?
C2 C1 C6 116.51(9) . . ?
C2 C1 P1 129.68(8) . . ?
C6 C1 P1 113.78(7) . . ?
C3 C2 C1 120.25(9) . . ?
C3 C2 C7 115.53(9) . . ?
C1 C2 C7 124.09(9) . . ?
C4 C3 C2 122.15(10) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 118.26(10) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 120.95(10) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 121.59(9) . . ?
C5 C6 C19 117.30(9) . . ?
C1 C6 C19 121.11(9) . . ?
C12 C7 C8 120.13(9) . . ?
C12 C7 C2 120.89(9) . . ?
C8 C7 C2 118.78(9) . . ?
C9 C8 C7 118.80(10) . . ?
C9 C8 C13 119.69(10) . . ?
C7 C8 C13 121.50(9) . . ?
C10 C9 C8 121.35(10) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 119.44(10) . . ?
C11 C10 K1 90.05(7) . . ?
C9 C10 K1 100.05(7) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
K1 C10 H10 80.0 . . ?
C10 C11 C12 121.16(11) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 119.04(10) . . ?
C11 C12 C16 118.96(10) . . ?
C7 C12 C16 121.98(9) . . ?
C8 C13 C14 111.49(11) . . ?
C8 C13 C15 111.90(10) . . ?
C14 C13 C15 110.20(11) . . ?
C8 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 111.05(9) . . ?
C12 C16 C18 111.72(10) . . ?
C17 C16 C18 110.13(10) . . ?
C12 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C18 C16 H16 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 120.30(10) . . ?
C24 C19 C6 119.91(10) . . ?
C20 C19 C6 119.72(9) . . ?
C21 C20 C19 119.00(11) . . ?
C21 C20 C25 119.59(11) . . ?
C19 C20 C25 121.36(10) . . ?
C22 C21 C20 120.90(11) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 119.80(11) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 121.33(11) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C19 118.66(11) . . ?
C23 C24 C28 119.30(10) . . ?
C19 C24 C28 122.03(10) . . ?
C20 C25 C26 112.73(11) . . ?
C20 C25 C27 110.05(11) . . ?
C26 C25 C27 111.01(12) . . ?
C20 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C30 111.85(10) . . ?
C24 C28 C29 111.50(10) . . ?
C30 C28 C29 110.28(10) . . ?
C24 C28 H28 107.7 . . ?
C30 C28 H28 107.7 . . ?
C29 C28 H28 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 P1 168.57(10) . . ?
O1 C32 C33 108.51(9) . . ?
O1 C32 H32A 110.0 . . ?
C33 C32 H32A 110.0 . . ?
O1 C32 H32B 110.0 . . ?
C33 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
O2 C33 C32 108.36(9) . . ?
O2 C33 H33A 110.0 . . ?
C32 C33 H33A 110.0 . . ?
O2 C33 H33B 110.0 . . ?
C32 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
O2 C34 C35 108.41(10) . . ?
O2 C34 H34A 110.0 . . ?
C35 C34 H34A 110.0 . . ?
O2 C34 H34B 110.0 . . ?
C35 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
O3 C35 C34 108.76(10) . . ?
O3 C35 H35A 109.9 . . ?
C34 C35 H35A 109.9 . . ?
O3 C35 H35B 109.9 . . ?
C34 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
O3 C36 C37 109.03(9) . . ?
O3 C36 H36A 109.9 . . ?
C37 C36 H36A 109.9 . . ?
O3 C36 H36B 109.9 . . ?
C37 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
O4 C37 C36 108.40(9) . . ?
O4 C37 K1 49.33(5) . . ?
C36 C37 K1 83.48(6) . . ?
O4 C37 H37A 110.0 . . ?
C36 C37 H37A 110.0 . . ?
K1 C37 H37A 80.3 . . ?
O4 C37 H37B 110.0 . . ?
C36 C37 H37B 110.0 . . ?
K1 C37 H37B 159.1 . . ?
H37A C37 H37B 108.4 . . ?
O4 C38 C39 108.24(10) . . ?
O4 C38 H38A 110.1 . . ?
C39 C38 H38A 110.1 . . ?
O4 C38 H38B 110.1 . . ?
C39 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
O5 C39 C38 108.64(10) . . ?
O5 C39 H39A 110.0 . . ?
C38 C39 H39A 110.0 . . ?
O5 C39 H39B 110.0 . . ?
C38 C39 H39B 110.0 . . ?
H39A C39 H39B 108.3 . . ?
O5 C40 C41 108.40(10) . . ?
O5 C40 H40A 110.0 . . ?
C41 C40 H40A 110.0 . . ?
O5 C40 H40B 110.0 . . ?
C41 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
O6 C41 C40 107.88(10) . . ?
O6 C41 H41A 110.1 . . ?
C40 C41 H41A 110.1 . . ?
O6 C41 H41B 110.1 . . ?
C40 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
O6 C42 C43 108.38(10) . . ?
O6 C42 H42A 110.0 . . ?
C43 C42 H42A 110.0 . . ?
O6 C42 H42B 110.0 . . ?
C43 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
O1 C43 C42 108.76(9) . . ?
O1 C43 H43A 109.9 . . ?
C42 C43 H43A 109.9 . . ?
O1 C43 H43B 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C51 C50 C55 118.21(12) . . ?
C51 C50 C56 120.71(12) . . ?
C55 C50 C56 121.05(12) . . ?
C52 C51 C50 121.18(12) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C51 C52 C53 119.91(12) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 119.53(13) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C54 C53 120.45(12) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C50 120.71(12) . . ?
C54 C55 H55 119.6 . . ?
C50 C55 H55 119.6 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C65 C60 C61 118.49(13) . . ?
C65 C60 C66 120.26(13) . . ?
C61 C60 C66 121.25(13) . . ?
C62 C61 C60 120.85(12) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C63 C62 C61 120.06(13) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C62 119.21(13) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
C65 C64 C63 120.49(13) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C60 C65 C64 120.87(13) . . ?
C60 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
C60 C66 H66A 109.5 . . ?
C60 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C60 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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
C31 P1 C1 C2 7.33(11) . . . . ?
C31 P1 C1 C6 -174.86(8) . . . . ?
C6 C1 C2 C3 6.11(14) . . . . ?
P1 C1 C2 C3 -176.12(8) . . . . ?
C6 C1 C2 C7 -169.55(9) . . . . ?
P1 C1 C2 C7 8.22(15) . . . . ?
C1 C2 C3 C4 -3.28(15) . . . . ?
C7 C2 C3 C4 172.74(10) . . . . ?
C2 C3 C4 C5 -1.39(16) . . . . ?
C3 C4 C5 C6 2.95(16) . . . . ?
C4 C5 C6 C1 0.14(16) . . . . ?
C4 C5 C6 C19 -178.74(10) . . . . ?
C2 C1 C6 C5 -4.64(14) . . . . ?
P1 C1 C6 C5 177.25(8) . . . . ?
C2 C1 C6 C19 174.21(9) . . . . ?
P1 C1 C6 C19 -3.91(12) . . . . ?
C3 C2 C7 C12 77.71(12) . . . . ?
C1 C2 C7 C12 -106.44(12) . . . . ?
C3 C2 C7 C8 -97.26(12) . . . . ?
C1 C2 C7 C8 78.58(13) . . . . ?
C12 C7 C8 C9 -2.62(16) . . . . ?
C2 C7 C8 C9 172.39(10) . . . . ?
C12 C7 C8 C13 176.74(10) . . . . ?
C2 C7 C8 C13 -8.24(15) . . . . ?
C7 C8 C9 C10 0.62(17) . . . . ?
C13 C8 C9 C10 -178.76(11) . . . . ?
C8 C9 C10 C11 1.60(18) . . . . ?
C8 C9 C10 K1 97.41(11) . . . . ?
C9 C10 C11 C12 -1.85(17) . . . . ?
K1 C10 C11 C12 -103.44(10) . . . . ?
C10 C11 C12 C7 -0.14(16) . . . . ?
C10 C11 C12 C16 178.40(10) . . . . ?
C8 C7 C12 C11 2.39(15) . . . . ?
C2 C7 C12 C11 -172.52(10) . . . . ?
C8 C7 C12 C16 -176.11(10) . . . . ?
C2 C7 C12 C16 8.99(15) . . . . ?
C9 C8 C13 C14 52.31(15) . . . . ?
C7 C8 C13 C14 -127.05(12) . . . . ?
C9 C8 C13 C15 -71.63(14) . . . . ?
C7 C8 C13 C15 109.01(12) . . . . ?
C11 C12 C16 C17 64.72(13) . . . . ?
C7 C12 C16 C17 -116.79(11) . . . . ?
C11 C12 C16 C18 -58.67(14) . . . . ?
C7 C12 C16 C18 119.83(12) . . . . ?
C5 C6 C19 C24 -81.48(12) . . . . ?
C1 C6 C19 C24 99.62(12) . . . . ?
C5 C6 C19 C20 95.62(12) . . . . ?
C1 C6 C19 C20 -83.28(13) . . . . ?
C24 C19 C20 C21 0.84(16) . . . . ?
C6 C19 C20 C21 -176.24(10) . . . . ?
C24 C19 C20 C25 178.30(10) . . . . ?
C6 C19 C20 C25 1.21(16) . . . . ?
C19 C20 C21 C22 -0.99(18) . . . . ?
C25 C20 C21 C22 -178.49(11) . . . . ?
C20 C21 C22 C23 0.71(18) . . . . ?
C21 C22 C23 C24 -0.28(18) . . . . ?
C22 C23 C24 C19 0.15(17) . . . . ?
C22 C23 C24 C28 179.40(11) . . . . ?
C20 C19 C24 C23 -0.43(16) . . . . ?
C6 C19 C24 C23 176.65(10) . . . . ?
C20 C19 C24 C28 -179.66(10) . . . . ?
C6 C19 C24 C28 -2.58(15) . . . . ?
C21 C20 C25 C26 -50.11(16) . . . . ?
C19 C20 C25 C26 132.45(12) . . . . ?
C21 C20 C25 C27 74.42(15) . . . . ?
C19 C20 C25 C27 -103.02(13) . . . . ?
C23 C24 C28 C30 57.52(14) . . . . ?
C19 C24 C28 C30 -123.26(11) . . . . ?
C23 C24 C28 C29 -66.50(14) . . . . ?
C19 C24 C28 C29 112.73(12) . . . . ?
K1 N1 C31 P1 137.9(4) . . . . ?
C1 P1 C31 N1 176.4(6) . . . . ?
C43 O1 C32 C33 -177.09(9) . . . . ?
K1 O1 C32 C33 35.96(11) . . . . ?
C34 O2 C33 C32 -178.30(10) . . . . ?
K1 O2 C33 C32 57.47(10) . . . . ?
O1 C32 C33 O2 -59.78(12) . . . . ?
C33 O2 C34 C35 170.08(10) . . . . ?
K1 O2 C34 C35 -61.21(11) . . . . ?
C36 O3 C35 C34 -179.46(10) . . . . ?
K1 O3 C35 C34 -31.67(13) . . . . ?
O2 C34 C35 O3 63.23(14) . . . . ?
C35 O3 C36 C37 -179.18(10) . . . . ?
K1 O3 C36 C37 31.12(11) . . . . ?
C38 O4 C37 C36 -175.78(9) . . . . ?
K1 O4 C37 C36 63.68(9) . . . . ?
C38 O4 C37 K1 120.55(9) . . . . ?
O3 C36 C37 O4 -64.46(12) . . . . ?
O3 C36 C37 K1 -21.28(8) . . . . ?
C37 O4 C38 C39 178.31(9) . . . . ?
K1 O4 C38 C39 -62.32(10) . . . . ?
C40 O5 C39 C38 -179.14(10) . . . . ?
K1 O5 C39 C38 -39.63(11) . . . . ?
O4 C38 C39 O5 69.71(12) . . . . ?
C39 O5 C40 C41 173.39(10) . . . . ?
K1 O5 C40 C41 36.15(12) . . . . ?
C42 O6 C41 C40 -172.53(9) . . . . ?
K1 O6 C41 C40 62.21(10) . . . . ?
O5 C40 C41 O6 -65.91(12) . . . . ?
C41 O6 C42 C43 171.90(9) . . . . ?
K1 O6 C42 C43 -63.73(10) . . . . ?
C32 O1 C43 C42 177.40(9) . . . . ?
K1 O1 C43 C42 -34.22(11) . . . . ?
O6 C42 C43 O1 65.15(12) . . . . ?
C55 C50 C51 C52 -1.51(18) . . . . ?
C56 C50 C51 C52 176.52(12) . . . . ?
C50 C51 C52 C53 0.57(19) . . . . ?
C51 C52 C53 C54 0.6(2) . . . . ?
C52 C53 C54 C55 -0.9(2) . . . . ?
C53 C54 C55 C50 -0.1(2) . . . . ?
C51 C50 C55 C54 1.27(18) . . . . ?
C56 C50 C55 C54 -176.76(13) . . . . ?
C65 C60 C61 C62 -1.69(18) . . . . ?
C66 C60 C61 C62 177.81(12) . . . . ?
C60 C61 C62 C63 0.45(19) . . . . ?
C61 C62 C63 C64 1.21(19) . . . . ?
C62 C63 C64 C65 -1.61(19) . . . . ?
C61 C60 C65 C64 1.29(18) . . . . ?
C66 C60 C65 C64 -178.21(12) . . . . ?
C63 C64 C65 C60 0.35(19) . . . . ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_ax2817_cmpd_3O2
_database_code_depnum_ccdc_archive 'CCDC 2427596'
loop_
_audit_author_name
_audit_author_address
'Fabian Dankert'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2025-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H61 N Na O8 P, 2(C7 H8)'
_chemical_formula_sum            'C57 H77 N Na O8 P'
_chemical_formula_weight         958.15
_chemical_melting_point          ?
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'
Na Na 0.0362 0.0249 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4814(6)
_cell_length_b                   20.0122(12)
_cell_length_c                   26.3567(15)
_cell_angle_alpha                91.519(2)
_cell_angle_beta                 99.269(2)
_cell_angle_gamma                99.707(2)
_cell_volume                     5370.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9660
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            278986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.758
_diffrn_reflns_theta_min         1.034
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19778
_reflns_number_total             27880
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1565
_refine_ls_number_reflns         27880
_refine_ls_number_restraints     282
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)²+2.7782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1472
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C31, N1A}
{N1, C31A}
{N2, C74A}
{C74, N2A}
3. Restrained distances
 C121-C119 \\sim C121-C117
 with sigma of 0.002
 N1-C31 \\sim N1A-C31A
 with sigma of 0.02
 C67-C109 \\sim C71-C67
 with sigma of 0.002
 C73-C109 \\sim C71-C110 \\sim C111-C109 \\sim C72-C71
 with sigma of 0.002
 C87-C1F \\sim C89-C88
 with sigma of 0.002
 C1F-C1E \\sim C1F-C1D
 with sigma of 0.002
4. Rigid bond restraints
 C143, C138, C137, C142, C141, C140, C139
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C1A, C1B, C1C, C1D, C1E, C87, C1F, C121, C115, C116, C120, C117, C119, C118
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C1F, C1A, C1B, C1C, C1D, C1E, C87, C120, C115, C116, C117, C119, C118, C121,
 C107, C108, C89, C97, C88, C99, C98
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C71, C72, C110, C73, C109, C111
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Uiso/Uaniso restraints and constraints
Uanis(C121) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C116) \\sim Ueq,
Uanis(C120) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C119) \\sim Ueq,
Uanis(C118) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1C)
\\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C87) \\sim Ueq,
Uanis(C1F) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C143) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C138) \\sim Ueq,
Uanis(C139) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C142) \\sim Ueq,
Uanis(C141) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C115) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C117) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C118) \\sim Ueq,
Uanis(C121) \\sim Ueq, Uanis(C1F) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B)
\\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq,
Uanis(C87) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C107)
\\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C99) \\sim Ueq,
Uanis(C98) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C89) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C88)
\\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C98) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C111) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C109)
\\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C110) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C74) = Uanis(N2A)
Uanis(N2) = Uanis(C74A)
Uanis(N1) = Uanis(C31A)
Uanis(N1A) = Uanis(C31)
Uanis(C31A) = Uanis(N1)
6. Others
 1*[Sof(C115)+Sof(H115)+Sof(C116)+Sof(H116)+Sof(C117)+Sof(H117)+Sof(C118)+
 Sof(C119)+Sof(H119)+Sof(C120)+Sof(H120)+Sof(C121)+Sof(H12A)+Sof(H12B)+
 Sof(H12C)]+1*[Sof(C1A)+Sof(H1A)+Sof(C1B)+Sof(H1B)+Sof(C1D)+Sof(H1D)+Sof(C87)+
 Sof(C1E)+Sof(H1E)+Sof(C1C)+Sof(H1C)+Sof(C1F)+Sof(H1FA)+Sof(H1FB)+Sof(H1FC)]+1*
 [Sof(C108)+Sof(H108)+Sof(C89)+Sof(C97)+Sof(H97)+Sof(C98)+Sof(H98)+Sof(C99)+
 Sof(H99)+Sof(C107)+Sof(H107)+Sof(C88)+Sof(H88A)+Sof(H88B)+Sof(H88C)]=1 with
 esd of 0.00001
 Sof(C139)=Sof(H139)=Sof(C138)=Sof(H138)=Sof(C137)=Sof(C142)=Sof(H142)=
 Sof(C141)=Sof(H141)=Sof(C140)=Sof(H140)=Sof(C143)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=1-FVAR(1)
 Sof(C130)=Sof(C131)=Sof(H131)=Sof(C132)=Sof(H132)=Sof(C133)=Sof(H133)=
 Sof(C134)=Sof(H134)=Sof(C135)=Sof(H135)=Sof(C136)=Sof(H13A)=Sof(H13B)=
 Sof(H13C)=FVAR(1)
 Sof(C115)=Sof(H115)=Sof(C116)=Sof(H116)=Sof(C117)=Sof(H117)=Sof(C118)=
 Sof(C119)=Sof(H119)=Sof(C120)=Sof(H120)=Sof(C121)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=FVAR(2)
 Sof(C1A)=Sof(H1A)=Sof(C1B)=Sof(H1B)=Sof(C1D)=Sof(H1D)=Sof(C87)=Sof(C1E)=
 Sof(H1E)=Sof(C1C)=Sof(H1C)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=FVAR(3)
 Sof(C108)=Sof(H108)=Sof(C89)=Sof(C97)=Sof(H97)=Sof(C98)=Sof(H98)=Sof(C99)=
 Sof(H99)=Sof(C107)=Sof(H107)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=FVAR(4)
 Sof(C71)=Sof(H71)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C110)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=1-FVAR(5)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C109)=Sof(H109)=Sof(C111)=
 Sof(H11D)=Sof(H11E)=Sof(H11F)=FVAR(5)
 Sof(N1A)=Sof(C31A)=1-FVAR(6)
 Sof(N1)=Sof(C31)=FVAR(6)
 Sof(N2A)=Sof(C74A)=1-FVAR(7)
 Sof(N2)=Sof(C74)=FVAR(7)
7.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28), C56(H56), C59(H59), C68(H68),
 C71(H71), C109(H109)
7.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C75(H75A,H75B), C76(H76A,H76B),
  C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,
 H81B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B),
 C86(H86A,H86B)
7.c Me refined with riding coordinates:
 C96(H96A,H96B,H96C)
7.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C21(H21), C22(H22),
 C23(H23), C46(H46), C47(H47), C48(H48), C52(H52), C53(H53), C54(H54), C64(H64),
  C65(H65), C66(H66), C91(H91), C92(H92), C93(H93), C94(H94), C95(H95),
 C101(H101), C102(H102), C103(H103), C104(H104), C105(H105), C115(H115),
 C116(H116), C117(H117), C119(H119), C120(H120), C131(H131), C132(H132),
 C133(H133), C134(H134), C135(H135), C139(H139), C138(H138), C142(H142),
 C141(H141), C140(H140), C1A(H1A), C1B(H1B), C1D(H1D), C1E(H1E), C1C(H1C),
 C108(H108), C97(H97), C98(H98), C99(H99), C107(H107)
7.e Fitted hexagon refined as free rotating group:
 C115(C116,C117,C118,C119,C120), C130(C131,C132,C133,C134,C135), C139(C138,
 C137,C142,C141,C140), C1A(C1B,C1D,C87,C1E,C1C), C108(C89,C97,C98,C99,C107)
7.f Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C),
 C61(H61A,H61B,H61C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,H72B,
 H72C), C106(H10A,H10B,H10C), C121(H12A,H12B,H12C), C136(H13A,H13B,H13C),
 C143(H14D,H14E,H14F), C1F(H1FA,H1FB,H1FC), C88(H88A,H88B,H88C), C110(H11A,H11B,
 H11C), C73(H73A,H73B,H73C), C111(H11D,H11E,H11F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.09793(4) 0.29953(2) 0.61166(2) 0.02387(9) Uani 1 1 d . . . . .
Na1 Na 0.16275(8) 0.36003(4) 0.72917(3) 0.04145(18) Uani 1 1 d . . . . .
N1 N -0.18952(18) 0.25953(11) 0.58548(8) 0.0486(6) Uani 0.450(19) 1 d D . P A 8
O1 O 0.13843(12) 0.28008(7) 0.66465(4) 0.0338(3) Uani 1 1 d . . . . .
O2 O 0.11758(14) 0.37114(6) 0.59911(5) 0.0406(3) Uani 1 1 d . . . . .
O3 O -0.08767(13) 0.34902(8) 0.70100(6) 0.0475(3) Uani 1 1 d . . . . .
O4 O -0.01494(18) 0.26113(8) 0.77324(6) 0.0576(4) Uani 1 1 d . . . . .
O5 O 0.25511(18) 0.28773(8) 0.81264(6) 0.0586(4) Uani 1 1 d . . . . .
O6 O 0.39815(14) 0.40745(8) 0.78988(6) 0.0480(3) Uani 1 1 d . . . . .
O7 O 0.31277(15) 0.46176(8) 0.69970(6) 0.0518(4) Uani 1 1 d . . . . .
O8 O 0.05251(19) 0.48096(9) 0.70861(7) 0.0625(4) Uani 1 1 d . . . . .
C1 C 0.14590(14) 0.24534(8) 0.56424(6) 0.0212(3) Uani 1 1 d . . . . .
C2 C 0.14834(14) 0.17609(8) 0.57246(6) 0.0227(3) Uani 1 1 d . . . . .
C3 C 0.17234(16) 0.13442(8) 0.53313(6) 0.0276(3) Uani 1 1 d . . . . .
H3 H 0.172326 0.087632 0.538362 0.031(5) Uiso 1 1 calc R . . . .
C4 C 0.19617(17) 0.15983(9) 0.48668(6) 0.0308(4) Uani 1 1 d . . . . .
H4 H 0.209314 0.130418 0.459841 0.044(6) Uiso 1 1 calc R . . . .
C5 C 0.20075(16) 0.22807(8) 0.47950(6) 0.0275(3) Uani 1 1 d . . . . .
H5 H 0.220931 0.245710 0.448066 0.028(5) Uiso 1 1 calc R . . . .
C6 C 0.17631(14) 0.27175(8) 0.51750(6) 0.0222(3) Uani 1 1 d . . . . .
C7 C 0.13675(15) 0.14264(8) 0.62227(6) 0.0239(3) Uani 1 1 d . . . . .
C8 C 0.02139(16) 0.09832(8) 0.62784(6) 0.0264(3) Uani 1 1 d . . . . .
C9 C 0.02171(18) 0.06085(9) 0.67177(7) 0.0341(4) Uani 1 1 d . . . . .
H9 H -0.055637 0.030839 0.676275 0.040(5) Uiso 1 1 calc R . . . .
C10 C 0.1327(2) 0.06684(9) 0.70867(7) 0.0384(4) Uani 1 1 d . . . . .
H10 H 0.131975 0.040227 0.737968 0.042(6) Uiso 1 1 calc R . . . .
C11 C 0.24554(18) 0.11144(9) 0.70331(7) 0.0348(4) Uani 1 1 d . . . . .
H11 H 0.321155 0.115440 0.729234 0.039(5) Uiso 1 1 calc R . . . .
C12 C 0.24961(16) 0.15032(8) 0.66063(6) 0.0274(3) Uani 1 1 d . . . . .
C13 C -0.10171(16) 0.08914(9) 0.58711(6) 0.0292(3) Uani 1 1 d . . . . .
H13 H -0.091175 0.126820 0.563121 0.028(5) Uiso 1 1 calc R . . . .
C14 C -0.1198(2) 0.02183(10) 0.55565(8) 0.0408(4) Uani 1 1 d . . . . .
H14A H -0.042781 0.020630 0.539182 0.053(7) Uiso 1 1 calc R . . . .
H14B H -0.198389 0.017652 0.529174 0.055(7) Uiso 1 1 calc R . . . .
H14C H -0.129977 -0.015905 0.578458 0.053(6) Uiso 1 1 calc R . . . .
C15 C -0.22487(18) 0.09231(10) 0.61033(8) 0.0389(4) Uani 1 1 d . . . . .
H15A H -0.243780 0.052357 0.630378 0.056(7) Uiso 1 1 calc R . . . .
H15B H -0.299197 0.093076 0.582672 0.052(6) Uiso 1 1 calc R . . . .
H15C H -0.210777 0.133542 0.632883 0.050(6) Uiso 1 1 calc R . . . .
C16 C 0.37420(16) 0.19917(9) 0.65548(7) 0.0315(4) Uani 1 1 d . . . . .
H16 H 0.348035 0.234314 0.631567 0.033(5) Uiso 1 1 calc R . . . .
C17 C 0.44204(19) 0.23619(11) 0.70644(8) 0.0456(5) Uani 1 1 d . . . . .
H17A H 0.378075 0.256093 0.722520 0.062(7) Uiso 1 1 calc R . . . .
H17B H 0.512566 0.272281 0.700207 0.060(7) Uiso 1 1 calc R . . . .
H17C H 0.479125 0.204017 0.729374 0.062(7) Uiso 1 1 calc R . . . .
C18 C 0.4695(2) 0.16338(12) 0.63124(9) 0.0474(5) Uani 1 1 d . . . . .
H18A H 0.496257 0.127965 0.653485 0.050(6) Uiso 1 1 calc R . . . .
H18B H 0.547166 0.196491 0.627362 0.063(7) Uiso 1 1 calc R . . . .
H18C H 0.426205 0.142756 0.597367 0.054(7) Uiso 1 1 calc R . . . .
C19 C 0.19056(15) 0.34540(8) 0.50558(6) 0.0246(3) Uani 1 1 d . . . . .
C20 C 0.08767(16) 0.36911(8) 0.47475(6) 0.0279(3) Uani 1 1 d . . . . .
C21 C 0.10715(19) 0.43637(9) 0.46094(8) 0.0382(4) Uani 1 1 d . . . . .
H21 H 0.037812 0.453128 0.440235 0.043(6) Uiso 1 1 calc R . . . .
C22 C 0.2254(2) 0.47879(10) 0.47687(9) 0.0450(5) Uani 1 1 d . . . . .
H22 H 0.238123 0.524145 0.466376 0.053(6) Uiso 1 1 calc R . . . .
C23 C 0.3256(2) 0.45543(9) 0.50813(8) 0.0404(4) Uani 1 1 d . . . . .
H23 H 0.406407 0.485336 0.519351 0.046(6) Uiso 1 1 calc R . . . .
C24 C 0.31055(17) 0.38895(9) 0.52352(7) 0.0306(3) Uani 1 1 d . . . . .
C25 C -0.04465(17) 0.32418(9) 0.45770(7) 0.0333(4) Uani 1 1 d . . . . .
H25 H -0.044329 0.281836 0.476994 0.034(5) Uiso 1 1 calc R . . . .
C26 C -0.0658(2) 0.30313(13) 0.40060(8) 0.0535(6) Uani 1 1 d . . . . .
H26A H -0.065302 0.343582 0.380424 0.064(7) Uiso 1 1 calc R . . . .
H26B H -0.150536 0.272710 0.390990 0.077(8) Uiso 1 1 calc R . . . .
H26C H 0.004770 0.279556 0.393643 0.064(8) Uiso 1 1 calc R . . . .
C27 C -0.1567(2) 0.35684(13) 0.47124(10) 0.0549(6) Uani 1 1 d . . . . .
H27A H -0.139464 0.370292 0.508069 0.082(9) Uiso 1 1 calc R . . . .
H27B H -0.239123 0.324239 0.463155 0.062(7) Uiso 1 1 calc R . . . .
H27C H -0.163745 0.397028 0.451228 0.067(8) Uiso 1 1 calc R . . . .
C28 C 0.42052(17) 0.36500(10) 0.55915(7) 0.0376(4) Uani 1 1 d . . . . .
H28 H 0.380484 0.323946 0.575592 0.047(6) Uiso 1 1 calc R . . . .
C29 C 0.5224(2) 0.34385(12) 0.53015(9) 0.0484(5) Uani 1 1 d . . . . .
H29A H 0.480343 0.306944 0.504636 0.056(7) Uiso 1 1 calc R . . . .
H29B H 0.590892 0.328243 0.554438 0.053(6) Uiso 1 1 calc R . . . .
H29C H 0.561881 0.382695 0.512639 0.066(8) Uiso 1 1 calc R . . . .
C30 C 0.4864(2) 0.41802(15) 0.60241(9) 0.0626(7) Uani 1 1 d . . . . .
H30A H 0.536573 0.456638 0.588010 0.091(10) Uiso 1 1 calc R . . . .
H30B H 0.545787 0.397756 0.627659 0.072(8) Uiso 1 1 calc R . . . .
H30C H 0.419171 0.433640 0.619279 0.074(8) Uiso 1 1 calc R . . . .
C31 C -0.07609(15) 0.27179(8) 0.59636(6) 0.0330(4) Uani 0.450(19) 1 d D . P A 8
C32 C -0.1804(2) 0.29418(15) 0.71289(10) 0.0658(8) Uani 1 1 d . . . . .
H32A H -0.248395 0.279137 0.682255 0.084(9) Uiso 1 1 calc R . . . .
H32B H -0.224009 0.308685 0.740887 0.073(8) Uiso 1 1 calc R . . . .
C33 C -0.1111(3) 0.23739(13) 0.72930(10) 0.0673(8) Uani 1 1 d . . . . .
H33A H -0.174331 0.198470 0.737865 0.076(8) Uiso 1 1 calc R . . . .
H33B H -0.068716 0.222227 0.701148 0.061(7) Uiso 1 1 calc R . . . .
C34 C 0.0579(3) 0.21113(12) 0.79329(13) 0.0740(9) Uani 1 1 d . . . . .
H34A H 0.097262 0.191598 0.765892 0.065(7) Uiso 1 1 calc R . . . .
H34B H -0.000440 0.173999 0.806670 0.093(10) Uiso 1 1 calc R . . . .
C35 C 0.1620(3) 0.24434(15) 0.83520(11) 0.0736(9) Uani 1 1 d . . . . .
H35A H 0.124160 0.270775 0.859457 0.083(9) Uiso 1 1 calc R . . . .
H35B H 0.204117 0.209790 0.854445 0.093(10) Uiso 1 1 calc R . . . .
C36 C 0.3512(3) 0.32771(15) 0.85075(9) 0.0722(8) Uani 1 1 d . . . . .
H36A H 0.388953 0.298377 0.876673 0.087(9) Uiso 1 1 calc R . . . .
H36B H 0.311167 0.360983 0.868516 0.077(9) Uiso 1 1 calc R . . . .
C37 C 0.4548(3) 0.36332(14) 0.82416(10) 0.0651(7) Uani 1 1 d . . . . .
H37A H 0.526872 0.389541 0.849594 0.077(8) Uiso 1 1 calc R . . . .
H37B H 0.491453 0.330002 0.804928 0.057(7) Uiso 1 1 calc R . . . .
C38 C 0.4884(2) 0.44005(13) 0.75974(10) 0.0566(6) Uani 1 1 d . . . . .
H38A H 0.506994 0.406764 0.734685 0.071(8) Uiso 1 1 calc R . . . .
H38B H 0.571993 0.460150 0.782145 0.062(7) Uiso 1 1 calc R . . . .
C39 C 0.4294(2) 0.49365(12) 0.73241(9) 0.0564(6) Uani 1 1 d . . . . .
H39A H 0.408875 0.526422 0.757382 0.049(6) Uiso 1 1 calc R . . . .
H39B H 0.491264 0.518492 0.711839 0.067(8) Uiso 1 1 calc R . . . .
C40 C 0.1585(3) 0.53410(12) 0.69847(11) 0.0720(8) Uani 1 1 d . . . . .
H40A H 0.119791 0.569138 0.678474 0.127(14) Uiso 1 1 calc R . . . .
H40B H 0.207447 0.556098 0.731628 0.068(8) Uiso 1 1 calc R . . . .
C41 C 0.2491(3) 0.50793(13) 0.67022(11) 0.0658(7) Uani 1 1 d . . . . .
H41A H 0.200657 0.484880 0.637336 0.086(10) Uiso 1 1 calc R . . . .
H41B H 0.315131 0.545931 0.662177 0.108(11) Uiso 1 1 calc R . . . .
C42 C -0.0404(3) 0.45621(13) 0.66545(10) 0.0646(7) Uani 1 1 d . . . . .
H42A H 0.002134 0.435192 0.639749 0.074(8) Uiso 1 1 calc R . . . .
H42B H -0.079299 0.494006 0.649524 0.079(9) Uiso 1 1 calc R . . . .
C43 C -0.1464(2) 0.40430(15) 0.68116(10) 0.0665(8) Uani 1 1 d . . . . .
H43A H -0.187048 0.424620 0.707802 0.065(7) Uiso 1 1 calc R . . . .
H43B H -0.215524 0.388211 0.651083 0.096(10) Uiso 1 1 calc R . . . .
P2 P 0.70328(4) 0.80344(2) 0.84103(2) 0.02365(9) Uani 1 1 d . . . . .
Na2 Na 0.57873(7) 0.66411(3) 0.75830(3) 0.03385(16) Uani 1 1 d . . . . .
N2 N 0.45624(18) 0.85626(11) 0.83860(8) 0.0474(5) Uani 0.428(19) 1 d . . P B 10
O9 O 0.71275(12) 0.76603(6) 0.88840(5) 0.0378(3) Uani 1 1 d . . . . .
O10 O 0.69405(11) 0.76760(6) 0.79038(5) 0.0298(2) Uani 1 1 d . . . . .
O11 O 0.43889(14) 0.69559(7) 0.67347(5) 0.0445(3) Uani 1 1 d . . . . .
O12 O 0.59419(17) 0.60388(8) 0.65016(6) 0.0579(4) Uani 1 1 d . . . . .
O13 O 0.76692(14) 0.61307(7) 0.74346(6) 0.0480(4) Uani 1 1 d . . . . .
O14 O 0.66203(13) 0.58681(7) 0.83158(5) 0.0417(3) Uani 1 1 d . . . . .
O15 O 0.40047(14) 0.59981(7) 0.83729(5) 0.0412(3) Uani 1 1 d . . . . .
O16 O 0.38039(11) 0.70467(7) 0.77065(5) 0.0356(3) Uani 1 1 d . . . . .
C44 C 0.81768(14) 0.88397(8) 0.84882(6) 0.0219(3) Uani 1 1 d . . . . .
C45 C 0.83549(15) 0.92453(8) 0.80642(6) 0.0242(3) Uani 1 1 d . . . . .
C46 C 0.91286(17) 0.98902(8) 0.81477(7) 0.0304(3) Uani 1 1 d . . . . .
H46 H 0.925652 1.015807 0.786184 0.034(5) Uiso 1 1 calc R . . . .
C47 C 0.97105(17) 1.01468(9) 0.86354(7) 0.0339(4) Uani 1 1 d . . . . .
H47 H 1.019984 1.059513 0.868713 0.052(6) Uiso 1 1 calc R . . . .
C48 C 0.95764(16) 0.97466(8) 0.90483(7) 0.0300(3) Uani 1 1 d . . . . .
H48 H 0.999500 0.992017 0.938386 0.038(5) Uiso 1 1 calc R . . . .
C49 C 0.88369(14) 0.90910(8) 0.89831(6) 0.0239(3) Uani 1 1 d . . . . .
C50 C 0.78464(15) 0.90265(8) 0.75096(6) 0.0254(3) Uani 1 1 d . . . . .
C51 C 0.85636(16) 0.86351(9) 0.72494(7) 0.0295(3) Uani 1 1 d . . . . .
C52 C 0.81793(18) 0.84996(10) 0.67208(7) 0.0357(4) Uani 1 1 d . . . . .
H52 H 0.865475 0.823827 0.653916 0.043(6) Uiso 1 1 calc R . . . .
C53 C 0.71161(19) 0.87403(10) 0.64577(7) 0.0390(4) Uani 1 1 d . . . . .
H53 H 0.686471 0.864261 0.609718 0.044(6) Uiso 1 1 calc R . . . .
C54 C 0.64158(18) 0.91222(10) 0.67150(7) 0.0364(4) Uani 1 1 d . . . . .
H54 H 0.568195 0.928186 0.652965 0.038(5) Uiso 1 1 calc R . . . .
C55 C 0.67704(16) 0.92772(9) 0.72435(6) 0.0292(3) Uani 1 1 d . . . . .
C56 C 0.97520(18) 0.83815(10) 0.75358(8) 0.0381(4) Uani 1 1 d . . . . .
H56 H 0.969262 0.841640 0.791020 0.068(8) Uiso 1 1 calc R . . . .
C57 C 0.9764(2) 0.76437(10) 0.74032(10) 0.0474(5) Uani 1 1 d . . . . .
H57A H 0.892220 0.736936 0.744255 0.072(8) Uiso 1 1 calc R . . . .
H57B H 1.047572 0.749173 0.763465 0.057(7) Uiso 1 1 calc R . . . .
H57C H 0.990305 0.759154 0.704640 0.080(9) Uiso 1 1 calc R . . . .
C58 C 1.1014(2) 0.88188(13) 0.74728(17) 0.0839(11) Uani 1 1 d . . . . .
H58A H 1.111791 0.879762 0.711019 0.020(5) Uiso 1 1 calc R . . . .
H58B H 1.174730 0.865668 0.768334 0.087(9) Uiso 1 1 calc R . . . .
H58C H 1.100393 0.928892 0.758369 0.110(12) Uiso 1 1 calc R . . . .
C59 C 0.60128(17) 0.97253(9) 0.75082(7) 0.0334(4) Uani 1 1 d . . . . .
H59 H 0.622517 0.967440 0.788736 0.030(5) Uiso 1 1 calc R . . . .
C60 C 0.45244(19) 0.95238(13) 0.73471(8) 0.0477(5) Uani 1 1 d . . . . .
H60A H 0.427780 0.961512 0.698426 0.061(7) Uiso 1 1 calc R . . . .
H60B H 0.408247 0.978823 0.756004 0.057(7) Uiso 1 1 calc R . . . .
H60C H 0.425991 0.903883 0.739386 0.060(7) Uiso 1 1 calc R . . . .
C61 C 0.6442(2) 1.04738(11) 0.74086(9) 0.0506(5) Uani 1 1 d . . . . .
H61A H 0.738447 1.061015 0.753628 0.066(8) Uiso 1 1 calc R . . . .
H61B H 0.595296 1.075369 0.758778 0.055(7) Uiso 1 1 calc R . . . .
H61C H 0.626363 1.053653 0.703798 0.066(8) Uiso 1 1 calc R . . . .
C62 C 0.88873(15) 0.87174(8) 0.94709(6) 0.0240(3) Uani 1 1 d . . . . .
C63 C 0.81000(15) 0.88501(8) 0.98298(6) 0.0273(3) Uani 1 1 d . . . . .
C64 C 0.83418(18) 0.86062(9) 1.03189(7) 0.0344(4) Uani 1 1 d . . . . .
H64 H 0.781408 0.869307 1.056591 0.038(5) Uiso 1 1 calc R . . . .
C65 C 0.93400(19) 0.82389(10) 1.04502(7) 0.0385(4) Uani 1 1 d . . . . .
H65 H 0.952000 0.809217 1.079008 0.043(6) Uiso 1 1 calc R . . . .
C66 C 1.00740(18) 0.80859(10) 1.00877(7) 0.0357(4) Uani 1 1 d . . . . .
H66 H 1.074072 0.782176 1.017865 0.042(6) Uiso 1 1 calc R . . . .
C67 C 0.98587(16) 0.83099(9) 0.95922(6) 0.0289(3) Uani 1 1 d D . . . .
C68 C 0.69855(16) 0.92448(9) 0.96914(7) 0.0320(4) Uani 1 1 d . . . . .
H68 H 0.691895 0.933279 0.931719 0.040(5) Uiso 1 1 calc R . . . .
C69 C 0.56728(18) 0.88373(12) 0.97696(9) 0.0462(5) Uani 1 1 d . . . . .
H69A H 0.551700 0.839749 0.957683 0.045(6) Uiso 1 1 calc R . . . .
H69B H 0.496752 0.908772 0.964553 0.055(7) Uiso 1 1 calc R . . . .
H69C H 0.568976 0.876447 1.013667 0.056(7) Uiso 1 1 calc R . . . .
C70 C 0.7257(2) 0.99328(11) 0.99899(8) 0.0445(5) Uani 1 1 d . . . . .
H70A H 0.735375 0.986394 1.035990 0.051(6) Uiso 1 1 calc R . . . .
H70B H 0.652391 1.017378 0.988820 0.046(6) Uiso 1 1 calc R . . . .
H70C H 0.806784 1.020207 0.991299 0.048(6) Uiso 1 1 calc R . . . .
C71 C 1.0613(4) 0.80815(18) 0.91898(13) 0.0325(8) Uani 0.799(13) 1 d D U P C 7
H71 H 1.014558 0.817342 0.884407 0.043(7) Uiso 0.799(13) 1 calc R . P C 7
C72 C 1.0668(5) 0.73302(19) 0.91883(18) 0.0472(10) Uani 0.799(13) 1 d D U P C 7
H72A H 1.122000 0.723376 0.950533 0.076(11) Uiso 0.799(13) 1 calc R . P C 7
H72B H 1.104145 0.720031 0.889012 0.061(9) Uiso 0.799(13) 1 calc R . P C 7
H72C H 0.977966 0.707045 0.916835 0.065(10) Uiso 0.799(13) 1 calc R . P C 7
C74 C 0.55412(15) 0.83703(8) 0.83786(6) 0.0332(4) Uani 0.428(19) 1 d . . P B 10
C75 C 0.5033(2) 0.70416(12) 0.62974(8) 0.0526(6) Uani 1 1 d . . . . .
H75A H 0.589781 0.734122 0.639285 0.054(7) Uiso 1 1 calc R . . . .
H75B H 0.449689 0.724999 0.602198 0.071(8) Uiso 1 1 calc R . . . .
C76 C 0.5203(3) 0.63569(14) 0.61157(9) 0.0641(7) Uani 1 1 d . . . . .
H76A H 0.432856 0.606979 0.600804 0.070(8) Uiso 1 1 calc R . . . .
H76B H 0.565020 0.640012 0.581183 0.073(8) Uiso 1 1 calc R . . . .
C77 C 0.7306(3) 0.62531(14) 0.65305(11) 0.0650(7) Uani 1 1 d . . . . .
H77A H 0.753349 0.675213 0.659376 0.063(7) Uiso 1 1 calc R . . . .
H77B H 0.757614 0.613069 0.620222 0.075(8) Uiso 1 1 calc R . . . .
C78 C 0.7992(3) 0.59122(14) 0.69594(12) 0.0704(8) Uani 1 1 d . . . . .
H78A H 0.772399 0.541365 0.690393 0.082(9) Uiso 1 1 calc R . . . .
H78B H 0.895298 0.602547 0.697014 0.078(9) Uiso 1 1 calc R . . . .
C79 C 0.8381(2) 0.58636(12) 0.78655(11) 0.0598(7) Uani 1 1 d . . . . .
H79A H 0.933561 0.601355 0.787743 0.079(9) Uiso 1 1 calc R . . . .
H79B H 0.819152 0.536122 0.783401 0.059(7) Uiso 1 1 calc R . . . .
C80 C 0.7988(2) 0.61081(12) 0.83432(10) 0.0524(6) Uani 1 1 d . . . . .
H80A H 0.848885 0.593437 0.864746 0.061(7) Uiso 1 1 calc R . . . .
H80B H 0.817366 0.661047 0.837541 0.055(7) Uiso 1 1 calc R . . . .
C81 C 0.6216(2) 0.59521(11) 0.88036(8) 0.0456(5) Uani 1 1 d . . . . .
H81A H 0.638559 0.643934 0.891667 0.050(6) Uiso 1 1 calc R . . . .
H81B H 0.671692 0.570738 0.906564 0.063(7) Uiso 1 1 calc R . . . .
C82 C 0.4780(2) 0.56732(10) 0.87462(8) 0.0461(5) Uani 1 1 d . . . . .
H82A H 0.463269 0.518187 0.864780 0.057(7) Uiso 1 1 calc R . . . .
H82B H 0.449145 0.572497 0.908250 0.056(7) Uiso 1 1 calc R . . . .
C83 C 0.38326(19) 0.66535(10) 0.85431(7) 0.0391(4) Uani 1 1 d . . . . .
H83A H 0.469683 0.695069 0.864872 0.038(5) Uiso 1 1 calc R . . . .
H83B H 0.336739 0.661768 0.884240 0.045(6) Uiso 1 1 calc R . . . .
C84 C 0.30487(18) 0.69426(10) 0.81083(8) 0.0408(4) Uani 1 1 d . . . . .
H84A H 0.221687 0.662597 0.798358 0.057(7) Uiso 1 1 calc R . . . .
H84B H 0.283382 0.737895 0.822378 0.046(6) Uiso 1 1 calc R . . . .
C85 C 0.32002(19) 0.74053(11) 0.73038(8) 0.0437(5) Uani 1 1 d . . . . .
H85A H 0.298167 0.782590 0.744736 0.053(6) Uiso 1 1 calc R . . . .
H85B H 0.237745 0.712100 0.712424 0.050(6) Uiso 1 1 calc R . . . .
C86 C 0.4132(2) 0.75767(11) 0.69353(8) 0.0447(5) Uani 1 1 d . . . . .
H86A H 0.373998 0.783392 0.665309 0.053(6) Uiso 1 1 calc R . . . .
H86B H 0.495735 0.785930 0.711400 0.041(5) Uiso 1 1 calc R . . . .
C90 C -0.0677(3) 0.41625(16) 0.87624(12) 0.0730(8) Uani 1 1 d . . . . .
C91 C 0.0230(3) 0.4336(2) 0.84634(14) 0.0964(11) Uani 1 1 d . . . . .
H91 H 0.022746 0.403605 0.817748 0.116 Uiso 1 1 calc R U . . .
C92 C 0.1115(4) 0.4884(2) 0.85356(17) 0.1089(13) Uani 1 1 d . . . . .
H92 H 0.173069 0.498303 0.830829 0.131 Uiso 1 1 calc R U . . .
C93 C 0.1131(3) 0.5324(2) 0.89583(17) 0.0921(10) Uani 1 1 d . . . . .
H93 H 0.178341 0.572234 0.902012 0.111 Uiso 1 1 calc R U . . .
C94 C 0.0254(3) 0.52039(16) 0.92813(13) 0.0773(8) Uani 1 1 d . . . . .
H94 H 0.027589 0.551228 0.956415 0.093 Uiso 1 1 calc R U . . .
C95 C -0.0684(3) 0.46139(16) 0.91878(12) 0.0712(7) Uani 1 1 d . . . . .
H95 H -0.132199 0.451352 0.940571 0.085 Uiso 1 1 calc R U . . .
C96 C -0.1644(5) 0.3514(3) 0.8692(2) 0.152(2) Uani 1 1 d . . . . .
H96A H -0.220586 0.350138 0.895603 0.228 Uiso 1 1 calc R U . . .
H96B H -0.218767 0.348689 0.834989 0.228 Uiso 1 1 calc R U . . .
H96C H -0.117472 0.312959 0.872266 0.228 Uiso 1 1 calc R U . . .
C100 C 0.6515(2) 0.63706(11) 1.01346(7) 0.0461(5) Uani 1 1 d . . . . .
C101 C 0.5985(2) 0.69308(11) 0.99720(8) 0.0507(5) Uani 1 1 d . . . . .
H101 H 0.652489 0.730288 0.985222 0.066(8) Uiso 1 1 calc R . . . .
C102 C 0.4680(3) 0.69575(12) 0.99811(9) 0.0563(6) Uani 1 1 d . . . . .
H102 H 0.433317 0.734871 0.987168 0.068(8) Uiso 1 1 calc R . . . .
C103 C 0.3877(3) 0.64171(13) 1.01489(9) 0.0590(6) Uani 1 1 d . . . . .
H103 H 0.298087 0.643578 1.015704 0.079(9) Uiso 1 1 calc R . . . .
C104 C 0.4388(3) 0.58542(13) 1.03034(9) 0.0588(6) Uani 1 1 d . . . . .
H104 H 0.383827 0.547787 1.041348 0.073(8) Uiso 1 1 calc R . . . .
C105 C 0.5692(3) 0.58302(11) 1.03001(8) 0.0524(6) Uani 1 1 d . . . . .
H105 H 0.603480 0.543896 1.041255 0.070(8) Uiso 1 1 calc R . . . .
C106 C 0.7941(3) 0.63477(15) 1.01375(11) 0.0641(7) Uani 1 1 d . . . . .
H10A H 0.825731 0.663229 0.987092 0.109(12) Uiso 1 1 calc R . . . .
H10B H 0.804821 0.587850 1.006829 0.110(12) Uiso 1 1 calc R . . . .
H10C H 0.844843 0.651724 1.047508 0.144(16) Uiso 1 1 calc R . . . .
C115 C 0.1954(4) 0.9418(2) 0.59189(15) 0.1020(18) Uani 0.629(3) 1 d G U P D 4
H115 H 0.134477 0.958674 0.609661 0.122 Uiso 0.629(3) 1 calc R U P D 4
C116 C 0.1613(3) 0.87843(19) 0.56575(15) 0.0774(12) Uani 0.629(3) 1 d G U P D 4
H116 H 0.076962 0.851989 0.565668 0.093 Uiso 0.629(3) 1 calc R U P D 4
C117 C 0.2505(3) 0.85375(14) 0.53974(14) 0.0511(12) Uani 0.629(3) 1 d DG U P D
4
H117 H 0.227111 0.810434 0.521885 0.061 Uiso 0.629(3) 1 calc R U P D 4
C118 C 0.3738(2) 0.89243(16) 0.53987(12) 0.0545(8) Uani 0.629(3) 1 d G U P D 4
C119 C 0.4080(3) 0.95581(15) 0.56600(14) 0.0891(16) Uani 0.629(3) 1 d DG U P D
4
H119 H 0.492294 0.982246 0.566085 0.107 Uiso 0.629(3) 1 calc R U P D 4
C120 C 0.3188(5) 0.98049(15) 0.59201(15) 0.1111(18) Uani 0.629(3) 1 d G U P D 4
H120 H 0.342146 1.023803 0.609869 0.133 Uiso 0.629(3) 1 calc R U P D 4
C121 C 0.4686(5) 0.8660(3) 0.5124(2) 0.131(3) Uani 0.629(3) 1 d D U P D 4
H12A H 0.511473 0.834122 0.533822 0.197 Uiso 0.629(3) 1 calc R U P D 4
H12B H 0.534873 0.903747 0.505422 0.197 Uiso 0.629(3) 1 calc R U P D 4
H12C H 0.422238 0.842507 0.479887 0.197 Uiso 0.629(3) 1 calc R U P D 4
C130 C 0.4550(3) 0.08368(16) 0.85533(12) 0.0539(13) Uani 0.554(5) 1 d G . P E 1
C131 C 0.5611(4) 0.05448(15) 0.87676(14) 0.0482(13) Uani 0.554(5) 1 d G . P E 1
H131 H 0.547283 0.008854 0.886625 0.27(7) Uiso 0.554(5) 1 calc R . P E 1
C132 C 0.6875(3) 0.0921(2) 0.88377(15) 0.0688(15) Uani 0.554(5) 1 d G . P E 1
H132 H 0.760042 0.072100 0.898423 0.10(2) Uiso 0.554(5) 1 calc R . P E 1
C133 C 0.7078(3) 0.1588(2) 0.86934(18) 0.079(2) Uani 0.554(5) 1 d G . P E 1
H133 H 0.794142 0.184493 0.874134 0.078(19) Uiso 0.554(5) 1 calc R . P E 1
C134 C 0.6016(4) 0.18801(14) 0.84791(19) 0.083(2) Uani 0.554(5) 1 d G . P E 1
H134 H 0.615484 0.233640 0.838048 0.17(4) Uiso 0.554(5) 1 calc R . P E 1
C135 C 0.4753(3) 0.15044(16) 0.84090(15) 0.0572(16) Uani 0.554(5) 1 d G . P E 1
H135 H 0.402724 0.170395 0.826249 0.11(3) Uiso 0.554(5) 1 calc R . P E 1
C136 C 0.3203(6) 0.0440(4) 0.8479(3) 0.070(2) Uani 0.554(5) 1 d . . P E 1
H13A H 0.323254 -0.004117 0.841648 0.16(4) Uiso 0.554(5) 1 calc R . P E 1
H13B H 0.266722 0.060060 0.818275 0.17(4) Uiso 0.554(5) 1 calc R . P E 1
H13C H 0.281673 0.049930 0.878840 0.13(2) Uiso 0.554(5) 1 calc R . P E 1
C139 C 0.4858(7) 0.0199(3) 0.8768(2) 0.088(2) Uani 0.446(5) 1 d G U P E 2
H139 H 0.502018 -0.023264 0.887598 0.25(7) Uiso 0.446(5) 1 calc R . P E 2
C138 C 0.5895(5) 0.0740(4) 0.8796(2) 0.095(3) Uani 0.446(5) 1 d G U P E 2
H138 H 0.676574 0.067828 0.892349 0.48(17) Uiso 0.446(5) 1 calc R . P E 2
C137 C 0.5657(6) 0.1371(3) 0.8639(2) 0.091(3) Uani 0.446(5) 1 d G U P E 2
C142 C 0.4383(7) 0.1462(2) 0.8453(2) 0.087(3) Uani 0.446(5) 1 d G U P E 2
H142 H 0.422081 0.189337 0.834499 0.10(3) Uiso 0.446(5) 1 calc R . P E 2
C141 C 0.3346(5) 0.0921(3) 0.84246(18) 0.0608(17) Uani 0.446(5) 1 d G U P E 2
H141 H 0.247524 0.098246 0.829747 0.08(2) Uiso 0.446(5) 1 calc R . P E 2
C140 C 0.3584(6) 0.0289(3) 0.8582(2) 0.071(3) Uani 0.446(5) 1 d G U P E 2
H140 H 0.287490 -0.008055 0.856297 0.08(2) Uiso 0.446(5) 1 calc R . P E 2
C143 C 0.680(2) 0.1930(11) 0.8702(8) 0.178(7) Uani 0.446(5) 1 d . U P E 2
H14D H 0.697737 0.212439 0.905635 0.5(2) Uiso 0.446(5) 1 calc R . P E 2
H14E H 0.661304 0.228197 0.846354 0.12(4) Uiso 0.446(5) 1 calc R . P E 2
H14F H 0.757188 0.175271 0.862698 0.37(19) Uiso 0.446(5) 1 calc R . P E 2
C1A C 0.4388(13) 0.8730(8) 0.5183(6) 0.076(5) Uani 0.155(3) 1 d G U P F 3
H1A H 0.496333 0.854585 0.499594 0.091 Uiso 0.155(3) 1 calc R U P F 3
C1B C 0.3168(14) 0.8352(6) 0.5218(5) 0.062(4) Uani 0.155(3) 1 d G U P F 3
H1B H 0.290848 0.791013 0.505485 0.074 Uiso 0.155(3) 1 calc R U P F 3
C1D C 0.2326(12) 0.8622(6) 0.5491(6) 0.060(4) Uani 0.155(3) 1 d DG U P F 3
H1D H 0.149184 0.836364 0.551501 0.072 Uiso 0.155(3) 1 calc R U P F 3
C87 C 0.2705(13) 0.9269(7) 0.5729(7) 0.067(5) Uani 0.155(3) 1 d DG U P F 3
C1E C 0.3926(13) 0.9646(6) 0.5694(6) 0.072(5) Uani 0.155(3) 1 d DG U P F 3
H1E H 0.418487 1.008861 0.585734 0.086 Uiso 0.155(3) 1 calc R U P F 3
C1C C 0.4767(11) 0.9377(7) 0.5421(6) 0.068(4) Uani 0.155(3) 1 d G U P F 3
H1C H 0.560154 0.963511 0.539719 0.081 Uiso 0.155(3) 1 calc R U P F 3
C1F C 0.196(2) 0.9489(11) 0.6080(9) 0.091(6) Uani 0.155(3) 1 d D U P F 3
H1FA H 0.102669 0.936037 0.593997 0.137 Uiso 0.155(3) 1 calc R U P F 3
H1FB H 0.219078 0.998330 0.613700 0.137 Uiso 0.155(3) 1 calc R U P F 3
H1FC H 0.215777 0.927542 0.640745 0.137 Uiso 0.155(3) 1 calc R U P F 3
C108 C 0.3451(10) 0.9689(4) 0.5806(4) 0.053(2) Uani 0.217(3) 1 d G U P G 5
H108 H 0.330220 1.006155 0.600505 0.063 Uiso 0.217(3) 1 calc R U P G 5
C89 C 0.2563(7) 0.9081(5) 0.5749(4) 0.047(2) Uani 0.217(3) 1 d DG U P G 5
C97 C 0.2781(9) 0.8536(4) 0.5457(4) 0.040(2) Uani 0.217(3) 1 d G U P G 5
H97 H 0.217355 0.812047 0.541774 0.048 Uiso 0.217(3) 1 calc R U P G 5
C98 C 0.3888(10) 0.8598(4) 0.5222(4) 0.060(2) Uani 0.217(3) 1 d G U P G 5
H98 H 0.403720 0.822512 0.502226 0.072 Uiso 0.217(3) 1 calc R U P G 5
C99 C 0.4777(8) 0.9205(5) 0.5279(4) 0.060(3) Uani 0.217(3) 1 d G U P G 5
H99 H 0.553337 0.924798 0.511816 0.072 Uiso 0.217(3) 1 calc R U P G 5
C107 C 0.4558(9) 0.9751(4) 0.5571(5) 0.080(3) Uani 0.217(3) 1 d G U P G 5
H107 H 0.516589 1.016619 0.560956 0.096 Uiso 0.217(3) 1 calc R U P G 5
C88 C 0.1437(12) 0.9027(8) 0.5982(6) 0.073(3) Uani 0.217(3) 1 d D U P G 5
H88A H 0.167107 0.925426 0.632683 0.110 Uiso 0.217(3) 1 calc R U P G 5
H88B H 0.107925 0.854707 0.600956 0.110 Uiso 0.217(3) 1 calc R U P G 5
H88C H 0.077652 0.924308 0.577295 0.110 Uiso 0.217(3) 1 calc R U P G 5
C110 C 1.1990(6) 0.8491(3) 0.9259(3) 0.079(2) Uani 0.799(13) 1 d D U P C 7
H11A H 1.194307 0.897344 0.922864 0.102(14) Uiso 0.799(13) 1 calc R . P C 7
H11B H 1.245151 0.834082 0.899410 0.069(10) Uiso 0.799(13) 1 calc R . P C 7
H11C H 1.246542 0.842326 0.960067 0.16(3) Uiso 0.799(13) 1 calc R . P C 7
C73 C 1.2253(14) 0.8298(12) 0.9479(11) 0.065(6) Uani 0.201(13) 1 d D U P C 6
H73A H 1.256511 0.874646 0.965530 0.09(5) Uiso 0.201(13) 1 calc R . P C 6
H73B H 1.278639 0.823456 0.921382 0.02(2) Uiso 0.201(13) 1 calc R . P C 6
H73C H 1.232831 0.794624 0.972844 0.04(3) Uiso 0.201(13) 1 calc R . P C 6
C109 C 1.0831(11) 0.8244(8) 0.9229(5) 0.041(4) Uani 0.201(13) 1 d D U P C 6
H109 H 1.076569 0.859374 0.896642 0.05(3) Uiso 0.201(13) 1 calc R . P C 6
C111 C 1.0347(13) 0.7546(11) 0.8965(9) 0.061(6) Uani 0.201(13) 1 d D U P C 6
H11D H 1.038449 0.720105 0.922138 0.07(7) Uiso 0.201(13) 1 calc R . P C 6
H11E H 1.090341 0.746754 0.871161 0.05(3) Uiso 0.201(13) 1 calc R . P C 6
H11F H 0.943842 0.751628 0.878975 0.05(3) Uiso 0.201(13) 1 calc R . P C 6
N1A N -0.07609(15) 0.27179(8) 0.59636(6) 0.0330(4) Uani 0.550(19) 1 d D . P A 9
C31A C -0.18952(18) 0.25953(11) 0.58548(8) 0.0486(6) Uani 0.550(19) 1 d D . P A
9
N2A N 0.55412(15) 0.83703(8) 0.83786(6) 0.0332(4) Uani 0.572(19) 1 d . . P B 11
C74A C 0.45624(18) 0.85626(11) 0.83860(8) 0.0474(5) Uani 0.572(19) 1 d . . P B
11


_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
P1 O1 1.4750(12) . ?
P1 O2 1.4674(13) . ?
P1 C1 1.8181(15) . ?
P1 C31 1.7910(16) . ?
P1 N1A 1.7910(16) . ?
Na1 O1 2.2572(14) . ?
Na1 O3 2.5803(16) . ?
Na1 O4 2.8828(18) . ?
Na1 O5 2.7973(18) . ?
Na1 O6 2.7216(16) . ?
Na1 O7 2.5726(16) . ?
Na1 O8 2.8804(19) . ?
N1 C31 1.159(2) . ?
O3 C32 1.415(3) . ?
O3 C43 1.426(3) . ?
O4 C33 1.420(3) . ?
O4 C34 1.421(3) . ?
O5 C35 1.410(3) . ?
O5 C36 1.423(3) . ?
O6 C37 1.413(3) . ?
O6 C38 1.419(3) . ?
O7 C39 1.419(3) . ?
O7 C41 1.407(3) . ?
O8 C40 1.466(3) . ?
O8 C42 1.392(3) . ?
C1 C2 1.412(2) . ?
C1 C6 1.415(2) . ?
C2 C3 1.394(2) . ?
C2 C7 1.502(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(2) . ?
C6 C19 1.503(2) . ?
C7 C8 1.404(2) . ?
C7 C12 1.411(2) . ?
C8 C9 1.396(2) . ?
C8 C13 1.521(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(2) . ?
C12 C16 1.521(2) . ?
C13 H13 1.0000 . ?
C13 C14 1.530(2) . ?
C13 C15 1.525(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.523(3) . ?
C16 C18 1.530(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.400(2) . ?
C19 C24 1.408(2) . ?
C20 C21 1.394(2) . ?
C20 C25 1.514(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(3) . ?
C24 C28 1.517(2) . ?
C25 H25 1.0000 . ?
C25 C26 1.523(3) . ?
C25 C27 1.522(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.517(3) . ?
C28 C30 1.529(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.486(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.477(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.479(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.474(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.452(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.505(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
P2 O9 1.4710(13) . ?
P2 O10 1.4799(12) . ?
P2 C44 1.8245(16) . ?
P2 C74 1.7940(16) . ?
P2 N2A 1.7940(16) . ?
Na2 O10 2.2801(13) . ?
Na2 O11 2.6221(16) . ?
Na2 O13 2.4482(15) . ?
Na2 O14 2.6375(15) . ?
Na2 O16 2.4207(13) . ?
N2 C74 1.158(2) . ?
O11 C75 1.426(2) . ?
O11 C86 1.421(3) . ?
O12 C76 1.410(3) . ?
O12 C77 1.410(3) . ?
O13 C78 1.425(3) . ?
O13 C79 1.423(3) . ?
O14 C80 1.423(2) . ?
O14 C81 1.431(3) . ?
O15 C82 1.416(2) . ?
O15 C83 1.424(2) . ?
O16 C84 1.420(2) . ?
O16 C85 1.421(2) . ?
C44 C45 1.417(2) . ?
C44 C49 1.411(2) . ?
C45 C46 1.395(2) . ?
C45 C50 1.500(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.377(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.398(2) . ?
C49 C62 1.503(2) . ?
C50 C51 1.409(2) . ?
C50 C55 1.404(2) . ?
C51 C52 1.393(2) . ?
C51 C56 1.520(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.380(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.380(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.395(2) . ?
C55 C59 1.519(2) . ?
C56 H56 1.0000 . ?
C56 C57 1.511(3) . ?
C56 C58 1.493(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 1.0000 . ?
C59 C60 1.530(3) . ?
C59 C61 1.532(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.399(2) . ?
C62 C67 1.412(2) . ?
C63 C64 1.391(2) . ?
C63 C68 1.520(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.382(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.378(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.388(2) . ?
C67 C71 1.525(3) . ?
C67 C109 1.525(3) . ?
C68 H68 1.0000 . ?
C68 C69 1.524(3) . ?
C68 C70 1.528(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 1.0000 . ?
C71 C72 1.514(3) . ?
C71 C110 1.515(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.488(4) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.485(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.482(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.497(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.489(3) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.491(3) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C90 C91 1.338(4) . ?
C90 C95 1.423(4) . ?
C90 C96 1.492(5) . ?
C91 H91 0.9500 . ?
C91 C92 1.300(5) . ?
C92 H92 0.9500 . ?
C92 C93 1.398(6) . ?
C93 H93 0.9500 . ?
C93 C94 1.347(5) . ?
C94 H94 0.9500 . ?
C94 C95 1.392(4) . ?
C95 H95 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C100 C101 1.381(3) . ?
C100 C105 1.391(3) . ?
C100 C106 1.502(4) . ?
C101 H101 0.9500 . ?
C101 C102 1.382(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.383(3) . ?
C103 H103 0.9500 . ?
C103 C104 1.371(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.377(4) . ?
C105 H105 0.9500 . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C115 H115 0.9500 . ?
C115 C116 1.3900 . ?
C115 C120 1.3900 . ?
C116 H116 0.9500 . ?
C116 C117 1.3900 . ?
C117 H117 0.9500 . ?
C117 C118 1.3900 . ?
C118 C119 1.3900 . ?
C118 C121 1.475(6) . ?
C119 H119 0.9500 . ?
C119 C120 1.3900 . ?
C120 H120 0.9500 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C130 C131 1.3900 . ?
C130 C135 1.3900 . ?
C130 C136 1.478(7) . ?
C131 H131 0.9500 . ?
C131 C132 1.3900 . ?
C132 H132 0.9500 . ?
C132 C133 1.3900 . ?
C133 H133 0.9500 . ?
C133 C134 1.3900 . ?
C134 H134 0.9500 . ?
C134 C135 1.3900 . ?
C135 H135 0.9500 . ?
C136 H13A 0.9800 . ?
C136 H13B 0.9800 . ?
C136 H13C 0.9800 . ?
C139 H139 0.9500 . ?
C139 C138 1.3900 . ?
C139 C140 1.3900 . ?
C138 H138 0.9500 . ?
C138 C137 1.3900 . ?
C137 C142 1.3900 . ?
C137 C143 1.479(17) . ?
C142 H142 0.9500 . ?
C142 C141 1.3900 . ?
C141 H141 0.9500 . ?
C141 C140 1.3900 . ?
C140 H140 0.9500 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C1A H1A 0.9500 . ?
C1A C1B 1.3900 . ?
C1A C1C 1.3900 . ?
C1B H1B 0.9500 . ?
C1B C1D 1.3900 . ?
C1D H1D 0.9500 . ?
C1D C87 1.3900 . ?
C87 C1E 1.3900 . ?
C87 C1F 1.406(13) . ?
C1E H1E 0.9500 . ?
C1E C1C 1.3900 . ?
C1C H1C 0.9500 . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C1F H1FC 0.9800 . ?
C108 H108 0.9500 . ?
C108 C89 1.3900 . ?
C108 C107 1.3900 . ?
C89 C97 1.3900 . ?
C89 C88 1.406(13) . ?
C97 H97 0.9500 . ?
C97 C98 1.3900 . ?
C98 H98 0.9500 . ?
C98 C99 1.3900 . ?
C99 H99 0.9500 . ?
C99 C107 1.3900 . ?
C107 H107 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C109 1.514(3) . ?
C109 H109 1.0000 . ?
C109 C111 1.514(3) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
N1A C31A 1.159(2) . ?
N2A C74A 1.158(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C1 111.89(7) . . ?
O1 P1 C31 106.43(8) . . ?
O1 P1 N1A 106.43(8) . . ?
O2 P1 O1 120.60(8) . . ?
O2 P1 C1 112.36(7) . . ?
O2 P1 C31 104.34(8) . . ?
O2 P1 N1A 104.34(8) . . ?
C31 P1 C1 98.15(7) . . ?
N1A P1 C1 98.15(7) . . ?
O1 Na1 O3 82.35(5) . . ?
O1 Na1 O4 84.92(5) . . ?
O1 Na1 O5 99.94(5) . . ?
O1 Na1 O6 122.60(5) . . ?
O1 Na1 O7 103.63(6) . . ?
O1 Na1 O8 118.64(6) . . ?
O3 Na1 O4 59.69(6) . . ?
O3 Na1 O5 118.37(6) . . ?
O3 Na1 O6 154.95(5) . . ?
O3 Na1 O8 60.97(5) . . ?
O5 Na1 O4 59.25(6) . . ?
O5 Na1 O8 139.83(6) . . ?
O6 Na1 O4 115.85(6) . . ?
O6 Na1 O5 59.49(5) . . ?
O6 Na1 O8 103.42(6) . . ?
O7 Na1 O3 118.28(6) . . ?
O7 Na1 O4 171.07(6) . . ?
O7 Na1 O5 120.62(6) . . ?
O7 Na1 O6 61.81(5) . . ?
O7 Na1 O8 63.05(6) . . ?
O8 Na1 O4 110.75(6) . . ?
P1 O1 Na1 117.69(7) . . ?
C32 O3 Na1 123.85(15) . . ?
C32 O3 C43 112.99(19) . . ?
C43 O3 Na1 122.01(15) . . ?
C33 O4 Na1 101.02(12) . . ?
C33 O4 C34 113.7(2) . . ?
C34 O4 Na1 106.86(14) . . ?
C35 O5 Na1 117.95(16) . . ?
C35 O5 C36 111.3(2) . . ?
C36 O5 Na1 114.04(14) . . ?
C37 O6 Na1 118.72(14) . . ?
C37 O6 C38 112.06(19) . . ?
C38 O6 Na1 110.04(12) . . ?
C39 O7 Na1 120.72(13) . . ?
C41 O7 Na1 116.12(14) . . ?
C41 O7 C39 112.88(19) . . ?
C40 O8 Na1 107.49(15) . . ?
C42 O8 Na1 98.79(13) . . ?
C42 O8 C40 114.5(2) . . ?
C2 C1 P1 120.81(11) . . ?
C2 C1 C6 119.14(13) . . ?
C6 C1 P1 120.00(11) . . ?
C1 C2 C7 125.58(13) . . ?
C3 C2 C1 119.27(14) . . ?
C3 C2 C7 114.99(13) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.28(15) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.62(15) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.24(15) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C19 124.98(13) . . ?
C5 C6 C1 119.29(14) . . ?
C5 C6 C19 115.68(13) . . ?
C8 C7 C2 120.49(14) . . ?
C8 C7 C12 120.91(14) . . ?
C12 C7 C2 118.15(14) . . ?
C7 C8 C13 121.99(14) . . ?
C9 C8 C7 118.46(15) . . ?
C9 C8 C13 119.54(15) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.82(16) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.40(16) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.90(16) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C16 121.35(14) . . ?
C11 C12 C7 118.47(15) . . ?
C11 C12 C16 120.18(15) . . ?
C8 C13 H13 108.0 . . ?
C8 C13 C14 111.05(15) . . ?
C8 C13 C15 112.28(14) . . ?
C14 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
C15 C13 C14 109.25(15) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16 107.2 . . ?
C12 C16 C17 112.62(15) . . ?
C12 C16 C18 111.54(15) . . ?
C17 C16 H16 107.2 . . ?
C17 C16 C18 110.65(15) . . ?
C18 C16 H16 107.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C6 119.95(14) . . ?
C20 C19 C24 120.82(15) . . ?
C24 C19 C6 119.15(14) . . ?
C19 C20 C25 121.55(15) . . ?
C21 C20 C19 118.79(16) . . ?
C21 C20 C25 119.63(15) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.89(18) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.98(18) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.35(18) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C28 121.45(15) . . ?
C23 C24 C19 118.11(16) . . ?
C23 C24 C28 120.43(16) . . ?
C20 C25 H25 107.2 . . ?
C20 C25 C26 111.31(16) . . ?
C20 C25 C27 112.11(16) . . ?
C26 C25 H25 107.2 . . ?
C27 C25 H25 107.2 . . ?
C27 C25 C26 111.59(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.3 . . ?
C24 C28 C29 112.09(16) . . ?
C24 C28 C30 112.29(18) . . ?
C29 C28 H28 107.3 . . ?
C29 C28 C30 110.21(16) . . ?
C30 C28 H28 107.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 P1 174.12(18) . . ?
O3 C32 H32A 109.9 . . ?
O3 C32 H32B 109.9 . . ?
O3 C32 C33 108.82(19) . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.9 . . ?
C33 C32 H32B 109.9 . . ?
O4 C33 C32 107.99(19) . . ?
O4 C33 H33A 110.1 . . ?
O4 C33 H33B 110.1 . . ?
C32 C33 H33A 110.1 . . ?
C32 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
O4 C34 H34A 110.1 . . ?
O4 C34 H34B 110.1 . . ?
O4 C34 C35 107.8(2) . . ?
H34A C34 H34B 108.5 . . ?
C35 C34 H34A 110.1 . . ?
C35 C34 H34B 110.1 . . ?
O5 C35 C34 107.7(2) . . ?
O5 C35 H35A 110.2 . . ?
O5 C35 H35B 110.2 . . ?
C34 C35 H35A 110.2 . . ?
C34 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
O5 C36 H36A 110.3 . . ?
O5 C36 H36B 110.3 . . ?
O5 C36 C37 107.31(19) . . ?
H36A C36 H36B 108.5 . . ?
C37 C36 H36A 110.3 . . ?
C37 C36 H36B 110.3 . . ?
O6 C37 C36 108.2(2) . . ?
O6 C37 H37A 110.1 . . ?
O6 C37 H37B 110.1 . . ?
C36 C37 H37A 110.1 . . ?
C36 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
O6 C38 H38A 110.1 . . ?
O6 C38 H38B 110.1 . . ?
O6 C38 C39 108.11(19) . . ?
H38A C38 H38B 108.4 . . ?
C39 C38 H38A 110.1 . . ?
C39 C38 H38B 110.1 . . ?
O7 C39 C38 107.58(18) . . ?
O7 C39 H39A 110.2 . . ?
O7 C39 H39B 110.2 . . ?
C38 C39 H39A 110.2 . . ?
C38 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
O8 C40 H40A 109.1 . . ?
O8 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 O8 112.6(2) . . ?
C41 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
O7 C41 C40 110.0(2) . . ?
O7 C41 H41A 109.7 . . ?
O7 C41 H41B 109.7 . . ?
C40 C41 H41A 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
O8 C42 H42A 109.8 . . ?
O8 C42 H42B 109.8 . . ?
O8 C42 C43 109.4(2) . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
O3 C43 C42 107.98(18) . . ?
O3 C43 H43A 110.1 . . ?
O3 C43 H43B 110.1 . . ?
C42 C43 H43A 110.1 . . ?
C42 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
O9 P2 O10 120.41(8) . . ?
O9 P2 C44 111.88(7) . . ?
O9 P2 C74 104.92(8) . . ?
O9 P2 N2A 104.92(8) . . ?
O10 P2 C44 112.94(7) . . ?
O10 P2 C74 105.57(7) . . ?
O10 P2 N2A 105.57(7) . . ?
C74 P2 C44 97.94(7) . . ?
N2A P2 C44 97.94(7) . . ?
O10 Na2 O11 101.88(5) . . ?
O10 Na2 O13 97.11(5) . . ?
O10 Na2 O14 100.27(5) . . ?
O10 Na2 O16 88.05(5) . . ?
O11 Na2 O14 157.76(5) . . ?
O13 Na2 O11 113.48(6) . . ?
O13 Na2 O14 65.38(5) . . ?
O16 Na2 O11 65.59(5) . . ?
O16 Na2 O13 174.82(6) . . ?
O16 Na2 O14 113.36(5) . . ?
P2 O10 Na2 130.43(7) . . ?
C75 O11 Na2 116.46(13) . . ?
C86 O11 Na2 96.52(11) . . ?
C86 O11 C75 112.75(16) . . ?
C76 O12 C77 112.33(19) . . ?
C78 O13 Na2 128.84(16) . . ?
C79 O13 Na2 117.17(13) . . ?
C79 O13 C78 112.20(18) . . ?
C80 O14 Na2 97.25(12) . . ?
C80 O14 C81 111.57(16) . . ?
C81 O14 Na2 116.99(11) . . ?
C82 O15 C83 113.80(15) . . ?
C84 O16 Na2 130.47(11) . . ?
C84 O16 C85 111.89(14) . . ?
C85 O16 Na2 117.44(11) . . ?
C45 C44 P2 121.24(11) . . ?
C49 C44 P2 119.96(11) . . ?
C49 C44 C45 118.66(14) . . ?
C44 C45 C50 125.44(14) . . ?
C46 C45 C44 119.53(15) . . ?
C46 C45 C50 114.90(14) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.40(16) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.37(16) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.3 . . ?
C47 C48 C49 121.34(16) . . ?
C49 C48 H48 119.3 . . ?
C44 C49 C62 126.96(14) . . ?
C48 C49 C44 119.54(14) . . ?
C48 C49 C62 113.46(14) . . ?
C51 C50 C45 118.54(14) . . ?
C55 C50 C45 120.05(14) . . ?
C55 C50 C51 120.97(15) . . ?
C50 C51 C56 120.85(15) . . ?
C52 C51 C50 118.51(16) . . ?
C52 C51 C56 120.63(16) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.80(17) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.40(17) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 120.94(17) . . ?
C55 C54 H54 119.5 . . ?
C50 C55 C59 122.27(15) . . ?
C54 C55 C50 118.38(16) . . ?
C54 C55 C59 119.32(15) . . ?
C51 C56 H56 106.6 . . ?
C57 C56 C51 113.24(16) . . ?
C57 C56 H56 106.6 . . ?
C58 C56 C51 112.27(18) . . ?
C58 C56 H56 106.6 . . ?
C58 C56 C57 111.13(18) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59 107.7 . . ?
C55 C59 C60 112.81(16) . . ?
C55 C59 C61 110.89(15) . . ?
C60 C59 H59 107.7 . . ?
C60 C59 C61 109.72(16) . . ?
C61 C59 H59 107.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C49 119.65(14) . . ?
C63 C62 C67 120.68(15) . . ?
C67 C62 C49 119.07(14) . . ?
C62 C63 C68 121.24(15) . . ?
C64 C63 C62 118.79(15) . . ?
C64 C63 C68 119.96(15) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.85(16) . . ?
C65 C64 H64 119.6 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 119.95(16) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 119.3 . . ?
C65 C66 C67 121.33(16) . . ?
C67 C66 H66 119.3 . . ?
C62 C67 C71 122.0(2) . . ?
C62 C67 C109 120.3(6) . . ?
C66 C67 C62 118.23(15) . . ?
C66 C67 C71 119.7(2) . . ?
C66 C67 C109 120.2(6) . . ?
C63 C68 H68 107.5 . . ?
C63 C68 C69 111.69(16) . . ?
C63 C68 C70 111.82(15) . . ?
C69 C68 H68 107.5 . . ?
C69 C68 C70 110.61(16) . . ?
C70 C68 H68 107.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71 107.5 . . ?
C72 C71 C67 113.2(2) . . ?
C72 C71 H71 107.5 . . ?
C72 C71 C110 110.0(4) . . ?
C110 C71 C67 110.8(3) . . ?
C110 C71 H71 107.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N2 C74 P2 175.46(18) . . ?
O11 C75 H75A 110.2 . . ?
O11 C75 H75B 110.2 . . ?
O11 C75 C76 107.36(18) . . ?
H75A C75 H75B 108.5 . . ?
C76 C75 H75A 110.2 . . ?
C76 C75 H75B 110.2 . . ?
O12 C76 C75 111.85(19) . . ?
O12 C76 H76A 109.2 . . ?
O12 C76 H76B 109.2 . . ?
C75 C76 H76A 109.2 . . ?
C75 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
O12 C77 H77A 110.1 . . ?
O12 C77 H77B 110.1 . . ?
O12 C77 C78 108.2(2) . . ?
H77A C77 H77B 108.4 . . ?
C78 C77 H77A 110.1 . . ?
C78 C77 H77B 110.1 . . ?
O13 C78 C77 109.54(19) . . ?
O13 C78 H78A 109.8 . . ?
O13 C78 H78B 109.8 . . ?
C77 C78 H78A 109.8 . . ?
C77 C78 H78B 109.8 . . ?
H78A C78 H78B 108.2 . . ?
O13 C79 H79A 109.9 . . ?
O13 C79 H79B 109.9 . . ?
O13 C79 C80 109.08(17) . . ?
H79A C79 H79B 108.3 . . ?
C80 C79 H79A 109.9 . . ?
C80 C79 H79B 109.9 . . ?
O14 C80 C79 108.03(18) . . ?
O14 C80 H80A 110.1 . . ?
O14 C80 H80B 110.1 . . ?
C79 C80 H80A 110.1 . . ?
C79 C80 H80B 110.1 . . ?
H80A C80 H80B 108.4 . . ?
O14 C81 H81A 110.0 . . ?
O14 C81 H81B 110.0 . . ?
O14 C81 C82 108.31(16) . . ?
H81A C81 H81B 108.4 . . ?
C82 C81 H81A 110.0 . . ?
C82 C81 H81B 110.0 . . ?
O15 C82 C81 112.98(16) . . ?
O15 C82 H82A 109.0 . . ?
O15 C82 H82B 109.0 . . ?
C81 C82 H82A 109.0 . . ?
C81 C82 H82B 109.0 . . ?
H82A C82 H82B 107.8 . . ?
O15 C83 H83A 110.1 . . ?
O15 C83 H83B 110.1 . . ?
O15 C83 C84 107.89(16) . . ?
H83A C83 H83B 108.4 . . ?
C84 C83 H83A 110.1 . . ?
C84 C83 H83B 110.1 . . ?
O16 C84 C83 108.31(15) . . ?
O16 C84 H84A 110.0 . . ?
O16 C84 H84B 110.0 . . ?
C83 C84 H84A 110.0 . . ?
C83 C84 H84B 110.0 . . ?
H84A C84 H84B 108.4 . . ?
O16 C85 H85A 110.0 . . ?
O16 C85 H85B 110.0 . . ?
O16 C85 C86 108.53(15) . . ?
H85A C85 H85B 108.4 . . ?
C86 C85 H85A 110.0 . . ?
C86 C85 H85B 110.0 . . ?
O11 C86 C85 107.51(17) . . ?
O11 C86 H86A 110.2 . . ?
O11 C86 H86B 110.2 . . ?
C85 C86 H86A 110.2 . . ?
C85 C86 H86B 110.2 . . ?
H86A C86 H86B 108.5 . . ?
C91 C90 C95 117.7(3) . . ?
C91 C90 C96 124.3(4) . . ?
C95 C90 C96 117.9(3) . . ?
C90 C91 H91 117.6 . . ?
C92 C91 C90 124.8(4) . . ?
C92 C91 H91 117.6 . . ?
C91 C92 H92 121.1 . . ?
C91 C92 C93 117.9(4) . . ?
C93 C92 H92 121.1 . . ?
C92 C93 H93 118.8 . . ?
C94 C93 C92 122.4(4) . . ?
C94 C93 H93 118.8 . . ?
C93 C94 H94 121.0 . . ?
C93 C94 C95 117.9(3) . . ?
C95 C94 H94 121.0 . . ?
C90 C95 H95 120.3 . . ?
C94 C95 C90 119.3(3) . . ?
C94 C95 H95 120.3 . . ?
C90 C96 H96A 109.5 . . ?
C90 C96 H96B 109.5 . . ?
C90 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C101 C100 C105 118.1(2) . . ?
C101 C100 C106 121.0(2) . . ?
C105 C100 C106 120.9(2) . . ?
C100 C101 H101 119.5 . . ?
C100 C101 C102 120.9(2) . . ?
C102 C101 H101 119.5 . . ?
C101 C102 H102 119.9 . . ?
C101 C102 C103 120.3(2) . . ?
C103 C102 H102 119.9 . . ?
C102 C103 H103 120.4 . . ?
C104 C103 C102 119.3(3) . . ?
C104 C103 H103 120.4 . . ?
C103 C104 H104 119.8 . . ?
C103 C104 C105 120.5(2) . . ?
C105 C104 H104 119.8 . . ?
C100 C105 H105 119.5 . . ?
C104 C105 C100 120.9(2) . . ?
C104 C105 H105 119.5 . . ?
C100 C106 H10A 109.5 . . ?
C100 C106 H10B 109.5 . . ?
C100 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C116 C115 H115 120.0 . . ?
C116 C115 C120 120.0 . . ?
C120 C115 H115 120.0 . . ?
C115 C116 H116 120.0 . . ?
C115 C116 C117 120.0 . . ?
C117 C116 H116 120.0 . . ?
C116 C117 H117 120.0 . . ?
C118 C117 C116 120.0 . . ?
C118 C117 H117 120.0 . . ?
C117 C118 C119 120.0 . . ?
C117 C118 C121 119.90(8) . . ?
C119 C118 C121 120.10(8) . . ?
C118 C119 H119 120.0 . . ?
C120 C119 C118 120.0 . . ?
C120 C119 H119 120.0 . . ?
C115 C120 H120 120.0 . . ?
C119 C120 C115 120.0 . . ?
C119 C120 H120 120.0 . . ?
C118 C121 H12A 109.5 . . ?
C118 C121 H12B 109.5 . . ?
C118 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C131 C130 C135 120.0 . . ?
C131 C130 C136 120.3(4) . . ?
C135 C130 C136 119.7(4) . . ?
C130 C131 H131 120.0 . . ?
C130 C131 C132 120.0 . . ?
C132 C131 H131 120.0 . . ?
C131 C132 H132 120.0 . . ?
C133 C132 C131 120.0 . . ?
C133 C132 H132 120.0 . . ?
C132 C133 H133 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H133 120.0 . . ?
C133 C134 H134 120.0 . . ?
C133 C134 C135 120.0 . . ?
C135 C134 H134 120.0 . . ?
C130 C135 H135 120.0 . . ?
C134 C135 C130 120.0 . . ?
C134 C135 H135 120.0 . . ?
C130 C136 H13A 109.5 . . ?
C130 C136 H13B 109.5 . . ?
C130 C136 H13C 109.5 . . ?
H13A C136 H13B 109.5 . . ?
H13A C136 H13C 109.5 . . ?
H13B C136 H13C 109.5 . . ?
C138 C139 H139 120.0 . . ?
C138 C139 C140 120.0 . . ?
C140 C139 H139 120.0 . . ?
C139 C138 H138 120.0 . . ?
C137 C138 C139 120.0 . . ?
C137 C138 H138 120.0 . . ?
C138 C137 C142 120.0 . . ?
C138 C137 C143 116.9(12) . . ?
C142 C137 C143 123.1(12) . . ?
C137 C142 H142 120.0 . . ?
C137 C142 C141 120.0 . . ?
C141 C142 H142 120.0 . . ?
C142 C141 H141 120.0 . . ?
C140 C141 C142 120.0 . . ?
C140 C141 H141 120.0 . . ?
C139 C140 H140 120.0 . . ?
C141 C140 C139 120.0 . . ?
C141 C140 H140 120.0 . . ?
C137 C143 H14D 109.5 . . ?
C137 C143 H14E 109.5 . . ?
C137 C143 H14F 109.5 . . ?
H14D C143 H14E 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C1B C1A H1A 120.0 . . ?
C1B C1A C1C 120.0 . . ?
C1C C1A H1A 120.0 . . ?
C1A C1B H1B 120.0 . . ?
C1A C1B C1D 120.0 . . ?
C1D C1B H1B 120.0 . . ?
C1B C1D H1D 120.0 . . ?
C87 C1D C1B 120.0 . . ?
C87 C1D H1D 120.0 . . ?
C1D C87 C1E 120.0 . . ?
C1D C87 C1F 119.50(19) . . ?
C1E C87 C1F 119.5(2) . . ?
C87 C1E H1E 120.0 . . ?
C1C C1E C87 120.0 . . ?
C1C C1E H1E 120.0 . . ?
C1A C1C H1C 120.0 . . ?
C1E C1C C1A 120.0 . . ?
C1E C1C H1C 120.0 . . ?
C87 C1F H1FA 109.5 . . ?
C87 C1F H1FB 109.5 . . ?
C87 C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
C89 C108 H108 120.0 . . ?
C89 C108 C107 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C89 C88 119.5(9) . . ?
C97 C89 C108 120.0 . . ?
C97 C89 C88 120.5(9) . . ?
C89 C97 H97 120.0 . . ?
C89 C97 C98 120.0 . . ?
C98 C97 H97 120.0 . . ?
C97 C98 H98 120.0 . . ?
C99 C98 C97 120.0 . . ?
C99 C98 H98 120.0 . . ?
C98 C99 H99 120.0 . . ?
C107 C99 C98 120.0 . . ?
C107 C99 H99 120.0 . . ?
C108 C107 H107 120.0 . . ?
C99 C107 C108 120.0 . . ?
C99 C107 H107 120.0 . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C71 C110 H11A 109.5 . . ?
C71 C110 H11B 109.5 . . ?
C71 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C109 C73 H73A 109.5 . . ?
C109 C73 H73B 109.5 . . ?
C109 C73 H73C 109.5 . . ?
C67 C109 H109 109.0 . . ?
C73 C109 C67 116.1(12) . . ?
C73 C109 H109 109.0 . . ?
C111 C109 C67 104.1(8) . . ?
C111 C109 C73 109.3(13) . . ?
C111 C109 H109 109.0 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C31A N1A P1 174.12(18) . . ?
C74A N2A P2 175.46(18) . . ?

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
P1 C1 C2 C3 173.43(12) . . . . ?
P1 C1 C2 C7 -11.3(2) . . . . ?
P1 C1 C6 C5 -173.95(12) . . . . ?
P1 C1 C6 C19 8.8(2) . . . . ?
Na1 O3 C32 C33 -16.4(2) . . . . ?
Na1 O3 C43 C42 17.0(2) . . . . ?
Na1 O4 C33 C32 -66.59(18) . . . . ?
Na1 O4 C34 C35 63.9(2) . . . . ?
Na1 O5 C35 C34 38.7(3) . . . . ?
Na1 O5 C36 C37 -52.0(2) . . . . ?
Na1 O6 C37 C36 -45.5(2) . . . . ?
Na1 O6 C38 C39 55.73(19) . . . . ?
Na1 O7 C39 C38 38.0(2) . . . . ?
Na1 O7 C41 C40 56.9(3) . . . . ?
Na1 O8 C40 C41 36.8(3) . . . . ?
Na1 O8 C42 C43 68.42(16) . . . . ?
O1 P1 C1 C2 33.49(14) . . . . ?
O1 P1 C1 C6 -149.04(12) . . . . ?
O2 P1 O1 Na1 21.07(11) . . . . ?
O2 P1 C1 C2 172.81(12) . . . . ?
O2 P1 C1 C6 -9.71(15) . . . . ?
O3 C32 C33 O4 59.7(2) . . . . ?
O4 C34 C35 O5 -70.4(3) . . . . ?
O5 C36 C37 O6 63.4(3) . . . . ?
O6 C38 C39 O7 -61.7(2) . . . . ?
O8 C40 C41 O7 -63.2(3) . . . . ?
O8 C42 C43 O3 -62.9(2) . . . . ?
C1 P1 O1 Na1 156.62(7) . . . . ?
C1 C2 C3 C4 1.2(2) . . . . ?
C1 C2 C7 C8 107.49(18) . . . . ?
C1 C2 C7 C12 -80.17(19) . . . . ?
C1 C6 C19 C20 -100.92(18) . . . . ?
C1 C6 C19 C24 82.39(19) . . . . ?
C2 C1 C6 C5 3.6(2) . . . . ?
C2 C1 C6 C19 -173.69(14) . . . . ?
C2 C3 C4 C5 2.2(3) . . . . ?
C2 C7 C8 C9 170.79(15) . . . . ?
C2 C7 C8 C13 -8.0(2) . . . . ?
C2 C7 C12 C11 -170.26(15) . . . . ?
C2 C7 C12 C16 8.9(2) . . . . ?
C3 C2 C7 C8 -77.09(19) . . . . ?
C3 C2 C7 C12 95.25(18) . . . . ?
C3 C4 C5 C6 -2.7(3) . . . . ?
C4 C5 C6 C1 -0.2(2) . . . . ?
C4 C5 C6 C19 177.34(15) . . . . ?
C5 C6 C19 C20 81.73(18) . . . . ?
C5 C6 C19 C24 -94.96(18) . . . . ?
C6 C1 C2 C3 -4.1(2) . . . . ?
C6 C1 C2 C7 171.17(14) . . . . ?
C6 C19 C20 C21 -175.01(15) . . . . ?
C6 C19 C20 C25 7.0(2) . . . . ?
C6 C19 C24 C23 174.28(15) . . . . ?
C6 C19 C24 C28 -6.5(2) . . . . ?
C7 C2 C3 C4 -174.52(15) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C7 C8 C13 C14 104.29(18) . . . . ?
C7 C8 C13 C15 -133.08(16) . . . . ?
C7 C12 C16 C17 141.17(17) . . . . ?
C7 C12 C16 C18 -93.72(19) . . . . ?
C8 C7 C12 C11 2.0(2) . . . . ?
C8 C7 C12 C16 -178.82(15) . . . . ?
C8 C9 C10 C11 1.4(3) . . . . ?
C9 C8 C13 C14 -74.4(2) . . . . ?
C9 C8 C13 C15 48.2(2) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C10 C11 C12 C7 -1.0(3) . . . . ?
C10 C11 C12 C16 179.83(17) . . . . ?
C11 C12 C16 C17 -39.7(2) . . . . ?
C11 C12 C16 C18 85.4(2) . . . . ?
C12 C7 C8 C9 -1.3(2) . . . . ?
C12 C7 C8 C13 179.92(15) . . . . ?
C13 C8 C9 C10 178.37(16) . . . . ?
C19 C20 C21 C22 0.5(3) . . . . ?
C19 C20 C25 C26 -107.81(19) . . . . ?
C19 C20 C25 C27 126.40(18) . . . . ?
C19 C24 C28 C29 97.6(2) . . . . ?
C19 C24 C28 C30 -137.71(18) . . . . ?
C20 C19 C24 C23 -2.4(2) . . . . ?
C20 C19 C24 C28 176.88(16) . . . . ?
C20 C21 C22 C23 -1.8(3) . . . . ?
C21 C20 C25 C26 74.2(2) . . . . ?
C21 C20 C25 C27 -51.6(2) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C22 C23 C24 C19 1.1(3) . . . . ?
C22 C23 C24 C28 -178.18(18) . . . . ?
C23 C24 C28 C29 -83.2(2) . . . . ?
C23 C24 C28 C30 41.5(2) . . . . ?
C24 C19 C20 C21 1.6(2) . . . . ?
C24 C19 C20 C25 -176.37(15) . . . . ?
C25 C20 C21 C22 178.51(17) . . . . ?
C31 P1 O1 Na1 -97.25(9) . . . . ?
C31 P1 C1 C2 -77.95(13) . . . . ?
C31 P1 C1 C6 99.53(13) . . . . ?
C32 O3 C43 C42 -174.78(19) . . . . ?
C33 O4 C34 C35 174.49(19) . . . . ?
C34 O4 C33 C32 179.33(18) . . . . ?
C35 O5 C36 C37 171.5(2) . . . . ?
C36 O5 C35 C34 173.3(2) . . . . ?
C37 O6 C38 C39 -169.85(18) . . . . ?
C38 O6 C37 C36 -175.53(19) . . . . ?
C39 O7 C41 C40 -88.6(3) . . . . ?
C40 O8 C42 C43 -177.70(19) . . . . ?
C41 O7 C39 C38 -178.26(19) . . . . ?
C42 O8 C40 C41 -71.9(3) . . . . ?
C43 O3 C32 C33 175.64(19) . . . . ?
P2 C44 C45 C46 173.10(12) . . . . ?
P2 C44 C45 C50 -11.2(2) . . . . ?
P2 C44 C49 C48 -171.67(12) . . . . ?
P2 C44 C49 C62 10.7(2) . . . . ?
Na2 O11 C75 C76 71.6(2) . . . . ?
Na2 O11 C86 C85 -70.61(14) . . . . ?
Na2 O13 C78 C77 20.7(3) . . . . ?
Na2 O13 C79 C80 -13.5(2) . . . . ?
Na2 O14 C80 C79 -69.92(16) . . . . ?
Na2 O14 C81 C82 70.69(17) . . . . ?
Na2 O16 C84 C83 13.2(2) . . . . ?
Na2 O16 C85 C86 -12.3(2) . . . . ?
O9 P2 O10 Na2 40.82(12) . . . . ?
O9 P2 C44 C45 172.83(12) . . . . ?
O9 P2 C44 C49 -11.48(15) . . . . ?
O10 P2 C44 C45 33.16(14) . . . . ?
O10 P2 C44 C49 -151.15(12) . . . . ?
O11 C75 C76 O12 -58.8(3) . . . . ?
O12 C77 C78 O13 -63.9(3) . . . . ?
O13 C79 C80 O14 60.9(2) . . . . ?
O14 C81 C82 O15 -59.2(2) . . . . ?
O15 C83 C84 O16 -65.35(19) . . . . ?
O16 C85 C86 O11 60.8(2) . . . . ?
C44 P2 O10 Na2 176.69(8) . . . . ?
C44 C45 C46 C47 -0.9(2) . . . . ?
C44 C45 C50 C51 -81.4(2) . . . . ?
C44 C45 C50 C55 106.13(18) . . . . ?
C44 C49 C62 C63 -102.40(19) . . . . ?
C44 C49 C62 C67 86.4(2) . . . . ?
C45 C44 C49 C48 4.1(2) . . . . ?
C45 C44 C49 C62 -173.53(14) . . . . ?
C45 C46 C47 C48 3.0(3) . . . . ?
C45 C50 C51 C52 -172.56(15) . . . . ?
C45 C50 C51 C56 5.9(2) . . . . ?
C45 C50 C55 C54 173.05(15) . . . . ?
C45 C50 C55 C59 -5.1(2) . . . . ?
C46 C45 C50 C51 94.49(18) . . . . ?
C46 C45 C50 C55 -77.95(19) . . . . ?
C46 C47 C48 C49 -1.4(3) . . . . ?
C47 C48 C49 C44 -2.1(2) . . . . ?
C47 C48 C49 C62 175.81(15) . . . . ?
C48 C49 C62 C63 79.82(18) . . . . ?
C48 C49 C62 C67 -91.38(18) . . . . ?
C49 C44 C45 C46 -2.6(2) . . . . ?
C49 C44 C45 C50 173.10(14) . . . . ?
C49 C62 C63 C64 -167.38(15) . . . . ?
C49 C62 C63 C68 13.4(2) . . . . ?
C49 C62 C67 C66 166.59(15) . . . . ?
C49 C62 C67 C71 -16.8(3) . . . . ?
C49 C62 C67 C109 -0.8(6) . . . . ?
C50 C45 C46 C47 -177.11(15) . . . . ?
C50 C51 C52 C53 -0.3(3) . . . . ?
C50 C51 C56 C57 134.34(18) . . . . ?
C50 C51 C56 C58 -98.8(2) . . . . ?
C50 C55 C59 C60 -136.30(17) . . . . ?
C50 C55 C59 C61 100.2(2) . . . . ?
C51 C50 C55 C54 0.8(2) . . . . ?
C51 C50 C55 C59 -177.35(16) . . . . ?
C51 C52 C53 C54 0.2(3) . . . . ?
C52 C51 C56 C57 -47.3(2) . . . . ?
C52 C51 C56 C58 79.6(3) . . . . ?
C52 C53 C54 C55 0.5(3) . . . . ?
C53 C54 C55 C50 -0.9(3) . . . . ?
C53 C54 C55 C59 177.26(17) . . . . ?
C54 C55 C59 C60 45.6(2) . . . . ?
C54 C55 C59 C61 -78.0(2) . . . . ?
C55 C50 C51 C52 -0.2(2) . . . . ?
C55 C50 C51 C56 178.23(16) . . . . ?
C56 C51 C52 C53 -178.72(17) . . . . ?
C62 C63 C64 C65 0.0(3) . . . . ?
C62 C63 C68 C69 122.44(18) . . . . ?
C62 C63 C68 C70 -112.99(19) . . . . ?
C62 C67 C71 C72 -131.9(3) . . . . ?
C62 C67 C71 C110 103.9(5) . . . . ?
C62 C67 C109 C73 135.5(14) . . . . ?
C62 C67 C109 C111 -104.4(13) . . . . ?
C63 C62 C67 C66 -4.5(2) . . . . ?
C63 C62 C67 C71 172.1(2) . . . . ?
C63 C62 C67 C109 -171.9(6) . . . . ?
C63 C64 C65 C66 -2.8(3) . . . . ?
C64 C63 C68 C69 -56.7(2) . . . . ?
C64 C63 C68 C70 67.8(2) . . . . ?
C64 C65 C66 C67 1.9(3) . . . . ?
C65 C66 C67 C62 1.7(3) . . . . ?
C65 C66 C67 C71 -175.0(2) . . . . ?
C65 C66 C67 C109 169.1(6) . . . . ?
C66 C67 C71 C72 44.6(5) . . . . ?
C66 C67 C71 C110 -79.5(6) . . . . ?
C66 C67 C109 C73 -31.6(18) . . . . ?
C66 C67 C109 C111 88.5(16) . . . . ?
C67 C62 C63 C64 3.7(2) . . . . ?
C67 C62 C63 C68 -175.52(15) . . . . ?
C68 C63 C64 C65 179.19(17) . . . . ?
C74 P2 O10 Na2 -77.44(10) . . . . ?
C74 P2 C44 C45 -77.53(13) . . . . ?
C74 P2 C44 C49 98.16(13) . . . . ?
C75 O11 C86 C85 167.10(17) . . . . ?
C76 O12 C77 C78 177.77(19) . . . . ?
C77 O12 C76 C75 -82.6(2) . . . . ?
C78 O13 C79 C80 -179.62(19) . . . . ?
C79 O13 C78 C77 -175.2(2) . . . . ?
C80 O14 C81 C82 -178.60(16) . . . . ?
C81 O14 C80 C79 167.25(17) . . . . ?
C82 O15 C83 C84 177.85(16) . . . . ?
C83 O15 C82 C81 -76.1(2) . . . . ?
C84 O16 C85 C86 172.32(16) . . . . ?
C85 O16 C84 C83 -172.18(16) . . . . ?
C86 O11 C75 C76 -178.13(18) . . . . ?
C90 C91 C92 C93 0.6(6) . . . . ?
C91 C90 C95 C94 -1.2(5) . . . . ?
C91 C92 C93 C94 -1.3(6) . . . . ?
C92 C93 C94 C95 0.8(5) . . . . ?
C93 C94 C95 C90 0.5(4) . . . . ?
C95 C90 C91 C92 0.6(6) . . . . ?
C96 C90 C91 C92 -176.7(5) . . . . ?
C96 C90 C95 C94 176.4(4) . . . . ?
C100 C101 C102 C103 -0.7(4) . . . . ?
C101 C100 C105 C104 -0.2(3) . . . . ?
C101 C102 C103 C104 -0.3(4) . . . . ?
C102 C103 C104 C105 1.1(4) . . . . ?
C103 C104 C105 C100 -0.8(3) . . . . ?
C105 C100 C101 C102 1.0(3) . . . . ?
C106 C100 C101 C102 -178.5(2) . . . . ?
C106 C100 C105 C104 179.2(2) . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
C116 C115 C120 C119 0.0 . . . . ?
C116 C117 C118 C119 0.0 . . . . ?
C116 C117 C118 C121 179.7(4) . . . . ?
C117 C118 C119 C120 0.0 . . . . ?
C118 C119 C120 C115 0.0 . . . . ?
C120 C115 C116 C117 0.0 . . . . ?
C121 C118 C119 C120 -179.7(4) . . . . ?
C130 C131 C132 C133 0.0 . . . . ?
C131 C130 C135 C134 0.0 . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C133 C134 C135 C130 0.0 . . . . ?
C135 C130 C131 C132 0.0 . . . . ?
C136 C130 C131 C132 -179.8(4) . . . . ?
C136 C130 C135 C134 179.8(4) . . . . ?
C139 C138 C137 C142 0.0 . . . . ?
C139 C138 C137 C143 177.4(11) . . . . ?
C138 C139 C140 C141 0.0 . . . . ?
C138 C137 C142 C141 0.0 . . . . ?
C137 C142 C141 C140 0.0 . . . . ?
C142 C141 C140 C139 0.0 . . . . ?
C140 C139 C138 C137 0.0 . . . . ?
C143 C137 C142 C141 -177.2(12) . . . . ?
C1A C1B C1D C87 0.0 . . . . ?
C1B C1A C1C C1E 0.0 . . . . ?
C1B C1D C87 C1E 0.0 . . . . ?
C1B C1D C87 C1F -168(2) . . . . ?
C1D C87 C1E C1C 0.0 . . . . ?
C87 C1E C1C C1A 0.0 . . . . ?
C1C C1A C1B C1D 0.0 . . . . ?
C1F C87 C1E C1C 168(2) . . . . ?
C108 C89 C97 C98 0.0 . . . . ?
C89 C108 C107 C99 0.0 . . . . ?
C89 C97 C98 C99 0.0 . . . . ?
C97 C98 C99 C107 0.0 . . . . ?
C98 C99 C107 C108 0.0 . . . . ?
C107 C108 C89 C97 0.0 . . . . ?
C107 C108 C89 C88 -179.1(12) . . . . ?
C88 C89 C97 C98 179.1(12) . . . . ?
N1A P1 O1 Na1 -97.25(9) . . . . ?
N1A P1 C1 C2 -77.95(13) . . . . ?
N1A P1 C1 C6 99.53(13) . . . . ?
N2A P2 O10 Na2 -77.44(10) . . . . ?
N2A P2 C44 C45 -77.53(13) . . . . ?
N2A P2 C44 C49 98.16(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ax2813_cmpd_2S2
_database_code_depnum_ccdc_archive 'CCDC 2427595'
loop_
_audit_author_name
_audit_author_address
'Fabian Dankert'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2025-01-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H61 K N O6 P S2, 2.001(C7 H8)'
_chemical_formula_sum            'C57.01 H77.01 K N O6 P S2'
_chemical_formula_weight         1006.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4061(7)
_cell_length_b                   40.667(2)
_cell_length_c                   22.5868(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.183(3)
_cell_angle_gamma                90
_cell_volume                     11393.0(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9724
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      66.77
_cell_measurement_theta_min      3.80
_shelx_estimated_absorpt_T_max   0.848
_shelx_estimated_absorpt_T_min   0.577
_exptl_absorpt_coefficient_mu    2.134
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            118615
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.840
_diffrn_reflns_theta_max         66.840
_diffrn_reflns_theta_min         2.173
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18092
_reflns_number_total             20120
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1422
_refine_ls_number_reflns         20120
_refine_ls_number_restraints     387
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+2.9652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0912
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1P-C1R
 1.55 with sigma of 0.01
 C102-C107 \\sim C1B-C1C
 with sigma of 0.02
 C102-C103 \\sim C1B-C1G
 with sigma of 0.02
 C102-C101 \\sim C1B-C1A
 with sigma of 0.02
 C109-C110 \\sim C1K-C1L
 with sigma of 0.02
 C109-C108 \\sim C1K-C1I
 with sigma of 0.02
 C105-C103 \\sim C1E-C1G
 with sigma of 0.04
 C107-C106 \\sim C1C-C1D
 with sigma of 0.02
 C110-C112 \\sim C1L-C1N
 with sigma of 0.04
 C103-C101 \\sim C1G-C1A
 with sigma of 0.04
 C110-C111 \\sim C1L-C1M
 with sigma of 0.02
 C106-C105 \\sim C1D-C1E
 with sigma of 0.02
 C111-C112 \\sim C1M-C1N
 with sigma of 0.02
 C105-C104 \\sim C1E-C1F
 with sigma of 0.02
 C111-C113 \\sim C1M-C1O
 with sigma of 0.04
 C104-C103 \\sim C1F-C1G
 with sigma of 0.02
 C112-C113 \\sim C1N-C1O
 with sigma of 0.02
 C106-C104 \\sim C1D-C1F
 with sigma of 0.04
 C114-C113 \\sim C1J-C1O
 with sigma of 0.02
 C102-C106 \\sim C1B-C1D
 with sigma of 0.04
 C110-C108 \\sim C1L-C1I
 with sigma of 0.04
 C102-C104 \\sim C1B-C1F
 with sigma of 0.04
 C114-C109 \\sim C1J-C1K
 with sigma of 0.02
 C107-C105 \\sim C1C-C1E
 with sigma of 0.04
 C114-C110 \\sim C1J-C1L
 with sigma of 0.04
 C114-C112 \\sim C1J-C1N
 with sigma of 0.04
 C107-C103 \\sim C1C-C1G
 with sigma of 0.04
 C107-C101 \\sim C1C-C1A
 with sigma of 0.04
 C114-C108 \\sim C1J-C1I
 with sigma of 0.04
 C109-C111 \\sim C1K-C1M
 with sigma of 0.04
 C109-C113 \\sim C1K-C1O
 with sigma of 0.04
 C95-C96 \\sim C95A-C96A
 with sigma of 0.02
 C100-C99 \\sim C1H-C99A
 with sigma of 0.02
 C95-C94 \\sim C95A-C94A
 with sigma of 0.02
 C97-C99 \\sim C97A-C99A
 with sigma of 0.04
 C95-C99 \\sim C95A-C99A
 with sigma of 0.04
 C100-C95 \\sim C1H-C95A
 with sigma of 0.02
 C96-C94 \\sim C96A-C94A
 with sigma of 0.04
 C96-C97 \\sim C96A-C97A
 with sigma of 0.02
 C95-C97 \\sim C95A-C97A
 with sigma of 0.04
 C97-C98 \\sim C97A-C98A
 with sigma of 0.02
 C96-C98 \\sim C96A-C98A
 with sigma of 0.04
 C98-C99 \\sim C98A-C99A
 with sigma of 0.02
 C100-C96 \\sim C1H-C96A
 with sigma of 0.04
 C100-C98 \\sim C1H-C98A
 with sigma of 0.04
 C100-C94 \\sim C1H-C94A
 with sigma of 0.04
 C1P-C1Q \\sim C1P-C1S
 with sigma of 0.001
3. Rigid bond restraints
 C114, C109, C113, C110, C108, C112, C111
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C101, C102, C103, C104, C105, C106, C107
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1N, C1I, C1K, C1J, C1L, C1O, C1M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1A, C1B, C1C, C1G, C1D, C1F, C1E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C112, C114, C109, C113, C110, C108, C111
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C98A, C1H, C95A, C99A, C96A, C94A, C97A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1S, C1R, C1Q, C1V, C1U, C1T
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C114) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C113) \\sim Ueq,
Uanis(C110) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C112) \\sim Ueq,
Uanis(C111) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C102) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C107) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C1G)
\\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1F) \\sim Ueq, Uanis(C1E) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C113) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C110) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C112) \\sim Ueq,
Uanis(C111) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1N) \\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C1K) \\sim Ueq, Uanis(C1J)
\\sim Ueq, Uanis(C1L) \\sim Ueq, Uanis(C1O) \\sim Ueq, Uanis(C1M) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C98A) \\sim Ueq, Uanis(C1H) \\sim Ueq, Uanis(C95A) \\sim Ueq, Uanis(C99A)
\\sim Ueq, Uanis(C96A) \\sim Ueq, Uanis(C94A) \\sim Ueq, Uanis(C97A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1S) \\sim Ueq, Uanis(C1P) \\sim Ueq, Uanis(C1R) \\sim Ueq, Uanis(C1Q)
\\sim Ueq, Uanis(C1V) \\sim Ueq, Uanis(C1T) \\sim Ueq, Uanis(C1U) \\sim Ueq, :
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 1*[Sof(C114)+Sof(H114)+Sof(C109)+Sof(C110)+Sof(H110)+Sof(C111)+Sof(H111)+
 Sof(C112)+Sof(H112)+Sof(C113)+Sof(H113)+Sof(C108)+Sof(H10D)+Sof(H10E)+
 Sof(H10F)]+1*[Sof(C1I)+Sof(H1IA)+Sof(H1IB)+Sof(H1IC)+Sof(C1J)+Sof(H1J)+
 Sof(C1K)+Sof(C1L)+Sof(H1L)+Sof(C1M)+Sof(H1M)+Sof(C1N)+Sof(H1N)+Sof(C1O)+
 Sof(H1O)]+1*[Sof(C1P)+Sof(H1PA)+Sof(H1PB)+Sof(H1PC)+Sof(C1Q)+Sof(H1Q)+Sof(C1R)+
 Sof(C1S)+Sof(H1S)+Sof(C1T)+Sof(H1T)+Sof(C1U)+Sof(H1U)+Sof(C1V)+Sof(H1V)]=1
 with esd of 0.001
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(C1C)=Sof(H1C)=Sof(C1D)=
 Sof(H1D)=Sof(C1E)=Sof(H1E)=Sof(C1F)=Sof(H1F)=Sof(C1G)=Sof(H1G)=1-FVAR(1)
 Sof(C102)=Sof(C107)=Sof(H107)=Sof(C106)=Sof(H106)=Sof(C105)=Sof(H105)=
 Sof(C104)=Sof(H104)=Sof(C103)=Sof(H103)=Sof(C101)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=FVAR(1)
 Sof(C1H)=Sof(H1H)=Sof(C95A)=Sof(C96A)=Sof(H96A)=Sof(C97A)=Sof(H97A)=Sof(C98A)=
 Sof(H98A)=Sof(C99A)=Sof(H99A)=Sof(C94A)=Sof(H94D)=Sof(H94E)=Sof(H94F)=1-FVAR(2)
 Sof(C100)=Sof(H100)=Sof(C95)=Sof(C96)=Sof(H96)=Sof(C97)=Sof(H97)=Sof(C98)=
 Sof(H98)=Sof(C99)=Sof(H99)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=FVAR(2)
 Sof(C114)=Sof(H114)=Sof(C109)=Sof(C110)=Sof(H110)=Sof(C111)=Sof(H111)=
 Sof(C112)=Sof(H112)=Sof(C113)=Sof(H113)=Sof(C108)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=FVAR(3)
 Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(H1IC)=Sof(C1J)=Sof(H1J)=Sof(C1K)=Sof(C1L)=
 Sof(H1L)=Sof(C1M)=Sof(H1M)=Sof(C1N)=Sof(H1N)=Sof(C1O)=Sof(H1O)=FVAR(4)
 Sof(C1P)=Sof(H1PA)=Sof(H1PB)=Sof(H1PC)=Sof(C1Q)=Sof(H1Q)=Sof(C1R)=Sof(C1S)=
 Sof(H1S)=Sof(C1T)=Sof(H1T)=Sof(C1U)=Sof(H1U)=Sof(C1V)=Sof(H1V)=FVAR(5)
6.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28), C56(H56), C59(H59), C68(H68), C71(H71)
6.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C75(H75A,H75B), C76(H76A,H76B),
  C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,
 H81B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B),
 C86(H86A,H86B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C21(H21), C22(H22),
 C23(H23), C46(H46), C47(H47), C48(H48), C52(H52), C53(H53), C54(H54), C64(H64),
  C65(H65), C66(H66), C107(H107), C106(H106), C105(H105), C104(H104),
 C103(H103), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93), C1C(H1C),
 C1D(H1D), C1E(H1E), C1F(H1F), C1G(H1G), C100(H100), C96(H96), C97(H97),
 C98(H98), C99(H99), C1H(H1H), C96A(H96A), C97A(H97A), C98A(H98A), C99A(H99A),
 C114(H114), C110(H110), C111(H111), C112(H112), C113(H113), C1J(H1J), C1L(H1L),
  C1M(H1M), C1N(H1N), C1O(H1O), C1Q(H1Q), C1S(H1S), C1T(H1T), C1U(H1U), C1V(H1V)
6.d Fitted hexagon refined as free rotating group:
 C88(C89,C90,C91,C92,C93), C1B(C1C,C1D,C1E,C1F,C1G), C100(C95,C96,C97,C98,C99),
  C1H(C95A,C96A,C97A,C98A,C99A), C114(C109,C110,C111,C112,C113), C1J(C1K,C1L,
 C1M,C1N,C1O), C1Q(C1R,C1S,C1T,C1U,C1V)
6.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C),
 C61(H61A,H61B,H61C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,H72B,
 H72C), C73(H73A,H73B,H73C), C101(H10A,H10B,H10C), C87(H87A,H87B,H87C),
 C1A(H1AA,H1AB,H1AC), C94(H94A,H94B,H94C), C94A(H94D,H94E,H94F), C108(H10D,H10E,
 H10F), C1I(H1IA,H1IB,H1IC), C1P(H1PA,H1PB,H1PC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.63756(3) 0.49759(2) 0.72564(2) 0.02130(7) Uani 1 1 d . . . . .
S1 S 0.51461(3) 0.46788(2) 0.71529(2) 0.03043(8) Uani 1 1 d . . . . .
S2 S 0.61864(3) 0.54070(2) 0.76345(2) 0.03152(8) Uani 1 1 d . . . . .
K1 K 0.36547(2) 0.53711(2) 0.70834(2) 0.02753(7) Uani 1 1 d . . . . .
N1 N 0.66082(12) 0.51524(5) 0.60018(6) 0.0487(4) Uani 1 1 d . . . . .
O1 O 0.22225(8) 0.48542(2) 0.74377(5) 0.0302(2) Uani 1 1 d . . . . .
O2 O 0.30759(9) 0.53022(3) 0.82649(5) 0.0319(2) Uani 1 1 d . . . . .
O3 O 0.35724(9) 0.59338(2) 0.78266(5) 0.0315(2) Uani 1 1 d . . . . .
O4 O 0.25984(9) 0.59773(3) 0.67107(5) 0.0351(2) Uani 1 1 d . . . . .
O5 O 0.35224(10) 0.55629(3) 0.58682(5) 0.0413(3) Uani 1 1 d . . . . .
O6 O 0.27675(9) 0.49389(3) 0.62440(5) 0.0347(2) Uani 1 1 d . . . . .
C1 C 0.75958(10) 0.47867(3) 0.75963(6) 0.0205(2) Uani 1 1 d . . . . .
C2 C 0.74956(11) 0.46244(3) 0.81475(6) 0.0228(3) Uani 1 1 d . . . . .
C3 C 0.84254(12) 0.45403(4) 0.84703(6) 0.0285(3) Uani 1 1 d . . . . .
H3 H 0.835842 0.443571 0.884383 0.034 Uiso 1 1 calc R U . . .
C4 C 0.94443(12) 0.46056(4) 0.82600(7) 0.0320(3) Uani 1 1 d . . . . .
H4 H 1.006731 0.455449 0.849374 0.038 Uiso 1 1 calc R U . . .
C5 C 0.95445(11) 0.47453(4) 0.77086(6) 0.0281(3) Uani 1 1 d . . . . .
H5 H 1.024262 0.478210 0.755672 0.034 Uiso 1 1 calc R U . . .
C6 C 0.86374(11) 0.48338(3) 0.73691(6) 0.0229(3) Uani 1 1 d . . . . .
C7 C 0.64564(11) 0.45101(3) 0.84149(6) 0.0253(3) Uani 1 1 d . . . . .
C8 C 0.59844(12) 0.46891(4) 0.88723(6) 0.0301(3) Uani 1 1 d . . . . .
C9 C 0.50545(13) 0.45612(5) 0.91300(7) 0.0410(4) Uani 1 1 d . . . . .
H9 H 0.471502 0.468173 0.943447 0.049 Uiso 1 1 calc R U . . .
C10 C 0.46248(14) 0.42653(5) 0.89508(8) 0.0461(4) Uani 1 1 d . . . . .
H10 H 0.399033 0.418393 0.912816 0.055 Uiso 1 1 calc R U . . .
C11 C 0.51169(14) 0.40860(4) 0.85124(8) 0.0404(4) Uani 1 1 d . . . . .
H11 H 0.482631 0.387875 0.839875 0.048 Uiso 1 1 calc R U . . .
C12 C 0.60307(12) 0.42037(4) 0.82340(7) 0.0305(3) Uani 1 1 d . . . . .
C13 C 0.64748(13) 0.50047(4) 0.91086(6) 0.0329(3) Uani 1 1 d . . . . .
H13 H 0.700073 0.508593 0.881249 0.039 Uiso 1 1 calc R U . . .
C14 C 0.56249(16) 0.52717(5) 0.91898(8) 0.0460(4) Uani 1 1 d . . . . .
H14A H 0.521297 0.530121 0.881873 0.069 Uiso 1 1 calc R U . . .
H14B H 0.598018 0.547893 0.929874 0.069 Uiso 1 1 calc R U . . .
H14C H 0.513600 0.520633 0.950418 0.069 Uiso 1 1 calc R U . . .
C15 C 0.70937(14) 0.49436(5) 0.96933(7) 0.0415(4) Uani 1 1 d . . . . .
H15A H 0.659786 0.485845 0.998872 0.062 Uiso 1 1 calc R U . . .
H15B H 0.741086 0.515041 0.983551 0.062 Uiso 1 1 calc R U . . .
H15C H 0.766783 0.478270 0.962914 0.062 Uiso 1 1 calc R U . . .
C16 C 0.65655(14) 0.40021(4) 0.77558(8) 0.0381(4) Uani 1 1 d . . . . .
H16 H 0.691279 0.415925 0.747762 0.046 Uiso 1 1 calc R U . . .
C17 C 0.57795(17) 0.37906(5) 0.73932(9) 0.0510(4) Uani 1 1 d . . . . .
H17A H 0.548591 0.361766 0.764549 0.077 Uiso 1 1 calc R U . . .
H17B H 0.615810 0.368993 0.706251 0.077 Uiso 1 1 calc R U . . .
H17C H 0.518955 0.392825 0.723863 0.077 Uiso 1 1 calc R U . . .
C18 C 0.74562(19) 0.37869(5) 0.80287(13) 0.0675(6) Uani 1 1 d . . . . .
H18A H 0.798400 0.392626 0.823783 0.101 Uiso 1 1 calc R U . . .
H18B H 0.781465 0.366473 0.771472 0.101 Uiso 1 1 calc R U . . .
H18C H 0.714074 0.363175 0.830835 0.101 Uiso 1 1 calc R U . . .
C19 C 0.88502(10) 0.49520(3) 0.67526(6) 0.0241(3) Uani 1 1 d . . . . .
C20 C 0.90969(11) 0.52837(4) 0.66471(6) 0.0277(3) Uani 1 1 d . . . . .
C21 C 0.93089(12) 0.53792(4) 0.60678(7) 0.0342(3) Uani 1 1 d . . . . .
H21 H 0.948744 0.560172 0.598775 0.041 Uiso 1 1 calc R U . . .
C22 C 0.92631(13) 0.51546(4) 0.56085(7) 0.0364(3) Uani 1 1 d . . . . .
H22 H 0.938096 0.522561 0.521433 0.044 Uiso 1 1 calc R U . . .
C23 C 0.90479(12) 0.48291(4) 0.57195(7) 0.0340(3) Uani 1 1 d . . . . .
H23 H 0.903208 0.467674 0.540064 0.041 Uiso 1 1 calc R U . . .
C24 C 0.88523(11) 0.47187(4) 0.62913(6) 0.0282(3) Uani 1 1 d . . . . .
C25 C 0.91242(12) 0.55340(4) 0.71451(7) 0.0336(3) Uani 1 1 d . . . . .
H25 H 0.871554 0.543881 0.748146 0.040 Uiso 1 1 calc R U . . .
C26 C 0.85761(17) 0.58574(4) 0.69699(10) 0.0512(5) Uani 1 1 d . . . . .
H26A H 0.900635 0.596989 0.667236 0.077 Uiso 1 1 calc R U . . .
H26B H 0.851588 0.599789 0.732019 0.077 Uiso 1 1 calc R U . . .
H26C H 0.785485 0.581181 0.680476 0.077 Uiso 1 1 calc R U . . .
C27 C 1.02776(15) 0.55943(5) 0.73666(9) 0.0525(5) Uani 1 1 d . . . . .
H27A H 1.060285 0.538543 0.749238 0.079 Uiso 1 1 calc R U . . .
H27B H 1.027147 0.574670 0.770262 0.079 Uiso 1 1 calc R U . . .
H27C H 1.069935 0.568957 0.704701 0.079 Uiso 1 1 calc R U . . .
C28 C 0.86230(13) 0.43551(4) 0.63983(7) 0.0328(3) Uani 1 1 d . . . . .
H28 H 0.863019 0.431914 0.683631 0.039 Uiso 1 1 calc R U . . .
C29 C 0.75160(15) 0.42546(5) 0.61601(9) 0.0470(4) Uani 1 1 d . . . . .
H29A H 0.696211 0.438763 0.634963 0.071 Uiso 1 1 calc R U . . .
H29B H 0.739256 0.402156 0.624624 0.071 Uiso 1 1 calc R U . . .
H29C H 0.747979 0.428973 0.573090 0.071 Uiso 1 1 calc R U . . .
C30 C 0.94962(16) 0.41339(5) 0.61389(11) 0.0539(5) Uani 1 1 d . . . . .
H30A H 0.950586 0.416231 0.570817 0.081 Uiso 1 1 calc R U . . .
H30B H 0.933987 0.390370 0.623251 0.081 Uiso 1 1 calc R U . . .
H30C H 1.020079 0.419437 0.631022 0.081 Uiso 1 1 calc R U . . .
C31 C 0.66717(11) 0.50737(4) 0.64897(6) 0.0314(3) Uani 1 1 d . . . . .
C32 C 0.25689(12) 0.47555(4) 0.80163(7) 0.0332(3) Uani 1 1 d . . . . .
H32A H 0.334025 0.469319 0.801436 0.040 Uiso 1 1 calc R U . . .
H32B H 0.214758 0.456247 0.814489 0.040 Uiso 1 1 calc R U . . .
C33 C 0.24057(13) 0.50369(4) 0.84346(7) 0.0345(3) Uani 1 1 d . . . . .
H33A H 0.164088 0.510648 0.842143 0.041 Uiso 1 1 calc R U . . .
H33B H 0.259219 0.496796 0.884443 0.041 Uiso 1 1 calc R U . . .
C34 C 0.29652(14) 0.55825(4) 0.86366(7) 0.0362(3) Uani 1 1 d . . . . .
H34A H 0.313273 0.552261 0.905325 0.043 Uiso 1 1 calc R U . . .
H34B H 0.221588 0.566580 0.861208 0.043 Uiso 1 1 calc R U . . .
C35 C 0.37367(14) 0.58435(4) 0.84314(7) 0.0357(3) Uani 1 1 d . . . . .
H35A H 0.365548 0.604136 0.868184 0.043 Uiso 1 1 calc R U . . .
H35B H 0.448392 0.576211 0.848759 0.043 Uiso 1 1 calc R U . . .
C36 C 0.26469(13) 0.61335(4) 0.77277(7) 0.0347(3) Uani 1 1 d . . . . .
H36A H 0.266028 0.632263 0.800379 0.042 Uiso 1 1 calc R U . . .
H36B H 0.198499 0.600440 0.779721 0.042 Uiso 1 1 calc R U . . .
C37 C 0.26519(14) 0.62534(4) 0.71011(7) 0.0362(3) Uani 1 1 d . . . . .
H37A H 0.202626 0.639968 0.702565 0.043 Uiso 1 1 calc R U . . .
H37B H 0.331840 0.638027 0.703138 0.043 Uiso 1 1 calc R U . . .
C38 C 0.27462(19) 0.60755(5) 0.61168(8) 0.0519(5) Uani 1 1 d . . . . .
H38A H 0.346484 0.617779 0.607545 0.062 Uiso 1 1 calc R U . . .
H38B H 0.219098 0.623896 0.599841 0.062 Uiso 1 1 calc R U . . .
C39 C 0.2655(2) 0.57770(5) 0.57294(8) 0.0602(6) Uani 1 1 d . . . . .
H39A H 0.196104 0.566419 0.579661 0.072 Uiso 1 1 calc R U . . .
H39B H 0.267837 0.584226 0.530763 0.072 Uiso 1 1 calc R U . . .
C40 C 0.35256(16) 0.52729(4) 0.55061(8) 0.0449(4) Uani 1 1 d . . . . .
H40A H 0.422365 0.515808 0.556354 0.054 Uiso 1 1 calc R U . . .
H40B H 0.346145 0.533835 0.508473 0.054 Uiso 1 1 calc R U . . .
C41 C 0.26336(16) 0.50411(4) 0.56440(7) 0.0435(4) Uani 1 1 d . . . . .
H41A H 0.192816 0.515162 0.558632 0.052 Uiso 1 1 calc R U . . .
H41B H 0.265627 0.484812 0.537741 0.052 Uiso 1 1 calc R U . . .
C42 C 0.19555(12) 0.47150(4) 0.64212(7) 0.0365(3) Uani 1 1 d . . . . .
H42A H 0.190261 0.453021 0.613681 0.044 Uiso 1 1 calc R U . . .
H42B H 0.124850 0.482766 0.642827 0.044 Uiso 1 1 calc R U . . .
C43 C 0.22451(12) 0.45881(4) 0.70252(7) 0.0333(3) Uani 1 1 d . . . . .
H43A H 0.172536 0.441623 0.714141 0.040 Uiso 1 1 calc R U . . .
H43B H 0.297418 0.448911 0.702393 0.040 Uiso 1 1 calc R U . . .
P2 P 0.31259(3) 0.74759(2) 0.68096(2) 0.02163(7) Uani 1 1 d . . . . .
S3 S 0.43494(3) 0.76882(2) 0.72148(2) 0.02919(8) Uani 1 1 d . . . . .
S4 S 0.33745(3) 0.72025(2) 0.61065(2) 0.03324(9) Uani 1 1 d . . . . .
K2 K 0.59555(2) 0.71387(2) 0.66769(2) 0.02766(7) Uani 1 1 d . . . . .
N2 N 0.26682(12) 0.69745(3) 0.77093(7) 0.0426(3) Uani 1 1 d . . . . .
O7 O 0.67618(9) 0.74071(3) 0.77406(5) 0.0346(2) Uani 1 1 d . . . . .
O8 O 0.61817(9) 0.67486(3) 0.77448(5) 0.0373(2) Uani 1 1 d . . . . .
O9 O 0.55366(10) 0.64630(3) 0.66550(5) 0.0389(3) Uani 1 1 d . . . . .
O10 O 0.61796(9) 0.67785(3) 0.55923(5) 0.0381(2) Uani 1 1 d . . . . .
O11 O 0.64728(9) 0.74554(3) 0.56291(5) 0.0365(2) Uani 1 1 d . . . . .
O12 O 0.73160(8) 0.77219(3) 0.66859(5) 0.0323(2) Uani 1 1 d . . . . .
C44 C 0.19768(10) 0.77544(3) 0.66564(5) 0.0206(2) Uani 1 1 d . . . . .
C45 C 0.21730(11) 0.80469(3) 0.63341(6) 0.0223(3) Uani 1 1 d . . . . .
C46 C 0.12960(12) 0.82343(3) 0.61325(6) 0.0270(3) Uani 1 1 d . . . . .
H46 H 0.142634 0.843111 0.591890 0.032 Uiso 1 1 calc R U . . .
C47 C 0.02432(12) 0.81417(4) 0.62349(7) 0.0298(3) Uani 1 1 d . . . . .
H47 H -0.034124 0.826654 0.607547 0.036 Uiso 1 1 calc R U . . .
C48 C 0.00535(11) 0.78657(3) 0.65714(6) 0.0271(3) Uani 1 1 d . . . . .
H48 H -0.066781 0.780461 0.665217 0.033 Uiso 1 1 calc R U . . .
C49 C 0.09025(11) 0.76741(3) 0.67959(6) 0.0230(3) Uani 1 1 d . . . . .
C50 C 0.32537(11) 0.81939(3) 0.61843(6) 0.0259(3) Uani 1 1 d . . . . .
C51 C 0.37539(12) 0.84150(3) 0.65850(7) 0.0302(3) Uani 1 1 d . . . . .
C52 C 0.46643(13) 0.85858(4) 0.64045(9) 0.0428(4) Uani 1 1 d . . . . .
H52 H 0.500360 0.873678 0.666979 0.051 Uiso 1 1 calc R U . . .
C53 C 0.50821(14) 0.85409(5) 0.58517(10) 0.0516(5) Uani 1 1 d . . . . .
H53 H 0.570562 0.865888 0.573833 0.062 Uiso 1 1 calc R U . . .
C54 C 0.45947(15) 0.83247(5) 0.54641(8) 0.0484(5) Uani 1 1 d . . . . .
H54 H 0.489172 0.829356 0.508388 0.058 Uiso 1 1 calc R U . . .
C55 C 0.36690(13) 0.81487(4) 0.56158(7) 0.0344(3) Uani 1 1 d . . . . .
C56 C 0.33030(13) 0.84798(4) 0.71938(7) 0.0355(3) Uani 1 1 d . . . . .
H56 H 0.290031 0.827864 0.731553 0.043 Uiso 1 1 calc R U . . .
C57 C 0.25039(19) 0.87647(5) 0.71715(11) 0.0632(6) Uani 1 1 d . . . . .
H57A H 0.286678 0.896304 0.703057 0.095 Uiso 1 1 calc R U . . .
H57B H 0.222848 0.880434 0.756876 0.095 Uiso 1 1 calc R U . . .
H57C H 0.190297 0.870987 0.690089 0.095 Uiso 1 1 calc R U . . .
C58 C 0.41738(17) 0.85468(5) 0.76684(9) 0.0516(5) Uani 1 1 d . . . . .
H58A H 0.472042 0.837303 0.765774 0.077 Uiso 1 1 calc R U . . .
H58B H 0.384562 0.855032 0.805932 0.077 Uiso 1 1 calc R U . . .
H58C H 0.451279 0.875982 0.759201 0.077 Uiso 1 1 calc R U . . .
C59 C 0.31118(15) 0.79303(5) 0.51639(7) 0.0420(4) Uani 1 1 d . . . . .
H59 H 0.261216 0.778162 0.537975 0.050 Uiso 1 1 calc R U . . .
C60 C 0.2431(2) 0.81372(6) 0.47281(8) 0.0618(6) Uani 1 1 d . . . . .
H60A H 0.194236 0.827866 0.494902 0.093 Uiso 1 1 calc R U . . .
H60B H 0.200991 0.799131 0.446712 0.093 Uiso 1 1 calc R U . . .
H60C H 0.290757 0.827389 0.448987 0.093 Uiso 1 1 calc R U . . .
C61 C 0.3898(2) 0.77141(6) 0.48222(9) 0.0639(6) Uani 1 1 d . . . . .
H61A H 0.432801 0.785240 0.456150 0.096 Uiso 1 1 calc R U . . .
H61B H 0.349132 0.755336 0.458393 0.096 Uiso 1 1 calc R U . . .
H61C H 0.437712 0.759848 0.510269 0.096 Uiso 1 1 calc R U . . .
C62 C 0.05746(11) 0.74097(4) 0.72174(6) 0.0275(3) Uani 1 1 d . . . . .
C63 C 0.01357(12) 0.71119(4) 0.70087(7) 0.0334(3) Uani 1 1 d . . . . .
C64 C -0.02100(15) 0.68822(4) 0.74217(9) 0.0472(4) Uani 1 1 d . . . . .
H64 H -0.049853 0.667826 0.728826 0.057 Uiso 1 1 calc R U . . .
C65 C -0.01402(16) 0.69463(5) 0.80210(9) 0.0525(5) Uani 1 1 d . . . . .
H65 H -0.036890 0.678532 0.829619 0.063 Uiso 1 1 calc R U . . .
C66 C 0.02607(14) 0.72432(5) 0.82221(8) 0.0441(4) Uani 1 1 d . . . . .
H66 H 0.029723 0.728567 0.863559 0.053 Uiso 1 1 calc R U . . .
C67 C 0.06124(12) 0.74815(4) 0.78284(7) 0.0329(3) Uani 1 1 d . . . . .
C68 C 0.00002(13) 0.70394(4) 0.63506(8) 0.0377(4) Uani 1 1 d . . . . .
H68 H 0.030567 0.722923 0.612798 0.045 Uiso 1 1 calc R U . . .
C69 C 0.06083(15) 0.67289(4) 0.61671(9) 0.0452(4) Uani 1 1 d . . . . .
H69A H 0.137945 0.675670 0.625599 0.068 Uiso 1 1 calc R U . . .
H69B H 0.049916 0.669177 0.574137 0.068 Uiso 1 1 calc R U . . .
H69C H 0.033521 0.653954 0.638665 0.068 Uiso 1 1 calc R U . . .
C70 C -0.11961(16) 0.70109(5) 0.61784(11) 0.0606(6) Uani 1 1 d . . . . .
H70A H -0.151226 0.682350 0.638533 0.091 Uiso 1 1 calc R U . . .
H70B H -0.127133 0.697776 0.574982 0.091 Uiso 1 1 calc R U . . .
H70C H -0.157061 0.721309 0.629001 0.091 Uiso 1 1 calc R U . . .
C71 C 0.10105(14) 0.78102(4) 0.80691(7) 0.0387(4) Uani 1 1 d . . . . .
H71 H 0.117782 0.795301 0.772241 0.046 Uiso 1 1 calc R U . . .
C72 C 0.20430(15) 0.77745(6) 0.84412(8) 0.0552(5) Uani 1 1 d . . . . .
H72A H 0.194025 0.760626 0.874555 0.083 Uiso 1 1 calc R U . . .
H72B H 0.221731 0.798503 0.863119 0.083 Uiso 1 1 calc R U . . .
H72C H 0.263535 0.770908 0.818596 0.083 Uiso 1 1 calc R U . . .
C73 C 0.01368(15) 0.79839(5) 0.84231(9) 0.0483(4) Uani 1 1 d . . . . .
H73A H -0.050286 0.801853 0.816895 0.072 Uiso 1 1 calc R U . . .
H73B H 0.040951 0.819675 0.856403 0.072 Uiso 1 1 calc R U . . .
H73C H -0.005485 0.784753 0.876284 0.072 Uiso 1 1 calc R U . . .
C74 C 0.27005(12) 0.71816(4) 0.73643(7) 0.0296(3) Uani 1 1 d . . . . .
C75 C 0.68237(14) 0.72148(4) 0.82643(7) 0.0389(4) Uani 1 1 d . . . . .
H75A H 0.672458 0.735567 0.861650 0.047 Uiso 1 1 calc R U . . .
H75B H 0.753703 0.710667 0.829997 0.047 Uiso 1 1 calc R U . . .
C76 C 0.59488(14) 0.69618(4) 0.82232(7) 0.0395(4) Uani 1 1 d . . . . .
H76A H 0.591892 0.683541 0.859709 0.047 Uiso 1 1 calc R U . . .
H76B H 0.524206 0.706972 0.815396 0.047 Uiso 1 1 calc R U . . .
C77 C 0.54472(14) 0.64811(4) 0.77020(8) 0.0390(4) Uani 1 1 d . . . . .
H77A H 0.470087 0.656432 0.765205 0.047 Uiso 1 1 calc R U . . .
H77B H 0.548857 0.634695 0.806748 0.047 Uiso 1 1 calc R U . . .
C78 C 0.57413(15) 0.62770(4) 0.71796(8) 0.0437(4) Uani 1 1 d . . . . .
H78A H 0.651314 0.621586 0.720718 0.052 Uiso 1 1 calc R U . . .
H78B H 0.530784 0.607258 0.717050 0.052 Uiso 1 1 calc R U . . .
C79 C 0.58368(17) 0.62899(4) 0.61324(8) 0.0474(4) Uani 1 1 d . . . . .
H79A H 0.546673 0.607436 0.611383 0.057 Uiso 1 1 calc R U . . .
H79B H 0.662463 0.625082 0.613797 0.057 Uiso 1 1 calc R U . . .
C80 C 0.55193(16) 0.64938(4) 0.56046(8) 0.0453(4) Uani 1 1 d . . . . .
H80A H 0.561065 0.636470 0.523745 0.054 Uiso 1 1 calc R U . . .
H80B H 0.475222 0.655849 0.562889 0.054 Uiso 1 1 calc R U . . .
C81 C 0.58994(15) 0.69815(5) 0.51004(7) 0.0424(4) Uani 1 1 d . . . . .
H81A H 0.513736 0.705130 0.512609 0.051 Uiso 1 1 calc R U . . .
H81B H 0.598258 0.685673 0.472767 0.051 Uiso 1 1 calc R U . . .
C82 C 0.66180(15) 0.72771(5) 0.51004(7) 0.0433(4) Uani 1 1 d . . . . .
H82A H 0.737994 0.720755 0.507211 0.052 Uiso 1 1 calc R U . . .
H82B H 0.643843 0.741784 0.475457 0.052 Uiso 1 1 calc R U . . .
C83 C 0.70731(15) 0.77524(4) 0.56417(8) 0.0435(4) Uani 1 1 d . . . . .
H83A H 0.683858 0.789606 0.530949 0.052 Uiso 1 1 calc R U . . .
H83B H 0.784989 0.770423 0.559920 0.052 Uiso 1 1 calc R U . . .
C84 C 0.68904(15) 0.79215(4) 0.62180(8) 0.0412(4) Uani 1 1 d . . . . .
H84A H 0.725227 0.813851 0.622156 0.049 Uiso 1 1 calc R U . . .
H84B H 0.610898 0.795698 0.627175 0.049 Uiso 1 1 calc R U . . .
C85 C 0.72892(13) 0.78883(4) 0.72402(7) 0.0353(3) Uani 1 1 d . . . . .
H85A H 0.655906 0.797835 0.730319 0.042 Uiso 1 1 calc R U . . .
H85B H 0.780755 0.807341 0.724307 0.042 Uiso 1 1 calc R U . . .
C86 C 0.75787(12) 0.76505(4) 0.77245(7) 0.0354(3) Uani 1 1 d . . . . .
H86A H 0.828447 0.754728 0.764674 0.042 Uiso 1 1 calc R U . . .
H86B H 0.763053 0.776652 0.810937 0.042 Uiso 1 1 calc R U . . .
C102 C 0.8448(10) 0.5792(2) 0.9175(3) 0.076(2) Uani 0.599(16) 1 d D U P A 1
C107 C 0.8419(8) 0.5877(3) 0.9770(4) 0.077(3) Uani 0.599(16) 1 d D U P A 1
H107 H 0.797073 0.605365 0.988773 0.092 Uiso 0.599(16) 1 calc R U P A 1
C106 C 0.9020(8) 0.5713(2) 1.0190(3) 0.0718(18) Uani 0.599(16) 1 d D U P A 1
H106 H 0.898268 0.577412 1.059493 0.086 Uiso 0.599(16) 1 calc R U P A 1
C105 C 0.9685(5) 0.54577(18) 1.0017(4) 0.0700(16) Uani 0.599(16) 1 d D U P A 1
H105 H 1.012528 0.534512 1.030078 0.084 Uiso 0.599(16) 1 calc R U P A 1
C104 C 0.9696(7) 0.5370(2) 0.9427(4) 0.080(2) Uani 0.599(16) 1 d D U P A 1
H104 H 1.014553 0.519456 0.930298 0.097 Uiso 0.599(16) 1 calc R U P A 1
C103 C 0.9053(11) 0.5536(2) 0.9010(3) 0.078(2) Uani 0.599(16) 1 d D U P A 1
H103 H 0.904311 0.546696 0.860819 0.094 Uiso 0.599(16) 1 calc R U P A 1
C101 C 0.7767(13) 0.5985(2) 0.8738(4) 0.116(4) Uani 0.599(16) 1 d D U P A 1
H10A H 0.719291 0.609879 0.894747 0.174 Uiso 0.599(16) 1 calc R U P A 1
H10B H 0.744664 0.583445 0.844430 0.174 Uiso 0.599(16) 1 calc R U P A 1
H10C H 0.821855 0.614625 0.853781 0.174 Uiso 0.599(16) 1 calc R U P A 1
C88 C 0.85100(11) 0.30284(4) 0.55488(6) 0.0621(6) Uani 1 1 d G . . . .
C89 C 0.87737(12) 0.27887(4) 0.51376(5) 0.0655(6) Uani 1 1 d G . . . .
H89 H 0.834183 0.276125 0.478887 0.079 Uiso 1 1 calc R U . . .
C90 C 0.96693(13) 0.25893(4) 0.52366(6) 0.0727(7) Uani 1 1 d G . . . .
H90 H 0.984947 0.242548 0.495551 0.087 Uiso 1 1 calc R U . . .
C91 C 1.03011(11) 0.26294(4) 0.57468(7) 0.0773(8) Uani 1 1 d G . . . .
H91 H 1.091323 0.249312 0.581446 0.093 Uiso 1 1 calc R U . . .
C92 C 1.00375(13) 0.28691(4) 0.61581(6) 0.0783(8) Uani 1 1 d G . . . .
H92 H 1.046935 0.289655 0.650678 0.094 Uiso 1 1 calc R U . . .
C93 C 0.91419(13) 0.30685(4) 0.60591(6) 0.0719(7) Uani 1 1 d G . . . .
H93 H 0.896171 0.323233 0.634015 0.086 Uiso 1 1 calc R U . . .
C87 C 0.7535(3) 0.32454(8) 0.54373(15) 0.0934(9) Uani 1 1 d . . . . .
H87A H 0.704800 0.313923 0.514875 0.140 Uiso 1 1 calc R U . . .
H87B H 0.776886 0.345817 0.528161 0.140 Uiso 1 1 calc R U . . .
H87C H 0.715803 0.327936 0.580932 0.140 Uiso 1 1 calc R U . . .
C1A C 0.7230(10) 0.6048(3) 0.8883(5) 0.076(3) Uani 0.401(16) 1 d D U P A 2
H1AA H 0.690408 0.591358 0.856732 0.113 Uiso 0.401(16) 1 calc R U P A 2
H1AB H 0.756653 0.624284 0.870990 0.113 Uiso 0.401(16) 1 calc R U P A 2
H1AC H 0.667159 0.611727 0.915732 0.113 Uiso 0.401(16) 1 calc R U P A 2
C1B C 0.8084(7) 0.5847(2) 0.9218(4) 0.048(2) Uani 0.401(16) 1 d DG U P A 2
C1C C 0.8384(9) 0.5904(3) 0.9805(4) 0.067(4) Uani 0.401(16) 1 d DG U P A 2
H1C H 0.802561 0.606859 1.002609 0.080 Uiso 0.401(16) 1 calc R U P A 2
C1D C 0.9209(10) 0.5721(3) 1.0069(5) 0.077(4) Uani 0.401(16) 1 d DG U P A 2
H1D H 0.941422 0.576011 1.047000 0.092 Uiso 0.401(16) 1 calc R U P A 2
C1E C 0.9733(6) 0.5481(2) 0.9745(7) 0.078(3) Uani 0.401(16) 1 d DG U P A 2
H1E H 1.029719 0.535564 0.992517 0.094 Uiso 0.401(16) 1 calc R U P A 2
C1F C 0.9433(5) 0.54239(19) 0.9158(7) 0.068(3) Uani 0.401(16) 1 d DG U P A 2
H1F H 0.979157 0.525965 0.893642 0.082 Uiso 0.401(16) 1 calc R U P A 2
C1G C 0.8608(8) 0.5607(2) 0.8894(4) 0.061(2) Uani 0.401(16) 1 d DG U P A 2
H1G H 0.840296 0.556813 0.849249 0.074 Uiso 0.401(16) 1 calc R U P A 2
C100 C 0.2814(3) 0.41494(10) 0.49612(15) 0.061(2) Uani 0.607(5) 1 d DG . P B 3
H100 H 0.254023 0.422986 0.459293 0.073 Uiso 0.607(5) 1 calc R U P B 3
C95 C 0.2291(3) 0.38936(9) 0.52452(16) 0.0594(13) Uani 0.607(5) 1 d DG . P B 3
C96 C 0.2691(4) 0.37759(9) 0.57841(15) 0.082(2) Uani 0.607(5) 1 d DG . P B 3
H96 H 0.233361 0.360109 0.597819 0.098 Uiso 0.607(5) 1 calc R U P B 3
C97 C 0.3615(4) 0.39140(12) 0.60389(15) 0.103(3) Uani 0.607(5) 1 d DG . P B 3
H97 H 0.388828 0.383359 0.640715 0.124 Uiso 0.607(5) 1 calc R U P B 3
C98 C 0.4138(3) 0.41698(10) 0.57549(18) 0.087(2) Uani 0.607(5) 1 d DG . P B 3
H98 H 0.476893 0.426422 0.592902 0.105 Uiso 0.607(5) 1 calc R U P B 3
C99 C 0.3737(3) 0.42875(8) 0.52160(17) 0.0626(12) Uani 0.607(5) 1 d DG . P B 3
H99 H 0.409492 0.446236 0.502191 0.075 Uiso 0.607(5) 1 calc R U P B 3
C94 C 0.1320(4) 0.37461(14) 0.4952(3) 0.103(2) Uani 0.607(5) 1 d D . P B 3
H94A H 0.150007 0.367324 0.455249 0.154 Uiso 0.607(5) 1 calc R U P B 3
H94B H 0.074335 0.391063 0.492685 0.154 Uiso 0.607(5) 1 calc R U P B 3
H94C H 0.107643 0.355735 0.518357 0.154 Uiso 0.607(5) 1 calc R U P B 3
C1H C 0.2825(5) 0.41422(16) 0.5019(2) 0.048(3) Uani 0.393(5) 1 d DG U P B 4
H1H H 0.284676 0.428537 0.468728 0.057 Uiso 0.393(5) 1 calc R U P B 4
C95A C 0.3635(4) 0.41560(12) 0.5453(2) 0.0551(16) Uani 0.393(5) 1 d DG U P B 4
C96A C 0.3603(5) 0.39465(17) 0.5939(2) 0.068(3) Uani 0.393(5) 1 d DG U P B 4
H96A H 0.415652 0.395590 0.623533 0.081 Uiso 0.393(5) 1 calc R U P B 4
C97A C 0.2762(6) 0.37233(17) 0.5990(3) 0.098(3) Uani 0.393(5) 1 d DG U P B 4
H97A H 0.274028 0.358010 0.632234 0.118 Uiso 0.393(5) 1 calc R U P B 4
C98A C 0.1952(5) 0.37095(14) 0.5556(3) 0.095(3) Uani 0.393(5) 1 d DG U P B 4
H98A H 0.137727 0.355692 0.559182 0.114 Uiso 0.393(5) 1 calc R U P B 4
C99A C 0.1984(5) 0.39190(18) 0.5071(3) 0.080(3) Uani 0.393(5) 1 d DG U P B 4
H99A H 0.143050 0.390955 0.477429 0.096 Uiso 0.393(5) 1 calc R U P B 4
C94A C 0.4555(6) 0.43780(18) 0.5373(4) 0.080(2) Uani 0.393(5) 1 d D U P B 4
H94D H 0.440053 0.452668 0.504042 0.120 Uiso 0.393(5) 1 calc R U P B 4
H94E H 0.520076 0.424842 0.529009 0.120 Uiso 0.393(5) 1 calc R U P B 4
H94F H 0.467766 0.450689 0.573464 0.120 Uiso 0.393(5) 1 calc R U P B 4
C114 C 0.2759(5) 0.66086(10) 0.9275(2) 0.088(2) Uani 0.553(6) 1 d DG U P C 5
H114 H 0.258611 0.677665 0.899668 0.105 Uiso 0.553(6) 1 calc R U P C 5
C109 C 0.2007(4) 0.63662(12) 0.9399(2) 0.062(2) Uani 0.553(6) 1 d DG U P C 5
C110 C 0.2261(4) 0.61203(11) 0.9806(2) 0.0576(14) Uani 0.553(6) 1 d DG U P C 5
H110 H 0.174663 0.595467 0.989112 0.069 Uiso 0.553(6) 1 calc R U P C 5
C111 C 0.3267(4) 0.61167(13) 1.0089(2) 0.0675(17) Uani 0.553(6) 1 d DG U P C 5
H111 H 0.344012 0.594861 1.036674 0.081 Uiso 0.553(6) 1 calc R U P C 5
C112 C 0.4019(4) 0.63590(16) 0.9964(3) 0.092(2) Uani 0.553(6) 1 d DG U P C 5
H112 H 0.470662 0.635657 1.015735 0.110 Uiso 0.553(6) 1 calc R U P C 5
C113 C 0.3765(5) 0.66050(12) 0.9557(2) 0.102(3) Uani 0.553(6) 1 d DG U P C 5
H113 H 0.427963 0.677059 0.947232 0.122 Uiso 0.553(6) 1 calc R U P C 5
C108 C 0.0921(5) 0.63357(18) 0.9080(2) 0.106(2) Uani 0.553(6) 1 d D U P C 5
H10D H 0.066276 0.655483 0.896516 0.159 Uiso 0.553(6) 1 calc R U P C 5
H10E H 0.040228 0.623290 0.934376 0.159 Uiso 0.553(6) 1 calc R U P C 5
H10F H 0.099856 0.619985 0.872502 0.159 Uiso 0.553(6) 1 calc R U P C 5
C1I C 0.3628(13) 0.6893(3) 0.9332(7) 0.094(5) Uani 0.241(6) 1 d D U P D 6
H1IA H 0.431947 0.691279 0.954620 0.141 Uiso 0.241(6) 1 calc R U P D 6
H1IB H 0.317813 0.708438 0.941609 0.141 Uiso 0.241(6) 1 calc R U P D 6
H1IC H 0.375398 0.688054 0.890559 0.141 Uiso 0.241(6) 1 calc R U P D 6
C1J C 0.3532(7) 0.6371(2) 0.9934(5) 0.065(4) Uani 0.241(6) 1 d DG U P D 6
H1J H 0.422855 0.641565 1.009791 0.078 Uiso 0.241(6) 1 calc R U P D 6
C1K C 0.3066(8) 0.6588(2) 0.9527(4) 0.064(3) Uani 0.241(6) 1 d DG U P D 6
C1L C 0.2047(8) 0.6523(2) 0.9288(4) 0.068(3) Uani 0.241(6) 1 d DG U P D 6
H1L H 0.172898 0.667066 0.900892 0.082 Uiso 0.241(6) 1 calc R U P D 6
C1M C 0.1493(6) 0.6242(2) 0.9456(4) 0.062(3) Uani 0.241(6) 1 d DG U P D 6
H1M H 0.079642 0.619793 0.929264 0.074 Uiso 0.241(6) 1 calc R U P D 6
C1N C 0.1959(8) 0.6026(2) 0.9864(5) 0.069(4) Uani 0.241(6) 1 d DG U P D 6
H1N H 0.157990 0.583407 0.997901 0.083 Uiso 0.241(6) 1 calc R U P D 6
C1O C 0.2978(9) 0.6091(3) 1.0103(6) 0.065(4) Uani 0.241(6) 1 d DG U P D 6
H1O H 0.329597 0.594292 1.038165 0.078 Uiso 0.241(6) 1 calc R U P D 6
C1P C 0.2441(10) 0.5944(3) 1.0239(6) 0.089(5) Uani 0.207(5) 1 d D U P E 7
H1PA H 0.212400 0.601719 1.061024 0.134 Uiso 0.207(5) 1 calc R U P E 7
H1PB H 0.309825 0.581748 1.032719 0.134 Uiso 0.207(5) 1 calc R U P E 7
H1PC H 0.192341 0.580468 1.002190 0.134 Uiso 0.207(5) 1 calc R U P E 7
C1Q C 0.1969(5) 0.6364(2) 0.9454(4) 0.051(5) Uani 0.207(5) 1 d DG U P E 7
H1Q H 0.128519 0.626094 0.940739 0.061 Uiso 0.207(5) 1 calc R U P E 7
C1R C 0.2718(6) 0.62413(19) 0.9864(4) 0.046(3) Uani 0.207(5) 1 d DG U P E 7
C1S C 0.3720(6) 0.6392(3) 0.9932(5) 0.086(6) Uani 0.207(5) 1 d DG U P E 7
H1S H 0.423148 0.630803 1.021214 0.104 Uiso 0.207(5) 1 calc R U P E 7
C1T C 0.3972(7) 0.6664(3) 0.9590(5) 0.081(5) Uani 0.207(5) 1 d G U P E 7
H1T H 0.465625 0.676684 0.963688 0.097 Uiso 0.207(5) 1 calc R U P E 7
C1U C 0.3223(7) 0.6786(2) 0.9180(4) 0.067(3) Uani 0.207(5) 1 d G U P E 7
H1U H 0.339550 0.697271 0.894687 0.080 Uiso 0.207(5) 1 calc R U P E 7
C1V C 0.2222(6) 0.6636(2) 0.9112(4) 0.044(3) Uani 0.207(5) 1 d G U P E 7
H1V H 0.170997 0.671975 0.883211 0.052 Uiso 0.207(5) 1 calc R U P E 7


_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
P1 S1 1.9560(5) . ?
P1 S2 1.9663(5) . ?
P1 K1 3.7518(5) . ?
P1 C1 1.8506(13) . ?
P1 C31 1.8217(15) . ?
S1 K1 3.3707(5) . ?
S2 K1 3.3577(5) . ?
K1 O1 2.8766(11) . ?
K1 O2 2.7917(11) . ?
K1 O3 2.8410(11) . ?
K1 O4 2.9084(11) . ?
K1 O5 2.8551(12) . ?
K1 O6 2.7944(11) . ?
N1 C31 1.149(2) . ?
O1 C32 1.4250(19) . ?
O1 C43 1.4287(18) . ?
O2 C33 1.4198(19) . ?
O2 C34 1.4237(18) . ?
O3 C35 1.4253(18) . ?
O3 C36 1.4204(18) . ?
O4 C37 1.4282(18) . ?
O4 C38 1.415(2) . ?
O5 C39 1.414(2) . ?
O5 C40 1.435(2) . ?
O6 C41 1.424(2) . ?
O6 C42 1.421(2) . ?
C1 C2 1.4167(19) . ?
C1 C6 1.4134(18) . ?
C2 C3 1.395(2) . ?
C2 C7 1.5084(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.3958(19) . ?
C6 C19 1.5016(18) . ?
C7 C8 1.402(2) . ?
C7 C12 1.411(2) . ?
C8 C9 1.403(2) . ?
C8 C13 1.513(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(2) . ?
C12 C16 1.519(2) . ?
C13 H13 1.0000 . ?
C13 C14 1.527(2) . ?
C13 C15 1.534(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.526(2) . ?
C16 C18 1.529(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.405(2) . ?
C19 C24 1.409(2) . ?
C20 C21 1.395(2) . ?
C20 C25 1.517(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(2) . ?
C24 C28 1.526(2) . ?
C25 H25 1.0000 . ?
C25 C26 1.529(2) . ?
C25 C27 1.526(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.521(2) . ?
C28 C30 1.534(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.500(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.508(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.497(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.499(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.491(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.495(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
P2 S3 1.9569(5) . ?
P2 S4 1.9681(5) . ?
P2 K2 3.7864(5) . ?
P2 C44 1.8478(13) . ?
P2 C74 1.8189(15) . ?
S3 K2 3.2465(5) . ?
S4 K2 3.4365(5) . ?
K2 O7 2.8044(11) . ?
K2 O8 2.8959(11) . ?
K2 O9 2.7968(11) . ?
K2 O10 2.8726(11) . ?
K2 O11 2.7809(11) . ?
K2 O12 2.9105(11) . ?
N2 C74 1.149(2) . ?
O7 C75 1.4188(19) . ?
O7 C86 1.4177(18) . ?
O8 C76 1.420(2) . ?
O8 C77 1.4212(19) . ?
O9 C78 1.424(2) . ?
O9 C79 1.430(2) . ?
O10 C80 1.419(2) . ?
O10 C81 1.422(2) . ?
O11 C82 1.412(2) . ?
O11 C83 1.419(2) . ?
O12 C84 1.4255(19) . ?
O12 C85 1.4243(19) . ?
C44 C45 1.4182(19) . ?
C44 C49 1.4141(19) . ?
C45 C46 1.3970(19) . ?
C45 C50 1.5128(19) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.3968(19) . ?
C49 C62 1.4983(19) . ?
C50 C51 1.410(2) . ?
C50 C55 1.405(2) . ?
C51 C52 1.394(2) . ?
C51 C56 1.518(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.374(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.372(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.402(2) . ?
C55 C59 1.510(3) . ?
C56 H56 1.0000 . ?
C56 C57 1.525(2) . ?
C56 C58 1.530(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 1.0000 . ?
C59 C60 1.535(2) . ?
C59 C61 1.533(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.405(2) . ?
C62 C67 1.410(2) . ?
C63 C64 1.394(2) . ?
C63 C68 1.521(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.379(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.379(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.391(2) . ?
C67 C71 1.522(2) . ?
C68 H68 1.0000 . ?
C68 C69 1.533(2) . ?
C68 C70 1.531(2) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 1.0000 . ?
C71 C72 1.524(2) . ?
C71 C73 1.533(2) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.497(2) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.494(3) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.498(3) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.497(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.494(3) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.498(2) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C102 C107 1.388(7) . ?
C102 C103 1.341(9) . ?
C102 C101 1.505(8) . ?
C107 H107 0.9500 . ?
C107 C106 1.367(7) . ?
C106 H106 0.9500 . ?
C106 C105 1.389(8) . ?
C105 H105 0.9500 . ?
C105 C104 1.382(7) . ?
C104 H104 0.9500 . ?
C104 C103 1.395(9) . ?
C103 H103 0.9500 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C88 C89 1.3900 . ?
C88 C93 1.3900 . ?
C88 C87 1.514(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C91 1.3900 . ?
C91 H91 0.9500 . ?
C91 C92 1.3900 . ?
C92 H92 0.9500 . ?
C92 C93 1.3900 . ?
C93 H93 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.525(8) . ?
C1B C1C 1.3900 . ?
C1B C1G 1.3900 . ?
C1C H1C 0.9500 . ?
C1C C1D 1.3900 . ?
C1D H1D 0.9500 . ?
C1D C1E 1.3900 . ?
C1E H1E 0.9500 . ?
C1E C1F 1.3900 . ?
C1F H1F 0.9500 . ?
C1F C1G 1.3900 . ?
C1G H1G 0.9500 . ?
C100 H100 0.9500 . ?
C100 C95 1.3900 . ?
C100 C99 1.3900 . ?
C95 C96 1.3900 . ?
C95 C94 1.489(6) . ?
C96 H96 0.9500 . ?
C96 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 C98 1.3900 . ?
C98 H98 0.9500 . ?
C98 C99 1.3900 . ?
C99 H99 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C1H H1H 0.9500 . ?
C1H C95A 1.3900 . ?
C1H C99A 1.3900 . ?
C95A C96A 1.3900 . ?
C95A C94A 1.470(9) . ?
C96A H96A 0.9500 . ?
C96A C97A 1.3900 . ?
C97A H97A 0.9500 . ?
C97A C98A 1.3900 . ?
C98A H98A 0.9500 . ?
C98A C99A 1.3900 . ?
C99A H99A 0.9500 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
C114 H114 0.9500 . ?
C114 C109 1.3900 . ?
C114 C113 1.3900 . ?
C109 C110 1.3900 . ?
C109 C108 1.520(7) . ?
C110 H110 0.9500 . ?
C110 C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 C112 1.3900 . ?
C112 H112 0.9500 . ?
C112 C113 1.3900 . ?
C113 H113 0.9500 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C1I H1IA 0.9800 . ?
C1I H1IB 0.9800 . ?
C1I H1IC 0.9800 . ?
C1I C1K 1.493(12) . ?
C1J H1J 0.9500 . ?
C1J C1K 1.3900 . ?
C1J C1O 1.3900 . ?
C1K C1L 1.3900 . ?
C1L H1L 0.9500 . ?
C1L C1M 1.3900 . ?
C1M H1M 0.9500 . ?
C1M C1N 1.3900 . ?
C1N H1N 0.9500 . ?
C1N C1O 1.3900 . ?
C1O H1O 0.9500 . ?
C1P H1PA 0.9800 . ?
C1P H1PB 0.9800 . ?
C1P H1PC 0.9800 . ?
C1P C1R 1.521(9) . ?
C1Q H1Q 0.9500 . ?
C1Q C1R 1.3900 . ?
C1Q C1V 1.3900 . ?
C1R C1S 1.3900 . ?
C1S H1S 0.9500 . ?
C1S C1T 1.3900 . ?
C1T H1T 0.9500 . ?
C1T C1U 1.3900 . ?
C1U H1U 0.9500 . ?
C1U C1V 1.3900 . ?
C1V H1V 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
S1 P1 S2 120.19(2) . . ?
S1 P1 K1 63.538(14) . . ?
S2 P1 K1 63.130(14) . . ?
C1 P1 S1 114.96(4) . . ?
C1 P1 S2 107.13(4) . . ?
C1 P1 K1 161.41(4) . . ?
C31 P1 S1 101.15(5) . . ?
C31 P1 S2 104.25(5) . . ?
C31 P1 K1 90.35(5) . . ?
C31 P1 C1 107.81(6) . . ?
P1 S1 K1 85.164(16) . . ?
P1 S2 K1 85.377(16) . . ?
S1 K1 P1 31.298(8) . . ?
S2 K1 P1 31.493(9) . . ?
S2 K1 S1 60.705(10) . . ?
O1 K1 P1 102.56(2) . . ?
O1 K1 S1 73.64(2) . . ?
O1 K1 S2 120.47(2) . . ?
O1 K1 O4 115.01(3) . . ?
O2 K1 P1 96.09(2) . . ?
O2 K1 S1 91.35(2) . . ?
O2 K1 S2 84.67(2) . . ?
O2 K1 O1 59.22(3) . . ?
O2 K1 O3 60.20(3) . . ?
O2 K1 O4 103.80(3) . . ?
O2 K1 O5 159.32(3) . . ?
O2 K1 O6 118.68(3) . . ?
O3 K1 P1 109.07(2) . . ?
O3 K1 S1 132.19(2) . . ?
O3 K1 S2 77.92(2) . . ?
O3 K1 O1 113.23(3) . . ?
O3 K1 O4 57.78(3) . . ?
O3 K1 O5 110.23(3) . . ?
O4 K1 P1 142.40(3) . . ?
O4 K1 S1 164.81(3) . . ?
O4 K1 S2 118.87(2) . . ?
O5 K1 P1 104.53(3) . . ?
O5 K1 S1 107.07(2) . . ?
O5 K1 S2 112.29(3) . . ?
O5 K1 O1 116.33(4) . . ?
O5 K1 O4 58.23(3) . . ?
O6 K1 P1 98.17(2) . . ?
O6 K1 S1 73.41(2) . . ?
O6 K1 S2 129.14(3) . . ?
O6 K1 O1 59.48(3) . . ?
O6 K1 O3 152.75(3) . . ?
O6 K1 O4 99.67(3) . . ?
O6 K1 O5 60.37(3) . . ?
C32 O1 K1 106.53(8) . . ?
C32 O1 C43 112.04(11) . . ?
C43 O1 K1 110.58(8) . . ?
C33 O2 K1 119.86(9) . . ?
C33 O2 C34 112.64(12) . . ?
C34 O2 K1 120.88(9) . . ?
C35 O3 K1 110.64(8) . . ?
C36 O3 K1 113.99(8) . . ?
C36 O3 C35 113.40(12) . . ?
C37 O4 K1 118.21(9) . . ?
C38 O4 K1 116.56(9) . . ?
C38 O4 C37 110.99(13) . . ?
C39 O5 K1 114.18(10) . . ?
C39 O5 C40 112.99(14) . . ?
C40 O5 K1 108.81(9) . . ?
C41 O6 K1 119.92(10) . . ?
C42 O6 K1 118.90(9) . . ?
C42 O6 C41 112.67(13) . . ?
C2 C1 P1 118.18(9) . . ?
C6 C1 P1 122.63(10) . . ?
C6 C1 C2 118.67(12) . . ?
C1 C2 C7 125.92(12) . . ?
C3 C2 C1 119.15(12) . . ?
C3 C2 C7 114.81(12) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.64(13) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.30(13) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.10(13) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C19 124.03(12) . . ?
C5 C6 C1 119.89(12) . . ?
C5 C6 C19 115.91(12) . . ?
C8 C7 C2 120.56(13) . . ?
C8 C7 C12 120.85(13) . . ?
C12 C7 C2 118.31(13) . . ?
C7 C8 C9 118.22(15) . . ?
C7 C8 C13 121.97(13) . . ?
C9 C8 C13 119.75(14) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.33(16) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.91(15) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.21(16) . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C16 121.08(13) . . ?
C11 C12 C7 118.43(15) . . ?
C11 C12 C16 120.47(15) . . ?
C8 C13 H13 107.9 . . ?
C8 C13 C14 111.83(14) . . ?
C8 C13 C15 110.89(13) . . ?
C14 C13 H13 107.9 . . ?
C14 C13 C15 110.27(13) . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16 107.6 . . ?
C12 C16 C17 113.71(15) . . ?
C12 C16 C18 110.17(16) . . ?
C17 C16 H16 107.6 . . ?
C17 C16 C18 110.01(15) . . ?
C18 C16 H16 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C6 120.52(12) . . ?
C20 C19 C24 121.17(13) . . ?
C24 C19 C6 118.22(12) . . ?
C19 C20 C25 121.34(13) . . ?
C21 C20 C19 118.18(14) . . ?
C21 C20 C25 120.48(14) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.97(14) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.29(14) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.18(14) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C28 122.16(13) . . ?
C23 C24 C19 118.11(14) . . ?
C23 C24 C28 119.71(13) . . ?
C20 C25 H25 107.4 . . ?
C20 C25 C26 112.47(14) . . ?
C20 C25 C27 110.95(13) . . ?
C26 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C27 C25 C26 110.83(15) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.5 . . ?
C24 C28 C30 111.86(13) . . ?
C29 C28 C24 111.99(13) . . ?
C29 C28 H28 107.5 . . ?
C29 C28 C30 110.31(15) . . ?
C30 C28 H28 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 P1 164.09(14) . . ?
O1 C32 H32A 109.9 . . ?
O1 C32 H32B 109.9 . . ?
O1 C32 C33 108.71(12) . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.9 . . ?
C33 C32 H32B 109.9 . . ?
O2 C33 C32 108.80(12) . . ?
O2 C33 H33A 109.9 . . ?
O2 C33 H33B 109.9 . . ?
C32 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O2 C34 H34A 110.1 . . ?
O2 C34 H34B 110.1 . . ?
O2 C34 C35 108.22(12) . . ?
H34A C34 H34B 108.4 . . ?
C35 C34 H34A 110.1 . . ?
C35 C34 H34B 110.1 . . ?
O3 C35 C34 113.37(13) . . ?
O3 C35 H35A 108.9 . . ?
O3 C35 H35B 108.9 . . ?
C34 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
O3 C36 H36A 110.0 . . ?
O3 C36 H36B 110.0 . . ?
O3 C36 C37 108.40(13) . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
O4 C37 C36 109.07(12) . . ?
O4 C37 H37A 109.9 . . ?
O4 C37 H37B 109.9 . . ?
C36 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
O4 C38 H38A 110.0 . . ?
O4 C38 H38B 110.0 . . ?
O4 C38 C39 108.36(16) . . ?
H38A C38 H38B 108.4 . . ?
C39 C38 H38A 110.0 . . ?
C39 C38 H38B 110.0 . . ?
O5 C39 C38 108.74(17) . . ?
O5 C39 H39A 109.9 . . ?
O5 C39 H39B 109.9 . . ?
C38 C39 H39A 109.9 . . ?
C38 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
O5 C40 H40A 109.0 . . ?
O5 C40 H40B 109.0 . . ?
O5 C40 C41 112.93(14) . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
O6 C41 C40 108.10(14) . . ?
O6 C41 H41A 110.1 . . ?
O6 C41 H41B 110.1 . . ?
C40 C41 H41A 110.1 . . ?
C40 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
O6 C42 H42A 110.0 . . ?
O6 C42 H42B 110.0 . . ?
O6 C42 C43 108.64(12) . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 110.0 . . ?
C43 C42 H42B 110.0 . . ?
O1 C43 C42 109.02(12) . . ?
O1 C43 H43A 109.9 . . ?
O1 C43 H43B 109.9 . . ?
C42 C43 H43A 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
S3 P2 S4 119.58(2) . . ?
S3 P2 K2 59.027(14) . . ?
S4 P2 K2 64.567(14) . . ?
C44 P2 S3 113.90(4) . . ?
C44 P2 S4 109.17(4) . . ?
C44 P2 K2 156.94(4) . . ?
C74 P2 S3 101.62(5) . . ?
C74 P2 S4 103.69(5) . . ?
C74 P2 K2 95.68(5) . . ?
C74 P2 C44 107.37(6) . . ?
P2 S3 K2 89.853(16) . . ?
P2 S4 K2 84.288(16) . . ?
S3 K2 P2 31.120(8) . . ?
S3 K2 S4 60.924(10) . . ?
S4 K2 P2 31.145(8) . . ?
O7 K2 P2 96.09(3) . . ?
O7 K2 S3 67.81(3) . . ?
O7 K2 S4 127.22(3) . . ?
O7 K2 O8 58.19(3) . . ?
O7 K2 O10 152.86(3) . . ?
O7 K2 O12 58.70(3) . . ?
O8 K2 P2 101.92(2) . . ?
O8 K2 S3 96.60(3) . . ?
O8 K2 S4 115.29(2) . . ?
O8 K2 O12 113.22(3) . . ?
O9 K2 P2 100.66(3) . . ?
O9 K2 S3 124.58(3) . . ?
O9 K2 S4 84.04(3) . . ?
O9 K2 O7 117.41(3) . . ?
O9 K2 O8 59.42(3) . . ?
O9 K2 O10 60.34(3) . . ?
O9 K2 O12 155.25(3) . . ?
O10 K2 P2 111.00(2) . . ?
O10 K2 S3 137.83(3) . . ?
O10 K2 S4 79.90(2) . . ?
O10 K2 O8 114.93(3) . . ?
O10 K2 O12 110.80(3) . . ?
O11 K2 P2 97.49(3) . . ?
O11 K2 S3 98.86(3) . . ?
O11 K2 S4 82.86(3) . . ?
O11 K2 O7 117.67(3) . . ?
O11 K2 O8 160.46(3) . . ?
O11 K2 O9 119.08(4) . . ?
O11 K2 O10 58.83(3) . . ?
O11 K2 O12 58.98(3) . . ?
O12 K2 P2 104.05(2) . . ?
O12 K2 S3 78.28(2) . . ?
O12 K2 S4 118.48(2) . . ?
C75 O7 K2 120.80(9) . . ?
C86 O7 K2 119.49(9) . . ?
C86 O7 C75 112.32(12) . . ?
C76 O8 K2 106.36(9) . . ?
C76 O8 C77 112.27(12) . . ?
C77 O8 K2 108.16(9) . . ?
C78 O9 K2 118.52(10) . . ?
C78 O9 C79 112.33(13) . . ?
C79 O9 K2 116.53(10) . . ?
C80 O10 K2 109.48(9) . . ?
C80 O10 C81 110.92(13) . . ?
C81 O10 K2 110.12(9) . . ?
C82 O11 K2 121.18(10) . . ?
C82 O11 C83 112.21(13) . . ?
C83 O11 K2 120.49(9) . . ?
C84 O12 K2 104.66(9) . . ?
C85 O12 K2 111.67(8) . . ?
C85 O12 C84 111.47(12) . . ?
C45 C44 P2 118.05(10) . . ?
C49 C44 P2 122.94(10) . . ?
C49 C44 C45 118.72(12) . . ?
C44 C45 C50 127.49(12) . . ?
C46 C45 C44 118.96(12) . . ?
C46 C45 C50 113.53(12) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 C45 121.90(13) . . ?
C47 C46 H46 119.0 . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.11(13) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.21(13) . . ?
C49 C48 H48 119.4 . . ?
C44 C49 C62 125.23(12) . . ?
C48 C49 C44 119.84(12) . . ?
C48 C49 C62 114.73(12) . . ?
C51 C50 C45 119.25(12) . . ?
C55 C50 C45 119.74(13) . . ?
C55 C50 C51 120.33(14) . . ?
C50 C51 C56 121.77(13) . . ?
C52 C51 C50 118.58(15) . . ?
C52 C51 C56 119.62(15) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.50(18) . . ?
C53 C52 H52 119.3 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.70(16) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 119.2 . . ?
C53 C54 C55 121.57(17) . . ?
C55 C54 H54 119.2 . . ?
C50 C55 C59 121.55(14) . . ?
C54 C55 C50 118.31(16) . . ?
C54 C55 C59 120.07(15) . . ?
C51 C56 H56 107.6 . . ?
C51 C56 C57 110.69(15) . . ?
C51 C56 C58 113.41(14) . . ?
C57 C56 H56 107.6 . . ?
C57 C56 C58 109.69(14) . . ?
C58 C56 H56 107.6 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59 107.8 . . ?
C55 C59 C60 110.43(15) . . ?
C55 C59 C61 112.99(17) . . ?
C60 C59 H59 107.8 . . ?
C61 C59 H59 107.8 . . ?
C61 C59 C60 109.80(15) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C49 120.92(13) . . ?
C63 C62 C67 120.77(14) . . ?
C67 C62 C49 117.98(13) . . ?
C62 C63 C68 121.94(14) . . ?
C64 C63 C62 118.38(16) . . ?
C64 C63 C68 119.65(15) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 C63 121.08(17) . . ?
C65 C64 H64 119.5 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.22(16) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 119.5 . . ?
C65 C66 C67 120.99(17) . . ?
C67 C66 H66 119.5 . . ?
C62 C67 C71 122.38(13) . . ?
C66 C67 C62 118.46(16) . . ?
C66 C67 C71 119.16(15) . . ?
C63 C68 H68 107.8 . . ?
C63 C68 C69 112.26(14) . . ?
C63 C68 C70 110.48(16) . . ?
C69 C68 H68 107.8 . . ?
C70 C68 H68 107.8 . . ?
C70 C68 C69 110.42(14) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71 107.5 . . ?
C67 C71 C72 112.08(16) . . ?
C67 C71 C73 111.32(14) . . ?
C72 C71 H71 107.5 . . ?
C72 C71 C73 110.58(14) . . ?
C73 C71 H71 107.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N2 C74 P2 164.68(14) . . ?
O7 C75 H75A 110.2 . . ?
O7 C75 H75B 110.2 . . ?
O7 C75 C76 107.48(12) . . ?
H75A C75 H75B 108.5 . . ?
C76 C75 H75A 110.2 . . ?
C76 C75 H75B 110.2 . . ?
O8 C76 C75 107.95(13) . . ?
O8 C76 H76A 110.1 . . ?
O8 C76 H76B 110.1 . . ?
C75 C76 H76A 110.1 . . ?
C75 C76 H76B 110.1 . . ?
H76A C76 H76B 108.4 . . ?
O8 C77 H77A 110.1 . . ?
O8 C77 H77B 110.1 . . ?
O8 C77 C78 108.20(14) . . ?
H77A C77 H77B 108.4 . . ?
C78 C77 H77A 110.1 . . ?
C78 C77 H77B 110.1 . . ?
O9 C78 C77 108.63(13) . . ?
O9 C78 H78A 110.0 . . ?
O9 C78 H78B 110.0 . . ?
C77 C78 H78A 110.0 . . ?
C77 C78 H78B 110.0 . . ?
H78A C78 H78B 108.3 . . ?
O9 C79 H79A 110.0 . . ?
O9 C79 H79B 110.0 . . ?
O9 C79 C80 108.39(13) . . ?
H79A C79 H79B 108.4 . . ?
C80 C79 H79A 110.0 . . ?
C80 C79 H79B 110.0 . . ?
O10 C80 C79 108.95(15) . . ?
O10 C80 H80A 109.9 . . ?
O10 C80 H80B 109.9 . . ?
C79 C80 H80A 109.9 . . ?
C79 C80 H80B 109.9 . . ?
H80A C80 H80B 108.3 . . ?
O10 C81 H81A 109.8 . . ?
O10 C81 H81B 109.8 . . ?
O10 C81 C82 109.29(14) . . ?
H81A C81 H81B 108.3 . . ?
C82 C81 H81A 109.8 . . ?
C82 C81 H81B 109.8 . . ?
O11 C82 C81 109.04(13) . . ?
O11 C82 H82A 109.9 . . ?
O11 C82 H82B 109.9 . . ?
C81 C82 H82A 109.9 . . ?
C81 C82 H82B 109.9 . . ?
H82A C82 H82B 108.3 . . ?
O11 C83 H83A 110.0 . . ?
O11 C83 H83B 110.0 . . ?
O11 C83 C84 108.69(13) . . ?
H83A C83 H83B 108.3 . . ?
C84 C83 H83A 110.0 . . ?
C84 C83 H83B 110.0 . . ?
O12 C84 C83 108.86(14) . . ?
O12 C84 H84A 109.9 . . ?
O12 C84 H84B 109.9 . . ?
C83 C84 H84A 109.9 . . ?
C83 C84 H84B 109.9 . . ?
H84A C84 H84B 108.3 . . ?
O12 C85 H85A 109.9 . . ?
O12 C85 H85B 109.9 . . ?
O12 C85 C86 109.00(12) . . ?
H85A C85 H85B 108.3 . . ?
C86 C85 H85A 109.9 . . ?
C86 C85 H85B 109.9 . . ?
O7 C86 C85 107.98(12) . . ?
O7 C86 H86A 110.1 . . ?
O7 C86 H86B 110.1 . . ?
C85 C86 H86A 110.1 . . ?
C85 C86 H86B 110.1 . . ?
H86A C86 H86B 108.4 . . ?
C107 C102 C101 118.6(7) . . ?
C103 C102 C107 119.2(6) . . ?
C103 C102 C101 122.1(7) . . ?
C102 C107 H107 119.1 . . ?
C106 C107 C102 121.7(7) . . ?
C106 C107 H107 119.1 . . ?
C107 C106 H106 120.4 . . ?
C107 C106 C105 119.3(6) . . ?
C105 C106 H106 120.4 . . ?
C106 C105 H105 120.6 . . ?
C104 C105 C106 118.8(6) . . ?
C104 C105 H105 120.6 . . ?
C105 C104 H104 119.7 . . ?
C105 C104 C103 120.6(6) . . ?
C103 C104 H104 119.7 . . ?
C102 C103 C104 120.3(6) . . ?
C102 C103 H103 119.8 . . ?
C104 C103 H103 119.8 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C89 C88 C93 120.0 . . ?
C89 C88 C87 119.72(15) . . ?
C93 C88 C87 120.28(15) . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C90 C91 H91 120.0 . . ?
C90 C91 C92 120.0 . . ?
C92 C91 H91 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C88 C93 H93 120.0 . . ?
C92 C93 C88 120.0 . . ?
C92 C93 H93 120.0 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1C C1B C1A 123.6(6) . . ?
C1C C1B C1G 120.0 . . ?
C1G C1B C1A 116.3(6) . . ?
C1B C1C H1C 120.0 . . ?
C1B C1C C1D 120.0 . . ?
C1D C1C H1C 120.0 . . ?
C1C C1D H1D 120.0 . . ?
C1E C1D C1C 120.0 . . ?
C1E C1D H1D 120.0 . . ?
C1D C1E H1E 120.0 . . ?
C1F C1E C1D 120.0 . . ?
C1F C1E H1E 120.0 . . ?
C1E C1F H1F 120.0 . . ?
C1G C1F C1E 120.0 . . ?
C1G C1F H1F 120.0 . . ?
C1B C1G H1G 120.0 . . ?
C1F C1G C1B 120.0 . . ?
C1F C1G H1G 120.0 . . ?
C95 C100 H100 120.0 . . ?
C95 C100 C99 120.0 . . ?
C99 C100 H100 120.0 . . ?
C100 C95 C94 118.5(4) . . ?
C96 C95 C100 120.0 . . ?
C96 C95 C94 121.5(4) . . ?
C95 C96 H96 120.0 . . ?
C95 C96 C97 120.0 . . ?
C97 C96 H96 120.0 . . ?
C96 C97 H97 120.0 . . ?
C96 C97 C98 120.0 . . ?
C98 C97 H97 120.0 . . ?
C97 C98 H98 120.0 . . ?
C99 C98 C97 120.0 . . ?
C99 C98 H98 120.0 . . ?
C100 C99 H99 120.0 . . ?
C98 C99 C100 120.0 . . ?
C98 C99 H99 120.0 . . ?
C95 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
C95 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C95A C1H H1H 120.0 . . ?
C95A C1H C99A 120.0 . . ?
C99A C1H H1H 120.0 . . ?
C1H C95A C94A 119.3(5) . . ?
C96A C95A C1H 120.0 . . ?
C96A C95A C94A 120.6(5) . . ?
C95A C96A H96A 120.0 . . ?
C95A C96A C97A 120.0 . . ?
C97A C96A H96A 120.0 . . ?
C96A C97A H97A 120.0 . . ?
C98A C97A C96A 120.0 . . ?
C98A C97A H97A 120.0 . . ?
C97A C98A H98A 120.0 . . ?
C99A C98A C97A 120.0 . . ?
C99A C98A H98A 120.0 . . ?
C1H C99A H99A 120.0 . . ?
C98A C99A C1H 120.0 . . ?
C98A C99A H99A 120.0 . . ?
C95A C94A H94D 109.5 . . ?
C95A C94A H94E 109.5 . . ?
C95A C94A H94F 109.5 . . ?
H94D C94A H94E 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
C109 C114 H114 120.0 . . ?
C109 C114 C113 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C109 C108 123.7(4) . . ?
C110 C109 C114 120.0 . . ?
C110 C109 C108 116.2(4) . . ?
C109 C110 H110 120.0 . . ?
C109 C110 C111 120.0 . . ?
C111 C110 H110 120.0 . . ?
C110 C111 H111 120.0 . . ?
C112 C111 C110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C111 C112 H112 120.0 . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 H113 120.0 . . ?
C109 C108 H10D 109.5 . . ?
C109 C108 H10E 109.5 . . ?
C109 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
H1IA C1I H1IB 109.5 . . ?
H1IA C1I H1IC 109.5 . . ?
H1IB C1I H1IC 109.5 . . ?
C1K C1I H1IA 109.5 . . ?
C1K C1I H1IB 109.5 . . ?
C1K C1I H1IC 109.5 . . ?
C1K C1J H1J 120.0 . . ?
C1K C1J C1O 120.0 . . ?
C1O C1J H1J 120.0 . . ?
C1J C1K C1I 122.0(9) . . ?
C1J C1K C1L 120.0 . . ?
C1L C1K C1I 118.0(9) . . ?
C1K C1L H1L 120.0 . . ?
C1M C1L C1K 120.0 . . ?
C1M C1L H1L 120.0 . . ?
C1L C1M H1M 120.0 . . ?
C1L C1M C1N 120.0 . . ?
C1N C1M H1M 120.0 . . ?
C1M C1N H1N 120.0 . . ?
C1O C1N C1M 120.0 . . ?
C1O C1N H1N 120.0 . . ?
C1J C1O H1O 120.0 . . ?
C1N C1O C1J 120.0 . . ?
C1N C1O H1O 120.0 . . ?
H1PA C1P H1PB 109.5 . . ?
H1PA C1P H1PC 109.5 . . ?
H1PB C1P H1PC 109.5 . . ?
C1R C1P H1PA 109.5 . . ?
C1R C1P H1PB 109.5 . . ?
C1R C1P H1PC 109.5 . . ?
C1R C1Q H1Q 120.0 . . ?
C1R C1Q C1V 120.0 . . ?
C1V C1Q H1Q 120.0 . . ?
C1Q C1R C1P 120.0 . . ?
C1S C1R C1P 120.0 . . ?
C1S C1R C1Q 120.0 . . ?
C1R C1S H1S 120.0 . . ?
C1R C1S C1T 120.0 . . ?
C1T C1S H1S 120.0 . . ?
C1S C1T H1T 120.0 . . ?
C1U C1T C1S 120.0 . . ?
C1U C1T H1T 120.0 . . ?
C1T C1U H1U 120.0 . . ?
C1T C1U C1V 120.0 . . ?
C1V C1U H1U 120.0 . . ?
C1Q C1V H1V 120.0 . . ?
C1U C1V C1Q 120.0 . . ?
C1U C1V H1V 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 C3 -166.82(10) . . . . ?
P1 C1 C2 C7 17.33(18) . . . . ?
P1 C1 C6 C5 166.39(11) . . . . ?
P1 C1 C6 C19 -18.55(18) . . . . ?
S1 P1 C1 C2 -54.48(11) . . . . ?
S1 P1 C1 C6 133.89(10) . . . . ?
S1 P1 C31 N1 51.7(6) . . . . ?
S2 P1 C1 C2 81.89(10) . . . . ?
S2 P1 C1 C6 -89.74(11) . . . . ?
S2 P1 C31 N1 -73.6(6) . . . . ?
K1 P1 C1 C2 26.4(2) . . . . ?
K1 P1 C1 C6 -145.18(10) . . . . ?
K1 P1 C31 N1 -11.3(6) . . . . ?
K1 O1 C32 C33 65.17(12) . . . . ?
K1 O1 C43 C42 -56.97(12) . . . . ?
K1 O2 C33 C32 27.74(16) . . . . ?
K1 O2 C34 C35 -30.58(16) . . . . ?
K1 O3 C35 C34 -54.86(14) . . . . ?
K1 O3 C36 C37 -60.60(13) . . . . ?
K1 O4 C37 C36 -33.63(16) . . . . ?
K1 O4 C38 C39 42.1(2) . . . . ?
K1 O5 C39 C38 56.8(2) . . . . ?
K1 O5 C40 C41 57.31(16) . . . . ?
K1 O6 C41 C40 32.57(16) . . . . ?
K1 O6 C42 C43 -39.49(15) . . . . ?
O1 C32 C33 O2 -63.66(16) . . . . ?
O2 C34 C35 O3 57.43(17) . . . . ?
O3 C36 C37 O4 61.46(16) . . . . ?
O4 C38 C39 O5 -65.5(2) . . . . ?
O5 C40 C41 O6 -61.20(18) . . . . ?
O6 C42 C43 O1 64.75(15) . . . . ?
C1 P1 C31 N1 172.7(6) . . . . ?
C1 C2 C3 C4 -1.3(2) . . . . ?
C1 C2 C7 C8 -102.66(16) . . . . ?
C1 C2 C7 C12 83.38(17) . . . . ?
C1 C6 C19 C20 99.00(16) . . . . ?
C1 C6 C19 C24 -84.36(17) . . . . ?
C2 C1 C6 C5 -5.19(19) . . . . ?
C2 C1 C6 C19 169.86(12) . . . . ?
C2 C3 C4 C5 -2.6(2) . . . . ?
C2 C7 C8 C9 -176.13(13) . . . . ?
C2 C7 C8 C13 1.2(2) . . . . ?
C2 C7 C12 C11 175.21(13) . . . . ?
C2 C7 C12 C16 -3.6(2) . . . . ?
C3 C2 C7 C8 81.33(17) . . . . ?
C3 C2 C7 C12 -92.63(16) . . . . ?
C3 C4 C5 C6 2.5(2) . . . . ?
C4 C5 C6 C1 1.4(2) . . . . ?
C4 C5 C6 C19 -174.07(14) . . . . ?
C5 C6 C19 C20 -85.77(16) . . . . ?
C5 C6 C19 C24 90.88(16) . . . . ?
C6 C1 C2 C3 5.14(19) . . . . ?
C6 C1 C2 C7 -170.70(13) . . . . ?
C6 C19 C20 C21 178.72(13) . . . . ?
C6 C19 C20 C25 -1.8(2) . . . . ?
C6 C19 C24 C23 179.88(12) . . . . ?
C6 C19 C24 C28 1.35(19) . . . . ?
C7 C2 C3 C4 174.97(14) . . . . ?
C7 C8 C9 C10 1.4(2) . . . . ?
C7 C8 C13 C14 135.42(14) . . . . ?
C7 C8 C13 C15 -101.06(16) . . . . ?
C7 C12 C16 C17 -149.72(15) . . . . ?
C7 C12 C16 C18 86.27(18) . . . . ?
C8 C7 C12 C11 1.3(2) . . . . ?
C8 C7 C12 C16 -177.49(13) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 C8 C13 C14 -47.29(19) . . . . ?
C9 C8 C13 C15 76.24(18) . . . . ?
C9 C10 C11 C12 -1.7(3) . . . . ?
C10 C11 C12 C7 0.8(2) . . . . ?
C10 C11 C12 C16 179.57(16) . . . . ?
C11 C12 C16 C17 31.5(2) . . . . ?
C11 C12 C16 C18 -92.46(19) . . . . ?
C12 C7 C8 C9 -2.3(2) . . . . ?
C12 C7 C8 C13 175.01(13) . . . . ?
C13 C8 C9 C10 -176.02(15) . . . . ?
C19 C20 C21 C22 0.9(2) . . . . ?
C19 C20 C25 C26 -136.65(15) . . . . ?
C19 C20 C25 C27 98.58(17) . . . . ?
C19 C24 C28 C29 106.86(16) . . . . ?
C19 C24 C28 C30 -128.70(16) . . . . ?
C20 C19 C24 C23 -3.5(2) . . . . ?
C20 C19 C24 C28 177.97(13) . . . . ?
C20 C21 C22 C23 -2.6(2) . . . . ?
C21 C20 C25 C26 42.79(19) . . . . ?
C21 C20 C25 C27 -81.98(19) . . . . ?
C21 C22 C23 C24 1.2(2) . . . . ?
C22 C23 C24 C19 1.8(2) . . . . ?
C22 C23 C24 C28 -179.62(14) . . . . ?
C23 C24 C28 C29 -71.64(18) . . . . ?
C23 C24 C28 C30 52.8(2) . . . . ?
C24 C19 C20 C21 2.2(2) . . . . ?
C24 C19 C20 C25 -178.37(13) . . . . ?
C25 C20 C21 C22 -178.57(14) . . . . ?
C31 P1 C1 C2 -166.42(10) . . . . ?
C31 P1 C1 C6 21.96(13) . . . . ?
C32 O1 C43 C42 -175.65(12) . . . . ?
C33 O2 C34 C35 178.02(13) . . . . ?
C34 O2 C33 C32 179.47(13) . . . . ?
C35 O3 C36 C37 171.59(12) . . . . ?
C36 O3 C35 C34 74.66(16) . . . . ?
C37 O4 C38 C39 -178.66(16) . . . . ?
C38 O4 C37 C36 -172.16(15) . . . . ?
C39 O5 C40 C41 -70.6(2) . . . . ?
C40 O5 C39 C38 -178.18(16) . . . . ?
C41 O6 C42 C43 172.51(13) . . . . ?
C42 O6 C41 C40 -179.79(13) . . . . ?
C43 O1 C32 C33 -173.78(12) . . . . ?
P2 C44 C45 C46 169.98(10) . . . . ?
P2 C44 C45 C50 -11.59(18) . . . . ?
P2 C44 C49 C48 -168.07(10) . . . . ?
P2 C44 C49 C62 17.40(18) . . . . ?
S3 P2 C44 C45 55.24(11) . . . . ?
S3 P2 C44 C49 -130.96(10) . . . . ?
S3 P2 C74 N2 -54.4(6) . . . . ?
S4 P2 C44 C45 -81.29(10) . . . . ?
S4 P2 C44 C49 92.52(11) . . . . ?
S4 P2 C74 N2 70.2(6) . . . . ?
K2 P2 C44 C45 -11.42(18) . . . . ?
K2 P2 C44 C49 162.39(8) . . . . ?
K2 P2 C74 N2 5.1(6) . . . . ?
K2 O7 C75 C76 -28.55(17) . . . . ?
K2 O7 C86 C85 43.33(15) . . . . ?
K2 O8 C76 C75 -67.18(13) . . . . ?
K2 O8 C77 C78 61.57(14) . . . . ?
K2 O9 C78 C77 37.10(17) . . . . ?
K2 O9 C79 C80 -42.59(18) . . . . ?
K2 O10 C80 C79 -57.73(15) . . . . ?
K2 O10 C81 C82 59.09(15) . . . . ?
K2 O11 C82 C81 31.61(17) . . . . ?
K2 O11 C83 C84 -26.15(17) . . . . ?
K2 O12 C84 C83 -66.53(14) . . . . ?
K2 O12 C85 C86 54.46(13) . . . . ?
O7 C75 C76 O8 65.09(17) . . . . ?
O8 C77 C78 O9 -67.34(18) . . . . ?
O9 C79 C80 O10 68.58(19) . . . . ?
O10 C81 C82 O11 -60.65(18) . . . . ?
O11 C83 C84 O12 64.40(18) . . . . ?
O12 C85 C86 O7 -65.00(16) . . . . ?
C44 P2 C74 N2 -174.3(5) . . . . ?
C44 C45 C46 C47 -0.4(2) . . . . ?
C44 C45 C50 C51 -88.81(17) . . . . ?
C44 C45 C50 C55 100.66(16) . . . . ?
C44 C49 C62 C63 -105.60(16) . . . . ?
C44 C49 C62 C67 80.98(18) . . . . ?
C45 C44 C49 C48 5.69(19) . . . . ?
C45 C44 C49 C62 -168.83(12) . . . . ?
C45 C46 C47 C48 3.4(2) . . . . ?
C45 C50 C51 C52 -170.56(13) . . . . ?
C45 C50 C51 C56 7.2(2) . . . . ?
C45 C50 C55 C54 171.32(13) . . . . ?
C45 C50 C55 C59 -5.7(2) . . . . ?
C46 C45 C50 C51 89.69(15) . . . . ?
C46 C45 C50 C55 -80.84(16) . . . . ?
C46 C47 C48 C49 -1.8(2) . . . . ?
C47 C48 C49 C44 -2.8(2) . . . . ?
C47 C48 C49 C62 172.27(13) . . . . ?
C48 C49 C62 C63 79.64(17) . . . . ?
C48 C49 C62 C67 -93.79(16) . . . . ?
C49 C44 C45 C46 -4.09(18) . . . . ?
C49 C44 C45 C50 174.34(12) . . . . ?
C49 C62 C63 C64 -176.50(14) . . . . ?
C49 C62 C63 C68 1.7(2) . . . . ?
C49 C62 C67 C66 176.96(14) . . . . ?
C49 C62 C67 C71 -2.3(2) . . . . ?
C50 C45 C46 C47 -179.08(13) . . . . ?
C50 C51 C52 C53 -0.6(2) . . . . ?
C50 C51 C56 C57 -90.00(18) . . . . ?
C50 C51 C56 C58 146.22(15) . . . . ?
C50 C55 C59 C60 98.97(18) . . . . ?
C50 C55 C59 C61 -137.62(16) . . . . ?
C51 C50 C55 C54 0.9(2) . . . . ?
C51 C50 C55 C59 -176.09(13) . . . . ?
C51 C52 C53 C54 0.3(3) . . . . ?
C52 C51 C56 C57 87.69(19) . . . . ?
C52 C51 C56 C58 -36.1(2) . . . . ?
C52 C53 C54 C55 0.5(3) . . . . ?
C53 C54 C55 C50 -1.1(2) . . . . ?
C53 C54 C55 C59 175.91(15) . . . . ?
C54 C55 C59 C60 -78.0(2) . . . . ?
C54 C55 C59 C61 45.4(2) . . . . ?
C55 C50 C51 C52 -0.1(2) . . . . ?
C55 C50 C51 C56 177.62(13) . . . . ?
C56 C51 C52 C53 -178.31(15) . . . . ?
C62 C63 C64 C65 1.0(3) . . . . ?
C62 C63 C68 C69 121.55(16) . . . . ?
C62 C63 C68 C70 -114.72(17) . . . . ?
C62 C67 C71 C72 -114.86(17) . . . . ?
C62 C67 C71 C73 120.70(16) . . . . ?
C63 C62 C67 C66 3.5(2) . . . . ?
C63 C62 C67 C71 -175.75(14) . . . . ?
C63 C64 C65 C66 1.0(3) . . . . ?
C64 C63 C68 C69 -60.3(2) . . . . ?
C64 C63 C68 C70 63.4(2) . . . . ?
C64 C65 C66 C67 -0.7(3) . . . . ?
C65 C66 C67 C62 -1.5(3) . . . . ?
C65 C66 C67 C71 177.80(17) . . . . ?
C66 C67 C71 C72 65.9(2) . . . . ?
C66 C67 C71 C73 -58.6(2) . . . . ?
C67 C62 C63 C64 -3.3(2) . . . . ?
C67 C62 C63 C68 174.92(14) . . . . ?
C68 C63 C64 C65 -177.26(16) . . . . ?
C74 P2 C44 C45 166.91(10) . . . . ?
C74 P2 C44 C49 -19.28(12) . . . . ?
C75 O7 C86 C85 -166.43(13) . . . . ?
C76 O8 C77 C78 178.61(13) . . . . ?
C77 O8 C76 C75 174.70(13) . . . . ?
C78 O9 C79 C80 175.96(15) . . . . ?
C79 O9 C78 C77 177.72(15) . . . . ?
C80 O10 C81 C82 -179.56(14) . . . . ?
C81 O10 C80 C79 -179.46(14) . . . . ?
C82 O11 C83 C84 -178.95(14) . . . . ?
C83 O11 C82 C81 -175.80(14) . . . . ?
C84 O12 C85 C86 171.13(13) . . . . ?
C85 O12 C84 C83 172.61(13) . . . . ?
C86 O7 C75 C76 -178.35(14) . . . . ?
C102 C107 C106 C105 0.7(10) . . . . ?
C107 C102 C103 C104 -3.9(10) . . . . ?
C107 C106 C105 C104 -1.9(9) . . . . ?
C106 C105 C104 C103 0.2(10) . . . . ?
C105 C104 C103 C102 2.7(12) . . . . ?
C103 C102 C107 C106 2.2(9) . . . . ?
C101 C102 C107 C106 -179.7(8) . . . . ?
C101 C102 C103 C104 178.1(8) . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C88 C93 C92 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
C91 C92 C93 C88 0.0 . . . . ?
C93 C88 C89 C90 0.0 . . . . ?
C87 C88 C89 C90 179.8(2) . . . . ?
C87 C88 C93 C92 -179.8(2) . . . . ?
C1A C1B C1C C1D -176.7(9) . . . . ?
C1A C1B C1G C1F 176.9(9) . . . . ?
C1B C1C C1D C1E 0.0 . . . . ?
C1C C1B C1G C1F 0.0 . . . . ?
C1C C1D C1E C1F 0.0 . . . . ?
C1D C1E C1F C1G 0.0 . . . . ?
C1E C1F C1G C1B 0.0 . . . . ?
C1G C1B C1C C1D 0.0 . . . . ?
C100 C95 C96 C97 0.0 . . . . ?
C95 C100 C99 C98 0.0 . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C96 C97 C98 C99 0.0 . . . . ?
C97 C98 C99 C100 0.0 . . . . ?
C99 C100 C95 C96 0.0 . . . . ?
C99 C100 C95 C94 -178.5(4) . . . . ?
C94 C95 C96 C97 178.4(4) . . . . ?
C1H C95A C96A C97A 0.0 . . . . ?
C95A C1H C99A C98A 0.0 . . . . ?
C95A C96A C97A C98A 0.0 . . . . ?
C96A C97A C98A C99A 0.0 . . . . ?
C97A C98A C99A C1H 0.0 . . . . ?
C99A C1H C95A C96A 0.0 . . . . ?
C99A C1H C95A C94A 176.0(5) . . . . ?
C94A C95A C96A C97A -176.0(5) . . . . ?
C114 C109 C110 C111 0.0 . . . . ?
C109 C114 C113 C112 0.0 . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C111 C112 C113 0.0 . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C113 C114 C109 C110 0.0 . . . . ?
C113 C114 C109 C108 -175.3(5) . . . . ?
C108 C109 C110 C111 175.7(5) . . . . ?
C1I C1K C1L C1M -179.9(10) . . . . ?
C1J C1K C1L C1M 0.0 . . . . ?
C1K C1J C1O C1N 0.0 . . . . ?
C1K C1L C1M C1N 0.0 . . . . ?
C1L C1M C1N C1O 0.0 . . . . ?
C1M C1N C1O C1J 0.0 . . . . ?
C1O C1J C1K C1I 179.9(11) . . . . ?
C1O C1J C1K C1L 0.0 . . . . ?
C1P C1R C1S C1T -179.8(10) . . . . ?
C1Q C1R C1S C1T 0.0 . . . . ?
C1R C1Q C1V C1U 0.0 . . . . ?
C1R C1S C1T C1U 0.0 . . . . ?
C1S C1T C1U C1V 0.0 . . . . ?
C1T C1U C1V C1Q 0.0 . . . . ?
C1V C1Q C1R C1P 179.8(10) . . . . ?
C1V C1Q C1R C1S 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ks1605-cn_DippTerPO2_CN_NC_Na_15-c-5_cmpd4O2
_database_code_depnum_ccdc_archive 'CCDC 2401214'
loop_
_audit_author_name
_audit_author_address
'Christian Hering-Junghans'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2024-11-07 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2024-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H57 N Na O7 P, 2(C7 H8)'
_chemical_formula_sum            'C55 H73 N Na O7 P'
_chemical_formula_weight         914.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.760(3)
_cell_length_b                   12.763(3)
_cell_length_c                   16.898(3)
_cell_angle_alpha                92.40(3)
_cell_angle_beta                 107.37(3)
_cell_angle_gamma                91.81(3)
_cell_volume                     2621.4(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    44016
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      1.60
_cell_measurement_theta_min      29.60
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'LANA (Stoe & Cie, 2012)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43845
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.388
_diffrn_reflns_theta_min         1.599
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9792
_reflns_number_total             14197
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2012)'
_computing_cell_refinement       X-AREA
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         14197
_refine_ls_number_restraints     375
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0768P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1293
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{N1, C31A}
{N1A, C31}
2. Others
 Fixed Uiso: H3(0.041) H4(0.043) H5(0.039) H9(0.051) H10(0.055) H11(0.051)
 H13(0.05) H14A(0.101) H14B(0.101) H14C(0.101) H15A(0.095) H15B(0.095)
 H15C(0.095) H16(0.047) H17A(0.072) H17B(0.072) H17C(0.072) H18A(0.072)
 H18B(0.072) H18C(0.072) H21(0.048) H22(0.053) H23(0.052) H25(0.049) H26A(0.08)
 H26B(0.08) H26C(0.08) H27A(0.134) H27B(0.134) H27C(0.134) H28(0.054)
 H29A(0.094) H29B(0.094) H29C(0.094) H30A(0.084) H30B(0.084) H30C(0.084)
 H32A(0.078) H32B(0.078) H33A(0.079) H33B(0.079) H34A(0.094) H34B(0.094)
 H35A(0.096) H35B(0.096) H36A(0.084) H36B(0.084) H37A(0.068) H37B(0.068)
 H38A(0.054) H38B(0.054) H39A(0.052) H39B(0.052) H40A(0.077) H40B(0.077)
 H41A(0.083) H41B(0.083) H32C(0.078) H32D(0.078) H33C(0.084) H33D(0.084)
 H34C(0.065) H34D(0.065) H35C(0.061) H35D(0.061) H36C(0.061) H36D(0.061)
 H37C(0.061) H37D(0.061) H38C(0.078) H38D(0.078) H39C(0.079) H39D(0.079)
 H40C(0.094) H40D(0.094) H41C(0.096) H41D(0.096) H51(0.07) H52(0.07) H53(0.07)
 H54(0.067) H55(0.066) H56A(0.133) H56B(0.133) H56C(0.133) H61A(0.075)
 H62A(0.08) H63A(0.076) H64A(0.067) H65A(0.068) H66A(0.129) H66B(0.129)
 H66C(0.129) H61B(0.063) H62B(0.08) H63B(0.082) H64B(0.069) H65B(0.053)
 H66D(0.131) H66E(0.131) H66F(0.131)
 Fixed X: H3(0.640948) H4(0.522165) H5(0.456041) H9(0.983624) H10(0.928305)
 H11(0.742735) H13(0.802365) H14A(1.001893) H14B(0.955216) H14C(0.890358)
 H15A(0.889208) H15B(0.956578) H15C(1.000505) H16(0.52127) H17A(0.541217)
 H17B(0.447138) H17C(0.566328) H18A(0.571694) H18B(0.455068) H18C(0.55929)
 H21(0.580014) H22(0.393493) H23(0.266811) H25(0.703841) H26A(0.751833)
 H26B(0.833603) H26C(0.72795) H27A(0.68992) H27B(0.807188) H27C(0.71052)
 H28(0.327606) H29A(0.166694) H29B(0.166903) H29C(0.257439) H30A(0.178318)
 H30B(0.273337) H30C(0.175091) H32A(0.599873) H32B(0.642568) H33A(0.611835)
 H33B(0.498818) H34A(0.447943) H34B(0.461685) H35A(0.625464) H35B(0.541146)
 H36A(0.688213) H36B(0.762584) H37A(0.863737) H37B(0.775488) H38A(0.881909)
 H38B(0.9872) H39A(1.017913) H39B(1.027813) H40A(0.953875) H40B(0.948327)
 H41A(0.815421) H41B(0.763044) H32C(0.874668) H32D(0.968684) H33C(1.017261)
 H33D(1.02877) H34C(0.9859) H34D(0.97589) H35C(0.8601) H35D(0.79719)
 H36C(0.635666) H36D(0.689678) H37C(0.640705) H37D(0.535671) H38C(0.445463)
 H38D(0.464003) H39C(0.626727) H39D(0.527864) H40C(0.660801) H40D(0.742809)
 H41C(0.829441) H41D(0.740475) H51(0.105073) H52(0.260964) H53(0.246461)
 H54(0.073048) H55(-0.082403) H56A(-0.085713) H56B(-0.154911) H56C(-0.146264)
 H61A(0.282691) H62A(0.302824) H63A(0.246096) H64A(0.169492) H65A(0.146446)
 H66A(0.222867) H66B(0.116489) H66C(0.235054) H61B(0.183105) H62B(0.142548)
 H63B(0.169944) H64B(0.240308) H65B(0.272379) H66D(0.285654) H66E(0.314484)
 H66F(0.19127)
 Fixed Y: H3(0.822527) H4(0.699527) H5(0.553274) H9(0.884604) H10(1.046726)
 H11(1.078728) H13(0.666678) H14A(0.767308) H14B(0.653637) H14C(0.755754)
 H15A(0.646894) H15B(0.589639) H15C(0.701248) H16(0.887879) H17A(0.999167)
 H17B(1.039673) H17C(1.098033) H18A(1.067582) H18B(1.004591) H18C(0.949961)
 H21(0.254109) H22(0.209556) H23(0.338996) H25(0.509004) H26A(0.305732)
 H26B(0.407636) H26C(0.402007) H27A(0.430274) H27B(0.406895) H27C(0.317517)
 H28(0.610997) H29A(0.452994) H29B(0.574935) H29C(0.50224) H30A(0.486036)
 H30B(0.562527) H30C(0.610154) H32A(0.503396) H32B(0.467211) H33A(0.647226)
 H33B(0.584936) H34A(0.801992) H34B(0.763334) H35A(0.855063) H35B(0.934065)
 H36A(1.030716) H36B(0.967001) H37A(1.015267) H37B(0.949321) H38A(0.822506)
 H38B(0.88467) H39A(0.734646) H39B(0.707723) H40A(0.513444) H40B(0.58055)
 H41A(0.442936) H41B(0.486133) H32C(0.850126) H32D(0.91682) H33C(0.764238)
 H33D(0.748272) H34C(0.544178) H34D(0.592784) H35C(0.439356) H35D(0.490882)
 H36C(0.474758) H36D(0.435569) H37C(0.600962) H37D(0.526006) H38C(0.745593)
 H38D(0.697492) H39C(0.802364) H39D(0.876619) H40C(1.011635) H40D(0.94128)
 H41C(1.015401) H41D(0.952319) H51(0.77697) H52(0.782525) H53(0.770312)
 H54(0.74983) H55(0.742467) H56A(0.759513) H56B(0.809007) H56C(0.684433)
 H61A(0.81569) H62A(0.765335) H63A(0.872606) H64A(1.03023) H65A(1.081114)
 H66A(0.930368) H66B(0.991928) H66C(1.051522) H61B(1.018925) H62B(1.130425)
 H63B(1.083143) H64B(0.925321) H65B(0.804669) H66D(0.761973) H66E(0.860803)
 H66F(0.811712)
 Fixed Z: H3(1.011474) H4(1.042079) H5(0.951967) H9(0.938943) H10(0.888411)
 H11(0.837381) H13(0.948606) H14A(1.052566) H14B(1.065754) H14C(1.077023)
 H15A(0.845551) H15B(0.926391) H15C(0.906368) H16(0.818853) H17A(0.937104)
 H17B(0.860199) H17C(0.889324) H18A(0.739222) H18B(0.714655) H18C(0.699787)
 H21(0.796431) H22(0.745512) H23(0.734585) H25(0.863424) H26A(0.810689)
 H26B(0.831502) H26C(0.751087) H27A(0.981977) H27B(0.970553) H27C(0.945752)
 H28(0.797178) H29A(0.802853) H29B(0.829168) H29C(0.884323) H30A(0.664629)
 H30B(0.652238) H30C(0.680882) H32A(0.525875) H32B(0.448946) H33A(0.399189)
 H33B(0.395935) H34A(0.482503) H34B(0.395062) H35A(0.421927) H35B(0.443697)
 H36A(0.561217) H36B(0.516419) H37A(0.65578) H37B(0.687315) H38A(0.750982)
 H38B(0.739328) H39A(0.660116) H39B(0.754111) H40A(0.667338) H40B(0.588127)
 H41A(0.552078) H41B(0.621789) H32C(0.747729) H32D(0.723212) H33C(0.66319)
 H33D(0.759065) H34C(0.700769) H34D(0.612756) H35C(0.593096) H35D(0.653459)
 H36C(0.545304) H36D(0.47527) H37C(0.409987) H37D(0.406974) H38C(0.473255)
 H38D(0.389675) H39C(0.414087) H39D(0.415376) H40C(0.523868) H40D(0.49055)
 H41C(0.626842) H41D(0.658754) H51(0.530664) H52(0.48826) H53(0.347413)
 H54(0.249159) H55(0.292164) H56A(0.504158) H56B(0.420016) H56C(0.42424)
 H61A(0.75439) H62A(0.887362) H63A(0.979872) H64A(0.938411) H65A(0.80534)
 H66A(0.647524) H66B(0.650085) H66C(0.678738) H61B(0.917956) H62B(0.813446)
 H63B(0.686746) H64B(0.669287) H65B(0.770516) H66D(0.910062) H66E(0.975522)
 H66F(0.942296)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.38591(12) 0.74838(13) 0.64422(9) 0.0577(4) Uani 0.492(15) 1 d . . P A 3
C31 C 0.46710(10) 0.71481(10) 0.68302(7) 0.0412(3) Uani 0.492(15) 1 d . . P A 3
O1 O 0.67577(8) 0.75594(8) 0.72611(5) 0.0435(2) Uani 1 1 d . . . . .
O2 O 0.60520(8) 0.56457(7) 0.69946(5) 0.0412(2) Uani 1 1 d . . . . .
Na1 Na 0.71547(4) 0.71843(4) 0.60688(3) 0.04075(13) Uani 1 1 d . . . . .
P1 P 0.60116(2) 0.67015(2) 0.73595(2) 0.03014(8) Uani 1 1 d . . . . .
C1 C 0.59022(8) 0.67149(8) 0.84077(7) 0.0269(2) Uani 1 1 d . . . . .
C2 C 0.63567(9) 0.75662(9) 0.89833(7) 0.0293(2) Uani 1 1 d . . . . .
C3 C 0.61038(10) 0.76501(10) 0.97311(7) 0.0344(3) Uani 1 1 d . . . . .
H3 H 0.640948 0.822527 1.011474 0.041 Uiso 1 1 calc R U . . .
C4 C 0.54178(10) 0.69120(10) 0.99227(8) 0.0361(3) Uani 1 1 d . . . . .
H4 H 0.522165 0.699527 1.042079 0.043 Uiso 1 1 calc R U . . .
C5 C 0.50189(9) 0.60495(9) 0.93811(7) 0.0322(2) Uani 1 1 d . . . . .
H5 H 0.456041 0.553274 0.951967 0.039 Uiso 1 1 calc R U . . .
C6 C 0.52724(9) 0.59186(9) 0.86366(7) 0.0283(2) Uani 1 1 d . . . . .
C7 C 0.71837(9) 0.83784(9) 0.88913(7) 0.0316(2) Uani 1 1 d . . . . .
C8 C 0.83053(10) 0.81797(10) 0.91993(8) 0.0361(3) Uani 1 1 d . . . . .
C9 C 0.90747(11) 0.89706(11) 0.91867(8) 0.0426(3) Uani 1 1 d . . . . .
H9 H 0.983624 0.884604 0.938943 0.051 Uiso 1 1 calc R U . . .
C10 C 0.87474(12) 0.99331(11) 0.88841(9) 0.0460(3) Uani 1 1 d . . . . .
H10 H 0.928305 1.046726 0.888411 0.055 Uiso 1 1 calc R U . . .
C11 C 0.76443(11) 1.01220(10) 0.85815(9) 0.0427(3) Uani 1 1 d . . . . .
H11 H 0.742735 1.078728 0.837381 0.051 Uiso 1 1 calc R U . . .
C12 C 0.68424(10) 0.93502(9) 0.85761(7) 0.0351(3) Uani 1 1 d . . . . .
C13 C 0.86935(10) 0.71245(11) 0.95367(9) 0.0417(3) Uani 1 1 d . . . . .
H13 H 0.802365 0.666678 0.948606 0.050 Uiso 1 1 calc R U . . .
C14 C 0.93508(16) 0.72325(14) 1.04546(11) 0.0672(5) Uani 1 1 d . . . . .
H14A H 1.001893 0.767308 1.052566 0.101 Uiso 1 1 calc R U . . .
H14B H 0.955216 0.653637 1.065754 0.101 Uiso 1 1 calc R U . . .
H14C H 0.890358 0.755754 1.077023 0.101 Uiso 1 1 calc R U . . .
C15 C 0.93472(15) 0.65770(14) 0.90354(12) 0.0634(4) Uani 1 1 d . . . . .
H15A H 0.889208 0.646894 0.845551 0.095 Uiso 1 1 calc R U . . .
H15B H 0.956578 0.589639 0.926391 0.095 Uiso 1 1 calc R U . . .
H15C H 1.000505 0.701248 0.906368 0.095 Uiso 1 1 calc R U . . .
C16 C 0.56339(11) 0.95644(10) 0.82357(8) 0.0388(3) Uani 1 1 d . . . . .
H16 H 0.521270 0.887879 0.818853 0.047 Uiso 1 1 calc R U . . .
C17 C 0.52617(12) 1.02994(11) 0.88289(9) 0.0479(3) Uani 1 1 d . . . . .
H17A H 0.541217 0.999167 0.937104 0.072 Uiso 1 1 calc R U . . .
H17B H 0.447138 1.039673 0.860199 0.072 Uiso 1 1 calc R U . . .
H17C H 0.566328 1.098033 0.889324 0.072 Uiso 1 1 calc R U . . .
C18 C 0.53479(12) 0.99842(11) 0.73647(9) 0.0479(3) Uani 1 1 d . . . . .
H18A H 0.571694 1.067582 0.739222 0.072 Uiso 1 1 calc R U . . .
H18B H 0.455068 1.004591 0.714655 0.072 Uiso 1 1 calc R U . . .
H18C H 0.559290 0.949961 0.699787 0.072 Uiso 1 1 calc R U . . .
C19 C 0.48937(9) 0.48683(9) 0.81821(7) 0.0303(2) Uani 1 1 d . . . . .
C20 C 0.56662(10) 0.40895(9) 0.82213(8) 0.0337(2) Uani 1 1 d . . . . .
C21 C 0.52846(11) 0.30688(10) 0.79407(8) 0.0402(3) Uani 1 1 d . . . . .
H21 H 0.580014 0.254109 0.796431 0.048 Uiso 1 1 calc R U . . .
C22 C 0.41790(12) 0.28022(10) 0.76294(9) 0.0444(3) Uani 1 1 d . . . . .
H22 H 0.393493 0.209556 0.745512 0.053 Uiso 1 1 calc R U . . .
C23 C 0.34305(11) 0.35710(11) 0.75731(9) 0.0435(3) Uani 1 1 d . . . . .
H23 H 0.266811 0.338996 0.734585 0.052 Uiso 1 1 calc R U . . .
C24 C 0.37659(10) 0.46060(10) 0.78416(8) 0.0368(3) Uani 1 1 d . . . . .
C25 C 0.68944(10) 0.43122(11) 0.85988(9) 0.0408(3) Uani 1 1 d . . . . .
H25 H 0.703841 0.509004 0.863424 0.049 Uiso 1 1 calc R U . . .
C26 C 0.75666(12) 0.38232(13) 0.80876(10) 0.0532(4) Uani 1 1 d . . . . .
H26A H 0.751833 0.305732 0.810689 0.080 Uiso 1 1 calc R U . . .
H26B H 0.833603 0.407636 0.831502 0.080 Uiso 1 1 calc R U . . .
H26C H 0.727950 0.402007 0.751087 0.080 Uiso 1 1 calc R U . . .
C27 C 0.72765(14) 0.3931(2) 0.94727(11) 0.0895(8) Uani 1 1 d . . . . .
H27A H 0.689920 0.430274 0.981977 0.134 Uiso 1 1 calc R U . . .
H27B H 0.807188 0.406895 0.970553 0.134 Uiso 1 1 calc R U . . .
H27C H 0.710520 0.317517 0.945752 0.134 Uiso 1 1 calc R U . . .
C28 C 0.28930(10) 0.54135(11) 0.77578(9) 0.0450(3) Uani 1 1 d . . . . .
H28 H 0.327606 0.610997 0.797178 0.054 Uiso 1 1 calc R U . . .
C29 C 0.21328(12) 0.51557(16) 0.82768(11) 0.0628(5) Uani 1 1 d . . . . .
H29A H 0.166694 0.452994 0.802853 0.094 Uiso 1 1 calc R U . . .
H29B H 0.166903 0.574935 0.829168 0.094 Uiso 1 1 calc R U . . .
H29C H 0.257439 0.502240 0.884323 0.094 Uiso 1 1 calc R U . . .
C30 C 0.22312(12) 0.55086(14) 0.68533(11) 0.0560(4) Uani 1 1 d . . . . .
H30A H 0.178318 0.486036 0.664629 0.084 Uiso 1 1 calc R U . . .
H30B H 0.273337 0.562527 0.652238 0.084 Uiso 1 1 calc R U . . .
H30C H 0.175091 0.610154 0.680882 0.084 Uiso 1 1 calc R U . . .
O3A O 0.7411(6) 0.5746(6) 0.5270(5) 0.0570(14) Uani 0.422(8) 1 d . U P B 1
O4A O 0.5531(6) 0.6877(6) 0.4906(4) 0.0644(15) Uani 0.422(8) 1 d . U P B 1
O5A O 0.6465(6) 0.8799(7) 0.5402(6) 0.0643(17) Uani 0.422(8) 1 d . U P B 1
O6A O 0.8608(5) 0.8633(6) 0.6326(5) 0.0421(13) Uani 0.422(8) 1 d . U P B 1
O7A O 0.8888(7) 0.6541(7) 0.6719(7) 0.0513(15) Uani 0.422(8) 1 d . U P B 1
C32A C 0.6363(6) 0.5279(7) 0.4854(5) 0.0649(17) Uani 0.422(8) 1 d . U P B 1
H32A H 0.599873 0.503396 0.525875 0.078 Uiso 0.422(8) 1 calc R U P B 1
H32B H 0.642568 0.467211 0.448946 0.078 Uiso 0.422(8) 1 calc R U P B 1
C33A C 0.5699(6) 0.6146(7) 0.4332(4) 0.0660(16) Uani 0.422(8) 1 d . U P B 1
H33A H 0.611835 0.647226 0.399189 0.079 Uiso 0.422(8) 1 calc R U P B 1
H33B H 0.498818 0.584936 0.395935 0.079 Uiso 0.422(8) 1 calc R U P B 1
C34A C 0.5021(6) 0.7805(7) 0.4542(5) 0.0782(18) Uani 0.422(8) 1 d . U P B 1
H34A H 0.447943 0.801992 0.482503 0.094 Uiso 0.422(8) 1 calc R U P B 1
H34B H 0.461685 0.763334 0.395062 0.094 Uiso 0.422(8) 1 calc R U P B 1
C35A C 0.5807(6) 0.8690(7) 0.4597(5) 0.0803(19) Uani 0.422(8) 1 d . U P B 1
H35A H 0.625464 0.855063 0.421927 0.096 Uiso 0.422(8) 1 calc R U P B 1
H35B H 0.541146 0.934065 0.443697 0.096 Uiso 0.422(8) 1 calc R U P B 1
C36A C 0.7256(6) 0.9641(7) 0.5602(6) 0.0704(19) Uani 0.422(8) 1 d . U P B 1
H36A H 0.688213 1.030716 0.561217 0.084 Uiso 0.422(8) 1 calc R U P B 1
H36B H 0.762584 0.967001 0.516419 0.084 Uiso 0.422(8) 1 calc R U P B 1
C37A C 0.8103(6) 0.9543(7) 0.6425(5) 0.0565(14) Uani 0.422(8) 1 d . U P B 1
H37A H 0.863737 1.015267 0.655780 0.068 Uiso 0.422(8) 1 calc R U P B 1
H37B H 0.775488 0.949321 0.687315 0.068 Uiso 0.422(8) 1 calc R U P B 1
C38A C 0.9280(7) 0.8307(7) 0.7136(8) 0.0451(15) Uani 0.422(8) 1 d . U P B 1
H38A H 0.881909 0.822506 0.750982 0.054 Uiso 0.422(8) 1 calc R U P B 1
H38B H 0.987200 0.884670 0.739328 0.054 Uiso 0.422(8) 1 calc R U P B 1
C39A C 0.9768(6) 0.7285(6) 0.7011(6) 0.0437(14) Uani 0.422(8) 1 d . U P B 1
H39A H 1.017913 0.734646 0.660116 0.052 Uiso 0.422(8) 1 calc R U P B 1
H39B H 1.027813 0.707723 0.754111 0.052 Uiso 0.422(8) 1 calc R U P B 1
C40A C 0.9082(7) 0.5609(6) 0.6276(6) 0.0642(16) Uani 0.422(8) 1 d . U P B 1
H40A H 0.953875 0.513444 0.667338 0.077 Uiso 0.422(8) 1 calc R U P B 1
H40B H 0.948327 0.580550 0.588127 0.077 Uiso 0.422(8) 1 calc R U P B 1
C41A C 0.8028(7) 0.5070(6) 0.5824(6) 0.0688(16) Uani 0.422(8) 1 d . U P B 1
H41A H 0.815421 0.442936 0.552078 0.083 Uiso 0.422(8) 1 calc R U P B 1
H41B H 0.763044 0.486133 0.621789 0.083 Uiso 0.422(8) 1 calc R U P B 1
O3B O 0.8474(5) 0.8601(5) 0.6273(4) 0.0710(15) Uani 0.578(8) 1 d . U P B 2
O4B O 0.8980(6) 0.6711(6) 0.6802(5) 0.0587(14) Uani 0.578(8) 1 d . U P B 2
O5B O 0.7695(4) 0.5586(4) 0.5457(3) 0.0419(7) Uani 0.578(8) 1 d . U P B 2
O6B O 0.5647(4) 0.6443(4) 0.4926(3) 0.0546(9) Uani 0.578(8) 1 d . U P B 2
O7B O 0.6297(6) 0.8549(5) 0.5259(4) 0.0767(15) Uani 0.578(8) 1 d . U P B 2
C32B C 0.9169(7) 0.8547(6) 0.7074(6) 0.0650(17) Uani 0.578(8) 1 d . U P B 2
H32C H 0.874668 0.850126 0.747729 0.078 Uiso 0.578(8) 1 calc R U P B 2
H32D H 0.968684 0.916820 0.723212 0.078 Uiso 0.578(8) 1 calc R U P B 2
C33B C 0.9758(6) 0.7585(6) 0.7040(5) 0.0696(18) Uani 0.578(8) 1 d . U P B 2
H33C H 1.017261 0.764238 0.663190 0.084 Uiso 0.578(8) 1 calc R U P B 2
H33D H 1.028770 0.748272 0.759065 0.084 Uiso 0.578(8) 1 calc R U P B 2
C34B C 0.9356(4) 0.5776(5) 0.6531(3) 0.0538(11) Uani 0.578(8) 1 d . U P B 2
H34C H 0.985900 0.544178 0.700769 0.065 Uiso 0.578(8) 1 calc R U P B 2
H34D H 0.975890 0.592784 0.612756 0.065 Uiso 0.578(8) 1 calc R U P B 2
C35B C 0.8374(4) 0.5064(4) 0.6131(3) 0.0505(9) Uani 0.578(8) 1 d . U P B 2
H35C H 0.860100 0.439356 0.593096 0.061 Uiso 0.578(8) 1 calc R U P B 2
H35D H 0.797190 0.490882 0.653459 0.061 Uiso 0.578(8) 1 calc R U P B 2
C36B C 0.6725(4) 0.4983(3) 0.5048(3) 0.0508(9) Uani 0.578(8) 1 d . U P B 2
H36C H 0.635666 0.474758 0.545304 0.061 Uiso 0.578(8) 1 calc R U P B 2
H36D H 0.689678 0.435569 0.475270 0.061 Uiso 0.578(8) 1 calc R U P B 2
C37B C 0.5997(3) 0.5674(4) 0.4442(3) 0.0510(10) Uani 0.578(8) 1 d . U P B 2
H37C H 0.640705 0.600962 0.409987 0.061 Uiso 0.578(8) 1 calc R U P B 2
H37D H 0.535671 0.526006 0.406974 0.061 Uiso 0.578(8) 1 calc R U P B 2
C38B C 0.5021(4) 0.7250(5) 0.4471(3) 0.0650(11) Uani 0.578(8) 1 d . U P B 2
H38C H 0.445463 0.745593 0.473255 0.078 Uiso 0.578(8) 1 calc R U P B 2
H38D H 0.464003 0.697492 0.389675 0.078 Uiso 0.578(8) 1 calc R U P B 2
C39B C 0.5737(4) 0.8205(5) 0.4444(3) 0.0656(12) Uani 0.578(8) 1 d . U P B 2
H39C H 0.626727 0.802364 0.414087 0.079 Uiso 0.578(8) 1 calc R U P B 2
H39D H 0.527864 0.876619 0.415376 0.079 Uiso 0.578(8) 1 calc R U P B 2
C40B C 0.7031(7) 0.9472(5) 0.5326(4) 0.0786(15) Uani 0.578(8) 1 d . U P B 2
H40C H 0.660801 1.011635 0.523868 0.094 Uiso 0.578(8) 1 calc R U P B 2
H40D H 0.742809 0.941280 0.490550 0.094 Uiso 0.578(8) 1 calc R U P B 2
C41B C 0.7814(7) 0.9508(6) 0.6173(4) 0.0802(16) Uani 0.578(8) 1 d . U P B 2
H41C H 0.829441 1.015401 0.626842 0.096 Uiso 0.578(8) 1 calc R U P B 2
H41D H 0.740475 0.952319 0.658754 0.096 Uiso 0.578(8) 1 calc R U P B 2
C50 C -0.00646(14) 0.75871(13) 0.41566(10) 0.0566(4) Uani 1 1 d . . . . .
C51 C 0.09802(15) 0.77103(12) 0.47306(10) 0.0582(4) Uani 1 1 d . . . . .
H51 H 0.105073 0.776970 0.530664 0.070 Uiso 1 1 calc R U . . .
C52 C 0.19059(14) 0.77474(12) 0.44804(11) 0.0579(4) Uani 1 1 d . . . . .
H52 H 0.260964 0.782525 0.488260 0.070 Uiso 1 1 calc R U . . .
C53 C 0.18217(14) 0.76722(13) 0.36474(11) 0.0582(4) Uani 1 1 d . . . . .
H53 H 0.246461 0.770312 0.347413 0.070 Uiso 1 1 calc R U . . .
C54 C 0.07976(13) 0.75518(13) 0.30672(10) 0.0554(4) Uani 1 1 d . . . . .
H54 H 0.073048 0.749830 0.249159 0.067 Uiso 1 1 calc R U . . .
C55 C -0.01228(13) 0.75098(13) 0.33264(10) 0.0554(4) Uani 1 1 d . . . . .
H55 H -0.082403 0.742467 0.292164 0.066 Uiso 1 1 calc R U . . .
C56 C -0.10696(18) 0.7524(2) 0.44340(13) 0.0885(7) Uani 1 1 d . . . . .
H56A H -0.085713 0.759513 0.504158 0.133 Uiso 1 1 calc R U . . .
H56B H -0.154911 0.809007 0.420016 0.133 Uiso 1 1 calc R U . . .
H56C H -0.146264 0.684433 0.424240 0.133 Uiso 1 1 calc R U . . .
C60A C 0.21079(17) 0.95364(19) 0.76427(17) 0.0544(6) Uani 0.816(4) 1 d D . P C
1
C61A C 0.2584(7) 0.8598(5) 0.7914(3) 0.0626(14) Uani 0.816(4) 1 d D . P C 1
H61A H 0.282691 0.815690 0.754390 0.075 Uiso 0.816(4) 1 calc R U P C 1
C62A C 0.2709(2) 0.8301(2) 0.87031(19) 0.0667(7) Uani 0.816(4) 1 d D . P C 1
H62A H 0.302824 0.765335 0.887362 0.080 Uiso 0.816(4) 1 calc R U P C 1
C63A C 0.2375(2) 0.8934(2) 0.92505(16) 0.0635(7) Uani 0.816(4) 1 d D . P C 1
H63A H 0.246096 0.872606 0.979872 0.076 Uiso 0.816(4) 1 calc R U P C 1
C64A C 0.1920(3) 0.9861(3) 0.9004(2) 0.0560(7) Uani 0.816(4) 1 d D . P C 1
H64A H 0.169492 1.030230 0.938411 0.067 Uiso 0.816(4) 1 calc R U P C 1
C65A C 0.1785(2) 1.0162(3) 0.8215(2) 0.0564(7) Uani 0.816(4) 1 d D . P C 1
H65A H 0.146446 1.081114 0.805340 0.068 Uiso 0.816(4) 1 calc R U P C 1
C66A C 0.1950(3) 0.9845(3) 0.6778(2) 0.0861(9) Uani 0.816(4) 1 d D . P C 1
H66A H 0.222867 0.930368 0.647524 0.129 Uiso 0.816(4) 1 calc R U P C 1
H66B H 0.116489 0.991928 0.650085 0.129 Uiso 0.816(4) 1 calc R U P C 1
H66C H 0.235054 1.051522 0.678738 0.129 Uiso 0.816(4) 1 calc R U P C 1
C60B C 0.2342(6) 0.8987(7) 0.8586(5) 0.050(3) Uani 0.184(4) 1 d D . P C 2
C61B C 0.1941(13) 0.9977(10) 0.8666(9) 0.053(3) Uani 0.184(4) 1 d D . P C 2
H61B H 0.183105 1.018925 0.917956 0.063 Uiso 0.184(4) 1 calc R U P C 2
C62B C 0.1706(12) 1.0641(11) 0.8053(8) 0.067(4) Uani 0.184(4) 1 d D . P C 2
H62B H 0.142548 1.130425 0.813446 0.080 Uiso 0.184(4) 1 calc R U P C 2
C63B C 0.1868(9) 1.0364(8) 0.7306(7) 0.068(3) Uani 0.184(4) 1 d D . P C 2
H63B H 0.169944 1.083143 0.686746 0.082 Uiso 0.184(4) 1 calc R U P C 2
C64B C 0.2265(9) 0.9430(8) 0.7203(8) 0.057(3) Uani 0.184(4) 1 d D . P C 2
H64B H 0.240308 0.925321 0.669287 0.069 Uiso 0.184(4) 1 calc R U P C 2
C65B C 0.248(2) 0.8720(16) 0.7809(12) 0.044(5) Uani 0.184(4) 1 d D . P C 2
H65B H 0.272379 0.804669 0.770516 0.053 Uiso 0.184(4) 1 calc R U P C 2
C66B C 0.2584(11) 0.8273(11) 0.9274(8) 0.087(4) Uani 0.184(4) 1 d D . P C 2
H66D H 0.285654 0.761973 0.910062 0.131 Uiso 0.184(4) 1 calc R U P C 2
H66E H 0.314484 0.860803 0.975522 0.131 Uiso 0.184(4) 1 calc R U P C 2
H66F H 0.191270 0.811712 0.942296 0.131 Uiso 0.184(4) 1 calc R U P C 2
N1A N 0.46710(10) 0.71481(10) 0.68302(7) 0.0412(3) Uani 0.508(15) 1 d . . P A 4
C31A C 0.38591(12) 0.74838(13) 0.64422(9) 0.0577(4) Uani 0.508(15) 1 d . . P A
4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C31 1.1544(18) . ?
C31 P1 1.8004(14) . ?
O1 Na1 2.2559(11) . ?
O1 P1 1.4754(10) . ?
O2 P1 1.4672(10) . ?
Na1 O3A 2.323(8) . ?
Na1 O4A 2.400(7) . ?
Na1 O5A 2.451(10) . ?
Na1 O6A 2.507(8) . ?
Na1 O7A 2.348(8) . ?
Na1 C41A 3.010(8) . ?
Na1 O3B 2.373(7) . ?
Na1 O4B 2.399(7) . ?
Na1 O5B 2.458(5) . ?
Na1 O6B 2.416(5) . ?
Na1 O7B 2.352(7) . ?
P1 C1 1.8174(12) . ?
P1 N1A 1.8004(14) . ?
C1 C2 1.4135(16) . ?
C1 C6 1.4125(16) . ?
C2 C3 1.3952(17) . ?
C2 C7 1.5015(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3788(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.3823(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3943(17) . ?
C6 C19 1.5072(16) . ?
C7 C8 1.4045(17) . ?
C7 C12 1.4009(17) . ?
C8 C9 1.3910(19) . ?
C8 C13 1.5237(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.3956(18) . ?
C12 C16 1.5145(18) . ?
C13 H13 1.0000 . ?
C13 C14 1.525(2) . ?
C13 C15 1.520(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.531(2) . ?
C16 C18 1.5310(19) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.4116(17) . ?
C19 C24 1.4047(17) . ?
C20 C21 1.3890(18) . ?
C20 C25 1.5177(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.3901(19) . ?
C24 C28 1.5209(18) . ?
C25 H25 1.0000 . ?
C25 C26 1.5173(19) . ?
C25 C27 1.517(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.527(2) . ?
C28 C30 1.522(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O3A C32A 1.410(8) . ?
O3A C41A 1.381(8) . ?
O4A C33A 1.385(9) . ?
O4A C34A 1.440(8) . ?
O5A C35A 1.367(10) . ?
O5A C36A 1.409(10) . ?
O6A C37A 1.374(11) . ?
O6A C38A 1.467(12) . ?
O7A C39A 1.403(11) . ?
O7A C40A 1.445(12) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.555(8) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C35A 1.468(9) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36A C37A 1.498(8) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38A C39A 1.496(9) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40A C41A 1.467(8) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
O3B C32B 1.385(10) . ?
O3B C41B 1.438(9) . ?
O4B C33B 1.431(9) . ?
O4B C34B 1.409(9) . ?
O5B C35B 1.416(4) . ?
O5B C36B 1.410(6) . ?
O6B C37B 1.417(6) . ?
O6B C38B 1.430(5) . ?
O7B C39B 1.393(8) . ?
O7B C40B 1.461(8) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.467(9) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35B 1.491(5) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C37B 1.499(5) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C38B C39B 1.510(6) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40B C41B 1.480(7) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C50 C51 1.395(2) . ?
C50 C55 1.382(2) . ?
C50 C56 1.492(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.368(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.371(2) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C60A C61A 1.392(6) . ?
C60A C65A 1.391(4) . ?
C60A C66A 1.486(4) . ?
C61A H61A 0.9500 . ?
C61A C62A 1.366(6) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.373(4) . ?
C63A H63A 0.9500 . ?
C63A C64A 1.359(5) . ?
C64A H64A 0.9500 . ?
C64A C65A 1.366(4) . ?
C65A H65A 0.9500 . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C60B C61B 1.395(13) . ?
C60B C65B 1.405(16) . ?
C60B C66B 1.472(13) . ?
C61B H61B 0.9500 . ?
C61B C62B 1.335(13) . ?
C62B H62B 0.9500 . ?
C62B C63B 1.373(14) . ?
C63B H63B 0.9500 . ?
C63B C64B 1.334(13) . ?
C64B H64B 0.9500 . ?
C64B C65B 1.368(17) . ?
C65B H65B 0.9500 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
N1A C31A 1.1544(18) . ?

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
N1 C31 P1 173.41(13) . . ?
P1 O1 Na1 107.06(6) . . ?
O1 Na1 O3A 140.1(2) . . ?
O1 Na1 O4A 112.2(2) . . ?
O1 Na1 O5A 96.1(3) . . ?
O1 Na1 O6A 94.0(2) . . ?
O1 Na1 O7A 95.0(3) . . ?
O1 Na1 C41A 118.57(18) . . ?
O1 Na1 O3B 94.36(17) . . ?
O1 Na1 O4B 92.2(2) . . ?
O1 Na1 O5B 133.69(12) . . ?
O1 Na1 O6B 115.80(12) . . ?
O1 Na1 O7B 100.80(19) . . ?
O3A Na1 O4A 71.6(2) . . ?
O3A Na1 O5A 119.9(3) . . ?
O3A Na1 O6A 114.8(3) . . ?
O3A Na1 O7A 71.8(3) . . ?
O3A Na1 C41A 26.19(17) . . ?
O4A Na1 O5A 67.1(2) . . ?
O4A Na1 O6A 128.7(2) . . ?
O4A Na1 C41A 93.4(2) . . ?
O5A Na1 O6A 66.9(2) . . ?
O5A Na1 C41A 145.0(3) . . ?
O6A Na1 C41A 112.1(2) . . ?
O7A Na1 O4A 143.3(3) . . ?
O7A Na1 O5A 136.1(3) . . ?
O7A Na1 O6A 70.0(3) . . ?
O7A Na1 C41A 50.9(3) . . ?
O3B Na1 O4B 67.2(2) . . ?
O3B Na1 O5B 112.8(2) . . ?
O3B Na1 O6B 136.03(19) . . ?
O4B Na1 O5B 67.42(19) . . ?
O4B Na1 O6B 136.6(2) . . ?
O6B Na1 O5B 69.33(13) . . ?
O7B Na1 O3B 72.4(2) . . ?
O7B Na1 O4B 138.4(3) . . ?
O7B Na1 O5B 122.4(2) . . ?
O7B Na1 O6B 71.08(16) . . ?
C31 P1 Na1 98.79(5) . . ?
C31 P1 C1 98.90(6) . . ?
O1 P1 C31 103.05(6) . . ?
O1 P1 Na1 45.26(4) . . ?
O1 P1 C1 111.80(6) . . ?
O1 P1 N1A 103.05(6) . . ?
O2 P1 C31 105.71(7) . . ?
O2 P1 O1 120.19(6) . . ?
O2 P1 Na1 79.06(5) . . ?
O2 P1 C1 113.92(6) . . ?
O2 P1 N1A 105.71(7) . . ?
C1 P1 Na1 154.03(4) . . ?
N1A P1 Na1 98.79(5) . . ?
N1A P1 C1 98.90(6) . . ?
C2 C1 P1 120.86(9) . . ?
C6 C1 P1 120.22(9) . . ?
C6 C1 C2 118.67(10) . . ?
C1 C2 C7 124.99(10) . . ?
C3 C2 C1 119.81(11) . . ?
C3 C2 C7 115.03(10) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.10(11) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.20(11) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.67(11) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C19 126.45(10) . . ?
C5 C6 C1 119.19(11) . . ?
C5 C6 C19 114.20(10) . . ?
C8 C7 C2 118.50(11) . . ?
C12 C7 C2 120.29(10) . . ?
C12 C7 C8 120.94(11) . . ?
C7 C8 C13 121.76(11) . . ?
C9 C8 C7 118.58(12) . . ?
C9 C8 C13 119.65(12) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.93(13) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.16(13) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.96(13) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C16 121.13(11) . . ?
C11 C12 C7 118.42(12) . . ?
C11 C12 C16 120.45(11) . . ?
C8 C13 H13 107.4 . . ?
C8 C13 C14 111.70(12) . . ?
C14 C13 H13 107.4 . . ?
C15 C13 C8 112.07(13) . . ?
C15 C13 H13 107.4 . . ?
C15 C13 C14 110.71(13) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16 107.2 . . ?
C12 C16 C17 111.59(11) . . ?
C12 C16 C18 112.16(12) . . ?
C17 C16 H16 107.2 . . ?
C17 C16 C18 111.12(11) . . ?
C18 C16 H16 107.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C6 119.24(10) . . ?
C24 C19 C6 120.18(10) . . ?
C24 C19 C20 119.74(11) . . ?
C19 C20 C25 122.52(11) . . ?
C21 C20 C19 118.71(12) . . ?
C21 C20 C25 118.69(11) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.71(12) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.28(12) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.45(13) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C28 122.41(11) . . ?
C23 C24 C19 119.05(12) . . ?
C23 C24 C28 118.54(12) . . ?
C20 C25 H25 107.9 . . ?
C26 C25 C20 113.18(12) . . ?
C26 C25 H25 107.9 . . ?
C27 C25 C20 110.31(13) . . ?
C27 C25 H25 107.9 . . ?
C27 C25 C26 109.35(13) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.9 . . ?
C24 C28 C29 111.42(13) . . ?
C24 C28 C30 111.19(12) . . ?
C29 C28 H28 107.9 . . ?
C30 C28 H28 107.9 . . ?
C30 C28 C29 110.50(12) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32A O3A Na1 107.3(5) . . ?
C41A O3A Na1 105.9(5) . . ?
C41A O3A C32A 110.5(6) . . ?
C33A O4A Na1 111.2(4) . . ?
C33A O4A C34A 113.6(6) . . ?
C34A O4A Na1 115.5(4) . . ?
C35A O5A Na1 116.7(6) . . ?
C35A O5A C36A 116.7(8) . . ?
C36A O5A Na1 113.2(5) . . ?
C37A O6A Na1 106.0(5) . . ?
C37A O6A C38A 110.0(7) . . ?
C38A O6A Na1 96.6(6) . . ?
C39A O7A Na1 116.8(5) . . ?
C39A O7A C40A 116.9(7) . . ?
C40A O7A Na1 111.3(6) . . ?
Na1 C32A H32A 85.2 . . ?
Na1 C32A H32B 157.0 . . ?
O3A C32A Na1 46.5(4) . . ?
O3A C32A H32A 110.5 . . ?
O3A C32A H32B 110.5 . . ?
O3A C32A C33A 106.0(5) . . ?
H32A C32A H32B 108.7 . . ?
C33A C32A Na1 79.9(3) . . ?
C33A C32A H32A 110.5 . . ?
C33A C32A H32B 110.5 . . ?
O4A C33A C32A 105.3(5) . . ?
O4A C33A H33A 110.7 . . ?
O4A C33A H33B 110.7 . . ?
C32A C33A H33A 110.7 . . ?
C32A C33A H33B 110.7 . . ?
H33A C33A H33B 108.8 . . ?
O4A C34A H34A 108.9 . . ?
O4A C34A H34B 108.9 . . ?
O4A C34A C35A 113.5(6) . . ?
H34A C34A H34B 107.7 . . ?
C35A C34A H34A 108.9 . . ?
C35A C34A H34B 108.9 . . ?
O5A C35A C34A 107.2(7) . . ?
O5A C35A H35A 110.3 . . ?
O5A C35A H35B 110.3 . . ?
C34A C35A H35A 110.3 . . ?
C34A C35A H35B 110.3 . . ?
H35A C35A H35B 108.5 . . ?
O5A C36A H36A 109.1 . . ?
O5A C36A H36B 109.1 . . ?
O5A C36A C37A 112.4(7) . . ?
H36A C36A H36B 107.8 . . ?
C37A C36A H36A 109.1 . . ?
C37A C36A H36B 109.1 . . ?
O6A C37A C36A 104.2(7) . . ?
O6A C37A H37A 110.9 . . ?
O6A C37A H37B 110.9 . . ?
C36A C37A H37A 110.9 . . ?
C36A C37A H37B 110.9 . . ?
H37A C37A H37B 108.9 . . ?
Na1 C38A H38A 74.7 . . ?
Na1 C38A H38B 163.4 . . ?
O6A C38A Na1 54.9(4) . . ?
O6A C38A H38A 110.0 . . ?
O6A C38A H38B 110.0 . . ?
O6A C38A C39A 108.6(8) . . ?
H38A C38A H38B 108.3 . . ?
C39A C38A Na1 83.3(5) . . ?
C39A C38A H38A 110.0 . . ?
C39A C38A H38B 110.0 . . ?
O7A C39A C38A 106.7(6) . . ?
O7A C39A H39A 110.4 . . ?
O7A C39A H39B 110.4 . . ?
C38A C39A H39A 110.4 . . ?
C38A C39A H39B 110.4 . . ?
H39A C39A H39B 108.6 . . ?
O7A C40A H40A 109.8 . . ?
O7A C40A H40B 109.8 . . ?
O7A C40A C41A 109.5(7) . . ?
H40A C40A H40B 108.2 . . ?
C41A C40A H40A 109.8 . . ?
C41A C40A H40B 109.8 . . ?
Na1 C41A H41A 157.8 . . ?
Na1 C41A H41B 82.9 . . ?
O3A C41A Na1 47.9(4) . . ?
O3A C41A C40A 108.6(6) . . ?
O3A C41A H41A 110.0 . . ?
O3A C41A H41B 110.0 . . ?
C40A C41A Na1 82.5(4) . . ?
C40A C41A H41A 110.0 . . ?
C40A C41A H41B 110.0 . . ?
H41A C41A H41B 108.3 . . ?
C32B O3B Na1 106.2(5) . . ?
C32B O3B C41B 112.8(6) . . ?
C41B O3B Na1 103.1(4) . . ?
C33B O4B Na1 113.7(5) . . ?
C34B O4B Na1 117.5(4) . . ?
C34B O4B C33B 116.5(6) . . ?
C35B O5B Na1 105.9(3) . . ?
C36B O5B Na1 107.4(3) . . ?
C36B O5B C35B 111.6(4) . . ?
C37B O6B Na1 112.0(3) . . ?
C37B O6B C38B 115.3(4) . . ?
C38B O6B Na1 111.0(3) . . ?
C39B O7B Na1 112.6(4) . . ?
C39B O7B C40B 113.9(5) . . ?
C40B O7B Na1 112.9(4) . . ?
Na1 C32B H32C 78.8 . . ?
Na1 C32B H32D 158.1 . . ?
O3B C32B Na1 48.1(4) . . ?
O3B C32B H32C 111.0 . . ?
O3B C32B H32D 111.0 . . ?
O3B C32B C33B 104.0(7) . . ?
H32C C32B H32D 109.0 . . ?
C33B C32B Na1 83.8(4) . . ?
C33B C32B H32C 111.0 . . ?
C33B C32B H32D 111.0 . . ?
O4B C33B C32B 109.0(6) . . ?
O4B C33B H33C 109.9 . . ?
O4B C33B H33D 109.9 . . ?
C32B C33B H33C 109.9 . . ?
C32B C33B H33D 109.9 . . ?
H33C C33B H33D 108.3 . . ?
O4B C34B H34C 110.2 . . ?
O4B C34B H34D 110.2 . . ?
O4B C34B C35B 107.5(5) . . ?
H34C C34B H34D 108.5 . . ?
C35B C34B H34C 110.2 . . ?
C35B C34B H34D 110.2 . . ?
O5B C35B C34B 107.2(4) . . ?
O5B C35B H35C 110.3 . . ?
O5B C35B H35D 110.3 . . ?
C34B C35B H35C 110.3 . . ?
C34B C35B H35D 110.3 . . ?
H35C C35B H35D 108.5 . . ?
O5B C36B H36C 110.4 . . ?
O5B C36B H36D 110.4 . . ?
O5B C36B C37B 106.8(3) . . ?
H36C C36B H36D 108.6 . . ?
C37B C36B H36C 110.4 . . ?
C37B C36B H36D 110.4 . . ?
O6B C37B C36B 106.0(3) . . ?
O6B C37B H37C 110.5 . . ?
O6B C37B H37D 110.5 . . ?
C36B C37B H37C 110.5 . . ?
C36B C37B H37D 110.5 . . ?
H37C C37B H37D 108.7 . . ?
O6B C38B H38C 109.3 . . ?
O6B C38B H38D 109.3 . . ?
O6B C38B C39B 111.8(4) . . ?
H38C C38B H38D 107.9 . . ?
C39B C38B H38C 109.3 . . ?
C39B C38B H38D 109.3 . . ?
O7B C39B C38B 108.0(4) . . ?
O7B C39B H39C 110.1 . . ?
O7B C39B H39D 110.1 . . ?
C38B C39B H39C 110.1 . . ?
C38B C39B H39D 110.1 . . ?
H39C C39B H39D 108.4 . . ?
O7B C40B H40C 110.5 . . ?
O7B C40B H40D 110.5 . . ?
O7B C40B C41B 106.4(5) . . ?
H40C C40B H40D 108.6 . . ?
C41B C40B H40C 110.5 . . ?
C41B C40B H40D 110.5 . . ?
Na1 C41B H41C 159.1 . . ?
Na1 C41B H41D 81.5 . . ?
O3B C41B Na1 49.5(4) . . ?
O3B C41B C40B 109.9(6) . . ?
O3B C41B H41C 109.7 . . ?
O3B C41B H41D 109.7 . . ?
C40B C41B Na1 83.0(4) . . ?
C40B C41B H41C 109.7 . . ?
C40B C41B H41D 109.7 . . ?
H41C C41B H41D 108.2 . . ?
C51 C50 C56 121.05(16) . . ?
C55 C50 C51 117.09(15) . . ?
C55 C50 C56 121.86(16) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.30(16) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.29(16) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.53(16) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.59(16) . . ?
C55 C54 H54 120.2 . . ?
C50 C55 H55 118.9 . . ?
C54 C55 C50 122.20(15) . . ?
C54 C55 H55 118.9 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C61A C60A C66A 121.1(3) . . ?
C65A C60A C61A 117.0(3) . . ?
C65A C60A C66A 121.9(3) . . ?
C60A C61A H61A 119.4 . . ?
C62A C61A C60A 121.3(4) . . ?
C62A C61A H61A 119.4 . . ?
C61A C62A H62A 119.9 . . ?
C61A C62A C63A 120.2(4) . . ?
C63A C62A H62A 119.9 . . ?
C62A C63A H63A 120.2 . . ?
C64A C63A C62A 119.7(3) . . ?
C64A C63A H63A 120.2 . . ?
C63A C64A H64A 119.7 . . ?
C63A C64A C65A 120.5(3) . . ?
C65A C64A H64A 119.7 . . ?
C60A C65A H65A 119.3 . . ?
C64A C65A C60A 121.3(3) . . ?
C64A C65A H65A 119.3 . . ?
C60A C66A H66A 109.5 . . ?
C60A C66A H66B 109.5 . . ?
C60A C66A H66C 109.5 . . ?
H66A C66A H66B 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C61B C60B C65B 115.6(11) . . ?
C61B C60B C66B 121.4(11) . . ?
C65B C60B C66B 123.0(13) . . ?
C60B C61B H61B 118.5 . . ?
C62B C61B C60B 123.0(12) . . ?
C62B C61B H61B 118.5 . . ?
C61B C62B H62B 120.0 . . ?
C61B C62B C63B 120.0(12) . . ?
C63B C62B H62B 120.0 . . ?
C62B C63B H63B 120.4 . . ?
C64B C63B C62B 119.3(11) . . ?
C64B C63B H63B 120.4 . . ?
C63B C64B H64B 119.0 . . ?
C63B C64B C65B 122.1(14) . . ?
C65B C64B H64B 119.0 . . ?
C60B C65B H65B 120.0 . . ?
C64B C65B C60B 120.0(16) . . ?
C64B C65B H65B 120.0 . . ?
C60B C66B H66D 109.5 . . ?
C60B C66B H66E 109.5 . . ?
C60B C66B H66F 109.5 . . ?
H66D C66B H66E 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C31A N1A P1 173.41(13) . . ?

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
C31 P1 C1 C2 -98.62(10) . . . . ?
C31 P1 C1 C6 75.51(10) . . . . ?
O1 P1 C1 C2 9.37(11) . . . . ?
O1 P1 C1 C6 -176.50(9) . . . . ?
O2 P1 C1 C2 149.71(9) . . . . ?
O2 P1 C1 C6 -36.15(10) . . . . ?
Na1 O1 P1 C31 -89.50(6) . . . . ?
Na1 O1 P1 O2 27.65(8) . . . . ?
Na1 O1 P1 C1 165.20(5) . . . . ?
Na1 O1 P1 N1A -89.50(6) . . . . ?
Na1 P1 C1 C2 33.84(15) . . . . ?
Na1 P1 C1 C6 -152.03(7) . . . . ?
Na1 O3A C32A C33A 58.4(6) . . . . ?
Na1 O3A C41A C40A -60.7(7) . . . . ?
Na1 O4A C33A C32A 41.6(5) . . . . ?
Na1 O4A C34A C35A 31.8(9) . . . . ?
Na1 O5A C35A C34A 44.3(9) . . . . ?
Na1 O5A C36A C37A -26.2(10) . . . . ?
Na1 O6A C37A C36A -63.5(7) . . . . ?
Na1 O6A C38A C39A 67.2(7) . . . . ?
Na1 O7A C39A C38A 23.0(10) . . . . ?
Na1 O7A C40A C41A -26.6(9) . . . . ?
Na1 C32A C33A O4A -29.6(4) . . . . ?
Na1 C38A C39A O7A -15.7(7) . . . . ?
Na1 O3B C32B C33B 68.0(7) . . . . ?
Na1 O3B C41B C40B -61.4(6) . . . . ?
Na1 O4B C33B C32B 22.7(9) . . . . ?
Na1 O4B C34B C35B -27.0(7) . . . . ?
Na1 O5B C35B C34B -62.1(4) . . . . ?
Na1 O5B C36B C37B 55.5(4) . . . . ?
Na1 O6B C37B C36B 46.2(4) . . . . ?
Na1 O6B C38B C39B 34.4(5) . . . . ?
Na1 O7B C39B C38B 49.4(5) . . . . ?
Na1 O7B C40B C41B -31.0(7) . . . . ?
Na1 C32B C33B O4B -16.2(6) . . . . ?
P1 C1 C2 C3 168.98(9) . . . . ?
P1 C1 C2 C7 -15.95(15) . . . . ?
P1 C1 C6 C5 -167.42(8) . . . . ?
P1 C1 C6 C19 17.38(15) . . . . ?
C1 C2 C3 C4 0.23(17) . . . . ?
C1 C2 C7 C8 -88.16(14) . . . . ?
C1 C2 C7 C12 97.75(14) . . . . ?
C1 C6 C19 C20 73.08(15) . . . . ?
C1 C6 C19 C24 -117.46(13) . . . . ?
C2 C1 C6 C5 6.84(15) . . . . ?
C2 C1 C6 C19 -168.36(10) . . . . ?
C2 C3 C4 C5 3.17(18) . . . . ?
C2 C7 C8 C9 -173.94(11) . . . . ?
C2 C7 C8 C13 6.59(17) . . . . ?
C2 C7 C12 C11 173.40(11) . . . . ?
C2 C7 C12 C16 -6.65(17) . . . . ?
C3 C2 C7 C8 87.12(14) . . . . ?
C3 C2 C7 C12 -86.97(14) . . . . ?
C3 C4 C5 C6 -1.49(18) . . . . ?
C4 C5 C6 C1 -3.56(17) . . . . ?
C4 C5 C6 C19 172.21(10) . . . . ?
C5 C6 C19 C20 -102.33(13) . . . . ?
C5 C6 C19 C24 67.13(14) . . . . ?
C6 C1 C2 C3 -5.25(15) . . . . ?
C6 C1 C2 C7 169.83(10) . . . . ?
C6 C19 C20 C21 167.72(11) . . . . ?
C6 C19 C20 C25 -9.05(17) . . . . ?
C6 C19 C24 C23 -167.36(12) . . . . ?
C6 C19 C24 C28 12.41(18) . . . . ?
C7 C2 C3 C4 -175.31(11) . . . . ?
C7 C8 C9 C10 0.44(19) . . . . ?
C7 C8 C13 C14 -117.32(15) . . . . ?
C7 C8 C13 C15 117.80(14) . . . . ?
C7 C12 C16 C17 106.45(14) . . . . ?
C7 C12 C16 C18 -128.13(13) . . . . ?
C8 C7 C12 C11 -0.54(18) . . . . ?
C8 C7 C12 C16 179.41(11) . . . . ?
C8 C9 C10 C11 -0.5(2) . . . . ?
C9 C8 C13 C14 63.21(18) . . . . ?
C9 C8 C13 C15 -61.67(17) . . . . ?
C9 C10 C11 C12 0.1(2) . . . . ?
C10 C11 C12 C7 0.45(19) . . . . ?
C10 C11 C12 C16 -179.50(12) . . . . ?
C11 C12 C16 C17 -73.59(16) . . . . ?
C11 C12 C16 C18 51.83(16) . . . . ?
C12 C7 C8 C9 0.11(18) . . . . ?
C12 C7 C8 C13 -179.37(11) . . . . ?
C13 C8 C9 C10 179.92(13) . . . . ?
C19 C20 C21 C22 -0.13(19) . . . . ?
C19 C20 C25 C26 -136.52(13) . . . . ?
C19 C20 C25 C27 100.60(17) . . . . ?
C19 C24 C28 C29 -117.23(14) . . . . ?
C19 C24 C28 C30 119.02(14) . . . . ?
C20 C19 C24 C23 2.05(19) . . . . ?
C20 C19 C24 C28 -178.18(12) . . . . ?
C20 C21 C22 C23 1.8(2) . . . . ?
C21 C20 C25 C26 46.71(17) . . . . ?
C21 C20 C25 C27 -76.17(18) . . . . ?
C21 C22 C23 C24 -1.5(2) . . . . ?
C22 C23 C24 C19 -0.4(2) . . . . ?
C22 C23 C24 C28 179.82(13) . . . . ?
C23 C24 C28 C29 62.54(17) . . . . ?
C23 C24 C28 C30 -61.21(18) . . . . ?
C24 C19 C20 C21 -1.80(18) . . . . ?
C24 C19 C20 C25 -178.57(12) . . . . ?
C25 C20 C21 C22 176.77(12) . . . . ?
O3A C32A C33A O4A -68.5(7) . . . . ?
O4A C34A C35A O5A -49.3(10) . . . . ?
O5A C36A C37A O6A 62.1(10) . . . . ?
O6A C38A C39A O7A -65.0(10) . . . . ?
O7A C40A C41A Na1 19.1(7) . . . . ?
O7A C40A C41A O3A 59.9(9) . . . . ?
C32A O3A C41A Na1 -115.9(7) . . . . ?
C32A O3A C41A C40A -176.7(6) . . . . ?
C33A O4A C34A C35A -98.4(7) . . . . ?
C34A O4A C33A C32A 173.9(5) . . . . ?
C35A O5A C36A C37A -166.0(8) . . . . ?
C36A O5A C35A C34A -177.4(8) . . . . ?
C37A O6A C38A Na1 109.8(7) . . . . ?
C37A O6A C38A C39A 176.9(7) . . . . ?
C38A O6A C37A C36A -166.9(7) . . . . ?
C39A O7A C40A C41A -164.4(8) . . . . ?
C40A O7A C39A C38A 158.4(9) . . . . ?
C41A O3A C32A Na1 115.0(7) . . . . ?
C41A O3A C32A C33A 173.4(6) . . . . ?
O3B C32B C33B O4B -60.1(9) . . . . ?
O4B C34B C35B O5B 60.0(6) . . . . ?
O5B C36B C37B O6B -69.7(5) . . . . ?
O6B C38B C39B O7B -56.5(6) . . . . ?
O7B C40B C41B Na1 21.7(5) . . . . ?
O7B C40B C41B O3B 64.0(8) . . . . ?
C32B O3B C41B Na1 -114.1(7) . . . . ?
C32B O3B C41B C40B -175.5(7) . . . . ?
C33B O4B C34B C35B -166.8(6) . . . . ?
C34B O4B C33B C32B 164.1(7) . . . . ?
C35B O5B C36B C37B 171.1(4) . . . . ?
C36B O5B C35B C34B -178.6(4) . . . . ?
C37B O6B C38B C39B -94.2(4) . . . . ?
C38B O6B C37B C36B 174.3(4) . . . . ?
C39B O7B C40B C41B -161.1(6) . . . . ?
C40B O7B C39B C38B 179.7(5) . . . . ?
C41B O3B C32B Na1 112.2(7) . . . . ?
C41B O3B C32B C33B -179.8(6) . . . . ?
C50 C51 C52 C53 0.6(2) . . . . ?
C51 C50 C55 C54 -0.1(2) . . . . ?
C51 C52 C53 C54 -0.5(2) . . . . ?
C52 C53 C54 C55 0.1(2) . . . . ?
C53 C54 C55 C50 0.2(3) . . . . ?
C55 C50 C51 C52 -0.3(2) . . . . ?
C56 C50 C51 C52 178.64(18) . . . . ?
C56 C50 C55 C54 -179.02(19) . . . . ?
C60A C61A C62A C63A -0.8(9) . . . . ?
C61A C60A C65A C64A -0.7(6) . . . . ?
C61A C62A C63A C64A -0.1(6) . . . . ?
C62A C63A C64A C65A 0.6(5) . . . . ?
C63A C64A C65A C60A -0.1(5) . . . . ?
C65A C60A C61A C62A 1.1(9) . . . . ?
C66A C60A C61A C62A -178.5(5) . . . . ?
C66A C60A C65A C64A 179.0(3) . . . . ?
C60B C61B C62B C63B -1(2) . . . . ?
C61B C60B C65B C64B 2(3) . . . . ?
C61B C62B C63B C64B 0(2) . . . . ?
C62B C63B C64B C65B 2(2) . . . . ?
C63B C64B C65B C60B -4(3) . . . . ?
C65B C60B C61B C62B 0(2) . . . . ?
C66B C60B C61B C62B -179.5(14) . . . . ?
C66B C60B C65B C64B -178.4(16) . . . . ?
N1A P1 C1 C2 -98.62(10) . . . . ?
N1A P1 C1 C6 75.51(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ax2664_DippTerPCN_Na_18-c-6_cmpd3
_database_code_depnum_ccdc_archive 'CCDC 2401211'
loop_
_audit_author_name
_audit_author_address
'Christian Hering-Junghans'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2024-11-07 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2024-10-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C43 H61 N Na O6 P)'
_chemical_formula_sum            'C86 H122 N2 Na2 O12 P2'
_chemical_formula_weight         1483.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5215(4)
_cell_length_b                   18.3696(5)
_cell_length_c                   20.0346(6)
_cell_angle_alpha                82.9090(10)
_cell_angle_beta                 83.6580(10)
_cell_angle_gamma                77.7760(10)
_cell_volume                     5163.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      66.64
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.798
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.954
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            68325
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.690
_diffrn_reflns_theta_max         66.690
_diffrn_reflns_theta_min         2.231
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15856
_reflns_number_total             18231
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1195
_refine_ls_number_reflns         18231
_refine_ls_number_restraints     499
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0960P)²+2.4373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1684
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O5-C39 \\sim O5A-C39
 with sigma of 0.001
 C61-C60 \\sim C60A-C61A
 with sigma of 0.001
 C60A-C62A \\sim C62-C60
 with sigma of 0.001
 O6-C42A \\sim O6A-C42A
 with sigma of 0.001
 C60-C56 \\sim C60A-C56
 with sigma of 0.001
 C80-C79 \\sim C77-C78 \\sim C75-C76 \\sim C86-C85 \\sim C83-C84 \\sim C81-C82
 with sigma of 0.001
 C40-C41 \\sim C41A-C40A
 with sigma of 0.001
 O5A-C39 \\sim O5-C39
 with sigma of 0.001
 O7-C75 \\sim O7-C86 \\sim O12-C85 \\sim O12-C84 \\sim O11-C83 \\sim O11-C82
\\sim O10-C81 \\sim O9-C79 ~
 O9-C78 \\sim O8-C77 \\sim O8-C76
 with sigma of 0.001
 O5-C40 \\sim O5A-C40A
 with sigma of 0.001
 C79-O10 \\sim C85A-O1A
 with sigma of 0.001
 O5-C39 \\sim O5A-C39 \\sim O5A-C40A \\sim O5-C40
 with sigma of 0.001
 C39-C38 \\sim C39A-C38 \\sim C43-C42A \\sim C42-C43
 with sigma of 0.001
 O9-C79 \\sim O13-C85A
 with sigma of 0.02
 O6A-C42A \\sim O6-C42 \\sim O5A-C39A \\sim O5-C39
 with sigma of 0.001
 C78-C79 \\sim C84A-C85A
 with sigma of 0.001
 C79-C80 \\sim C85A-C86A
 with sigma of 0.02
 C85-C84 \\sim C79A-C78A
 with sigma of 0.001
 O12-C85 \\sim O2A-C79A
 with sigma of 0.02
 O7-C85 \\sim O7A-C79A
 with sigma of 0.001
 Na2-C79 \\sim Na2-C85A
 with sigma of 0.001
 Na2-O11 \\sim Na2-O3A
 with sigma of 0.02
 Na2-C85 \\sim Na2-C79A
 with sigma of 0.001
 C85-C86 \\sim C79A-C80A
 with sigma of 0.02
 C77-C76 \\sim C83A-C82A
 with sigma of 0.002
 Na2-O10 \\sim Na2-O1A
 with sigma of 0.02
 Na2-O12 \\sim Na2-O2A
 with sigma of 0.02
 O8-C77 \\sim O14_$1-C83A
 with sigma of 0.02
 O8-C76 \\sim O14_$1-C82A
 with sigma of 0.02
 Na2-O7 \\sim Na2-O7A
 with sigma of 0.02
 O9-C78 \\sim O13-C84A
 with sigma of 0.02
 O11-C84 \\sim O3A-C78A
 with sigma of 0.002
 O7-C75 \\sim O7A-C81A
 with sigma of 0.02
 O7-C86 \\sim O7A-C80A
 with sigma of 0.02
 O11-C83 \\sim O3A-C77A
 with sigma of 0.02
 O8-C75 \\sim O14_$1-C81A
 with sigma of 0.002
 O12-C84 \\sim O2A-C78A
 with sigma of 0.02
 O7-C76 \\sim O7A-C82A
 with sigma of 0.002
 C83-C84 \\sim C77A-C78A
 with sigma of 0.02
 O12-C86 \\sim O2A-C80A
 with sigma of 0.002
 C78-C77 \\sim C84A-C83A
 with sigma of 0.02
 C81-C82 \\sim C75A-C76A
 with sigma of 0.02
 C81-O10 \\sim C75A-O1A
 with sigma of 0.02
 C75-C86 \\sim C81A-C80A
 with sigma of 0.002
 O11-C82 \\sim O3A-C76A
 with sigma of 0.02
 O8-C78 \\sim O14_$1-C84A
 with sigma of 0.002
 C76-C75 \\sim C82A-C81A
 with sigma of 0.02
 O11-C81 \\sim O3A-C75A
 with sigma of 0.002
 O12-C83 \\sim O2A-C77A
 with sigma of 0.002
 C83-C82 \\sim C77A-C76A
 with sigma of 0.002
 O10-C80 \\sim O1A-C86A
 with sigma of 0.02
 C81-C80 \\sim C75A-C86A
 with sigma of 0.002
 Na2-C83 \\sim Na2-C77A
 with sigma of 0.002
 Na2-C78 \\sim Na2-C84A
 with sigma of 0.002
 Na2-C81 \\sim Na2-C75A
 with sigma of 0.002
 Na2-C77 \\sim Na2-C83A
 with sigma of 0.002
 Na2-C76 \\sim Na2-C82A
 with sigma of 0.002
 Na2-C75 \\sim Na2-C81A
 with sigma of 0.002
 Na2-C86 \\sim Na2-C80A
 with sigma of 0.002
 Na2-C84 \\sim Na2-C78A
 with sigma of 0.002
 Na2-C82 \\sim Na2-C76A
 with sigma of 0.002
 Na2-C80 \\sim Na2-C86A
 with sigma of 0.002
 C82-O10 \\sim C76A-O1A
 with sigma of 0.002
 O9-C77 \\sim O13-C83A
 with sigma of 0.002
 O9-C80 \\sim O13-C86A
 with sigma of 0.002
 Na2-O9 \\sim Na2-O13
 with sigma of 0.02
 Na2-O8 \\sim Na2-O14_$1
 with sigma of 0.02
2. Rigid bond restraints
 C61, C60, C62
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C62A, C60A, C61A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O5, O5A, C39
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O9, O8, O7, O11, O12, C83, C78, C79, C81, C77, C85, C76, C75, C86, C84, C82,
 O10, C80, O14, O7A, O3A, O2A, C77A, C82A, C81A, C78A, C76A, O13, C85A, C75A,
 O1A, C86A, C84A, C83A, C79A, C80A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C61A) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C62A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C62A) \\sim Ueq, Uanis(C61A) \\sim Ueq, Uanis(C60A) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(O5A) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(O6A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Na2) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O7) \\sim
Ueq, Uanis(O11) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(C83) \\sim Ueq,
Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C75) \\sim Ueq,
Uanis(C86) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(O10)
\\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O7A) \\sim Ueq,
Uanis(O3A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(C77A) \\sim Ueq, Uanis(C79A)
\\sim Ueq, Uanis(C82A) \\sim Ueq, Uanis(C81A) \\sim Ueq, Uanis(C80A) \\sim Ueq,
Uanis(C78A) \\sim Ueq, Uanis(C76A) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(C85A)
\\sim Ueq, Uanis(C75A) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(C86A) \\sim Ueq,
Uanis(C84A) \\sim Ueq, Uanis(C83A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C79A) \\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of 0.004 and sigma for
terminal atoms of 0.008
Uanis(C79A) = Uanis(C79)
4. Others
 Sof(O14)=Sof(O7A)=Sof(O3A)=Sof(O2A)=Sof(C77A)=Sof(H77C)=Sof(H77D)=Sof(C79A)=
 Sof(H79C)=Sof(H79D)=Sof(C82A)=Sof(H82C)=Sof(H82D)=Sof(C81A)=Sof(H81C)=
 Sof(H81D)=Sof(C80A)=Sof(H80C)=Sof(H80D)=Sof(C78A)=Sof(H78C)=Sof(H78D)=
 Sof(C76A)=Sof(H76C)=Sof(H76D)=Sof(O13)=Sof(C85A)=Sof(H85C)=Sof(H85D)=Sof(C75A)=
 Sof(H75C)=Sof(H75D)=Sof(O1A)=Sof(C86A)=Sof(H86C)=Sof(H86D)=Sof(C84A)=Sof(H84C)=
 Sof(H84D)=Sof(C83A)=Sof(H83C)=Sof(H83D)=1-FVAR(1)
 Sof(O9)=Sof(O8)=Sof(O7)=Sof(O11)=Sof(O12)=Sof(C83)=Sof(H83A)=Sof(H83B)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(C81)=Sof(H81A)=
 Sof(H81B)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(C76)=
 Sof(H76A)=Sof(H76B)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(C86)=Sof(H86A)=Sof(H86B)=
 Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(O10)=Sof(C80)=
 Sof(H80A)=Sof(H80B)=FVAR(1)
 Sof(H38C)=Sof(H38D)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(H43C)=Sof(H43D)=
 Sof(O5A)=Sof(O6A)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=
 Sof(C39A)=Sof(H39C)=Sof(H39D)=1-FVAR(2)
 Sof(H38A)=Sof(H38B)=Sof(H43A)=Sof(H43B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=
 Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(O5)=Sof(O6)=Sof(C42)=
 Sof(H42C)=Sof(H42D)=FVAR(2)
 Sof(C61)=Sof(H61D)=Sof(H61E)=Sof(H61F)=Sof(C62)=Sof(H62D)=Sof(H62E)=Sof(H62F)=
 Sof(C60)=Sof(H60)=1-FVAR(3)
 Sof(C61A)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C62A)=Sof(H62A)=Sof(H62B)=
 Sof(H62C)=Sof(C60A)=Sof(H60A)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C57(H57), C14(H14), C69(H69), C17(H17), C72(H72),
 C60A(H60A), C60(H60)
5.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C35(H35A,H35B), C34(H34A,H34B), C37(H37A,H37B), C38(H38C,
 H38D), C38(H38A,H38B), C42A(H42A,H42B), C33(H33A,H33B), C43(H43C,H43D),
 C43(H43A,H43B), C32(H32A,H32B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
  C41A(H41C,H41D), C40A(H40C,H40D), C83(H83A,H83B), C78(H78A,H78B), C79(H79A,
 H79B), C81(H81A,H81B), C77(H77A,H77B), C85(H85A,H85B), C76(H76A,H76B),
 C75(H75A,H75B), C86(H86A,H86B), C84(H84A,H84B), C82(H82A,H82B), C80(H80A,H80B),
  C77A(H77C,H77D), C79A(H79C,H79D), C82A(H82C,H82D), C81A(H81C,H81D), C80A(H80C,
 H80D), C78A(H78C,H78D), C76A(H76C,H76D), C85A(H85C,H85D), C75A(H75C,H75D),
 C86A(H86C,H86D), C84A(H84C,H84D), C83A(H83C,H83D), C39A(H39C,H39D), C42(H42C,
 H42D)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C49(H49), C5(H5), C6(H6), C47(H47), C48(H48), C55(H55), C53(H53),
 C54(H54), C24(H24), C10(H10), C11(H11), C22(H22), C12(H12), C23(H23), C66(H66),
  C65(H65), C67(H67)
5.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C59(H59A,H59B,H59C), C19(H19A,H19B,H19C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C74(H74A,H74B,H74C), C28(H28A,
 H28B,H28C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C71(H71A,H71B,H71C),
 C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C58(H58A,H58B,H58C), C61A(H61A,H61B,
 H61C), C62A(H62A,H62B,H62C), C61(H61D,H61E,H61F), C62(H62D,H62E,H62F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P 0.81826(3) 0.42780(2) 0.74939(3) 0.03561(12) Uani 1 1 d . . . . .
P1 P 0.41530(3) 0.82796(3) 0.72766(3) 0.03661(12) Uani 1 1 d . . . . .
Na1 Na 0.76057(5) 0.84391(5) 0.77135(4) 0.04057(18) Uani 1 1 d . . . . .
O3 O 0.81589(11) 0.97807(9) 0.78239(8) 0.0495(4) Uani 1 1 d . . . . .
O4 O 0.83241(10) 0.86765(9) 0.88714(7) 0.0473(3) Uani 1 1 d . . . . .
O2 O 0.81254(11) 0.92467(9) 0.66019(8) 0.0504(4) Uani 1 1 d . . . . .
O1 O 0.89846(12) 0.77809(10) 0.68661(10) 0.0603(4) Uani 1 1 d . . . . .
N2 N 0.66821(12) 0.41246(9) 0.67110(9) 0.0415(4) Uani 1 1 d . . . . .
C50 C 0.89507(12) 0.26590(9) 0.75133(8) 0.0260(3) Uani 1 1 d . . . . .
C3 C 0.32353(11) 0.97255(9) 0.77621(8) 0.0247(3) Uani 1 1 d . . . . .
C46 C 0.98115(12) 0.34590(9) 0.79486(9) 0.0283(3) Uani 1 1 d . . . . .
C2 C 0.32082(11) 0.90711(9) 0.74663(8) 0.0251(3) Uani 1 1 d . . . . .
N1 N 0.59976(12) 0.85495(10) 0.74894(10) 0.0434(4) Uani 1 1 d . . . . .
C45 C 0.90058(12) 0.33895(9) 0.76365(8) 0.0260(3) Uani 1 1 d . . . . .
C51 C 0.81746(12) 0.24849(9) 0.71677(9) 0.0268(3) Uani 1 1 d . . . . .
C56 C 0.83402(13) 0.23403(10) 0.64872(9) 0.0309(4) Uani 1 1 d D . . . .
C20 C 0.41246(12) 0.98693(9) 0.79853(9) 0.0274(3) Uani 1 1 d . . . . .
C7 C 0.23100(12) 0.89948(9) 0.72946(8) 0.0260(3) Uani 1 1 d . . . . .
C4 C 0.24124(12) 1.02628(9) 0.78695(9) 0.0300(4) Uani 1 1 d . . . . .
H4 H 0.244548 1.069599 0.807316 0.036 Uiso 1 1 calc R U . . .
C49 C 0.96564(14) 0.20487(10) 0.77012(10) 0.0343(4) Uani 1 1 d . . . . .
H49 H 0.960305 0.156265 0.761573 0.041 Uiso 1 1 calc R U . . .
C8 C 0.21740(12) 0.83092(10) 0.70112(9) 0.0301(4) Uani 1 1 d . . . . .
C5 C 0.15513(12) 1.01842(10) 0.76889(10) 0.0322(4) Uani 1 1 d . . . . .
H5 H 0.100009 1.056024 0.775885 0.039 Uiso 1 1 calc R U . . .
C25 C 0.46613(13) 1.03207(10) 0.75576(10) 0.0321(4) Uani 1 1 d . . . . .
C6 C 0.15097(12) 0.95423(10) 0.74026(9) 0.0300(4) Uani 1 1 d . . . . .
H6 H 0.092126 0.947811 0.727870 0.036 Uiso 1 1 calc R U . . .
C21 C 0.44010(13) 0.95718(11) 0.86269(9) 0.0345(4) Uani 1 1 d . . . . .
C63 C 0.99707(13) 0.42029(10) 0.80967(10) 0.0341(4) Uani 1 1 d . . . . .
C47 C 1.04980(13) 0.28412(10) 0.81296(10) 0.0341(4) Uani 1 1 d . . . . .
H47 H 1.102487 0.290670 0.834108 0.041 Uiso 1 1 calc R U . . .
C44 C 0.73150(13) 0.40888(10) 0.70283(10) 0.0332(4) Uani 1 1 d . . . . .
C48 C 1.04317(14) 0.21285(10) 0.80082(10) 0.0379(4) Uani 1 1 d . . . . .
H48 H 1.090605 0.170606 0.813246 0.045 Uiso 1 1 calc R U . . .
C52 C 0.73063(13) 0.24211(9) 0.75328(9) 0.0316(4) Uani 1 1 d . . . . .
C55 C 0.76294(14) 0.21360(11) 0.61853(10) 0.0378(4) Uani 1 1 d . . . . .
H55 H 0.773016 0.204373 0.572400 0.045 Uiso 1 1 calc R U . . .
C9 C 0.23002(13) 0.82650(12) 0.63117(10) 0.0377(4) Uani 1 1 d . . . . .
C1 C 0.52165(13) 0.85243(10) 0.74328(10) 0.0335(4) Uani 1 1 d . . . . .
C64 C 0.96986(15) 0.44329(11) 0.87434(11) 0.0410(4) Uani 1 1 d . . . . .
C13 C 0.18492(13) 0.77435(11) 0.74470(11) 0.0379(4) Uani 1 1 d . . . . .
C26 C 0.38214(15) 0.90986(12) 0.91053(10) 0.0410(4) Uani 1 1 d . . . . .
H26 H 0.328646 0.903343 0.885896 0.049 Uiso 1 1 calc R U . . .
C53 C 0.66196(15) 0.22038(12) 0.72085(12) 0.0440(5) Uani 1 1 d . . . . .
H53 H 0.603311 0.215139 0.745104 0.053 Uiso 1 1 calc R U . . .
C54 C 0.67826(15) 0.20649(13) 0.65420(12) 0.0465(5) Uani 1 1 d . . . . .
H54 H 0.630834 0.191932 0.632746 0.056 Uiso 1 1 calc R U . . .
C24 C 0.54741(14) 1.04569(11) 0.77835(11) 0.0412(4) Uani 1 1 d . . . . .
H24 H 0.584380 1.075953 0.749907 0.049 Uiso 1 1 calc R U . . .
C29 C 0.43732(14) 1.06480(11) 0.68610(11) 0.0395(4) Uani 1 1 d . . . . .
H29 H 0.376985 1.049447 0.679899 0.047 Uiso 1 1 calc R U . . .
C10 C 0.20766(15) 0.76502(13) 0.60618(12) 0.0472(5) Uani 1 1 d . . . . .
H10 H 0.216408 0.760978 0.558990 0.057 Uiso 1 1 calc R U . . .
C11 C 0.17330(15) 0.71048(13) 0.64875(14) 0.0509(6) Uani 1 1 d . . . . .
H11 H 0.156822 0.669910 0.630812 0.061 Uiso 1 1 calc R U . . .
C22 C 0.52257(15) 0.97260(13) 0.88308(11) 0.0450(5) Uani 1 1 d . . . . .
H22 H 0.542212 0.952682 0.926455 0.054 Uiso 1 1 calc R U . . .
C12 C 0.16278(15) 0.71458(12) 0.71711(13) 0.0480(5) Uani 1 1 d . . . . .
H12 H 0.140059 0.676129 0.746231 0.058 Uiso 1 1 calc R U . . .
C23 C 0.57532(15) 1.01611(13) 0.84120(12) 0.0481(5) Uani 1 1 d . . . . .
H23 H 0.631295 1.025865 0.855604 0.058 Uiso 1 1 calc R U . . .
C57 C 0.71191(15) 0.25663(11) 0.82690(10) 0.0406(4) Uani 1 1 d . . . . .
H57 H 0.762640 0.281590 0.837524 0.049 Uiso 1 1 calc R U . . .
C68 C 1.04622(15) 0.46259(11) 0.76066(12) 0.0424(5) Uani 1 1 d . . . . .
C14 C 0.26406(17) 0.88746(14) 0.58295(10) 0.0473(5) Uani 1 1 d . . . . .
H14 H 0.285400 0.921389 0.610743 0.057 Uiso 1 1 calc R U . . .
C69 C 0.91456(18) 0.39921(12) 0.92709(11) 0.0485(5) Uani 1 1 d . . . . .
H69 H 0.886466 0.365553 0.903230 0.058 Uiso 1 1 calc R U . . .
C36 C 0.87410(17) 0.98038(13) 0.83377(13) 0.0521(5) Uani 1 1 d . . . . .
H36A H 0.874715 1.032976 0.839734 0.062 Uiso 1 1 calc R U . . .
H36B H 0.939741 0.954516 0.821516 0.062 Uiso 1 1 calc R U . . .
C17 C 0.17065(17) 0.77707(12) 0.82068(11) 0.0477(5) Uani 1 1 d . . . . .
H17 H 0.188393 0.824105 0.830574 0.057 Uiso 1 1 calc R U . . .
C66 C 1.0481(2) 0.54749(13) 0.84314(16) 0.0647(8) Uani 1 1 d . . . . .
H66 H 1.067128 0.590257 0.855004 0.078 Uiso 1 1 calc R U . . .
C65 C 0.9966(2) 0.50729(12) 0.89000(13) 0.0558(6) Uani 1 1 d . . . . .
H65 H 0.978933 0.523421 0.933708 0.067 Uiso 1 1 calc R U . . .
C67 C 1.07213(19) 0.52581(13) 0.77911(15) 0.0591(7) Uani 1 1 d . . . . .
H67 H 1.106923 0.554348 0.746928 0.071 Uiso 1 1 calc R U . . .
C72 C 1.07301(16) 0.43999(13) 0.68994(12) 0.0488(5) Uani 1 1 d . . . . .
H72 H 1.045551 0.395160 0.686619 0.059 Uiso 1 1 calc R U . . .
C35 C 0.83864(19) 1.02314(13) 0.72229(13) 0.0556(6) Uani 1 1 d . . . . .
H35A H 0.907883 1.013351 0.710599 0.067 Uiso 1 1 calc R U . . .
H35B H 0.816835 1.076900 0.728490 0.067 Uiso 1 1 calc R U . . .
C34 C 0.78957(19) 1.00283(13) 0.66767(13) 0.0556(6) Uani 1 1 d . . . . .
H34A H 0.720361 1.018086 0.677914 0.067 Uiso 1 1 calc R U . . .
H34B H 0.807186 1.030971 0.624419 0.067 Uiso 1 1 calc R U . . .
C37 C 0.83543(18) 0.94250(14) 0.89739(12) 0.0538(6) Uani 1 1 d . . . . .
H37A H 0.875959 0.942071 0.934112 0.065 Uiso 1 1 calc R U . . .
H37B H 0.770981 0.970007 0.910692 0.065 Uiso 1 1 calc R U . . .
C27 C 0.3390(2) 0.95042(16) 0.97210(12) 0.0631(7) Uani 1 1 d . . . . .
H27A H 0.296687 0.921504 0.999920 0.095 Uiso 1 1 calc R U . . .
H27B H 0.303120 1.000149 0.957256 0.095 Uiso 1 1 calc R U . . .
H27C H 0.389591 0.955650 0.998660 0.095 Uiso 1 1 calc R U . . .
C59 C 0.61726(18) 0.30871(16) 0.84222(13) 0.0595(6) Uani 1 1 d . . . . .
H59A H 0.565936 0.285974 0.831851 0.089 Uiso 1 1 calc R U . . .
H59B H 0.615564 0.356767 0.814542 0.089 Uiso 1 1 calc R U . . .
H59C H 0.609398 0.316878 0.890111 0.089 Uiso 1 1 calc R U . . .
C38 C 0.79654(19) 0.82797(17) 0.94646(12) 0.0624(7) Uani 1 1 d D . . . .
H38C H 0.729080 0.850471 0.957103 0.075 Uiso 0.555(7) 1 calc R U P A 2
H38D H 0.831625 0.832415 0.984931 0.075 Uiso 0.555(7) 1 calc R U P A 2
H38A H 0.735125 0.856612 0.964521 0.075 Uiso 0.445(7) 1 calc R U P A 1
H38B H 0.841488 0.818803 0.981747 0.075 Uiso 0.445(7) 1 calc R U P A 1
C19 C 0.0670(2) 0.78079(15) 0.84629(15) 0.0649(7) Uani 1 1 d . . . . .
H19A H 0.048362 0.734233 0.839290 0.097 Uiso 1 1 calc R U . . .
H19B H 0.027591 0.823213 0.821472 0.097 Uiso 1 1 calc R U . . .
H19C H 0.058489 0.787312 0.894547 0.097 Uiso 1 1 calc R U . . .
C42A C 0.8747(7) 0.6649(6) 0.7422(4) 0.061(3) Uani 0.555(7) 1 d D . P A 2
H42A H 0.879328 0.610963 0.738410 0.074 Uiso 0.555(7) 1 calc R U P A 2
H42B H 0.918545 0.669752 0.775162 0.074 Uiso 0.555(7) 1 calc R U P A 2
C15 C 0.3488(2) 0.85636(19) 0.53488(13) 0.0681(8) Uani 1 1 d . . . . .
H15A H 0.330618 0.821828 0.507538 0.102 Uiso 1 1 calc R U . . .
H15B H 0.401036 0.829612 0.561125 0.102 Uiso 1 1 calc R U . . .
H15C H 0.368880 0.897729 0.505201 0.102 Uiso 1 1 calc R U . . .
C33 C 0.90895(19) 0.89864(15) 0.63670(16) 0.0646(7) Uani 1 1 d . . . . .
H33A H 0.950983 0.902891 0.671100 0.078 Uiso 1 1 calc R U . . .
H33B H 0.925698 0.929305 0.594703 0.078 Uiso 1 1 calc R U . . .
C43 C 0.89950(19) 0.70388(15) 0.67575(16) 0.0674(7) Uani 1 1 d D . . . .
H43C H 0.963005 0.679745 0.656962 0.081 Uiso 0.555(7) 1 calc R U P A 2
H43D H 0.852886 0.702445 0.643657 0.081 Uiso 0.555(7) 1 calc R U P A 2
H43A H 0.965684 0.677737 0.665780 0.081 Uiso 0.445(7) 1 calc R U P A 1
H43B H 0.864713 0.703878 0.635945 0.081 Uiso 0.445(7) 1 calc R U P A 1
C16 C 0.1827(2) 0.93425(17) 0.54468(14) 0.0688(8) Uani 1 1 d . . . . .
H16A H 0.204678 0.975379 0.515848 0.103 Uiso 1 1 calc R U . . .
H16B H 0.130807 0.954794 0.576983 0.103 Uiso 1 1 calc R U . . .
H16C H 0.160223 0.902624 0.516640 0.103 Uiso 1 1 calc R U . . .
C18 C 0.2340(2) 0.71159(17) 0.85807(15) 0.0666(7) Uani 1 1 d . . . . .
H18A H 0.223327 0.715859 0.906718 0.100 Uiso 1 1 calc R U . . .
H18B H 0.300343 0.712231 0.842954 0.100 Uiso 1 1 calc R U . . .
H18C H 0.219013 0.664494 0.848626 0.100 Uiso 1 1 calc R U . . .
C74 C 1.03132(19) 0.50183(16) 0.63652(13) 0.0626(7) Uani 1 1 d . . . . .
H74A H 0.962677 0.515672 0.646684 0.094 Uiso 1 1 calc R U . . .
H74B H 1.045186 0.483546 0.591838 0.094 Uiso 1 1 calc R U . . .
H74C H 1.059477 0.545754 0.636913 0.094 Uiso 1 1 calc R U . . .
C28 C 0.4394(2) 0.83175(15) 0.93043(15) 0.0671(7) Uani 1 1 d . . . . .
H28A H 0.492305 0.836036 0.955148 0.101 Uiso 1 1 calc R U . . .
H28B H 0.463979 0.806935 0.889674 0.101 Uiso 1 1 calc R U . . .
H28C H 0.398709 0.802196 0.959231 0.101 Uiso 1 1 calc R U . . .
C70 C 0.9809(2) 0.34951(15) 0.97652(13) 0.0673(7) Uani 1 1 d . . . . .
H70A H 1.031064 0.316475 0.951390 0.101 Uiso 1 1 calc R U . . .
H70B H 0.944794 0.319208 1.008724 0.101 Uiso 1 1 calc R U . . .
H70C H 1.009017 0.381121 1.001009 0.101 Uiso 1 1 calc R U . . .
C73 C 1.18024(19) 0.41734(18) 0.67533(18) 0.0736(8) Uani 1 1 d . . . . .
H73A H 1.209667 0.459193 0.681241 0.110 Uiso 1 1 calc R U . . .
H73B H 1.195099 0.404414 0.628807 0.110 Uiso 1 1 calc R U . . .
H73C H 1.204662 0.373911 0.706592 0.110 Uiso 1 1 calc R U . . .
C71 C 0.8342(2) 0.44881(18) 0.96488(16) 0.0745(8) Uani 1 1 d . . . . .
H71A H 0.860066 0.479370 0.991999 0.112 Uiso 1 1 calc R U . . .
H71B H 0.796501 0.417591 0.994597 0.112 Uiso 1 1 calc R U . . .
H71C H 0.794146 0.481591 0.932528 0.112 Uiso 1 1 calc R U . . .
C32 C 0.9209(2) 0.82018(17) 0.62381(16) 0.0698(7) Uani 1 1 d . . . . .
H32A H 0.878245 0.815686 0.589925 0.084 Uiso 1 1 calc R U . . .
H32B H 0.986918 0.800964 0.606224 0.084 Uiso 1 1 calc R U . . .
C39 C 0.7849(10) 0.7565(2) 0.9251(7) 0.060(2) Uani 0.445(7) 1 d D U P A 1
H39A H 0.845910 0.730602 0.903892 0.072 Uiso 0.445(7) 1 calc R U P A 1
H39B H 0.766457 0.723730 0.965216 0.072 Uiso 0.445(7) 1 calc R U P A 1
C31 C 0.5107(2) 1.0347(2) 0.63113(14) 0.0840(10) Uani 1 1 d . . . . .
H31A H 0.489683 1.056409 0.586857 0.126 Uiso 1 1 calc R U . . .
H31B H 0.518950 0.980065 0.634376 0.126 Uiso 1 1 calc R U . . .
H31C H 0.571084 1.048137 0.636616 0.126 Uiso 1 1 calc R U . . .
C30 C 0.4186(2) 1.14977(14) 0.68003(18) 0.0753(9) Uani 1 1 d . . . . .
H30A H 0.476551 1.166314 0.686633 0.113 Uiso 1 1 calc R U . . .
H30B H 0.368550 1.168087 0.714447 0.113 Uiso 1 1 calc R U . . .
H30C H 0.398690 1.169742 0.635076 0.113 Uiso 1 1 calc R U . . .
C58 C 0.7186(3) 0.18339(17) 0.87261(15) 0.0908(12) Uani 1 1 d . . . . .
H58A H 0.705274 0.194111 0.919823 0.136 Uiso 1 1 calc R U . . .
H58B H 0.782446 0.152984 0.866094 0.136 Uiso 1 1 calc R U . . .
H58C H 0.672410 0.155931 0.861332 0.136 Uiso 1 1 calc R U . . .
C61A C 0.9640(4) 0.1836(7) 0.5612(4) 0.076(2) Uani 0.74(2) 1 d D U P B 3
H61A H 0.966331 0.134924 0.587868 0.115 Uiso 0.74(2) 1 calc R U P B 3
H61B H 1.027993 0.188052 0.542162 0.115 Uiso 0.74(2) 1 calc R U P B 3
H61C H 0.923221 0.187859 0.524524 0.115 Uiso 0.74(2) 1 calc R U P B 3
C62A C 0.9085(7) 0.3217(6) 0.5650(4) 0.118(3) Uani 0.74(2) 1 d D U P B 3
H62A H 0.859361 0.324173 0.534506 0.177 Uiso 0.74(2) 1 calc R U P B 3
H62B H 0.967413 0.328732 0.538557 0.177 Uiso 0.74(2) 1 calc R U P B 3
H62C H 0.888202 0.361141 0.595368 0.177 Uiso 0.74(2) 1 calc R U P B 3
Na2 Na 0.55597(5) 0.49239(4) 0.59968(4) 0.0460(2) Uani 1 1 d D U . . .
C40 C 0.6837(4) 0.7055(3) 0.8631(3) 0.0586(18) Uani 0.445(7) 1 d D . P A 1
H40A H 0.628135 0.722655 0.836477 0.070 Uiso 0.445(7) 1 calc R U P A 1
H40B H 0.663203 0.677404 0.905595 0.070 Uiso 0.445(7) 1 calc R U P A 1
O5A O 0.7536(4) 0.7454(2) 0.8826(2) 0.0517(10) Uani 0.555(7) 1 d D U P A 2
C41 C 0.7585(5) 0.6543(3) 0.8240(4) 0.0615(19) Uani 0.445(7) 1 d D . P A 1
H41A H 0.739152 0.606582 0.820127 0.074 Uiso 0.445(7) 1 calc R U P A 1
H41B H 0.819415 0.643696 0.844660 0.074 Uiso 0.445(7) 1 calc R U P A 1
O5 O 0.7152(4) 0.7687(3) 0.8787(3) 0.0496(13) Uani 0.445(7) 1 d D U P A 1
O6A O 0.7810(7) 0.6984(8) 0.7638(6) 0.055(2) Uani 0.555(7) 1 d D U P A 2
O6 O 0.7645(8) 0.7050(10) 0.7504(7) 0.051(3) Uani 0.445(7) 1 d D U P A 1
C41A C 0.7101(4) 0.6706(3) 0.8086(2) 0.0564(14) Uani 0.555(7) 1 d D . P A 2
H41C H 0.705766 0.619480 0.800195 0.068 Uiso 0.555(7) 1 calc R U P A 2
H41D H 0.647335 0.704155 0.805746 0.068 Uiso 0.555(7) 1 calc R U P A 2
C40A C 0.7488(4) 0.6708(2) 0.8748(3) 0.0618(15) Uani 0.555(7) 1 d D . P A 2
H40C H 0.707101 0.651386 0.912162 0.074 Uiso 0.555(7) 1 calc R U P A 2
H40D H 0.812555 0.638429 0.875598 0.074 Uiso 0.555(7) 1 calc R U P A 2
C61 C 0.9716(12) 0.1528(7) 0.5854(11) 0.055(4) Uani 0.26(2) 1 d D U P B 4
H61D H 0.929804 0.142185 0.554259 0.083 Uiso 0.26(2) 1 calc R U P B 4
H61E H 0.976368 0.114279 0.624066 0.083 Uiso 0.26(2) 1 calc R U P B 4
H61F H 1.034579 0.152710 0.562043 0.083 Uiso 0.26(2) 1 calc R U P B 4
C62 C 0.9310(9) 0.2906(9) 0.5521(7) 0.054(4) Uani 0.26(2) 1 d D U P B 4
H62D H 0.996261 0.293357 0.535193 0.080 Uiso 0.26(2) 1 calc R U P B 4
H62E H 0.898604 0.338629 0.567866 0.080 Uiso 0.26(2) 1 calc R U P B 4
H62F H 0.897873 0.279482 0.515690 0.080 Uiso 0.26(2) 1 calc R U P B 4
C60A C 0.9246(3) 0.2458(4) 0.6063(3) 0.0454(15) Uani 0.74(2) 1 d D U P B 3
H60A H 0.973170 0.245673 0.638097 0.054 Uiso 0.74(2) 1 calc R U P B 3
C60 C 0.9314(5) 0.2291(6) 0.6101(7) 0.033(3) Uani 0.26(2) 1 d D U P B 4
H60 H 0.975275 0.237407 0.642291 0.040 Uiso 0.26(2) 1 calc R U P B 4
O9 O 0.6712(3) 0.5903(2) 0.59304(19) 0.0493(11) Uani 0.535(2) 1 d D U P C 5
O8 O 0.5067(2) 0.6259(2) 0.67283(17) 0.0665(12) Uani 0.535(2) 1 d D U P C 5
O7 O 0.4582(3) 0.49274(15) 0.7212(2) 0.0662(10) Uani 0.535(2) 1 d D U P C 5
O11 O 0.52782(17) 0.41558(13) 0.49534(14) 0.0472(7) Uani 0.535(2) 1 d D U P C 5
O12 O 0.4481(2) 0.39195(15) 0.63283(12) 0.0474(7) Uani 0.535(2) 1 d D U P C 5
C83 C 0.4689(3) 0.3647(3) 0.52009(18) 0.0550(14) Uani 0.535(2) 1 d D U P C 5
H83A H 0.482967 0.322798 0.491418 0.066 Uiso 0.535(2) 1 calc R U P C 5
H83B H 0.402352 0.390269 0.515669 0.066 Uiso 0.535(2) 1 calc R U P C 5
C78 C 0.6718(3) 0.6288(3) 0.6495(2) 0.0594(12) Uani 0.535(2) 1 d D U P C 5
H78A H 0.717222 0.662886 0.640101 0.071 Uiso 0.535(2) 1 calc R U P C 5
H78B H 0.690119 0.593016 0.689252 0.071 Uiso 0.535(2) 1 calc R U P C 5
C79 C 0.7616(2) 0.5565(3) 0.56593(19) 0.0559(7) Uani 0.535(2) 1 d D U P C 5
H79A H 0.795354 0.522036 0.601363 0.067 Uiso 0.535(2) 1 calc R U P C 5
H79B H 0.798949 0.595435 0.549454 0.067 Uiso 0.535(2) 1 calc R U P C 5
C81 C 0.6808(3) 0.4382(2) 0.45956(18) 0.0571(10) Uani 0.535(2) 1 d D U P C 5
H81A H 0.744402 0.414439 0.440596 0.069 Uiso 0.535(2) 1 calc R U P C 5
H81B H 0.652607 0.477366 0.424981 0.069 Uiso 0.535(2) 1 calc R U P C 5
C77 C 0.5740(2) 0.6721(2) 0.6622(3) 0.0670(11) Uani 0.535(2) 1 d D U P C 5
H77A H 0.570459 0.699332 0.702318 0.080 Uiso 0.535(2) 1 calc R U P C 5
H77B H 0.558619 0.709574 0.623022 0.080 Uiso 0.535(2) 1 calc R U P C 5
C85 C 0.4541(4) 0.36813(19) 0.70208(13) 0.0429(11) Uani 0.535(2) 1 d D U P C 5
H85A H 0.521021 0.348109 0.710700 0.051 Uiso 0.535(2) 1 calc R U P C 5
H85B H 0.418481 0.327471 0.715377 0.051 Uiso 0.535(2) 1 calc R U P C 5
C76 C 0.4819(4) 0.6086(3) 0.74215(17) 0.0765(14) Uani 0.535(2) 1 d D U P C 5
H76A H 0.454373 0.655027 0.763538 0.092 Uiso 0.535(2) 1 calc R U P C 5
H76B H 0.538707 0.582560 0.765006 0.092 Uiso 0.535(2) 1 calc R U P C 5
C75 C 0.4117(3) 0.5594(2) 0.7483(3) 0.0752(15) Uani 0.535(2) 1 d D U P C 5
H75A H 0.389099 0.548705 0.796246 0.090 Uiso 0.535(2) 1 calc R U P C 5
H75B H 0.356655 0.583845 0.722937 0.090 Uiso 0.535(2) 1 calc R U P C 5
C86 C 0.4148(3) 0.43135(19) 0.74311(19) 0.0632(11) Uani 0.535(2) 1 d D U P C 5
H86A H 0.345808 0.446709 0.739383 0.076 Uiso 0.535(2) 1 calc R U P C 5
H86B H 0.424965 0.414917 0.791147 0.076 Uiso 0.535(2) 1 calc R U P C 5
C84 C 0.4787(4) 0.33322(18) 0.59150(16) 0.0576(11) Uani 0.535(2) 1 d D U P C 5
H84A H 0.439949 0.294491 0.603838 0.069 Uiso 0.535(2) 1 calc R U P C 5
H84B H 0.545587 0.309728 0.597699 0.069 Uiso 0.535(2) 1 calc R U P C 5
C82 C 0.6210(2) 0.3808(2) 0.4746(2) 0.0546(9) Uani 0.535(2) 1 d D U P C 5
H82A H 0.621084 0.355396 0.433790 0.066 Uiso 0.535(2) 1 calc R U P C 5
H82B H 0.646830 0.342697 0.510759 0.066 Uiso 0.535(2) 1 calc R U P C 5
O10 O 0.6900(3) 0.4719(2) 0.51733(16) 0.0517(10) Uani 0.535(2) 1 d D U P C 5
C80 C 0.7518(3) 0.5144(3) 0.5093(2) 0.0517(9) Uani 0.535(2) 1 d D U P C 5
H80A H 0.736741 0.551230 0.469623 0.062 Uiso 0.535(2) 1 calc R U P C 5
H80B H 0.814329 0.482722 0.497737 0.062 Uiso 0.535(2) 1 calc R U P C 5
O14 O 0.42055(19) 0.57273(16) 0.53919(15) 0.0371(7) Uani 0.465(2) 1 d . U P C 6
O7A O 0.7094(4) 0.4981(3) 0.5055(2) 0.0524(13) Uani 0.465(2) 1 d D U P C 6
O3A O 0.4763(3) 0.6022(3) 0.6750(3) 0.0698(12) Uani 0.465(2) 1 d D U P C 6
O2A O 0.6678(3) 0.5748(3) 0.6160(2) 0.0494(13) Uani 0.465(2) 1 d D U P C 6
C77A C 0.5601(3) 0.6320(3) 0.7010(3) 0.0619(13) Uani 0.465(2) 1 d D U P C 6
H77C H 0.535040 0.681417 0.717927 0.074 Uiso 0.465(2) 1 calc R U P C 6
H77D H 0.587011 0.596872 0.738749 0.074 Uiso 0.465(2) 1 calc R U P C 6
C79A C 0.7519(3) 0.5644(3) 0.5880(2) 0.0559(7) Uani 0.465(2) 1 d D U P C 6
H79C H 0.794329 0.554186 0.624913 0.067 Uiso 0.465(2) 1 calc R U P C 6
H79D H 0.760216 0.613003 0.563282 0.067 Uiso 0.465(2) 1 calc R U P C 6
C82A C 0.6554(3) 0.4374(2) 0.4290(2) 0.0447(10) Uani 0.465(2) 1 d D U P C 6
H82C H 0.642729 0.486820 0.402030 0.054 Uiso 0.465(2) 1 calc R U P C 6
H82D H 0.674572 0.399110 0.396668 0.054 Uiso 0.465(2) 1 calc R U P C 6
C81A C 0.7384(3) 0.4349(2) 0.46849(19) 0.0436(9) Uani 0.465(2) 1 d D U P C 6
H81C H 0.750966 0.387979 0.499138 0.052 Uiso 0.465(2) 1 calc R U P C 6
H81D H 0.796013 0.438843 0.438026 0.052 Uiso 0.465(2) 1 calc R U P C 6
C80A C 0.7888(3) 0.5081(3) 0.5419(3) 0.0524(10) Uani 0.465(2) 1 d D U P C 6
H80C H 0.816623 0.460159 0.567238 0.063 Uiso 0.465(2) 1 calc R U P C 6
H80D H 0.838787 0.524341 0.509331 0.063 Uiso 0.465(2) 1 calc R U P C 6
C78A C 0.6287(4) 0.6384(4) 0.6505(4) 0.074(2) Uani 0.465(2) 1 d D U P C 6
H78C H 0.680951 0.653807 0.669473 0.089 Uiso 0.465(2) 1 calc R U P C 6
H78D H 0.602806 0.679660 0.616811 0.089 Uiso 0.465(2) 1 calc R U P C 6
C76A C 0.4127(3) 0.5942(3) 0.7130(3) 0.0650(12) Uani 0.465(2) 1 d D U P C 6
H76C H 0.353499 0.615728 0.691350 0.078 Uiso 0.465(2) 1 calc R U P C 6
H76D H 0.413101 0.621944 0.752257 0.078 Uiso 0.465(2) 1 calc R U P C 6
O13 O 0.4978(2) 0.37260(19) 0.58724(14) 0.0411(7) Uani 0.465(2) 1 d D U P C 6
C85A C 0.4324(3) 0.3522(2) 0.6405(2) 0.0535(10) Uani 0.465(2) 1 d D U P C 6
H85C H 0.447486 0.297299 0.652004 0.064 Uiso 0.465(2) 1 calc R U P C 6
H85D H 0.367958 0.365708 0.625003 0.064 Uiso 0.465(2) 1 calc R U P C 6
C75A C 0.4143(5) 0.5036(3) 0.7401(3) 0.0758(17) Uani 0.465(2) 1 d D U P C 6
H75C H 0.468389 0.482659 0.767447 0.091 Uiso 0.465(2) 1 calc R U P C 6
H75D H 0.355021 0.497932 0.767882 0.091 Uiso 0.465(2) 1 calc R U P C 6
O1A O 0.4229(2) 0.46909(17) 0.68446(16) 0.0513(8) Uani 0.465(2) 1 d D U P C 6
C86A C 0.4338(5) 0.3888(3) 0.7004(2) 0.0593(16) Uani 0.465(2) 1 d D U P C 6
H86C H 0.381877 0.377867 0.734020 0.071 Uiso 0.465(2) 1 calc R U P C 6
H86D H 0.494368 0.368737 0.720700 0.071 Uiso 0.465(2) 1 calc R U P C 6
C84A C 0.4920(4) 0.3423(3) 0.5265(2) 0.0447(13) Uani 0.465(2) 1 d D U P C 6
H84C H 0.486050 0.289333 0.536784 0.054 Uiso 0.465(2) 1 calc R U P C 6
H84D H 0.434983 0.370219 0.504925 0.054 Uiso 0.465(2) 1 calc R U P C 6
C83A C 0.5733(3) 0.34694(19) 0.4817(2) 0.0453(9) Uani 0.465(2) 1 d D U P C 6
H83C H 0.570620 0.321742 0.441277 0.054 Uiso 0.465(2) 1 calc R U P C 6
H83D H 0.630488 0.320861 0.504061 0.054 Uiso 0.465(2) 1 calc R U P C 6
C39A C 0.8059(8) 0.7480(2) 0.9374(5) 0.0582(18) Uani 0.555(7) 1 d D . P A 2
H39C H 0.873143 0.724439 0.927637 0.070 Uiso 0.555(7) 1 calc R U P A 2
H39D H 0.780426 0.720982 0.978880 0.070 Uiso 0.555(7) 1 calc R U P A 2
C42 C 0.8561(8) 0.6627(7) 0.7348(5) 0.051(3) Uani 0.445(7) 1 d D . P A 1
H42C H 0.852227 0.612324 0.724161 0.061 Uiso 0.445(7) 1 calc R U P A 1
H42D H 0.894502 0.656932 0.773731 0.061 Uiso 0.445(7) 1 calc R U P A 1


_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
P2 C45 1.8190(17) . ?
P2 C44 1.7616(19) . ?
P1 C2 1.8214(17) . ?
P1 C1 1.7665(19) . ?
Na1 O3 2.7894(18) . ?
Na1 O4 2.7637(17) . ?
Na1 O2 2.6490(18) . ?
Na1 O1 2.6616(19) . ?
Na1 N1 2.3883(18) . ?
Na1 O5A 2.699(4) . ?
Na1 O5 2.512(6) . ?
Na1 O6A 2.648(15) . ?
Na1 O6 2.625(19) . ?
O3 C36 1.412(3) . ?
O3 C35 1.424(3) . ?
O4 C37 1.425(3) . ?
O4 C38 1.423(3) . ?
O2 C34 1.426(3) . ?
O2 C33 1.427(3) . ?
O1 C43 1.404(3) . ?
O1 C32 1.436(4) . ?
N2 C44 1.160(3) . ?
N2 Na2 2.4172(17) . ?
C50 C45 1.414(2) . ?
C50 C51 1.494(2) . ?
C50 C49 1.394(2) . ?
C3 C2 1.414(2) . ?
C3 C20 1.496(2) . ?
C3 C4 1.395(2) . ?
C46 C45 1.422(2) . ?
C46 C63 1.503(2) . ?
C46 C47 1.383(3) . ?
C2 C7 1.424(2) . ?
N1 C1 1.164(3) . ?
C51 C56 1.406(2) . ?
C51 C52 1.406(3) . ?
C56 C55 1.389(3) . ?
C56 C60A 1.526(3) . ?
C56 C60 1.526(3) . ?
C20 C25 1.407(3) . ?
C20 C21 1.400(3) . ?
C7 C8 1.501(2) . ?
C7 C6 1.383(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.383(3) . ?
C8 C9 1.403(3) . ?
C8 C13 1.399(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(2) . ?
C25 C24 1.390(3) . ?
C25 C29 1.516(3) . ?
C6 H6 0.9500 . ?
C21 C26 1.519(3) . ?
C21 C22 1.401(3) . ?
C63 C64 1.402(3) . ?
C63 C68 1.403(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(3) . ?
C48 H48 0.9500 . ?
C52 C53 1.397(3) . ?
C52 C57 1.516(3) . ?
C55 H55 0.9500 . ?
C55 C54 1.375(3) . ?
C9 C10 1.401(3) . ?
C9 C14 1.514(3) . ?
C64 C69 1.515(3) . ?
C64 C65 1.394(3) . ?
C13 C12 1.398(3) . ?
C13 C17 1.519(3) . ?
C26 H26 1.0000 . ?
C26 C27 1.526(3) . ?
C26 C28 1.528(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.376(3) . ?
C54 H54 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.377(3) . ?
C29 H29 1.0000 . ?
C29 C31 1.515(4) . ?
C29 C30 1.518(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(3) . ?
C12 H12 0.9500 . ?
C23 H23 0.9500 . ?
C57 H57 1.0000 . ?
C57 C59 1.523(3) . ?
C57 C58 1.523(3) . ?
C68 C67 1.396(3) . ?
C68 C72 1.512(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.531(3) . ?
C14 C16 1.527(4) . ?
C69 H69 1.0000 . ?
C69 C70 1.535(3) . ?
C69 C71 1.513(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.487(4) . ?
C17 H17 1.0000 . ?
C17 C19 1.526(3) . ?
C17 C18 1.521(4) . ?
C66 H66 0.9500 . ?
C66 C65 1.376(4) . ?
C66 C67 1.376(4) . ?
C65 H65 0.9500 . ?
C67 H67 0.9500 . ?
C72 H72 1.0000 . ?
C72 C74 1.534(3) . ?
C72 C73 1.529(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.493(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.478(3) . ?
C38 C39A 1.478(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A C43 1.478(3) . ?
C42A O6A 1.414(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.466(4) . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.478(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 O5 1.414(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C61A C60A 1.521(4) . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C62A C60A 1.517(6) . ?
Na2 O9 2.687(5) . ?
Na2 O7 2.680(4) . ?
Na2 O11 2.609(3) 2_666 ?
Na2 O12 2.644(3) . ?
Na2 O10 2.405(4) . ?
Na2 O14 2.524(3) . ?
Na2 O7A 2.767(6) . ?
Na2 O3A 2.658(5) . ?
Na2 O2A 2.514(6) . ?
Na2 O13 2.566(3) . ?
Na2 O1A 2.500(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.496(5) . ?
C40 O5 1.414(3) . ?
O5A C40A 1.414(3) . ?
O5A C39A 1.414(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 O6 1.649(17) . ?
O6A C41A 1.426(14) . ?
O6 C42 1.414(3) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C40A 1.496(5) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C61 H61D 0.9800 . ?
C61 H61E 0.9800 . ?
C61 H61F 0.9800 . ?
C61 C60 1.521(5) . ?
C62 H62D 0.9800 . ?
C62 H62E 0.9800 . ?
C62 H62F 0.9800 . ?
C62 C60 1.517(6) . ?
C60A H60A 1.0000 . ?
C60 H60 1.0000 . ?
O9 C78 1.4083(17) . ?
O9 C79 1.4089(16) . ?
O8 C77 1.4072(17) . ?
O8 C76 1.4101(17) . ?
O7 C75 1.4076(16) . ?
O7 C86 1.4066(16) . ?
O11 C83 1.4079(17) . ?
O11 C82 1.4093(16) . ?
O12 C85 1.4087(16) . ?
O12 C84 1.4083(16) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.486(3) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C77 1.485(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.485(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.486(3) . ?
C81 O10 1.4094(17) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.484(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C75 1.485(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
O10 C80 1.294(6) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
O14 C82A 1.249(4) 2_666 ?
O14 C83A 1.502(4) 2_666 ?
O7A C81A 1.419(5) . ?
O7A C80A 1.484(5) . ?
O3A C77A 1.595(5) . ?
O3A C76A 1.152(5) . ?
O2A C79A 1.272(5) . ?
O2A C78A 1.413(5) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C77A C78A 1.352(7) . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C79A C80A 1.451(5) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
C82A C81A 1.503(5) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
C78A H78C 0.9900 . ?
C78A H78D 0.9900 . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C76A C75A 1.682(6) . ?
O13 C85A 1.417(4) . ?
O13 C84A 1.416(4) . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C85A C86A 1.451(6) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C75A O1A 1.330(5) . ?
O1A C86A 1.448(6) . ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C84A C83A 1.413(6) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C44 P2 C45 105.29(8) . . ?
C1 P1 C2 106.36(8) . . ?
O4 Na1 O3 58.79(5) . . ?
O2 Na1 O3 60.84(5) . . ?
O2 Na1 O4 114.99(6) . . ?
O2 Na1 O1 61.90(5) . . ?
O2 Na1 O5A 165.73(13) . . ?
O1 Na1 O3 102.12(6) . . ?
O1 Na1 O4 110.52(6) . . ?
O1 Na1 O5A 106.00(12) . . ?
N1 Na1 O3 115.68(6) . . ?
N1 Na1 O4 129.25(6) . . ?
N1 Na1 O2 96.94(6) . . ?
N1 Na1 O1 119.32(7) . . ?
N1 Na1 O5A 95.82(12) . . ?
N1 Na1 O5 84.67(15) . . ?
N1 Na1 O6A 86.9(2) . . ?
N1 Na1 O6 80.5(3) . . ?
O5A Na1 O3 118.45(9) . . ?
O5A Na1 O4 60.28(9) . . ?
O5 Na1 O3 117.60(11) . . ?
O5 Na1 O4 63.17(11) . . ?
O5 Na1 O2 178.13(12) . . ?
O5 Na1 O1 118.12(15) . . ?
O5 Na1 O6 69.0(3) . . ?
O6A Na1 O3 157.2(2) . . ?
O6A Na1 O4 109.9(3) . . ?
O6A Na1 O2 116.4(3) . . ?
O6A Na1 O1 61.5(2) . . ?
O6A Na1 O5A 58.0(3) . . ?
O6 Na1 O3 162.3(3) . . ?
O6 Na1 O4 117.7(3) . . ?
O6 Na1 O2 112.2(3) . . ?
O6 Na1 O1 61.7(3) . . ?
C36 O3 Na1 118.61(13) . . ?
C36 O3 C35 111.90(19) . . ?
C35 O3 Na1 118.75(13) . . ?
C37 O4 Na1 118.33(13) . . ?
C38 O4 Na1 113.14(13) . . ?
C38 O4 C37 112.07(18) . . ?
C34 O2 Na1 111.69(13) . . ?
C34 O2 C33 113.65(19) . . ?
C33 O2 Na1 112.07(15) . . ?
C43 O1 Na1 117.64(14) . . ?
C43 O1 C32 109.9(2) . . ?
C32 O1 Na1 117.83(15) . . ?
C44 N2 Na2 146.12(14) . . ?
C45 C50 C51 123.87(15) . . ?
C49 C50 C45 120.41(15) . . ?
C49 C50 C51 115.71(14) . . ?
C2 C3 C20 122.50(15) . . ?
C4 C3 C2 120.41(15) . . ?
C4 C3 C20 117.08(14) . . ?
C45 C46 C63 122.25(15) . . ?
C47 C46 C45 121.53(15) . . ?
C47 C46 C63 116.23(15) . . ?
C3 C2 P1 130.05(13) . . ?
C3 C2 C7 116.71(15) . . ?
C7 C2 P1 113.23(12) . . ?
C1 N1 Na1 171.71(17) . . ?
C50 C45 P2 130.76(13) . . ?
C50 C45 C46 116.56(15) . . ?
C46 C45 P2 112.63(12) . . ?
C56 C51 C50 119.46(15) . . ?
C52 C51 C50 120.06(15) . . ?
C52 C51 C56 120.36(16) . . ?
C51 C56 C60A 121.6(3) . . ?
C51 C56 C60 122.1(6) . . ?
C55 C56 C51 118.68(17) . . ?
C55 C56 C60A 119.5(3) . . ?
C55 C56 C60 118.6(6) . . ?
C25 C20 C3 119.81(15) . . ?
C21 C20 C3 119.67(15) . . ?
C21 C20 C25 120.49(16) . . ?
C2 C7 C8 122.09(15) . . ?
C6 C7 C2 121.32(15) . . ?
C6 C7 C8 116.55(15) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 121.97(16) . . ?
C5 C4 H4 119.0 . . ?
C50 C49 H49 119.0 . . ?
C48 C49 C50 122.07(16) . . ?
C48 C49 H49 119.0 . . ?
C9 C8 C7 120.17(16) . . ?
C13 C8 C7 119.14(16) . . ?
C13 C8 C9 120.50(17) . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.42(16) . . ?
C6 C5 H5 120.8 . . ?
C20 C25 C29 121.26(16) . . ?
C24 C25 C20 118.56(18) . . ?
C24 C25 C29 120.17(17) . . ?
C7 C6 C5 121.15(16) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C20 C21 C26 121.55(17) . . ?
C20 C21 C22 118.71(18) . . ?
C22 C21 C26 119.73(18) . . ?
C64 C63 C46 119.31(17) . . ?
C64 C63 C68 120.87(18) . . ?
C68 C63 C46 119.59(18) . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C48 121.22(16) . . ?
C48 C47 H47 119.4 . . ?
N2 C44 P2 165.74(17) . . ?
C49 C48 C47 118.21(16) . . ?
C49 C48 H48 120.9 . . ?
C47 C48 H48 120.9 . . ?
C51 C52 C57 121.11(16) . . ?
C53 C52 C51 118.71(17) . . ?
C53 C52 C57 120.16(17) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 C56 121.19(18) . . ?
C54 C55 H55 119.4 . . ?
C8 C9 C14 121.43(17) . . ?
C10 C9 C8 118.43(19) . . ?
C10 C9 C14 120.11(19) . . ?
N1 C1 P1 166.43(17) . . ?
C63 C64 C69 121.37(17) . . ?
C65 C64 C63 118.5(2) . . ?
C65 C64 C69 120.1(2) . . ?
C8 C13 C17 122.01(17) . . ?
C12 C13 C8 118.76(19) . . ?
C12 C13 C17 119.21(19) . . ?
C21 C26 H26 107.3 . . ?
C21 C26 C27 110.68(18) . . ?
C21 C26 C28 112.01(19) . . ?
C27 C26 H26 107.3 . . ?
C27 C26 C28 112.0(2) . . ?
C28 C26 H26 107.3 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.78(18) . . ?
C54 C53 H53 119.6 . . ?
C55 C54 C53 120.26(18) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C25 C24 H24 119.4 . . ?
C23 C24 C25 121.19(19) . . ?
C23 C24 H24 119.4 . . ?
C25 C29 H29 107.8 . . ?
C25 C29 C30 110.8(2) . . ?
C31 C29 C25 111.53(18) . . ?
C31 C29 H29 107.8 . . ?
C31 C29 C30 110.9(2) . . ?
C30 C29 H29 107.8 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.01(18) . . ?
C12 C11 H11 120.0 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.82(19) . . ?
C23 C22 H22 119.6 . . ?
C13 C12 H12 119.4 . . ?
C11 C12 C13 121.1(2) . . ?
C11 C12 H12 119.4 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.22(18) . . ?
C22 C23 H23 119.9 . . ?
C52 C57 H57 107.5 . . ?
C52 C57 C59 112.93(18) . . ?
C52 C57 C58 110.86(19) . . ?
C59 C57 H57 107.5 . . ?
C58 C57 H57 107.5 . . ?
C58 C57 C59 110.4(2) . . ?
C63 C68 C72 121.48(18) . . ?
C67 C68 C63 118.3(2) . . ?
C67 C68 C72 120.2(2) . . ?
C9 C14 H14 107.4 . . ?
C9 C14 C15 112.4(2) . . ?
C9 C14 C16 110.35(19) . . ?
C15 C14 H14 107.4 . . ?
C16 C14 H14 107.4 . . ?
C16 C14 C15 111.8(2) . . ?
C64 C69 H69 107.7 . . ?
C64 C69 C70 110.4(2) . . ?
C70 C69 H69 107.7 . . ?
C71 C69 C64 112.7(2) . . ?
C71 C69 H69 107.7 . . ?
C71 C69 C70 110.5(2) . . ?
O3 C36 H36A 110.1 . . ?
O3 C36 H36B 110.1 . . ?
O3 C36 C37 108.07(19) . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.1 . . ?
C37 C36 H36B 110.1 . . ?
C13 C17 H17 107.6 . . ?
C13 C17 C19 110.9(2) . . ?
C13 C17 C18 112.1(2) . . ?
C19 C17 H17 107.6 . . ?
C18 C17 H17 107.6 . . ?
C18 C17 C19 110.9(2) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C67 C66 C65 120.1(2) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 C64 121.0(2) . . ?
C66 C65 H65 119.5 . . ?
C68 C67 H67 119.4 . . ?
C66 C67 C68 121.1(2) . . ?
C66 C67 H67 119.4 . . ?
C68 C72 H72 107.5 . . ?
C68 C72 C74 111.8(2) . . ?
C68 C72 C73 111.7(2) . . ?
C74 C72 H72 107.5 . . ?
C73 C72 H72 107.5 . . ?
C73 C72 C74 110.6(2) . . ?
O3 C35 H35A 110.3 . . ?
O3 C35 H35B 110.3 . . ?
O3 C35 C34 107.0(2) . . ?
H35A C35 H35B 108.6 . . ?
C34 C35 H35A 110.3 . . ?
C34 C35 H35B 110.3 . . ?
O2 C34 C35 112.8(2) . . ?
O2 C34 H34A 109.0 . . ?
O2 C34 H34B 109.0 . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
O4 C37 C36 109.21(18) . . ?
O4 C37 H37A 109.8 . . ?
O4 C37 H37B 109.8 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O4 C38 H38C 109.4 . . ?
O4 C38 H38D 109.4 . . ?
O4 C38 H38A 110.7 . . ?
O4 C38 H38B 110.7 . . ?
O4 C38 C39 105.3(6) . . ?
O4 C38 C39A 111.0(6) . . ?
H38C C38 H38D 108.0 . . ?
H38A C38 H38B 108.8 . . ?
C39 C38 H38A 110.7 . . ?
C39 C38 H38B 110.7 . . ?
C39A C38 H38C 109.4 . . ?
C39A C38 H38D 109.4 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H42A C42A H42B 108.5 . . ?
C43 C42A H42A 110.2 . . ?
C43 C42A H42B 110.2 . . ?
O6A C42A H42A 110.2 . . ?
O6A C42A H42B 110.2 . . ?
O6A C42A C43 107.5(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C33 H33A 110.0 . . ?
O2 C33 H33B 110.0 . . ?
O2 C33 C32 108.4(2) . . ?
H33A C33 H33B 108.4 . . ?
C32 C33 H33A 110.0 . . ?
C32 C33 H33B 110.0 . . ?
O1 C43 C42A 106.5(6) . . ?
O1 C43 H43C 110.4 . . ?
O1 C43 H43D 110.4 . . ?
O1 C43 H43A 109.2 . . ?
O1 C43 H43B 109.2 . . ?
O1 C43 C42 112.1(7) . . ?
C42A C43 H43C 110.4 . . ?
C42A C43 H43D 110.4 . . ?
H43C C43 H43D 108.6 . . ?
H43A C43 H43B 107.9 . . ?
C42 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O1 C32 C33 107.6(2) . . ?
O1 C32 H32A 110.2 . . ?
O1 C32 H32B 110.2 . . ?
C33 C32 H32A 110.2 . . ?
C33 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
C38 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
O5 C39 C38 111.1(4) . . ?
O5 C39 H39A 109.4 . . ?
O5 C39 H39B 109.4 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C60A C61A H61A 109.5 . . ?
C60A C61A H61B 109.5 . . ?
C60A C61A H61C 109.5 . . ?
H62A C62A H62B 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C60A C62A H62A 109.5 . . ?
C60A C62A H62B 109.5 . . ?
C60A C62A H62C 109.5 . . ?
N2 Na2 O9 84.89(10) . . ?
N2 Na2 O7 77.72(10) . . ?
N2 Na2 O11 165.97(8) . 2_666 ?
N2 Na2 O12 86.57(7) . . ?
N2 Na2 O14 171.53(8) . . ?
N2 Na2 O7A 85.76(11) . . ?
N2 Na2 O3A 103.14(12) . . ?
N2 Na2 O2A 76.36(13) . . ?
N2 Na2 O13 85.57(8) . . ?
N2 Na2 O1A 90.20(9) . . ?
O7 Na2 O9 107.92(9) . . ?
O11 Na2 O9 85.01(11) 2_666 . ?
O11 Na2 O7 114.75(11) 2_666 . ?
O11 Na2 O12 104.70(9) 2_666 . ?
O12 Na2 O9 168.24(10) . . ?
O12 Na2 O7 62.21(8) . . ?
O10 Na2 N2 81.38(12) . . ?
O10 Na2 O9 65.18(9) . . ?
O10 Na2 O7 158.57(14) . . ?
O10 Na2 O12 121.39(10) . . ?
O14 Na2 O7A 102.70(12) . . ?
O14 Na2 O3A 72.46(13) . . ?
O14 Na2 O13 91.60(10) . . ?
O3A Na2 O7A 124.12(11) . . ?
O2A Na2 O14 107.75(13) . . ?
O2A Na2 O7A 61.65(10) . . ?
O2A Na2 O3A 67.23(10) . . ?
O2A Na2 O13 159.02(12) . . ?
O13 Na2 O7A 107.00(10) . . ?
O13 Na2 O3A 128.44(9) . . ?
O1A Na2 O14 81.35(10) . . ?
O1A Na2 O7A 172.52(11) . . ?
O1A Na2 O3A 62.97(10) . . ?
O1A Na2 O2A 123.43(11) . . ?
O1A Na2 O13 66.34(10) . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
O5 C40 H40A 109.1 . . ?
O5 C40 H40B 109.1 . . ?
O5 C40 C41 112.6(5) . . ?
C40A O5A Na1 118.8(3) . . ?
C39A O5A Na1 120.5(5) . . ?
C39A O5A C40A 111.1(4) . . ?
C40 C41 H41A 111.6 . . ?
C40 C41 H41B 111.6 . . ?
C40 C41 O6 101.0(6) . . ?
H41A C41 H41B 109.4 . . ?
O6 C41 H41A 111.6 . . ?
O6 C41 H41B 111.6 . . ?
C39 O5 Na1 112.0(7) . . ?
C39 O5 C40 117.6(5) . . ?
C40 O5 Na1 109.5(4) . . ?
C42A O6A Na1 112.3(9) . . ?
C42A O6A C41A 131.8(10) . . ?
C41A O6A Na1 109.1(6) . . ?
C41 O6 Na1 108.6(8) . . ?
C42 O6 Na1 114.4(12) . . ?
C42 O6 C41 89.7(8) . . ?
O6A C41A H41C 111.8 . . ?
O6A C41A H41D 111.8 . . ?
O6A C41A C40A 100.1(6) . . ?
H41C C41A H41D 109.5 . . ?
C40A C41A H41C 111.8 . . ?
C40A C41A H41D 111.8 . . ?
O5A C40A C41A 108.2(4) . . ?
O5A C40A H40C 110.1 . . ?
O5A C40A H40D 110.1 . . ?
C41A C40A H40C 110.1 . . ?
C41A C40A H40D 110.1 . . ?
H40C C40A H40D 108.4 . . ?
H61D C61 H61E 109.5 . . ?
H61D C61 H61F 109.5 . . ?
H61E C61 H61F 109.5 . . ?
C60 C61 H61D 109.5 . . ?
C60 C61 H61E 109.5 . . ?
C60 C61 H61F 109.5 . . ?
H62D C62 H62E 109.5 . . ?
H62D C62 H62F 109.5 . . ?
H62E C62 H62F 109.5 . . ?
C60 C62 H62D 109.5 . . ?
C60 C62 H62E 109.5 . . ?
C60 C62 H62F 109.5 . . ?
C56 C60A H60A 107.6 . . ?
C61A C60A C56 112.6(4) . . ?
C61A C60A H60A 107.6 . . ?
C62A C60A C56 110.4(4) . . ?
C62A C60A C61A 110.8(5) . . ?
C62A C60A H60A 107.6 . . ?
C56 C60 H60 107.0 . . ?
C61 C60 C56 113.2(9) . . ?
C61 C60 H60 107.0 . . ?
C62 C60 C56 111.6(8) . . ?
C62 C60 C61 110.6(9) . . ?
C62 C60 H60 107.0 . . ?
C78 O9 Na2 119.1(3) . . ?
C78 O9 C79 114.3(3) . . ?
C79 O9 Na2 108.5(3) . . ?
C77 O8 Na2 114.5(2) . . ?
C77 O8 C76 111.8(4) . . ?
C76 O8 Na2 112.3(3) . . ?
C75 O7 Na2 122.4(2) . . ?
C86 O7 Na2 117.1(2) . . ?
C86 O7 C75 113.8(3) . . ?
Na2 O11 Na2 110.82(9) 2_666 . ?
C83 O11 Na2 109.4(2) . . ?
C83 O11 C82 113.6(3) . . ?
C82 O11 Na2 102.0(2) . . ?
C85 O12 Na2 107.5(2) . . ?
C84 O12 Na2 108.9(3) . . ?
C84 O12 C85 113.1(3) . . ?
O11 C83 H83A 108.6 . . ?
O11 C83 H83B 108.6 . . ?
O11 C83 C84 114.8(3) . . ?
H83A C83 H83B 107.5 . . ?
C84 C83 H83A 108.6 . . ?
C84 C83 H83B 108.6 . . ?
O9 C78 H78A 110.5 . . ?
O9 C78 H78B 110.5 . . ?
O9 C78 C77 106.1(3) . . ?
H78A C78 H78B 108.7 . . ?
C77 C78 H78A 110.5 . . ?
C77 C78 H78B 110.5 . . ?
O9 C79 H79A 109.8 . . ?
O9 C79 H79B 109.8 . . ?
O9 C79 C80 109.4(3) . . ?
H79A C79 H79B 108.2 . . ?
C80 C79 H79A 109.8 . . ?
C80 C79 H79B 109.8 . . ?
H81A C81 H81B 107.9 . . ?
C82 C81 H81A 109.1 . . ?
C82 C81 H81B 109.1 . . ?
O10 C81 H81A 109.1 . . ?
O10 C81 H81B 109.1 . . ?
O10 C81 C82 112.4(3) . . ?
O8 C77 C78 112.3(3) . . ?
O8 C77 H77A 109.1 . . ?
O8 C77 H77B 109.1 . . ?
C78 C77 H77A 109.1 . . ?
C78 C77 H77B 109.1 . . ?
H77A C77 H77B 107.9 . . ?
O12 C85 H85A 109.6 . . ?
O12 C85 H85B 109.6 . . ?
O12 C85 C86 110.5(3) . . ?
H85A C85 H85B 108.1 . . ?
C86 C85 H85A 109.6 . . ?
C86 C85 H85B 109.6 . . ?
O8 C76 H76A 110.1 . . ?
O8 C76 H76B 110.1 . . ?
O8 C76 C75 107.8(3) . . ?
H76A C76 H76B 108.5 . . ?
C75 C76 H76A 110.1 . . ?
C75 C76 H76B 110.1 . . ?
O7 C75 C76 106.6(3) . . ?
O7 C75 H75A 110.4 . . ?
O7 C75 H75B 110.4 . . ?
C76 C75 H75A 110.4 . . ?
C76 C75 H75B 110.4 . . ?
H75A C75 H75B 108.6 . . ?
O7 C86 C85 110.9(3) . . ?
O7 C86 H86A 109.5 . . ?
O7 C86 H86B 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 108.0 . . ?
O12 C84 C83 108.4(3) . . ?
O12 C84 H84A 110.0 . . ?
O12 C84 H84B 110.0 . . ?
C83 C84 H84A 110.0 . . ?
C83 C84 H84B 110.0 . . ?
H84A C84 H84B 108.4 . . ?
O11 C82 C81 109.4(3) . . ?
O11 C82 H82A 109.8 . . ?
O11 C82 H82B 109.8 . . ?
C81 C82 H82A 109.8 . . ?
C81 C82 H82B 109.8 . . ?
H82A C82 H82B 108.2 . . ?
C81 O10 Na2 118.1(3) . . ?
C80 O10 Na2 121.3(3) . . ?
C80 O10 C81 114.9(4) . . ?
C79 C80 H80A 107.6 . . ?
C79 C80 H80B 107.6 . . ?
O10 C80 C79 118.7(4) . . ?
O10 C80 H80A 107.6 . . ?
O10 C80 H80B 107.6 . . ?
H80A C80 H80B 107.1 . . ?
C82A O14 Na2 108.7(3) 2_666 . ?
C82A O14 C83A 115.4(3) 2_666 2_666 ?
C83A O14 Na2 116.7(2) 2_666 . ?
C81A O7A Na2 115.1(3) . . ?
C81A O7A C80A 109.9(4) . . ?
C80A O7A Na2 107.5(3) . . ?
C77A O3A Na2 106.9(3) . . ?
C76A O3A Na2 118.7(3) . . ?
C76A O3A C77A 118.0(5) . . ?
C79A O2A Na2 121.4(3) . . ?
C79A O2A C78A 121.8(5) . . ?
C78A O2A Na2 116.3(3) . . ?
O3A C77A H77C 109.5 . . ?
O3A C77A H77D 109.5 . . ?
H77C C77A H77D 108.1 . . ?
C78A C77A O3A 110.6(4) . . ?
C78A C77A H77C 109.5 . . ?
C78A C77A H77D 109.5 . . ?
O2A C79A H79C 106.5 . . ?
O2A C79A H79D 106.5 . . ?
O2A C79A C80A 123.5(4) . . ?
H79C C79A H79D 106.5 . . ?
C80A C79A H79C 106.5 . . ?
C80A C79A H79D 106.5 . . ?
O14 C82A H82C 107.8 2_666 . ?
O14 C82A H82D 107.8 2_666 . ?
O14 C82A C81A 118.1(4) 2_666 . ?
H82C C82A H82D 107.1 . . ?
C81A C82A H82C 107.8 . . ?
C81A C82A H82D 107.8 . . ?
O7A C81A C82A 103.5(4) . . ?
O7A C81A H81C 111.1 . . ?
O7A C81A H81D 111.1 . . ?
C82A C81A H81C 111.1 . . ?
C82A C81A H81D 111.1 . . ?
H81C C81A H81D 109.0 . . ?
O7A C80A H80C 110.1 . . ?
O7A C80A H80D 110.1 . . ?
C79A C80A O7A 108.0(4) . . ?
C79A C80A H80C 110.1 . . ?
C79A C80A H80D 110.1 . . ?
H80C C80A H80D 108.4 . . ?
O2A C78A H78C 107.9 . . ?
O2A C78A H78D 107.9 . . ?
C77A C78A O2A 117.8(5) . . ?
C77A C78A H78C 107.9 . . ?
C77A C78A H78D 107.9 . . ?
H78C C78A H78D 107.2 . . ?
O3A C76A H76C 109.1 . . ?
O3A C76A H76D 109.1 . . ?
O3A C76A C75A 112.5(4) . . ?
H76C C76A H76D 107.8 . . ?
C75A C76A H76C 109.1 . . ?
C75A C76A H76D 109.1 . . ?
C85A O13 Na2 114.7(2) . . ?
C84A O13 Na2 127.3(2) . . ?
C84A O13 C85A 113.2(3) . . ?
O13 C85A H85C 109.1 . . ?
O13 C85A H85D 109.1 . . ?
O13 C85A C86A 112.4(3) . . ?
H85C C85A H85D 107.9 . . ?
C86A C85A H85C 109.1 . . ?
C86A C85A H85D 109.1 . . ?
C76A C75A H75C 110.6 . . ?
C76A C75A H75D 110.6 . . ?
H75C C75A H75D 108.8 . . ?
O1A C75A C76A 105.5(4) . . ?
O1A C75A H75C 110.6 . . ?
O1A C75A H75D 110.6 . . ?
C75A O1A Na2 115.4(3) . . ?
C75A O1A C86A 111.3(4) . . ?
C86A O1A Na2 107.6(3) . . ?
C85A C86A H86C 109.4 . . ?
C85A C86A H86D 109.4 . . ?
O1A C86A C85A 111.1(4) . . ?
O1A C86A H86C 109.4 . . ?
O1A C86A H86D 109.4 . . ?
H86C C86A H86D 108.0 . . ?
O13 C84A H84C 109.5 . . ?
O13 C84A H84D 109.5 . . ?
H84C C84A H84D 108.1 . . ?
C83A C84A O13 110.6(4) . . ?
C83A C84A H84C 109.5 . . ?
C83A C84A H84D 109.5 . . ?
O14 C83A H83C 109.5 2_666 . ?
O14 C83A H83D 109.5 2_666 . ?
C84A C83A H83C 109.5 . . ?
C84A C83A H83D 109.5 . . ?
H83C C83A H83D 108.1 . . ?
C38 C39A H39C 110.4 . . ?
C38 C39A H39D 110.4 . . ?
O5A C39A C38 106.7(4) . . ?
O5A C39A H39C 110.4 . . ?
O5A C39A H39D 110.4 . . ?
H39C C39A H39D 108.6 . . ?
C43 C42 H42C 110.3 . . ?
C43 C42 H42D 110.3 . . ?
O6 C42 C43 107.2(9) . . ?
O6 C42 H42C 110.3 . . ?
O6 C42 H42D 110.3 . . ?
H42C C42 H42D 108.5 . . ?

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
P1 C2 C7 C8 2.2(2) . . . . ?
P1 C2 C7 C6 -179.96(13) . . . . ?
Na1 O3 C36 C37 -45.1(2) . . . . ?
Na1 O3 C35 C34 23.1(2) . . . . ?
Na1 O4 C37 C36 -45.9(2) . . . . ?
Na1 O4 C38 C39 35.1(5) . . . . ?
Na1 O4 C38 C39A 50.6(4) . . . . ?
Na1 O2 C34 C35 61.6(2) . . . . ?
Na1 O2 C33 C32 58.5(3) . . . . ?
Na1 O1 C43 C42A -40.7(5) . . . . ?
Na1 O1 C43 C42 -28.3(6) . . . . ?
Na1 O1 C32 C33 35.5(3) . . . . ?
Na1 O5A C40A C41A -22.5(6) . . . . ?
Na1 O5A C39A C38 41.3(11) . . . . ?
Na1 O6A C41A C40A -74.3(6) . . . . ?
Na1 O6 C42 C43 -55.7(13) . . . . ?
O3 C36 C37 O4 58.0(2) . . . . ?
O3 C35 C34 O2 -55.2(3) . . . . ?
O4 C38 C39 O5 -65.1(12) . . . . ?
O4 C38 C39A O5A -59.8(10) . . . . ?
O2 C33 C32 O1 -61.4(3) . . . . ?
O1 C43 C42 O6 54.5(13) . . . . ?
C50 C51 C56 C55 176.24(16) . . . . ?
C50 C51 C56 C60A -8.3(4) . . . . ?
C50 C51 C56 C60 5.1(6) . . . . ?
C50 C51 C52 C53 -175.34(16) . . . . ?
C50 C51 C52 C57 3.3(2) . . . . ?
C50 C49 C48 C47 0.0(3) . . . . ?
C3 C2 C7 C8 -176.74(15) . . . . ?
C3 C2 C7 C6 1.1(2) . . . . ?
C3 C20 C25 C24 178.75(16) . . . . ?
C3 C20 C25 C29 -1.9(3) . . . . ?
C3 C20 C21 C26 0.4(3) . . . . ?
C3 C20 C21 C22 -178.73(17) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C46 C63 C64 C69 -7.2(3) . . . . ?
C46 C63 C64 C65 171.39(18) . . . . ?
C46 C63 C68 C67 -170.72(19) . . . . ?
C46 C63 C68 C72 7.8(3) . . . . ?
C46 C47 C48 C49 -0.2(3) . . . . ?
C2 P1 C1 N1 -177.1(8) . . . . ?
C2 C3 C20 C25 96.9(2) . . . . ?
C2 C3 C20 C21 -85.0(2) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C2 C7 C8 C9 -88.5(2) . . . . ?
C2 C7 C8 C13 96.5(2) . . . . ?
C2 C7 C6 C5 -0.6(3) . . . . ?
C45 P2 C44 N2 -171.8(7) . . . . ?
C45 C50 C51 C56 102.2(2) . . . . ?
C45 C50 C51 C52 -81.7(2) . . . . ?
C45 C50 C49 C48 -0.3(3) . . . . ?
C45 C46 C63 C64 96.6(2) . . . . ?
C45 C46 C63 C68 -89.0(2) . . . . ?
C45 C46 C47 C48 0.6(3) . . . . ?
C51 C50 C45 P2 5.2(3) . . . . ?
C51 C50 C45 C46 -177.68(15) . . . . ?
C51 C50 C49 C48 178.17(18) . . . . ?
C51 C56 C55 C54 -0.9(3) . . . . ?
C51 C56 C60A C61A 138.7(5) . . . . ?
C51 C56 C60A C62A -96.8(6) . . . . ?
C51 C56 C60 C61 118.2(11) . . . . ?
C51 C56 C60 C62 -116.2(11) . . . . ?
C51 C52 C53 C54 -0.9(3) . . . . ?
C51 C52 C57 C59 131.6(2) . . . . ?
C51 C52 C57 C58 -104.0(3) . . . . ?
C56 C51 C52 C53 0.7(3) . . . . ?
C56 C51 C52 C57 179.31(16) . . . . ?
C56 C55 C54 C53 0.7(3) . . . . ?
C20 C3 C2 P1 -0.5(2) . . . . ?
C20 C3 C2 C7 178.26(15) . . . . ?
C20 C3 C4 C5 -179.42(16) . . . . ?
C20 C25 C24 C23 -0.2(3) . . . . ?
C20 C25 C29 C31 -116.5(2) . . . . ?
C20 C25 C29 C30 119.5(2) . . . . ?
C20 C21 C26 C27 -113.1(2) . . . . ?
C20 C21 C26 C28 121.1(2) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C7 C8 C9 C10 -173.78(17) . . . . ?
C7 C8 C9 C14 4.4(3) . . . . ?
C7 C8 C13 C12 173.22(17) . . . . ?
C7 C8 C13 C17 -5.2(3) . . . . ?
C4 C3 C2 P1 -179.21(13) . . . . ?
C4 C3 C2 C7 -0.5(2) . . . . ?
C4 C3 C20 C25 -84.4(2) . . . . ?
C4 C3 C20 C21 93.7(2) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C49 C50 C45 P2 -176.39(14) . . . . ?
C49 C50 C45 C46 0.7(2) . . . . ?
C49 C50 C51 C56 -76.2(2) . . . . ?
C49 C50 C51 C52 99.9(2) . . . . ?
C8 C7 C6 C5 177.31(16) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C8 C9 C14 C15 128.3(2) . . . . ?
C8 C9 C14 C16 -106.3(2) . . . . ?
C8 C13 C12 C11 0.6(3) . . . . ?
C8 C13 C17 C19 117.3(2) . . . . ?
C8 C13 C17 C18 -118.1(2) . . . . ?
C25 C20 C21 C26 178.48(17) . . . . ?
C25 C20 C21 C22 -0.7(3) . . . . ?
C25 C24 C23 C22 -0.3(3) . . . . ?
C6 C7 C8 C9 93.6(2) . . . . ?
C6 C7 C8 C13 -81.4(2) . . . . ?
C21 C20 C25 C24 0.7(3) . . . . ?
C21 C20 C25 C29 180.00(17) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C63 C46 C45 P2 -3.6(2) . . . . ?
C63 C46 C45 C50 178.78(16) . . . . ?
C63 C46 C47 C48 -179.06(18) . . . . ?
C63 C64 C69 C70 99.7(2) . . . . ?
C63 C64 C69 C71 -136.2(2) . . . . ?
C63 C64 C65 C66 0.3(3) . . . . ?
C63 C68 C67 C66 -1.7(3) . . . . ?
C63 C68 C72 C74 121.8(2) . . . . ?
C63 C68 C72 C73 -113.8(2) . . . . ?
C47 C46 C45 P2 176.79(14) . . . . ?
C47 C46 C45 C50 -0.8(2) . . . . ?
C47 C46 C63 C64 -83.8(2) . . . . ?
C47 C46 C63 C68 90.7(2) . . . . ?
C44 P2 C45 C50 -8.94(18) . . . . ?
C44 P2 C45 C46 173.87(12) . . . . ?
C52 C51 C56 C55 0.2(2) . . . . ?
C52 C51 C56 C60A 175.6(4) . . . . ?
C52 C51 C56 C60 -170.9(5) . . . . ?
C52 C53 C54 C55 0.2(3) . . . . ?
C55 C56 C60A C61A -45.9(5) . . . . ?
C55 C56 C60A C62A 78.6(5) . . . . ?
C55 C56 C60 C61 -52.9(13) . . . . ?
C55 C56 C60 C62 72.7(11) . . . . ?
C9 C8 C13 C12 -1.8(3) . . . . ?
C9 C8 C13 C17 179.83(19) . . . . ?
C9 C10 C11 C12 -1.8(3) . . . . ?
C1 P1 C2 C3 -7.70(18) . . . . ?
C1 P1 C2 C7 173.53(12) . . . . ?
C64 C63 C68 C67 3.6(3) . . . . ?
C64 C63 C68 C72 -177.80(19) . . . . ?
C13 C8 C9 C10 1.2(3) . . . . ?
C13 C8 C9 C14 179.32(19) . . . . ?
C26 C21 C22 C23 -179.0(2) . . . . ?
C53 C52 C57 C59 -49.8(3) . . . . ?
C53 C52 C57 C58 74.6(3) . . . . ?
C24 C25 C29 C31 62.8(3) . . . . ?
C24 C25 C29 C30 -61.2(3) . . . . ?
C29 C25 C24 C23 -179.52(19) . . . . ?
C10 C9 C14 C15 -53.6(3) . . . . ?
C10 C9 C14 C16 71.9(3) . . . . ?
C10 C11 C12 C13 1.1(3) . . . . ?
C22 C21 C26 C27 66.0(3) . . . . ?
C22 C21 C26 C28 -59.7(3) . . . . ?
C12 C13 C17 C19 -61.0(3) . . . . ?
C12 C13 C17 C18 63.5(3) . . . . ?
C57 C52 C53 C54 -179.5(2) . . . . ?
C68 C63 C64 C69 178.38(19) . . . . ?
C68 C63 C64 C65 -3.0(3) . . . . ?
C14 C9 C10 C11 -177.5(2) . . . . ?
C69 C64 C65 C66 179.0(2) . . . . ?
C36 O3 C35 C34 167.14(19) . . . . ?
C17 C13 C12 C11 179.1(2) . . . . ?
C65 C64 C69 C70 -78.9(3) . . . . ?
C65 C64 C69 C71 45.2(3) . . . . ?
C65 C66 C67 C68 -0.9(4) . . . . ?
C67 C68 C72 C74 -59.7(3) . . . . ?
C67 C68 C72 C73 64.8(3) . . . . ?
C67 C66 C65 C64 1.6(4) . . . . ?
C72 C68 C67 C66 179.7(2) . . . . ?
C35 O3 C36 C37 170.80(19) . . . . ?
C34 O2 C33 C32 -173.7(2) . . . . ?
C37 O4 C38 C39 172.0(4) . . . . ?
C37 O4 C38 C39A -172.5(4) . . . . ?
C38 O4 C37 C36 179.61(19) . . . . ?
C38 C39 O5 Na1 63.1(12) . . . . ?
C38 C39 O5 C40 -168.7(8) . . . . ?
C42A O6A C41A C40A 73.7(14) . . . . ?
C33 O2 C34 C35 -66.4(3) . . . . ?
C43 O1 C32 C33 174.0(2) . . . . ?
C43 C42A O6A Na1 -57.9(10) . . . . ?
C43 C42A O6A C41A 154.8(11) . . . . ?
C32 O1 C43 C42A -179.3(4) . . . . ?
C32 O1 C43 C42 -166.9(6) . . . . ?
Na2 N2 C44 P2 16.4(9) . . . . ?
Na2 O9 C78 C77 -60.1(5) . . . . ?
Na2 O9 C79 C80 41.4(4) . . . . ?
Na2 O8 C77 C78 -31.2(5) . . . . ?
Na2 O8 C76 C75 -49.2(4) . . . . ?
Na2 O7 C75 C76 -50.3(5) . . . . ?
Na2 O7 C86 C85 15.8(5) . . . . ?
Na2 O11 C83 C84 -31.8(4) . . . . ?
Na2 O11 C83 C84 -152.3(3) 2_666 . . . ?
Na2 O11 C82 C81 65.5(3) 2_666 . . . ?
Na2 O11 C82 C81 -53.6(3) . . . . ?
Na2 O12 C85 C86 63.7(4) . . . . ?
Na2 O12 C84 C83 -60.8(4) . . . . ?
Na2 O10 C80 C79 22.9(6) . . . . ?
Na2 O7A C81A C82A 64.6(4) . . . . ?
Na2 O7A C80A C79A -44.1(4) . . . . ?
Na2 O3A C77A C78A 43.1(6) . . . . ?
Na2 O3A C76A C75A 27.6(6) . . . . ?
Na2 O2A C79A C80A 3.6(8) . . . . ?
Na2 O2A C78A C77A 35.4(9) . . . . ?
Na2 O13 C85A C86A -18.0(5) . . . . ?
Na2 O13 C84A C83A 42.1(6) . . . . ?
Na2 O1A C86A C85A -59.1(5) . . . . ?
C40 C41 O6 Na1 43.0(7) . . . . ?
C40 C41 O6 C42 158.7(10) . . . . ?
C41 C40 O5 Na1 61.3(6) . . . . ?
C41 C40 O5 C39 -68.1(11) . . . . ?
C41 O6 C42 C43 -166.0(11) . . . . ?
O5 C40 C41 O6 -70.9(9) . . . . ?
O6A C42A C43 O1 64.4(10) . . . . ?
O6A C41A C40A O5A 61.0(7) . . . . ?
C40A O5A C39A C38 -173.1(6) . . . . ?
C60A C56 C55 C54 -176.4(4) . . . . ?
C60 C56 C55 C54 170.6(5) . . . . ?
O9 C78 C77 O8 57.5(6) . . . . ?
O9 C79 C80 O10 -45.6(6) . . . . ?
O8 C76 C75 O7 63.9(6) . . . . ?
O11 C83 C84 O12 65.1(5) . . . . ?
O12 C85 C86 O7 -53.8(6) . . . . ?
C83 O11 C82 C81 -171.3(3) . . . . ?
C78 O9 C79 C80 177.0(4) . . . . ?
C79 O9 C78 C77 169.3(4) . . . . ?
C81 O10 C80 C79 175.8(4) . . . . ?
C77 O8 C76 C75 -179.5(4) . . . . ?
C85 O12 C84 C83 179.8(4) . . . . ?
C76 O8 C77 C78 98.0(5) . . . . ?
C75 O7 C86 C85 167.8(4) . . . . ?
C86 O7 C75 C76 159.4(4) . . . . ?
C84 O12 C85 C86 -176.1(4) . . . . ?
C82 O11 C83 C84 81.5(5) . . . . ?
C82 C81 O10 Na2 -35.6(5) . . . . ?
C82 C81 O10 C80 170.7(4) . . . . ?
O10 C81 C82 O11 64.5(5) . . . . ?
O14 C82A C81A O7A -66.1(5) 2_666 . . . ?
O3A C77A C78A O2A -54.1(9) . . . . ?
O3A C76A C75A O1A -53.0(7) . . . . ?
O2A C79A C80A O7A 31.1(7) . . . . ?
C77A O3A C76A C75A -104.3(6) . . . . ?
C79A O2A C78A C77A -152.5(6) . . . . ?
C81A O7A C80A C79A -170.1(4) . . . . ?
C80A O7A C81A C82A -173.9(4) . . . . ?
C78A O2A C79A C80A -168.1(7) . . . . ?
C76A O3A C77A C78A -179.9(6) . . . . ?
C76A C75A O1A Na2 51.9(5) . . . . ?
C76A C75A O1A C86A 174.8(5) . . . . ?
O13 C85A C86A O1A 52.2(7) . . . . ?
O13 C84A C83A O14 -64.0(5) . . . 2_666 ?
C85A O13 C84A C83A -164.2(4) . . . . ?
C75A O1A C86A C85A 173.6(5) . . . . ?
C84A O13 C85A C86A -175.1(5) . . . . ?
C39A O5A C40A C41A -168.8(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.853 -0.671 -0.590 1288.4 310.9 ?
2 0.000 0.000 0.500 11.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_KS1613_DippTerPCN_Na_15_c_5_cmpd4
_database_code_depnum_ccdc_archive 'CCDC 2401212'
loop_
_audit_author_name
_audit_author_address
'Christian Hering-Junghans'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2024-11-07 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H57 N Na O5, 0.5 (C7 H8)'
_chemical_formula_sum            'C44.50 H61 N Na O5 P'
_chemical_formula_weight         743.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_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                   14.468(3)
_cell_length_b                   17.705(4)
_cell_length_c                   18.868(4)
_cell_angle_alpha                70.73(3)
_cell_angle_beta                 77.25(3)
_cell_angle_gamma                75.49(3)
_cell_volume                     4366.4(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    42801
_cell_measurement_theta_min      1.73
_cell_measurement_theta_max      29.55

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             1604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.115
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   'LANA (Stoe & Cie, 2012)'
_exptl_absorpt_special_details   ?

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50613
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.728
_diffrn_reflns_theta_max         29.323
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             23409
_reflns_number_gt                13837
_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       'X-AREA (Stoe & Cie, 2012)'
_computing_cell_refinement       X-AREA
_computing_data_reduction        X-AREA
_computing_structure_solution    'SHELXT-2019/1 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ORTEP-3v2020.1 (Farrugia, 2020)'
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine. The C13-15 iPr-group was found
 to be disordered and was split in two parts, the occupancy of each part was
 allowed to refine freely. Part of one of the 15-c-5 molecules was found to
 be disordered and was split in two parts and the occupancy of each part was
 allowed to refine freely.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0924P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23409
_refine_ls_number_parameters     1078
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1581
_refine_ls_wR_factor_gt          0.1384
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
P1 P 0.67994(3) 0.24795(3) 0.01025(3) 0.04838(11) Uani 1 1 d . . . . .
Na1 Na 0.61465(5) 0.44637(4) 0.17229(4) 0.04910(16) Uani 1 1 d . . . . .
N1 N 0.66540(10) 0.36099(11) 0.09482(11) 0.0642(4) Uani 1 1 d . . . . .
O3 O 0.72655(9) 0.46076(8) 0.24243(8) 0.0590(3) Uani 1 1 d . . . . .
O4 O 0.57412(8) 0.38240(8) 0.30392(7) 0.0568(3) Uani 1 1 d . . . . .
O5 O 0.45463(9) 0.40533(8) 0.20437(8) 0.0594(3) Uani 1 1 d . . . . .
C1 C 0.80329(10) 0.19685(9) -0.01182(8) 0.0384(3) Uani 1 1 d . . . . .
C2 C 0.81372(11) 0.14890(9) -0.06135(9) 0.0397(3) Uani 1 1 d . . . . .
C3 C 0.90279(12) 0.10304(10) -0.08160(9) 0.0455(4) Uani 1 1 d . . . . .
H3 H 0.907791 0.070583 -0.114056 0.055 Uiso 1 1 calc R U . . .
C4 C 0.98433(12) 0.10393(11) -0.05522(10) 0.0488(4) Uani 1 1 d . . . . .
H4 H 1.045287 0.072966 -0.069630 0.059 Uiso 1 1 calc R U . . .
C5 C 0.97510(11) 0.15064(10) -0.00768(10) 0.0457(4) Uani 1 1 d . . . . .
H5 H 1.031108 0.151967 0.010005 0.055 Uiso 1 1 calc R U . . .
C6 C 0.88698(10) 0.19612(9) 0.01564(9) 0.0388(3) Uani 1 1 d . . . . .
C7 C 0.72761(11) 0.14575(10) -0.09150(9) 0.0419(3) Uani 1 1 d . . . . .
C8 C 0.70698(13) 0.19769(10) -0.16255(10) 0.0482(4) Uani 1 1 d . . . . .
C9 C 0.62669(14) 0.19233(11) -0.18878(11) 0.0572(5) Uani 1 1 d . . . . .
H9 H 0.612319 0.226633 -0.237243 0.069 Uiso 1 1 calc R U . . .
C10 C 0.56799(14) 0.13824(12) -0.14565(12) 0.0598(5) Uani 1 1 d . . . . .
H10 H 0.513379 0.135562 -0.164283 0.072 Uiso 1 1 calc R U . . .
C11 C 0.58818(13) 0.08819(12) -0.07585(11) 0.0569(4) Uani 1 1 d . . . . .
H11 H 0.547244 0.050915 -0.046530 0.068 Uiso 1 1 calc R U . . .
C12 C 0.66709(12) 0.09089(10) -0.04723(9) 0.0461(4) Uani 1 1 d . . . . .
C13A C 0.7728(3) 0.25807(18) -0.21052(19) 0.0576(11) Uani 0.885(9) 1 d D U P A
1
H13A H 0.808148 0.268294 -0.175668 0.069 Uiso 0.885(9) 1 calc R U P A 1
C14A C 0.7127(3) 0.34036(19) -0.2513(3) 0.0913(12) Uani 0.885(9) 1 d D U P A 1
H14A H 0.754557 0.380604 -0.274661 0.137 Uiso 0.885(9) 1 calc R U P A 1
H14B H 0.660958 0.359564 -0.214317 0.137 Uiso 0.885(9) 1 calc R U P A 1
H14C H 0.684412 0.333043 -0.290654 0.137 Uiso 0.885(9) 1 calc R U P A 1
C15A C 0.8464(3) 0.2239(3) -0.2679(2) 0.0831(11) Uani 0.885(9) 1 d D U P A 1
H15A H 0.883904 0.171580 -0.241691 0.125 Uiso 0.885(9) 1 calc R U P A 1
H15B H 0.889821 0.262139 -0.295277 0.125 Uiso 0.885(9) 1 calc R U P A 1
H15C H 0.813249 0.215587 -0.303997 0.125 Uiso 0.885(9) 1 calc R U P A 1
C13B C 0.748(2) 0.2617(16) -0.2062(12) 0.073(10) Uani 0.115(9) 1 d D U P A 2
H13B H 0.804860 0.254316 -0.181084 0.087 Uiso 0.115(9) 1 calc R U P A 2
C14B C 0.797(3) 0.2581(13) -0.2888(14) 0.086(10) Uani 0.115(9) 1 d D U P A 2
H14D H 0.811474 0.201444 -0.290258 0.129 Uiso 0.115(9) 1 calc R U P A 2
H14E H 0.856500 0.279482 -0.302469 0.129 Uiso 0.115(9) 1 calc R U P A 2
H14F H 0.752380 0.291105 -0.324968 0.129 Uiso 0.115(9) 1 calc R U P A 2
C15B C 0.703(2) 0.3513(13) -0.2156(18) 0.0831(11) Uani 0.115(9) 1 d D U P A 2
H15D H 0.637762 0.362496 -0.229037 0.125 Uiso 0.115(9) 1 calc R U P A 2
H15E H 0.742709 0.385455 -0.255942 0.125 Uiso 0.115(9) 1 calc R U P A 2
H15F H 0.697959 0.363538 -0.167784 0.125 Uiso 0.115(9) 1 calc R U P A 2
C16 C 0.68746(13) 0.03460(11) 0.03085(9) 0.0501(4) Uani 1 1 d . . . . .
H16 H 0.736749 0.054593 0.046054 0.060 Uiso 1 1 calc R U . . .
C17 C 0.73034(19) -0.05231(13) 0.02833(12) 0.0765(6) Uani 1 1 d . . . . .
H17A H 0.683412 -0.073952 0.014006 0.115 Uiso 1 1 calc R U . . .
H17B H 0.746005 -0.086300 0.078512 0.115 Uiso 1 1 calc R U . . .
H17C H 0.789231 -0.052702 -0.009147 0.115 Uiso 1 1 calc R U . . .
C18 C 0.59816(15) 0.03708(14) 0.09084(11) 0.0660(5) Uani 1 1 d . . . . .
H18A H 0.551436 0.011423 0.081126 0.099 Uiso 1 1 calc R U . . .
H18B H 0.569035 0.093889 0.088853 0.099 Uiso 1 1 calc R U . . .
H18C H 0.616450 0.007529 0.141203 0.099 Uiso 1 1 calc R U . . .
C19 C 0.88496(10) 0.24216(9) 0.06980(9) 0.0395(3) Uani 1 1 d . . . . .
C20 C 0.90727(11) 0.32056(10) 0.04217(10) 0.0467(4) Uani 1 1 d . . . . .
C21 C 0.91218(13) 0.35903(11) 0.09424(12) 0.0557(4) Uani 1 1 d . . . . .
H21 H 0.928799 0.411454 0.076292 0.067 Uiso 1 1 calc R U . . .
C22 C 0.89349(13) 0.32284(12) 0.17120(12) 0.0577(5) Uani 1 1 d . . . . .
H22 H 0.897470 0.350101 0.205845 0.069 Uiso 1 1 calc R U . . .
C23 C 0.86893(12) 0.24675(12) 0.19797(10) 0.0517(4) Uani 1 1 d . . . . .
H23 H 0.855329 0.222324 0.251176 0.062 Uiso 1 1 calc R U . . .
C24 C 0.86377(10) 0.20524(10) 0.14822(9) 0.0431(3) Uani 1 1 d . . . . .
C25 C 0.92112(14) 0.36387(11) -0.04184(11) 0.0582(5) Uani 1 1 d . . . . .
H25 H 0.902773 0.330618 -0.068398 0.070 Uiso 1 1 calc R U . . .
C26 C 1.02622(16) 0.37047(16) -0.07187(14) 0.0817(7) Uani 1 1 d . . . . .
H26A H 1.046584 0.401686 -0.045759 0.123 Uiso 1 1 calc R U . . .
H26B H 1.033257 0.398263 -0.126547 0.123 Uiso 1 1 calc R U . . .
H26C H 1.066550 0.315731 -0.062677 0.123 Uiso 1 1 calc R U . . .
C27 C 0.85591(18) 0.44909(15) -0.06103(15) 0.0903(8) Uani 1 1 d . . . . .
H27A H 0.789231 0.444840 -0.037291 0.135 Uiso 1 1 calc R U . . .
H27B H 0.858628 0.471290 -0.116235 0.135 Uiso 1 1 calc R U . . .
H27C H 0.878413 0.485333 -0.041779 0.135 Uiso 1 1 calc R U . . .
C28 C 0.83459(12) 0.12268(11) 0.17856(10) 0.0496(4) Uani 1 1 d . . . . .
H28 H 0.811701 0.113327 0.136421 0.060 Uiso 1 1 calc R U . . .
C29 C 0.91999(15) 0.05477(12) 0.20083(14) 0.0724(6) Uani 1 1 d . . . . .
H29A H 0.970266 0.055052 0.156458 0.109 Uiso 1 1 calc R U . . .
H29B H 0.899040 0.002192 0.219544 0.109 Uiso 1 1 calc R U . . .
H29C H 0.945837 0.063199 0.240887 0.109 Uiso 1 1 calc R U . . .
C30 C 0.75126(14) 0.11878(14) 0.24460(12) 0.0663(5) Uani 1 1 d . . . . .
H30A H 0.773725 0.120719 0.289201 0.099 Uiso 1 1 calc R U . . .
H30B H 0.728023 0.067875 0.256580 0.099 Uiso 1 1 calc R U . . .
H30C H 0.698576 0.165256 0.230386 0.099 Uiso 1 1 calc R U . . .
C31 C 0.68353(11) 0.31279(10) 0.06204(10) 0.0463(4) Uani 1 1 d . . . . .
O1A O 0.48487(16) 0.56381(16) 0.13927(16) 0.0534(6) Uani 0.667(4) 1 d D U P B 1
O2A O 0.6740(3) 0.5783(3) 0.1107(2) 0.0465(10) Uani 0.667(4) 1 d D U P B 1
C32A C 0.5158(2) 0.6350(2) 0.08921(19) 0.0633(10) Uani 0.667(4) 1 d D . P B 1
H32A H 0.462687 0.682899 0.088143 0.076 Uiso 0.667(4) 1 calc R U P B 1
H32B H 0.535651 0.629646 0.037119 0.076 Uiso 0.667(4) 1 calc R U P B 1
C33A C 0.5997(2) 0.64527(18) 0.1175(2) 0.0551(8) Uani 0.667(4) 1 d D . P B 1
H33A H 0.620610 0.697060 0.086565 0.066 Uiso 0.667(4) 1 calc R U P B 1
H33B H 0.581853 0.645754 0.171111 0.066 Uiso 0.667(4) 1 calc R U P B 1
C34A C 0.7580(2) 0.5750(2) 0.1418(2) 0.0628(9) Uani 0.667(4) 1 d D . P B 1
H34A H 0.814716 0.541825 0.118528 0.075 Uiso 0.667(4) 1 calc R U P B 1
H34B H 0.770712 0.630776 0.128436 0.075 Uiso 0.667(4) 1 calc R U P B 1
C35A C 0.7468(7) 0.5405(7) 0.2232(6) 0.0658(19) Uani 0.667(4) 1 d D U P B 1
H35A H 0.806844 0.537534 0.241850 0.079 Uiso 0.667(4) 1 calc R U P B 1
H35B H 0.693328 0.575338 0.247431 0.079 Uiso 0.667(4) 1 calc R U P B 1
C40A C 0.3763(5) 0.4745(3) 0.1781(4) 0.0605(14) Uani 0.667(4) 1 d D U P B 1
H40A H 0.343997 0.498205 0.220155 0.073 Uiso 0.667(4) 1 calc R U P B 1
H40B H 0.327602 0.455171 0.162497 0.073 Uiso 0.667(4) 1 calc R U P B 1
C41A C 0.4168(3) 0.5383(2) 0.1125(2) 0.0671(10) Uani 0.667(4) 1 d D U P B 1
H41A H 0.448740 0.515426 0.069910 0.080 Uiso 0.667(4) 1 calc R U P B 1
H41B H 0.364734 0.584915 0.094561 0.080 Uiso 0.667(4) 1 calc R U P B 1
O1B O 0.4940(3) 0.5393(3) 0.1091(3) 0.0542(12) Uani 0.333(4) 1 d D U P B 2
O2B O 0.6655(9) 0.5765(8) 0.1131(8) 0.102(4) Uani 0.333(4) 1 d D U P B 2
C32B C 0.5406(4) 0.5919(4) 0.0462(4) 0.0641(19) Uani 0.333(4) 1 d D . P B 2
H32C H 0.492975 0.631413 0.014799 0.077 Uiso 0.333(4) 1 calc R U P B 2
H32D H 0.587444 0.560538 0.014325 0.077 Uiso 0.333(4) 1 calc R U P B 2
C33B C 0.5904(5) 0.6344(4) 0.0759(4) 0.0606(18) Uani 0.333(4) 1 d D . P B 2
H33C H 0.617940 0.677386 0.033960 0.073 Uiso 0.333(4) 1 calc R U P B 2
H33D H 0.544458 0.660495 0.112295 0.073 Uiso 0.333(4) 1 calc R U P B 2
C34B C 0.6944(7) 0.6015(4) 0.1703(5) 0.077(2) Uani 0.333(4) 1 d D . P B 2
H34C H 0.726064 0.649159 0.145461 0.093 Uiso 0.333(4) 1 calc R U P B 2
H34D H 0.636880 0.617094 0.205871 0.093 Uiso 0.333(4) 1 calc R U P B 2
C35B C 0.7613(17) 0.5333(13) 0.2118(13) 0.090(7) Uani 0.333(4) 1 d D U P B 2
H35C H 0.822347 0.524025 0.176972 0.108 Uiso 0.333(4) 1 calc R U P B 2
H35D H 0.776389 0.548395 0.253447 0.108 Uiso 0.333(4) 1 calc R U P B 2
C40B C 0.3866(11) 0.4490(7) 0.1682(8) 0.066(3) Uani 0.333(4) 1 d D U P B 2
H40C H 0.343355 0.485727 0.196584 0.080 Uiso 0.333(4) 1 calc R U P B 2
H40D H 0.348123 0.414356 0.160018 0.080 Uiso 0.333(4) 1 calc R U P B 2
C41B C 0.4335(5) 0.4973(5) 0.0937(4) 0.0665(19) Uani 0.333(4) 1 d D U P B 2
H41C H 0.471846 0.460544 0.063568 0.080 Uiso 0.333(4) 1 calc R U P B 2
H41D H 0.383764 0.536549 0.064317 0.080 Uiso 0.333(4) 1 calc R U P B 2
C36 C 0.70615(15) 0.42436(16) 0.32193(13) 0.0733(6) Uani 1 1 d . . . . .
H36A H 0.661056 0.464081 0.346167 0.088 Uiso 1 1 calc R U . . .
H36B H 0.766384 0.406651 0.344606 0.088 Uiso 1 1 calc R U . . .
C37 C 0.66177(15) 0.35278(15) 0.33423(14) 0.0753(6) Uani 1 1 d . . . . .
H37A H 0.705741 0.314016 0.308319 0.090 Uiso 1 1 calc R U . . .
H37B H 0.649272 0.324132 0.389148 0.090 Uiso 1 1 calc R U . . .
C38 C 0.52207(14) 0.32030(12) 0.31316(14) 0.0681(6) Uani 1 1 d . . . . .
H38A H 0.508052 0.290131 0.367541 0.082 Uiso 1 1 calc R U . . .
H38B H 0.560092 0.281198 0.285288 0.082 Uiso 1 1 calc R U . . .
C39 C 0.42960(13) 0.36306(11) 0.28143(12) 0.0579(5) Uani 1 1 d . . . . .
H39A H 0.390202 0.322872 0.285966 0.069 Uiso 1 1 calc R U . . .
H39B H 0.391528 0.401728 0.309752 0.069 Uiso 1 1 calc R U . . .
P2 P 0.29753(3) 0.24548(3) 0.49785(3) 0.04467(11) Uani 1 1 d . . . . .
Na2 Na 0.26249(4) 0.15837(4) 0.26854(4) 0.04795(16) Uani 1 1 d . . . . .
N2 N 0.29716(9) 0.19446(9) 0.36678(9) 0.0507(3) Uani 1 1 d . . . . .
O6 O 0.32077(10) 0.01182(8) 0.33036(8) 0.0621(3) Uani 1 1 d . . . . .
O7 O 0.43488(8) 0.11523(7) 0.22530(7) 0.0487(3) Uani 1 1 d . . . . .
O8 O 0.33537(9) 0.27397(8) 0.17273(9) 0.0655(4) Uani 1 1 d . . . . .
O9 O 0.17200(10) 0.23300(9) 0.15605(8) 0.0674(4) Uani 1 1 d . . . . .
O10 O 0.18670(9) 0.06768(8) 0.23078(8) 0.0610(3) Uani 1 1 d . . . . .
C42 C 0.17690(10) 0.30181(9) 0.52277(9) 0.0374(3) Uani 1 1 d . . . . .
C43 C 0.17438(11) 0.34453(9) 0.57503(9) 0.0405(3) Uani 1 1 d . . . . .
C44 C 0.08886(12) 0.39003(10) 0.60174(10) 0.0474(4) Uani 1 1 d . . . . .
H44 H 0.089579 0.418722 0.636130 0.057 Uiso 1 1 calc R U . . .
C45 C 0.00277(11) 0.39425(10) 0.57912(11) 0.0503(4) Uani 1 1 d . . . . .
H45 H -0.055438 0.425999 0.597062 0.060 Uiso 1 1 calc R U . . .
C46 C 0.00319(11) 0.35141(10) 0.52998(10) 0.0444(4) Uani 1 1 d . . . . .
H46 H -0.056061 0.353096 0.515092 0.053 Uiso 1 1 calc R U . . .
C47 C 0.08796(10) 0.30543(9) 0.50120(9) 0.0380(3) Uani 1 1 d . . . . .
C48 C 0.26394(11) 0.33908(10) 0.60547(9) 0.0431(3) Uani 1 1 d . . . . .
C49 C 0.28354(14) 0.27969(11) 0.67389(10) 0.0539(4) Uani 1 1 d . . . . .
C50 C 0.36516(16) 0.27739(13) 0.70326(12) 0.0654(6) Uani 1 1 d . . . . .
H50 H 0.378947 0.237858 0.749804 0.078 Uiso 1 1 calc R U . . .
C51 C 0.42524(14) 0.33112(14) 0.66601(13) 0.0684(6) Uani 1 1 d . . . . .
H51 H 0.479707 0.329464 0.687250 0.082 Uiso 1 1 calc R U . . .
C52 C 0.40751(13) 0.38746(13) 0.59814(12) 0.0608(5) Uani 1 1 d . . . . .
H52 H 0.450994 0.423572 0.572356 0.073 Uiso 1 1 calc R U . . .
C53 C 0.32715(11) 0.39308(10) 0.56599(10) 0.0473(4) Uani 1 1 d . . . . .
C54 C 0.21795(18) 0.21968(12) 0.71620(12) 0.0704(6) Uani 1 1 d . . . . .
H54 H 0.170077 0.225934 0.682711 0.084 Uiso 1 1 calc R U . . .
C55 C 0.2737(3) 0.13162(14) 0.73282(16) 0.1035(10) Uani 1 1 d . . . . .
H55A H 0.306576 0.120453 0.685018 0.155 Uiso 1 1 calc R U . . .
H55B H 0.228596 0.094378 0.758629 0.155 Uiso 1 1 calc R U . . .
H55C H 0.321522 0.123602 0.765470 0.155 Uiso 1 1 calc R U . . .
C56 C 0.1616(2) 0.23845(16) 0.78870(14) 0.0941(8) Uani 1 1 d . . . . .
H56A H 0.206594 0.231708 0.823271 0.141 Uiso 1 1 calc R U . . .
H56B H 0.116518 0.201001 0.813257 0.141 Uiso 1 1 calc R U . . .
H56C H 0.125445 0.294730 0.776242 0.141 Uiso 1 1 calc R U . . .
C57 C 0.30873(13) 0.45462(11) 0.49057(10) 0.0517(4) Uani 1 1 d . . . . .
H57 H 0.268459 0.432998 0.467856 0.062 Uiso 1 1 calc R U . . .
C58 C 0.25163(19) 0.53589(13) 0.50020(13) 0.0787(6) Uani 1 1 d . . . . .
H58A H 0.191260 0.527722 0.534873 0.118 Uiso 1 1 calc R U . . .
H58B H 0.236933 0.572930 0.450731 0.118 Uiso 1 1 calc R U . . .
H58C H 0.289783 0.559575 0.521234 0.118 Uiso 1 1 calc R U . . .
C59 C 0.40077(17) 0.46684(17) 0.43449(14) 0.0816(7) Uani 1 1 d . . . . .
H59A H 0.438691 0.493882 0.452222 0.122 Uiso 1 1 calc R U . . .
H59B H 0.384167 0.500761 0.384556 0.122 Uiso 1 1 calc R U . . .
H59C H 0.438784 0.413760 0.430554 0.122 Uiso 1 1 calc R U . . .
C60 C 0.07721(10) 0.26217(9) 0.44842(9) 0.0387(3) Uani 1 1 d . . . . .
C61 C 0.07733(10) 0.17797(10) 0.47516(10) 0.0427(3) Uani 1 1 d . . . . .
C62 C 0.06419(11) 0.13966(11) 0.42535(11) 0.0504(4) Uani 1 1 d . . . . .
H62 H 0.064071 0.082844 0.442633 0.060 Uiso 1 1 calc R U . . .
C63 C 0.05146(12) 0.18242(12) 0.35196(11) 0.0535(4) Uani 1 1 d . . . . .
H63 H 0.043050 0.155086 0.318829 0.064 Uiso 1 1 calc R U . . .
C64 C 0.05081(11) 0.26500(11) 0.32602(10) 0.0508(4) Uani 1 1 d . . . . .
H64 H 0.042178 0.294028 0.274946 0.061 Uiso 1 1 calc R U . . .
C65 C 0.06262(10) 0.30654(10) 0.37354(9) 0.0430(3) Uani 1 1 d . . . . .
C66 C 0.08886(12) 0.12946(10) 0.55604(10) 0.0498(4) Uani 1 1 d . . . . .
H66 H 0.109738 0.164072 0.579742 0.060 Uiso 1 1 calc R U . . .
C67 C -0.00805(16) 0.10872(15) 0.60109(13) 0.0805(7) Uani 1 1 d . . . . .
H67A H -0.055983 0.159186 0.599292 0.121 Uiso 1 1 calc R U . . .
H67B H -0.000173 0.078952 0.654000 0.121 Uiso 1 1 calc R U . . .
H67C H -0.029950 0.074772 0.578773 0.121 Uiso 1 1 calc R U . . .
C68 C 0.16505(17) 0.05196(13) 0.56084(14) 0.0772(6) Uani 1 1 d . . . . .
H68A H 0.142860 0.014548 0.542837 0.116 Uiso 1 1 calc R U . . .
H68B H 0.175899 0.025847 0.613669 0.116 Uiso 1 1 calc R U . . .
H68C H 0.225524 0.065505 0.529121 0.116 Uiso 1 1 calc R U . . .
C69 C 0.06319(12) 0.39738(10) 0.34379(10) 0.0482(4) Uani 1 1 d . . . . .
H69 H 0.033281 0.421046 0.386801 0.058 Uiso 1 1 calc R U . . .
C70 C 0.16661(13) 0.41220(12) 0.32014(12) 0.0618(5) Uani 1 1 d . . . . .
H70A H 0.201922 0.386297 0.363504 0.093 Uiso 1 1 calc R U . . .
H70B H 0.165645 0.470977 0.303217 0.093 Uiso 1 1 calc R U . . .
H70C H 0.198647 0.388851 0.278506 0.093 Uiso 1 1 calc R U . . .
C71 C 0.00483(15) 0.44294(13) 0.27913(12) 0.0668(5) Uani 1 1 d . . . . .
H71A H 0.035583 0.424698 0.234285 0.100 Uiso 1 1 calc R U . . .
H71B H 0.002200 0.501627 0.266941 0.100 Uiso 1 1 calc R U . . .
H71C H -0.060857 0.431828 0.294528 0.100 Uiso 1 1 calc R U . . .
C72 C 0.28766(10) 0.21677(10) 0.41954(10) 0.0419(3) Uani 1 1 d . . . . .
C73 C 0.41865(15) -0.01655(12) 0.30378(13) 0.0666(5) Uani 1 1 d . . . . .
H73A H 0.423526 -0.032532 0.257316 0.080 Uiso 1 1 calc R U . . .
H73B H 0.446634 -0.064725 0.342915 0.080 Uiso 1 1 calc R U . . .
C74 C 0.47193(14) 0.05106(12) 0.28688(11) 0.0610(5) Uani 1 1 d . . . . .
H74A H 0.462216 0.070486 0.332034 0.073 Uiso 1 1 calc R U . . .
H74B H 0.541960 0.031826 0.272957 0.073 Uiso 1 1 calc R U . . .
C75 C 0.47997(12) 0.18377(12) 0.20376(12) 0.0564(4) Uani 1 1 d . . . . .
H75A H 0.549757 0.167883 0.186160 0.068 Uiso 1 1 calc R U . . .
H75B H 0.472816 0.204417 0.247849 0.068 Uiso 1 1 calc R U . . .
C76 C 0.43380(13) 0.24818(12) 0.14188(13) 0.0631(5) Uani 1 1 d . . . . .
H76A H 0.467825 0.294722 0.122781 0.076 Uiso 1 1 calc R U . . .
H76B H 0.436305 0.226541 0.099206 0.076 Uiso 1 1 calc R U . . .
C77A C 0.2765(2) 0.32622(19) 0.1198(2) 0.0698(9) Uani 0.849(7) 1 d D U P C 1
H77A H 0.315549 0.359929 0.076869 0.084 Uiso 0.849(7) 1 calc R U P C 1
H77B H 0.225794 0.363175 0.143847 0.084 Uiso 0.849(7) 1 calc R U P C 1
C78A C 0.2305(3) 0.27719(19) 0.09114(17) 0.0680(9) Uani 0.849(7) 1 d D . P C 1
H78A H 0.190110 0.313477 0.052367 0.082 Uiso 0.849(7) 1 calc R U P C 1
H78B H 0.280529 0.238991 0.068104 0.082 Uiso 0.849(7) 1 calc R U P C 1
C77B C 0.2857(10) 0.2997(10) 0.0894(9) 0.053(4) Uani 0.151(7) 1 d D U P C 2
H77C H 0.306165 0.348790 0.051344 0.064 Uiso 0.151(7) 1 calc R U P C 2
H77D H 0.302615 0.254089 0.066632 0.064 Uiso 0.151(7) 1 calc R U P C 2
C78B C 0.1800(10) 0.3161(12) 0.1203(10) 0.076(6) Uani 0.151(7) 1 d D . P C 2
H78C H 0.165674 0.347994 0.157133 0.092 Uiso 0.151(7) 1 calc R U P C 2
H78D H 0.139195 0.343174 0.079756 0.092 Uiso 0.151(7) 1 calc R U P C 2
C79 C 0.12580(15) 0.18257(14) 0.13594(13) 0.0702(6) Uani 1 1 d . . . . .
H79A H 0.120989 0.204147 0.081072 0.084 Uiso 1 1 calc R U . . .
H79B H 0.059459 0.183958 0.164439 0.084 Uiso 1 1 calc R U . . .
C80 C 0.17932(15) 0.09751(15) 0.15267(13) 0.0707(6) Uani 1 1 d . . . . .
H80A H 0.144953 0.063515 0.139225 0.085 Uiso 1 1 calc R U . . .
H80B H 0.244600 0.095127 0.122244 0.085 Uiso 1 1 calc R U . . .
C81 C 0.22868(18) -0.01673(13) 0.25400(16) 0.0782(6) Uani 1 1 d . . . . .
H81A H 0.286976 -0.028913 0.217615 0.094 Uiso 1 1 calc R U . . .
H81B H 0.182078 -0.049856 0.255332 0.094 Uiso 1 1 calc R U . . .
C82 C 0.25471(18) -0.03670(13) 0.33003(15) 0.0771(6) Uani 1 1 d . . . . .
H82A H 0.195509 -0.027064 0.366488 0.092 Uiso 1 1 calc R U . . .
H82B H 0.284775 -0.095182 0.346719 0.092 Uiso 1 1 calc R U . . .
C90 C 0.62784(16) 0.16094(12) 0.49215(13) 0.0672(5) Uani 1 1 d . . . . .
C91 C 0.58946(15) 0.21578(12) 0.53387(12) 0.0629(5) Uani 1 1 d . . . . .
H91 H 0.522304 0.224205 0.552691 0.076 Uiso 1 1 calc R U . . .
C92 C 0.64710(15) 0.25833(12) 0.54854(12) 0.0633(5) Uani 1 1 d . . . . .
H92 H 0.619507 0.295345 0.577743 0.076 Uiso 1 1 calc R U . . .
C93 C 0.74462(15) 0.24767(12) 0.52118(12) 0.0662(5) Uani 1 1 d . . . . .
H93 H 0.784186 0.277082 0.531502 0.079 Uiso 1 1 calc R U . . .
C94 C 0.78418(16) 0.19403(14) 0.47877(13) 0.0749(6) Uani 1 1 d . . . . .
H94 H 0.851231 0.186480 0.459487 0.090 Uiso 1 1 calc R U . . .
C95 C 0.72668(17) 0.15162(13) 0.46445(13) 0.0744(6) Uani 1 1 d . . . . .
H95 H 0.754649 0.114943 0.434950 0.089 Uiso 1 1 calc R U . . .
C96 C 0.5653(2) 0.11274(15) 0.47732(18) 0.0976(9) Uani 1 1 d . . . . .
H96A H 0.604919 0.077331 0.447017 0.146 Uiso 1 1 calc R U . . .
H96B H 0.536291 0.079295 0.525780 0.146 Uiso 1 1 calc R U . . .
H96C H 0.514086 0.150307 0.449547 0.146 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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
P1 C31 1.7517(18) . ?
P1 C1 1.8134(16) . ?
Na1 O1B 2.315(5) . ?
Na1 N1 2.3214(18) . ?
Na1 O4 2.3725(16) . ?
Na1 O3 2.4109(15) . ?
Na1 O2B 2.427(14) . ?
Na1 O1A 2.438(3) . ?
Na1 O5 2.4875(15) . ?
Na1 O2A 2.514(5) . ?
Na1 C32B 3.024(6) . ?
Na1 C41B 3.086(7) . ?
Na1 C37 3.092(3) . ?
N1 C31 1.159(2) . ?
O3 C35B 1.39(2) . ?
O3 C36 1.419(3) . ?
O3 C35A 1.426(12) . ?
O4 C37 1.414(2) . ?
O4 C38 1.427(2) . ?
O5 C40B 1.265(17) . ?
O5 C39 1.411(2) . ?
O5 C40A 1.478(7) . ?
C1 C6 1.414(2) . ?
C1 C2 1.419(2) . ?
C2 C3 1.389(2) . ?
C2 C7 1.499(2) . ?
C3 C4 1.383(2) . ?
C4 C5 1.374(2) . ?
C5 C6 1.393(2) . ?
C6 C19 1.495(2) . ?
C7 C8 1.399(2) . ?
C7 C12 1.406(2) . ?
C8 C13B 1.35(3) . ?
C8 C9 1.394(3) . ?
C8 C13A 1.536(4) . ?
C9 C10 1.374(3) . ?
C10 C11 1.369(3) . ?
C11 C12 1.383(2) . ?
C12 C16 1.525(2) . ?
C13A C15A 1.508(5) . ?
C13A C14A 1.546(4) . ?
C13B C15B 1.52(2) . ?
C13B C14B 1.577(18) . ?
C16 C18 1.520(3) . ?
C16 C17 1.521(3) . ?
C19 C24 1.404(2) . ?
C19 C20 1.405(2) . ?
C20 C21 1.390(2) . ?
C20 C25 1.508(3) . ?
C21 C22 1.375(3) . ?
C22 C23 1.381(3) . ?
C23 C24 1.393(2) . ?
C24 C28 1.514(2) . ?
C25 C26 1.520(3) . ?
C25 C27 1.541(3) . ?
C28 C29 1.517(3) . ?
C28 C30 1.527(3) . ?
O1A C32A 1.411(3) . ?
O1A C41A 1.422(4) . ?
O2A C33A 1.406(5) . ?
O2A C34A 1.443(4) . ?
C32A C33A 1.501(4) . ?
C34A C35A 1.441(10) . ?
C40A C41A 1.496(6) . ?
O1B C32B 1.402(7) . ?
O1B C41B 1.407(8) . ?
O2B C33B 1.423(11) . ?
O2B C34B 1.464(11) . ?
C32B C33B 1.460(9) . ?
C34B C35B 1.459(14) . ?
C40B C41B 1.498(12) . ?
C36 C37 1.490(3) . ?
C38 C39 1.506(3) . ?
P2 C72 1.7572(17) . ?
P2 C42 1.8266(16) . ?
Na2 N2 2.3342(16) . ?
Na2 O7 2.4553(14) . ?
Na2 O6 2.4789(17) . ?
Na2 O10 2.5040(15) . ?
Na2 O8 2.5232(18) . ?
Na2 O9 2.5444(18) . ?
Na2 C63 3.106(2) . ?
N2 C72 1.157(2) . ?
O6 C73 1.416(2) . ?
O6 C82 1.438(3) . ?
O7 C75 1.420(2) . ?
O7 C74 1.424(2) . ?
O8 C77A 1.396(3) . ?
O8 C76 1.435(2) . ?
O8 C77B 1.749(16) . ?
O9 C79 1.422(2) . ?
O9 C78B 1.424(18) . ?
O9 C78A 1.439(3) . ?
O10 C80 1.411(3) . ?
O10 C81 1.423(3) . ?
C42 C47 1.414(2) . ?
C42 C43 1.417(2) . ?
C43 C44 1.388(2) . ?
C43 C48 1.499(2) . ?
C44 C45 1.381(2) . ?
C45 C46 1.376(2) . ?
C46 C47 1.400(2) . ?
C47 C60 1.495(2) . ?
C48 C49 1.403(2) . ?
C48 C53 1.405(2) . ?
C49 C50 1.398(3) . ?
C49 C54 1.509(3) . ?
C50 C51 1.363(3) . ?
C51 C52 1.369(3) . ?
C52 C53 1.394(2) . ?
C53 C57 1.511(3) . ?
C54 C56 1.523(3) . ?
C54 C55 1.529(3) . ?
C57 C58 1.516(3) . ?
C57 C59 1.520(3) . ?
C60 C65 1.405(2) . ?
C60 C61 1.407(2) . ?
C61 C62 1.394(2) . ?
C61 C66 1.507(2) . ?
C62 C63 1.369(3) . ?
C63 C64 1.379(3) . ?
C64 C65 1.393(2) . ?
C65 C69 1.520(2) . ?
C66 C68 1.520(3) . ?
C66 C67 1.533(3) . ?
C69 C71 1.522(3) . ?
C69 C70 1.527(2) . ?
C73 C74 1.494(3) . ?
C75 C76 1.481(3) . ?
C77A C78A 1.499(4) . ?
C77B C78B 1.504(16) . ?
C79 C80 1.476(3) . ?
C81 C82 1.470(3) . ?
C90 C91 1.383(3) . ?
C90 C95 1.398(3) . ?
C90 C96 1.511(3) . ?
C91 C92 1.376(3) . ?
C92 C93 1.379(3) . ?
C93 C94 1.377(3) . ?
C94 C95 1.369(3) . ?

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
C31 P1 C1 106.85(7) . . ?
O1B Na1 N1 99.55(16) . . ?
O1B Na1 O4 117.73(13) . . ?
N1 Na1 O4 116.25(7) . . ?
O1B Na1 O3 132.16(15) . . ?
N1 Na1 O3 119.88(6) . . ?
O4 Na1 O3 69.71(5) . . ?
O1B Na1 O2B 70.7(3) . . ?
N1 Na1 O2B 112.3(4) . . ?
O4 Na1 O2B 127.5(3) . . ?
O3 Na1 O2B 69.9(3) . . ?
N1 Na1 O1A 118.56(9) . . ?
O4 Na1 O1A 105.91(8) . . ?
O3 Na1 O1A 115.46(8) . . ?
O1B Na1 O5 64.51(12) . . ?
N1 Na1 O5 88.51(6) . . ?
O4 Na1 O5 67.30(6) . . ?
O3 Na1 O5 135.82(6) . . ?
O2B Na1 O5 133.1(3) . . ?
O1A Na1 O5 68.45(7) . . ?
N1 Na1 O2A 111.20(11) . . ?
O4 Na1 O2A 127.77(10) . . ?
O3 Na1 O2A 68.65(9) . . ?
O1A Na1 O2A 66.89(11) . . ?
O5 Na1 O2A 135.31(11) . . ?
O1B Na1 C32B 26.41(15) . . ?
N1 Na1 C32B 93.43(16) . . ?
O4 Na1 C32B 140.72(14) . . ?
O3 Na1 C32B 118.59(14) . . ?
O2B Na1 C32B 49.3(3) . . ?
O5 Na1 C32B 89.80(12) . . ?
O1B Na1 C41B 25.45(17) . . ?
N1 Na1 C41B 82.41(18) . . ?
O4 Na1 C41B 110.02(14) . . ?
O3 Na1 C41B 156.07(18) . . ?
O2B Na1 C41B 94.6(3) . . ?
O5 Na1 C41B 45.19(14) . . ?
C32B Na1 C41B 46.00(18) . . ?
O1B Na1 C37 141.46(15) . . ?
N1 Na1 C37 110.16(8) . . ?
O4 Na1 C37 25.97(5) . . ?
O3 Na1 C37 48.68(6) . . ?
O2B Na1 C37 116.8(3) . . ?
O1A Na1 C37 125.88(9) . . ?
O5 Na1 C37 91.65(6) . . ?
O2A Na1 C37 115.95(10) . . ?
C32B Na1 C37 156.40(16) . . ?
C41B Na1 C37 135.78(14) . . ?
C31 N1 Na1 172.07(16) . . ?
C35B O3 C36 122.3(10) . . ?
C36 O3 C35A 113.2(4) . . ?
C35B O3 Na1 114.3(7) . . ?
C36 O3 Na1 113.38(11) . . ?
C35A O3 Na1 115.7(3) . . ?
C37 O4 C38 113.75(15) . . ?
C37 O4 Na1 106.73(12) . . ?
C38 O4 Na1 108.83(13) . . ?
C40B O5 C39 117.4(5) . . ?
C39 O5 C40A 110.8(3) . . ?
C40B O5 Na1 120.0(5) . . ?
C39 O5 Na1 114.81(11) . . ?
C40A O5 Na1 112.3(2) . . ?
C6 C1 C2 117.36(14) . . ?
C6 C1 P1 129.08(12) . . ?
C2 C1 P1 113.50(11) . . ?
C3 C2 C1 120.99(14) . . ?
C3 C2 C7 118.86(14) . . ?
C1 C2 C7 120.15(13) . . ?
C4 C3 C2 120.99(15) . . ?
C5 C4 C3 118.44(15) . . ?
C4 C5 C6 122.67(15) . . ?
C5 C6 C1 119.52(14) . . ?
C5 C6 C19 117.97(13) . . ?
C1 C6 C19 122.51(13) . . ?
C8 C7 C12 120.34(14) . . ?
C8 C7 C2 120.31(15) . . ?
C12 C7 C2 119.34(14) . . ?
C13B C8 C9 113.3(12) . . ?
C13B C8 C7 127.6(11) . . ?
C9 C8 C7 118.50(17) . . ?
C9 C8 C13A 121.3(2) . . ?
C7 C8 C13A 120.2(2) . . ?
C10 C9 C8 121.07(17) . . ?
C11 C10 C9 120.04(16) . . ?
C10 C11 C12 121.22(18) . . ?
C11 C12 C7 118.81(16) . . ?
C11 C12 C16 119.99(16) . . ?
C7 C12 C16 121.19(14) . . ?
C15A C13A C8 111.4(3) . . ?
C15A C13A C14A 109.9(3) . . ?
C8 C13A C14A 110.8(3) . . ?
C8 C13B C15B 126(2) . . ?
C8 C13B C14B 115.8(18) . . ?
C15B C13B C14B 104.7(17) . . ?
C18 C16 C17 110.91(17) . . ?
C18 C16 C12 112.08(16) . . ?
C17 C16 C12 111.35(15) . . ?
C24 C19 C20 120.66(14) . . ?
C24 C19 C6 119.35(14) . . ?
C20 C19 C6 119.96(14) . . ?
C21 C20 C19 118.46(17) . . ?
C21 C20 C25 120.44(16) . . ?
C19 C20 C25 121.04(15) . . ?
C22 C21 C20 121.42(17) . . ?
C21 C22 C23 119.82(16) . . ?
C22 C23 C24 121.08(17) . . ?
C23 C24 C19 118.51(15) . . ?
C23 C24 C28 120.34(15) . . ?
C19 C24 C28 121.14(14) . . ?
C20 C25 C26 111.19(16) . . ?
C20 C25 C27 111.97(18) . . ?
C26 C25 C27 110.10(18) . . ?
C24 C28 C29 111.41(14) . . ?
C24 C28 C30 112.62(16) . . ?
C29 C28 C30 110.66(16) . . ?
N1 C31 P1 165.50(14) . . ?
C32A O1A C41A 113.8(2) . . ?
C32A O1A Na1 114.59(19) . . ?
C41A O1A Na1 107.0(2) . . ?
C33A O2A C34A 113.3(3) . . ?
C33A O2A Na1 111.0(3) . . ?
C34A O2A Na1 109.2(3) . . ?
O1A C32A C33A 107.5(2) . . ?
O2A C33A C32A 106.1(3) . . ?
C35A C34A O2A 112.7(5) . . ?
O3 C35A C34A 109.0(7) . . ?
O5 C40A C41A 109.9(4) . . ?
O1A C41A C40A 106.5(4) . . ?
C32B O1B C41B 116.5(6) . . ?
C32B O1B Na1 106.3(3) . . ?
C41B O1B Na1 109.6(4) . . ?
C33B O2B C34B 113.6(11) . . ?
C33B O2B Na1 109.4(7) . . ?
C34B O2B Na1 109.3(8) . . ?
O1B C32B C33B 106.7(6) . . ?
O1B C32B Na1 47.3(3) . . ?
C33B C32B Na1 83.1(3) . . ?
O2B C33B C32B 108.4(7) . . ?
C35B C34B O2B 108.7(12) . . ?
O3 C35B C34B 114.1(16) . . ?
O5 C40B C41B 106.1(10) . . ?
O1B C41B C40B 107.9(8) . . ?
O1B C41B Na1 45.0(3) . . ?
C40B C41B Na1 84.8(7) . . ?
O3 C36 C37 107.83(18) . . ?
O4 C37 C36 107.41(17) . . ?
O4 C37 Na1 47.30(9) . . ?
C36 C37 Na1 82.28(12) . . ?
O4 C38 C39 106.35(15) . . ?
O5 C39 C38 107.55(15) . . ?
C72 P2 C42 104.00(7) . . ?
N2 Na2 O7 91.55(5) . . ?
N2 Na2 O6 91.30(6) . . ?
O7 Na2 O6 68.34(6) . . ?
N2 Na2 O10 147.58(6) . . ?
O7 Na2 O10 102.23(5) . . ?
O6 Na2 O10 67.64(5) . . ?
N2 Na2 O8 89.87(6) . . ?
O7 Na2 O8 67.83(5) . . ?
O6 Na2 O8 136.17(5) . . ?
O10 Na2 O8 122.48(6) . . ?
N2 Na2 O9 135.01(6) . . ?
O7 Na2 O9 110.82(6) . . ?
O6 Na2 O9 132.79(6) . . ?
O10 Na2 O9 66.67(5) . . ?
O8 Na2 O9 65.66(5) . . ?
N2 Na2 C63 84.14(6) . . ?
O7 Na2 C63 168.32(6) . . ?
O6 Na2 C63 100.82(6) . . ?
O10 Na2 C63 76.48(5) . . ?
O8 Na2 C63 122.86(6) . . ?
O9 Na2 C63 79.56(6) . . ?
C72 N2 Na2 161.61(12) . . ?
C73 O6 C82 114.86(16) . . ?
C73 O6 Na2 113.39(12) . . ?
C82 O6 Na2 111.09(12) . . ?
C75 O7 C74 112.90(14) . . ?
C75 O7 Na2 108.37(10) . . ?
C74 O7 Na2 106.63(11) . . ?
C77A O8 C76 115.4(2) . . ?
C76 O8 C77B 97.4(5) . . ?
C77A O8 Na2 115.00(14) . . ?
C76 O8 Na2 112.82(11) . . ?
C77B O8 Na2 107.9(6) . . ?
C79 O9 C78B 130.1(6) . . ?
C79 O9 C78A 111.42(19) . . ?
C79 O9 Na2 113.71(13) . . ?
C78B O9 Na2 116.1(6) . . ?
C78A O9 Na2 112.89(14) . . ?
C80 O10 C81 113.00(17) . . ?
C80 O10 Na2 110.68(12) . . ?
C81 O10 Na2 114.99(12) . . ?
C47 C42 C43 116.94(13) . . ?
C47 C42 P2 130.25(11) . . ?
C43 C42 P2 112.72(11) . . ?
C44 C43 C42 121.37(14) . . ?
C44 C43 C48 117.98(14) . . ?
C42 C43 C48 120.61(13) . . ?
C45 C44 C43 121.05(15) . . ?
C46 C45 C44 118.50(14) . . ?
C45 C46 C47 122.23(14) . . ?
C46 C47 C42 119.87(14) . . ?
C46 C47 C60 116.21(13) . . ?
C42 C47 C60 123.92(13) . . ?
C49 C48 C53 120.51(15) . . ?
C49 C48 C43 119.23(15) . . ?
C53 C48 C43 120.26(15) . . ?
C50 C49 C48 118.68(19) . . ?
C50 C49 C54 119.93(18) . . ?
C48 C49 C54 121.39(17) . . ?
C51 C50 C49 120.86(19) . . ?
C50 C51 C52 120.35(18) . . ?
C51 C52 C53 121.6(2) . . ?
C52 C53 C48 118.00(17) . . ?
C52 C53 C57 121.29(17) . . ?
C48 C53 C57 120.71(14) . . ?
C49 C54 C56 111.13(18) . . ?
C49 C54 C55 111.7(2) . . ?
C56 C54 C55 111.2(2) . . ?
C53 C57 C58 111.69(16) . . ?
C53 C57 C59 113.01(17) . . ?
C58 C57 C59 110.03(19) . . ?
C65 C60 C61 120.50(14) . . ?
C65 C60 C47 119.74(14) . . ?
C61 C60 C47 119.69(14) . . ?
C62 C61 C60 118.47(16) . . ?
C62 C61 C66 119.83(15) . . ?
C60 C61 C66 121.68(14) . . ?
C63 C62 C61 121.23(16) . . ?
C62 C63 C64 120.19(16) . . ?
C62 C63 Na2 101.19(11) . . ?
C64 C63 Na2 87.04(11) . . ?
C63 C64 C65 121.01(17) . . ?
C64 C65 C60 118.58(15) . . ?
C64 C65 C69 120.40(15) . . ?
C60 C65 C69 120.99(14) . . ?
C61 C66 C68 112.17(16) . . ?
C61 C66 C67 110.22(15) . . ?
C68 C66 C67 110.12(17) . . ?
C65 C69 C71 114.04(15) . . ?
C65 C69 C70 110.60(14) . . ?
C71 C69 C70 110.25(16) . . ?
N2 C72 P2 168.99(13) . . ?
O6 C73 C74 107.83(16) . . ?
O7 C74 C73 107.44(16) . . ?
O7 C75 C76 108.78(14) . . ?
O8 C76 C75 107.34(17) . . ?
O8 C77A C78A 109.7(2) . . ?
O9 C78A C77A 106.3(3) . . ?
C78B C77B O8 100.1(11) . . ?
O9 C78B C77B 96.4(15) . . ?
O9 C79 C80 111.54(16) . . ?
O10 C80 C79 108.85(17) . . ?
O10 C81 C82 108.42(18) . . ?
O6 C82 C81 111.37(19) . . ?
C91 C90 C95 117.5(2) . . ?
C91 C90 C96 121.2(2) . . ?
C95 C90 C96 121.3(2) . . ?
C92 C91 C90 121.0(2) . . ?
C91 C92 C93 120.5(2) . . ?
C94 C93 C92 119.5(2) . . ?
C95 C94 C93 119.9(2) . . ?
C94 C95 C90 121.6(2) . . ?

_refine_diff_density_max         0.355
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_KS1612_DippTerPOCN_K_18_c_6_cmpd2O
_database_code_depnum_ccdc_archive 'CCDC 2401215'
loop_
_audit_author_name
_audit_author_address
'Christian Hering-Junghans'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2024-11-07 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H61 K N O7 P, 2 (C7 H8)'
_chemical_formula_sum            'C57 H77 K N O7 P'
_chemical_formula_weight         958.26

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'
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'

#==============================================================================

# CRYSTAL DATA

_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                   10.4542(4)
_cell_length_b                   20.5804(5)
_cell_length_c                   25.3528(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.771(3)
_cell_angle_gamma                90
_cell_volume                     5448.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8857
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      29.62

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.177
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   'LANA (Stoe & Cie, 2012)'
_exptl_absorpt_special_details   ?

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104995
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.608
_diffrn_reflns_theta_max         29.241
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14748
_reflns_number_gt                9319
_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       'X-AREA (Stoe & Cie, 2012)'
_computing_cell_refinement       X-AREA
_computing_data_reduction        X-AREA
_computing_structure_solution    'SHELXT-2019/1 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ORTEP-3v2020.1 (Farrugia, 2020)'
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine. The OPCN-unit was found
 to be disordered and was split in two parts, the occupancy of each part was
 allowed to refine freely. The asymmetric unit contains two disordered toluene
 molecules. Toluene C60-C66 was split in two parts, while C70-C76 was split in
 three parts. The occupancy of each part was aalowed to refine freely.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0662P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14748
_refine_ls_number_parameters     805
_refine_ls_number_restraints     190
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
P1A P 0.30952(13) 0.24994(6) 0.46992(6) 0.0331(3) Uani 0.563(2) 1 d D U P A 1
O1A O 0.27424(15) 0.18558(8) 0.49434(6) 0.0425(5) Uani 0.563(2) 1 d D . P A 1
C31A C 0.4729(8) 0.2354(6) 0.4442(6) 0.0377(14) Uani 0.563(2) 1 d D U P A 1
N1A N 0.5772(7) 0.2395(5) 0.4319(4) 0.079(3) Uani 0.563(2) 1 d D U P A 1
P1B P 0.31037(18) 0.22594(8) 0.46454(8) 0.0349(3) Uani 0.437(2) 1 d D U P A 2
O1B O 0.28577(19) 0.27811(10) 0.50573(7) 0.0392(6) Uani 0.437(2) 1 d D . P A 2
C31B C 0.4699(11) 0.2478(9) 0.4386(9) 0.0377(14) Uani 0.437(2) 1 d D U P A 2
N1B N 0.5769(7) 0.2419(5) 0.4311(5) 0.058(3) Uani 0.437(2) 1 d D U P A 2
K1 K 0.30966(3) 0.21600(2) 0.59641(2) 0.04003(8) Uani 1 1 d . . . . .
O2 O 0.55217(9) 0.20786(5) 0.56325(4) 0.0533(3) Uani 1 1 d . . . . .
O7 O 0.47402(10) 0.32736(5) 0.60284(4) 0.0520(2) Uani 1 1 d . . . . .
O3 O 0.42691(10) 0.09022(5) 0.58048(4) 0.0521(2) Uani 1 1 d . . . . .
O4 O 0.17149(10) 0.10444(5) 0.61477(4) 0.0544(3) Uani 1 1 d . . . . .
O5 O 0.09398(9) 0.21793(5) 0.66238(4) 0.0464(2) Uani 1 1 d . . . . .
O6 O 0.21452(10) 0.33127(5) 0.63135(4) 0.0516(2) Uani 1 1 d . . . . .
C1 C 0.22968(10) 0.25419(5) 0.40170(4) 0.0298(2) Uani 1 1 d . . . . .
C2 C 0.20681(11) 0.31820(5) 0.38416(4) 0.0301(2) Uani 1 1 d . . . . .
C3 C 0.14964(12) 0.32845(6) 0.33402(5) 0.0358(3) Uani 1 1 d . . . . .
H3 H 0.136005 0.371610 0.321701 0.043 Uiso 1 1 calc R U . . .
C4 C 0.11265(13) 0.27704(6) 0.30211(5) 0.0389(3) Uani 1 1 d . . . . .
H4 H 0.076501 0.284674 0.267564 0.047 Uiso 1 1 calc R U . . .
C5 C 0.12838(12) 0.21417(6) 0.32060(5) 0.0364(3) Uani 1 1 d . . . . .
H5 H 0.099465 0.178817 0.299080 0.044 Uiso 1 1 calc R U . . .
C6 C 0.18580(11) 0.20192(5) 0.37015(5) 0.0311(2) Uani 1 1 d . . . . .
C7 C 0.23351(11) 0.37697(5) 0.41823(5) 0.0321(2) Uani 1 1 d . . . . .
C8 C 0.34270(12) 0.41508(6) 0.41166(5) 0.0362(3) Uani 1 1 d . . . . .
C9 C 0.35967(13) 0.47096(6) 0.44239(6) 0.0442(3) Uani 1 1 d . . . . .
H9 H 0.434080 0.496776 0.438801 0.053 Uiso 1 1 calc R U . . .
C10 C 0.27079(14) 0.48942(6) 0.47780(5) 0.0456(3) Uani 1 1 d . . . . .
H10 H 0.283119 0.528154 0.497782 0.055 Uiso 1 1 calc R U . . .
C11 C 0.16413(13) 0.45170(6) 0.48420(5) 0.0410(3) Uani 1 1 d . . . . .
H11 H 0.103331 0.464683 0.508799 0.049 Uiso 1 1 calc R U . . .
C12 C 0.14356(11) 0.39479(6) 0.45530(5) 0.0346(3) Uani 1 1 d . . . . .
C13 C 0.44119(13) 0.39825(6) 0.37175(5) 0.0429(3) Uani 1 1 d . . . . .
H13 H 0.426295 0.352182 0.360527 0.052 Uiso 1 1 calc R U . . .
C14 C 0.57840(14) 0.40338(7) 0.39467(7) 0.0570(4) Uani 1 1 d . . . . .
H14A H 0.637547 0.387757 0.368645 0.085 Uiso 1 1 calc R U . . .
H14B H 0.587927 0.376861 0.426720 0.085 Uiso 1 1 calc R U . . .
H14C H 0.597904 0.448824 0.403358 0.085 Uiso 1 1 calc R U . . .
C15 C 0.42447(17) 0.44087(8) 0.32288(6) 0.0603(4) Uani 1 1 d . . . . .
H15A H 0.338575 0.434393 0.306511 0.091 Uiso 1 1 calc R U . . .
H15B H 0.488753 0.429097 0.297668 0.091 Uiso 1 1 calc R U . . .
H15C H 0.435327 0.486576 0.332979 0.091 Uiso 1 1 calc R U . . .
C16 C 0.02601(12) 0.35373(6) 0.46379(5) 0.0394(3) Uani 1 1 d . . . . .
H16 H 0.047408 0.308103 0.453906 0.047 Uiso 1 1 calc R U . . .
C17 C -0.08740(14) 0.37468(8) 0.42815(6) 0.0543(4) Uani 1 1 d . . . . .
H17A H -0.109173 0.419900 0.435861 0.081 Uiso 1 1 calc R U . . .
H17B H -0.161007 0.346724 0.434435 0.081 Uiso 1 1 calc R U . . .
H17C H -0.065227 0.370941 0.391159 0.081 Uiso 1 1 calc R U . . .
C18 C -0.01198(15) 0.35252(9) 0.52105(6) 0.0585(4) Uani 1 1 d . . . . .
H18A H 0.062994 0.341689 0.544070 0.088 Uiso 1 1 calc R U . . .
H18B H -0.078785 0.319759 0.525192 0.088 Uiso 1 1 calc R U . . .
H18C H -0.044584 0.395323 0.530713 0.088 Uiso 1 1 calc R U . . .
C19 C 0.18906(11) 0.13226(5) 0.38876(5) 0.0342(3) Uani 1 1 d . . . . .
C20 C 0.09004(12) 0.10963(6) 0.41921(5) 0.0374(3) Uani 1 1 d . . . . .
C21 C 0.08805(13) 0.04441(6) 0.43321(6) 0.0456(3) Uani 1 1 d . . . . .
H21 H 0.021454 0.028599 0.453946 0.055 Uiso 1 1 calc R U . . .
C22 C 0.18166(14) 0.00216(6) 0.41738(6) 0.0520(4) Uani 1 1 d . . . . .
H22 H 0.178412 -0.042445 0.426870 0.062 Uiso 1 1 calc R U . . .
C23 C 0.27907(13) 0.02458(6) 0.38803(6) 0.0477(3) Uani 1 1 d . . . . .
H23 H 0.343513 -0.004686 0.377685 0.057 Uiso 1 1 calc R U . . .
C24 C 0.28513(12) 0.08983(6) 0.37305(5) 0.0394(3) Uani 1 1 d . . . . .
C25 C -0.01458(12) 0.15476(6) 0.43733(5) 0.0411(3) Uani 1 1 d . . . . .
H25 H 0.014057 0.200177 0.430329 0.049 Uiso 1 1 calc R U . . .
C26 C -0.03289(19) 0.14979(13) 0.49588(7) 0.0906(7) Uani 1 1 d . . . . .
H26A H -0.065359 0.106479 0.504130 0.136 Uiso 1 1 calc R U . . .
H26B H -0.094498 0.182749 0.506249 0.136 Uiso 1 1 calc R U . . .
H26C H 0.049287 0.156920 0.515264 0.136 Uiso 1 1 calc R U . . .
C27 C -0.13878(18) 0.14531(11) 0.40695(10) 0.0975(8) Uani 1 1 d . . . . .
H27A H -0.125879 0.150544 0.369157 0.146 Uiso 1 1 calc R U . . .
H27B H -0.200762 0.177603 0.418169 0.146 Uiso 1 1 calc R U . . .
H27C H -0.171384 0.101555 0.413546 0.146 Uiso 1 1 calc R U . . .
C28 C 0.39451(13) 0.11280(7) 0.34069(6) 0.0463(3) Uani 1 1 d . . . . .
H28 H 0.392348 0.161369 0.339952 0.056 Uiso 1 1 calc R U . . .
C29 C 0.52502(14) 0.09213(8) 0.36458(7) 0.0582(4) Uani 1 1 d . . . . .
H29A H 0.531976 0.044663 0.363561 0.087 Uiso 1 1 calc R U . . .
H29B H 0.534110 0.107039 0.401285 0.087 Uiso 1 1 calc R U . . .
H29C H 0.592783 0.111413 0.344249 0.087 Uiso 1 1 calc R U . . .
C30 C 0.37793(17) 0.08893(10) 0.28424(7) 0.0719(5) Uani 1 1 d . . . . .
H30A H 0.385027 0.041455 0.283614 0.108 Uiso 1 1 calc R U . . .
H30B H 0.444578 0.107966 0.263172 0.108 Uiso 1 1 calc R U . . .
H30C H 0.293450 0.101920 0.269431 0.108 Uiso 1 1 calc R U . . .
C32 C 0.61250(15) 0.14692(8) 0.55616(7) 0.0599(4) Uani 1 1 d . . . . .
H32A H 0.656611 0.132810 0.589653 0.072 Uiso 1 1 calc R U . . .
H32B H 0.676973 0.150608 0.528971 0.072 Uiso 1 1 calc R U . . .
C33 C 0.51267(16) 0.09866(7) 0.53926(6) 0.0567(4) Uani 1 1 d . . . . .
H33A H 0.465207 0.114175 0.506945 0.068 Uiso 1 1 calc R U . . .
H33B H 0.553461 0.056650 0.531157 0.068 Uiso 1 1 calc R U . . .
C34 C 0.32206(17) 0.04919(7) 0.56514(7) 0.0619(4) Uani 1 1 d . . . . .
H34A H 0.353788 0.005476 0.556034 0.074 Uiso 1 1 calc R U . . .
H34B H 0.275184 0.067395 0.533646 0.074 Uiso 1 1 calc R U . . .
C35 C 0.23513(18) 0.04438(7) 0.60965(8) 0.0671(5) Uani 1 1 d . . . . .
H35A H 0.171839 0.009260 0.602701 0.081 Uiso 1 1 calc R U . . .
H35B H 0.285079 0.034056 0.642762 0.081 Uiso 1 1 calc R U . . .
C36 C 0.08221(17) 0.10390(8) 0.65533(7) 0.0669(5) Uani 1 1 d . . . . .
H36A H 0.127880 0.100319 0.690338 0.080 Uiso 1 1 calc R U . . .
H36B H 0.023702 0.066282 0.650713 0.080 Uiso 1 1 calc R U . . .
C37 C 0.00836(15) 0.16548(9) 0.65183(7) 0.0636(4) Uani 1 1 d . . . . .
H37A H -0.033113 0.170208 0.616096 0.076 Uiso 1 1 calc R U . . .
H37B H -0.059255 0.165255 0.677854 0.076 Uiso 1 1 calc R U . . .
C38 C 0.03127(16) 0.27909(8) 0.66225(7) 0.0624(4) Uani 1 1 d . . . . .
H38A H -0.033204 0.279831 0.689590 0.075 Uiso 1 1 calc R U . . .
H38B H -0.013179 0.286858 0.627457 0.075 Uiso 1 1 calc R U . . .
C39 C 0.12898(18) 0.33037(8) 0.67331(7) 0.0652(5) Uani 1 1 d . . . . .
H39A H 0.086772 0.373208 0.676151 0.078 Uiso 1 1 calc R U . . .
H39B H 0.176770 0.321197 0.707151 0.078 Uiso 1 1 calc R U . . .
C40 C 0.29675(19) 0.38576(7) 0.63368(7) 0.0683(5) Uani 1 1 d . . . . .
H40A H 0.343028 0.387678 0.668652 0.082 Uiso 1 1 calc R U . . .
H40B H 0.245977 0.426112 0.628845 0.082 Uiso 1 1 calc R U . . .
C41 C 0.39006(17) 0.38039(7) 0.59139(7) 0.0592(4) Uani 1 1 d . . . . .
H41A H 0.343843 0.373408 0.556851 0.071 Uiso 1 1 calc R U . . .
H41B H 0.439935 0.421137 0.589392 0.071 Uiso 1 1 calc R U . . .
C42 C 0.56841(15) 0.32211(8) 0.56461(7) 0.0606(4) Uani 1 1 d . . . . .
H42A H 0.628809 0.359070 0.568218 0.073 Uiso 1 1 calc R U . . .
H42B H 0.527054 0.323350 0.528658 0.073 Uiso 1 1 calc R U . . .
C43 C 0.63965(15) 0.25926(9) 0.57268(9) 0.0702(5) Uani 1 1 d . . . . .
H43A H 0.709997 0.256405 0.548002 0.084 Uiso 1 1 calc R U . . .
H43B H 0.677133 0.256757 0.609236 0.084 Uiso 1 1 calc R U . . .
C60 C -0.1678(5) 0.4259(3) 0.70695(19) 0.0566(17) Uani 0.515(7) 1 d G U P B 1
C61 C -0.1125(5) 0.4185(2) 0.75757(16) 0.0678(18) Uani 0.515(7) 1 d DG U P B 1
H61 H -0.150229 0.390099 0.781918 0.081 Uiso 0.515(7) 1 calc R U P B 1
C62 C -0.0021(4) 0.4528(2) 0.77258(19) 0.0748(19) Uani 0.515(7) 1 d G U P B 1
H62 H 0.035626 0.447806 0.807183 0.090 Uiso 0.515(7) 1 calc R U P B 1
C63 C 0.0530(4) 0.4944(2) 0.7370(3) 0.105(5) Uani 0.515(7) 1 d G U P B 1
H63 H 0.128496 0.517868 0.747220 0.126 Uiso 0.515(7) 1 calc R U P B 1
C64 C -0.0022(5) 0.5018(3) 0.6863(3) 0.101(4) Uani 0.515(7) 1 d G U P B 1
H64 H 0.035512 0.530223 0.661991 0.122 Uiso 0.515(7) 1 calc R U P B 1
C65 C -0.1126(6) 0.4675(3) 0.67133(17) 0.071(2) Uani 0.515(7) 1 d DG U P B 1
H65 H -0.150344 0.472517 0.636724 0.086 Uiso 0.515(7) 1 calc R U P B 1
C66 C -0.2782(7) 0.3881(4) 0.6894(3) 0.131(4) Uani 0.515(7) 1 d D . P B 1
H66A H -0.274157 0.345271 0.706178 0.196 Uiso 0.515(7) 1 calc R U P B 1
H66B H -0.278944 0.382998 0.650922 0.196 Uiso 0.515(7) 1 calc R U P B 1
H66C H -0.356336 0.410559 0.699057 0.196 Uiso 0.515(7) 1 calc R U P B 1
C60A C -0.1460(10) 0.4230(5) 0.7205(5) 0.111(3) Uani 0.485(7) 1 d . U P B 2
C61A C -0.0614(8) 0.4422(4) 0.7554(3) 0.083(2) Uani 0.485(7) 1 d . U P B 2
H61A H -0.065423 0.426435 0.790517 0.100 Uiso 0.485(7) 1 calc R U P B 2
C62A C 0.0422(10) 0.4878(4) 0.7429(4) 0.104(4) Uani 0.485(7) 1 d . U P B 2
H62A H 0.102098 0.503157 0.769400 0.124 Uiso 0.485(7) 1 calc R U P B 2
C63A C 0.0472(10) 0.5059(4) 0.6941(3) 0.079(2) Uani 0.485(7) 1 d . U P B 2
H63A H 0.116095 0.532502 0.683975 0.095 Uiso 0.485(7) 1 calc R U P B 2
C64A C -0.0475(7) 0.4868(3) 0.6559(3) 0.0743(17) Uani 0.485(7) 1 d . U P B 2
H64A H -0.043632 0.503171 0.620989 0.089 Uiso 0.485(7) 1 calc R U P B 2
C65A C -0.1458(11) 0.4453(4) 0.6674(4) 0.094(3) Uani 0.485(7) 1 d . U P B 2
H65A H -0.209318 0.432307 0.641503 0.112 Uiso 0.485(7) 1 calc R U P B 2
C66A C -0.2603(10) 0.3815(5) 0.7271(5) 0.168(6) Uani 0.485(7) 1 d . . P B 2
H66D H -0.337351 0.408654 0.726080 0.252 Uiso 0.485(7) 1 calc R U P B 2
H66E H -0.251746 0.358935 0.761139 0.252 Uiso 0.485(7) 1 calc R U P B 2
H66F H -0.267105 0.349480 0.698499 0.252 Uiso 0.485(7) 1 calc R U P B 2
C70 C 0.5391(2) 0.29536(14) 0.24386(11) 0.0491(8) Uani 0.585(3) 1 d G U P C 1
C71 C 0.6139(3) 0.27067(12) 0.28603(11) 0.0564(15) Uani 0.585(3) 1 d G U P C 1
H71 H 0.581308 0.237232 0.307435 0.068 Uiso 0.585(3) 1 calc R U P C 1
C72 C 0.7365(2) 0.29492(12) 0.29687(10) 0.0553(9) Uani 0.585(3) 1 d G U P C 1
H72 H 0.787630 0.278049 0.325685 0.066 Uiso 0.585(3) 1 calc R U P C 1
C73 C 0.78421(18) 0.34385(11) 0.26554(10) 0.0545(7) Uani 0.585(3) 1 d G . P C 1
H73 H 0.867975 0.360422 0.272950 0.065 Uiso 0.585(3) 1 calc R U P C 1
C74 C 0.7094(3) 0.36854(10) 0.22337(9) 0.0530(8) Uani 0.585(3) 1 d G U P C 1
H74 H 0.741999 0.401979 0.201964 0.064 Uiso 0.585(3) 1 calc R U P C 1
C75 C 0.5868(2) 0.34429(14) 0.21253(9) 0.0516(12) Uani 0.585(3) 1 d G U P C 1
H75 H 0.535677 0.361163 0.183713 0.062 Uiso 0.585(3) 1 calc R U P C 1
C76 C 0.4064(4) 0.2691(2) 0.23218(18) 0.0735(10) Uani 0.585(3) 1 d . U P C 1
H76A H 0.409286 0.235416 0.204905 0.110 Uiso 0.585(3) 1 calc R U P C 1
H76B H 0.349825 0.304353 0.219629 0.110 Uiso 0.585(3) 1 calc R U P C 1
H76C H 0.373676 0.250283 0.264392 0.110 Uiso 0.585(3) 1 calc R U P C 1
C70A C 0.6606(6) 0.3031(5) 0.2643(4) 0.040(3) Uani 0.212(3) 1 d DG U P D 2
C75A C 0.6389(8) 0.3433(5) 0.2207(4) 0.055(4) Uani 0.212(3) 1 d DG U P D 2
H75A H 0.708164 0.366065 0.206344 0.066 Uiso 0.212(3) 1 calc R U P D 2
C74A C 0.5157(9) 0.3503(7) 0.1982(4) 0.054(4) Uani 0.212(3) 1 d DG U P D 2
H74A H 0.500898 0.377742 0.168424 0.065 Uiso 0.212(3) 1 calc R U P D 2
C73A C 0.4143(7) 0.3170(6) 0.2193(4) 0.066(5) Uani 0.212(3) 1 d DG U P D 2
H73A H 0.330169 0.321760 0.203867 0.079 Uiso 0.212(3) 1 calc R U P D 2
C72A C 0.4360(7) 0.2768(4) 0.2628(4) 0.058(3) Uani 0.212(3) 1 d DG U P D 2
H72A H 0.366704 0.254100 0.277229 0.069 Uiso 0.212(3) 1 calc R U P D 2
C71A C 0.5591(8) 0.2699(4) 0.2854(3) 0.058(4) Uani 0.212(3) 1 d DG U P D 2
H71A H 0.573969 0.242422 0.315150 0.069 Uiso 0.212(3) 1 calc R U P D 2
C76A C 0.7911(9) 0.2966(7) 0.2875(5) 0.072(3) Uani 0.212(3) 1 d D U P D 2
H76D H 0.787828 0.290083 0.325730 0.108 Uiso 0.212(3) 1 calc R U P D 2
H76E H 0.839832 0.336060 0.280584 0.108 Uiso 0.212(3) 1 calc R U P D 2
H76F H 0.832816 0.259120 0.271769 0.108 Uiso 0.212(3) 1 calc R U P D 2
C70B C 0.6414(13) 0.2880(7) 0.2761(6) 0.045(3) Uani 0.203(3) 1 d D U P E 3
C71B C 0.6999(13) 0.3357(6) 0.2454(4) 0.064(3) Uani 0.203(3) 1 d D U P E 3
H71B H 0.788907 0.343942 0.251026 0.077 Uiso 0.203(3) 1 calc R U P E 3
C72B C 0.6326(16) 0.3697(6) 0.2084(5) 0.064(3) Uani 0.203(3) 1 d D U P E 3
H72B H 0.676166 0.400717 0.188116 0.077 Uiso 0.203(3) 1 calc R U P E 3
C73B C 0.5004(19) 0.3612(12) 0.1984(8) 0.095(7) Uani 0.203(3) 1 d D U P E 3
H73B H 0.453464 0.386988 0.173149 0.114 Uiso 0.203(3) 1 calc R U P E 3
C74B C 0.4413(16) 0.3133(8) 0.2274(7) 0.078(5) Uani 0.203(3) 1 d D U P E 3
H74B H 0.353193 0.303504 0.220676 0.093 Uiso 0.203(3) 1 calc R U P E 3
C75B C 0.5134(14) 0.2800(7) 0.2663(6) 0.068(4) Uani 0.203(3) 1 d D U P E 3
H75B H 0.470196 0.249621 0.287299 0.081 Uiso 0.203(3) 1 calc R U P E 3
C76B C 0.7193(12) 0.2536(6) 0.3178(4) 0.089(4) Uani 0.203(3) 1 d D . P E 3
H76G H 0.780689 0.224925 0.301412 0.134 Uiso 0.203(3) 1 calc R U P E 3
H76H H 0.662985 0.227794 0.339425 0.134 Uiso 0.203(3) 1 calc R U P E 3
H76I H 0.765681 0.285493 0.340213 0.134 Uiso 0.203(3) 1 calc R U P E 3


#==============================================================================

# MOLECULAR GEOMETRY

_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
P1A O1A 1.5151(18) . ?
P1A C31A 1.882(7) . ?
P1A C1 1.8858(19) . ?
P1A K1 3.2820(15) . ?
O1A K1 2.6708(16) . ?
C31A N1A 1.151(8) . ?
P1B O1B 1.528(2) . ?
P1B C1 1.860(2) . ?
P1B C31B 1.877(9) . ?
P1B K1 3.350(2) . ?
O1B K1 2.632(2) . ?
C31B N1B 1.150(9) . ?
K1 O2 2.7145(10) . ?
K1 O6 2.7362(10) . ?
K1 O4 2.7640(10) . ?
K1 O7 2.8643(10) . ?
K1 O5 2.8718(10) . ?
K1 O3 2.9007(10) . ?
K1 C41 3.4899(14) . ?
K1 C34 3.5272(15) . ?
O2 C43 1.4111(19) . ?
O2 C32 1.4192(17) . ?
O7 C42 1.4204(19) . ?
O7 C41 1.4218(18) . ?
O3 C33 1.4201(18) . ?
O3 C34 1.4230(19) . ?
O4 C35 1.4126(19) . ?
O4 C36 1.4219(19) . ?
O5 C38 1.4191(18) . ?
O5 C37 1.4194(18) . ?
O6 C40 1.4125(19) . ?
O6 C39 1.4225(18) . ?
C1 C6 1.4044(16) . ?
C1 C2 1.4072(15) . ?
C2 C3 1.3941(16) . ?
C2 C7 1.5045(15) . ?
C3 C4 1.3761(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.3833(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.3888(17) . ?
C5 H5 0.9500 . ?
C6 C19 1.5091(15) . ?
C7 C8 1.4015(16) . ?
C7 C12 1.4097(17) . ?
C8 C9 1.3956(17) . ?
C8 C13 1.5180(18) . ?
C9 C10 1.3764(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.3747(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.3927(17) . ?
C11 H11 0.9500 . ?
C12 C16 1.5154(17) . ?
C13 C15 1.521(2) . ?
C13 C14 1.525(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.518(2) . ?
C16 C18 1.524(2) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.4006(17) . ?
C19 C24 1.4031(17) . ?
C20 C21 1.3887(17) . ?
C20 C25 1.5226(17) . ?
C21 C22 1.383(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.3979(17) . ?
C23 H23 0.9500 . ?
C24 C28 1.5148(18) . ?
C25 C27 1.490(2) . ?
C25 C26 1.509(2) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.515(2) . ?
C28 C29 1.526(2) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C33 1.489(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.486(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.485(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.486(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.488(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.502(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C60 C66 1.444(8) . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C60A C61A 1.283(13) . ?
C60A C65A 1.420(12) . ?
C60A C66A 1.485(13) . ?
C61A C62A 1.480(13) . ?
C61A H61A 0.9500 . ?
C62A C63A 1.295(11) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.408(12) . ?
C63A H63A 0.9500 . ?
C64A C65A 1.379(12) . ?
C64A H64A 0.9500 . ?
C65A H65A 0.9500 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C70 C76 1.505(4) . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C70A C75A 1.3900 . ?
C70A C71A 1.3900 . ?
C70A C76A 1.466(11) . ?
C75A C74A 1.3900 . ?
C75A H75A 0.9500 . ?
C74A C73A 1.3900 . ?
C74A H74A 0.9500 . ?
C73A C72A 1.3900 . ?
C73A H73A 0.9500 . ?
C72A C71A 1.3900 . ?
C72A H72A 0.9500 . ?
C71A H71A 0.9500 . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 0.9800 . ?
C70B C75B 1.360(15) . ?
C70B C71B 1.411(11) . ?
C70B C76B 1.482(13) . ?
C71B C72B 1.342(12) . ?
C71B H71B 0.9500 . ?
C72B C73B 1.404(15) . ?
C72B H72B 0.9500 . ?
C73B C74B 1.391(14) . ?
C73B H73B 0.9500 . ?
C74B C75B 1.393(15) . ?
C74B H74B 0.9500 . ?
C75B H75B 0.9500 . ?
C76B H76G 0.9800 . ?
C76B H76H 0.9800 . ?
C76B H76I 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
O1A P1A C31A 104.2(3) . . ?
O1A P1A C1 108.04(10) . . ?
C31A P1A C1 93.3(5) . . ?
O1A P1A K1 53.37(8) . . ?
C31A P1A K1 110.3(4) . . ?
C1 P1A K1 152.29(7) . . ?
P1A O1A K1 99.55(10) . . ?
N1A C31A P1A 165.9(14) . . ?
O1B P1B C1 106.34(12) . . ?
O1B P1B C31B 104.6(8) . . ?
C1 P1B C31B 89.9(6) . . ?
O1B P1B K1 49.64(9) . . ?
C1 P1B K1 148.36(9) . . ?
C31B P1B K1 114.1(7) . . ?
P1B O1B K1 104.10(12) . . ?
N1B C31B P1B 157.0(12) . . ?
O1B K1 O2 79.05(5) . . ?
O1A K1 O2 76.89(4) . . ?
O1B K1 O6 80.85(5) . . ?
O1A K1 O6 118.77(4) . . ?
O2 K1 O6 120.89(3) . . ?
O1B K1 O4 121.48(5) . . ?
O1A K1 O4 85.37(4) . . ?
O2 K1 O4 120.29(3) . . ?
O6 K1 O4 117.68(3) . . ?
O1B K1 O7 72.09(5) . . ?
O1A K1 O7 107.30(4) . . ?
O2 K1 O7 60.02(3) . . ?
O6 K1 O7 60.94(3) . . ?
O4 K1 O7 166.41(3) . . ?
O1B K1 O5 117.26(5) . . ?
O1A K1 O5 119.44(4) . . ?
O2 K1 O5 162.29(3) . . ?
O6 K1 O5 59.44(3) . . ?
O4 K1 O5 58.80(3) . . ?
O7 K1 O5 116.20(3) . . ?
O1B K1 O3 109.55(5) . . ?
O1A K1 O3 72.28(4) . . ?
O2 K1 O3 59.64(3) . . ?
O6 K1 O3 168.94(3) . . ?
O4 K1 O3 60.66(3) . . ?
O7 K1 O3 117.75(3) . . ?
O5 K1 O3 116.26(3) . . ?
O1A K1 P1A 27.08(4) . . ?
O2 K1 P1A 70.54(3) . . ?
O6 K1 P1A 98.56(3) . . ?
O4 K1 P1A 111.45(3) . . ?
O7 K1 P1A 81.79(3) . . ?
O5 K1 P1A 127.07(3) . . ?
O3 K1 P1A 91.96(3) . . ?
O1B K1 P1B 26.26(5) . . ?
O2 K1 P1B 69.36(4) . . ?
O6 K1 P1B 106.77(4) . . ?
O4 K1 P1B 104.19(4) . . ?
O7 K1 P1B 88.72(4) . . ?
O5 K1 P1B 128.32(4) . . ?
O3 K1 P1B 83.93(4) . . ?
O1B K1 C41 60.67(5) . . ?
O1A K1 C41 102.37(4) . . ?
O2 K1 C41 79.53(4) . . ?
O6 K1 C41 42.55(3) . . ?
O4 K1 C41 160.08(4) . . ?
O7 K1 C41 23.30(4) . . ?
O5 K1 C41 101.83(3) . . ?
O3 K1 C41 139.10(4) . . ?
P1A K1 C41 75.33(4) . . ?
P1B K1 C41 83.81(4) . . ?
O1B K1 C34 106.22(5) . . ?
O1A K1 C34 63.83(4) . . ?
O2 K1 C34 79.94(4) . . ?
O6 K1 C34 159.15(4) . . ?
O4 K1 C34 41.80(4) . . ?
O7 K1 C34 139.74(4) . . ?
O5 K1 C34 100.53(4) . . ?
O3 K1 C34 23.04(3) . . ?
P1A K1 C34 89.18(4) . . ?
P1B K1 C34 80.40(4) . . ?
C41 K1 C34 157.49(4) . . ?
C43 O2 C32 113.30(12) . . ?
C43 O2 K1 120.57(10) . . ?
C32 O2 K1 121.41(9) . . ?
C42 O7 C41 111.19(11) . . ?
C42 O7 K1 109.57(8) . . ?
C41 O7 K1 103.88(8) . . ?
C33 O3 C34 112.14(12) . . ?
C33 O3 K1 106.22(7) . . ?
C34 O3 K1 104.03(8) . . ?
C35 O4 C36 112.84(12) . . ?
C35 O4 K1 117.32(9) . . ?
C36 O4 K1 119.67(8) . . ?
C38 O5 C37 112.77(13) . . ?
C38 O5 K1 112.74(8) . . ?
C37 O5 K1 112.67(8) . . ?
C40 O6 C39 112.48(12) . . ?
C40 O6 K1 118.16(9) . . ?
C39 O6 K1 118.84(8) . . ?
C6 C1 C2 119.42(10) . . ?
C6 C1 P1B 111.76(10) . . ?
C2 C1 P1B 128.81(10) . . ?
C6 C1 P1A 127.21(9) . . ?
C2 C1 P1A 113.23(9) . . ?
C3 C2 C1 119.25(10) . . ?
C3 C2 C7 117.47(10) . . ?
C1 C2 C7 123.16(10) . . ?
C4 C3 C2 121.04(11) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.63(11) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.03(11) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.42(10) . . ?
C5 C6 C19 117.22(10) . . ?
C1 C6 C19 123.21(10) . . ?
C8 C7 C12 120.46(11) . . ?
C8 C7 C2 120.74(10) . . ?
C12 C7 C2 118.73(10) . . ?
C9 C8 C7 118.50(11) . . ?
C9 C8 C13 119.21(11) . . ?
C7 C8 C13 122.29(10) . . ?
C10 C9 C8 121.33(12) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 119.88(12) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 121.21(12) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 118.60(11) . . ?
C11 C12 C16 119.98(11) . . ?
C7 C12 C16 121.42(10) . . ?
C8 C13 C15 110.88(11) . . ?
C8 C13 C14 112.71(12) . . ?
C15 C13 C14 109.83(12) . . ?
C8 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 111.86(11) . . ?
C12 C16 C18 113.27(11) . . ?
C17 C16 C18 109.86(11) . . ?
C12 C16 H16 107.2 . . ?
C17 C16 H16 107.2 . . ?
C18 C16 H16 107.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.51(10) . . ?
C20 C19 C6 118.83(10) . . ?
C24 C19 C6 120.54(10) . . ?
C21 C20 C19 118.88(12) . . ?
C21 C20 C25 119.51(11) . . ?
C19 C20 C25 121.61(10) . . ?
C22 C21 C20 120.93(13) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 120.05(12) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 121.05(13) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 118.57(12) . . ?
C23 C24 C28 119.49(12) . . ?
C19 C24 C28 121.94(11) . . ?
C27 C25 C26 110.53(16) . . ?
C27 C25 C20 112.65(12) . . ?
C26 C25 C20 112.49(12) . . ?
C27 C25 H25 106.9 . . ?
C26 C25 H25 106.9 . . ?
C20 C25 H25 106.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C24 110.82(12) . . ?
C30 C28 C29 110.11(13) . . ?
C24 C28 C29 112.44(12) . . ?
C30 C28 H28 107.8 . . ?
C24 C28 H28 107.8 . . ?
C29 C28 H28 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C32 C33 108.44(12) . . ?
O2 C32 H32A 110.0 . . ?
C33 C32 H32A 110.0 . . ?
O2 C32 H32B 110.0 . . ?
C33 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
O3 C33 C32 109.18(13) . . ?
O3 C33 H33A 109.8 . . ?
C32 C33 H33A 109.8 . . ?
O3 C33 H33B 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
O3 C34 C35 108.85(14) . . ?
O3 C34 K1 52.92(6) . . ?
C35 C34 K1 82.16(8) . . ?
O3 C34 H34A 109.9 . . ?
C35 C34 H34A 109.9 . . ?
K1 C34 H34A 162.4 . . ?
O3 C34 H34B 109.9 . . ?
C35 C34 H34B 109.9 . . ?
K1 C34 H34B 77.9 . . ?
H34A C34 H34B 108.3 . . ?
O4 C35 C34 108.63(13) . . ?
O4 C35 H35A 110.0 . . ?
C34 C35 H35A 110.0 . . ?
O4 C35 H35B 110.0 . . ?
C34 C35 H35B 110.0 . . ?
H35A C35 H35B 108.3 . . ?
O4 C36 C37 107.92(13) . . ?
O4 C36 H36A 110.1 . . ?
C37 C36 H36A 110.1 . . ?
O4 C36 H36B 110.1 . . ?
C37 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
O5 C37 C36 108.46(13) . . ?
O5 C37 H37A 110.0 . . ?
C36 C37 H37A 110.0 . . ?
O5 C37 H37B 110.0 . . ?
C36 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
O5 C38 C39 108.44(13) . . ?
O5 C38 H38A 110.0 . . ?
C39 C38 H38A 110.0 . . ?
O5 C38 H38B 110.0 . . ?
C39 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
O6 C39 C38 108.63(13) . . ?
O6 C39 H39A 110.0 . . ?
C38 C39 H39A 110.0 . . ?
O6 C39 H39B 110.0 . . ?
C38 C39 H39B 110.0 . . ?
H39A C39 H39B 108.3 . . ?
O6 C40 C41 109.25(12) . . ?
O6 C40 H40A 109.8 . . ?
C41 C40 H40A 109.8 . . ?
O6 C40 H40B 109.8 . . ?
C41 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
O7 C41 C40 109.25(13) . . ?
O7 C41 K1 52.82(6) . . ?
C40 C41 K1 83.01(8) . . ?
O7 C41 H41A 109.8 . . ?
C40 C41 H41A 109.8 . . ?
K1 C41 H41A 77.5 . . ?
O7 C41 H41B 109.8 . . ?
C40 C41 H41B 109.8 . . ?
K1 C41 H41B 162.1 . . ?
H41A C41 H41B 108.3 . . ?
O7 C42 C43 109.20(13) . . ?
O7 C42 H42A 109.8 . . ?
C43 C42 H42A 109.8 . . ?
O7 C42 H42B 109.8 . . ?
C43 C42 H42B 109.8 . . ?
H42A C42 H42B 108.3 . . ?
O2 C43 C42 108.03(13) . . ?
O2 C43 H43A 110.1 . . ?
C42 C43 H43A 110.1 . . ?
O2 C43 H43B 110.1 . . ?
C42 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
C61 C60 C65 120.0 . . ?
C61 C60 C66 121.1(5) . . ?
C65 C60 C66 118.8(5) . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C60 120.0 . . ?
C64 C65 H65 120.0 . . ?
C60 C65 H65 120.0 . . ?
C60 C66 H66A 109.5 . . ?
C60 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C60 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61A C60A C65A 121.5(9) . . ?
C61A C60A C66A 129.0(11) . . ?
C65A C60A C66A 109.3(11) . . ?
C60A C61A C62A 122.3(7) . . ?
C60A C61A H61A 118.9 . . ?
C62A C61A H61A 118.9 . . ?
C63A C62A C61A 116.8(8) . . ?
C63A C62A H62A 121.6 . . ?
C61A C62A H62A 121.6 . . ?
C62A C63A C64A 121.2(10) . . ?
C62A C63A H63A 119.4 . . ?
C64A C63A H63A 119.4 . . ?
C65A C64A C63A 122.3(8) . . ?
C65A C64A H64A 118.9 . . ?
C63A C64A H64A 118.9 . . ?
C64A C65A C60A 115.8(10) . . ?
C64A C65A H65A 122.1 . . ?
C60A C65A H65A 122.1 . . ?
C60A C66A H66D 109.5 . . ?
C60A C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C60A C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C71 C70 C75 120.0 . . ?
C71 C70 C76 119.9(3) . . ?
C75 C70 C76 120.1(3) . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C70 120.0 . . ?
C74 C75 H75 120.0 . . ?
C70 C75 H75 120.0 . . ?
C70 C76 H76A 109.5 . . ?
C70 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C70 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75A C70A C71A 120.0 . . ?
C75A C70A C76A 119.2(8) . . ?
C71A C70A C76A 120.8(8) . . ?
C70A C75A C74A 120.0 . . ?
C70A C75A H75A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C73A C74A C75A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C72A C73A C74A 120.0 . . ?
C72A C73A K1 131.1(6) . 4_565 ?
C74A C73A K1 87.9(4) . 4_565 ?
C72A C73A H73A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
K1 C73A H73A 51.6 4_565 . ?
C71A C72A C73A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C72A C71A C70A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C70A C76A H76D 109.5 . . ?
C70A C76A H76E 109.5 . . ?
H76D C76A H76E 109.5 . . ?
C70A C76A H76F 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
C75B C70B C71B 115.5(11) . . ?
C75B C70B C76B 125.1(13) . . ?
C71B C70B C76B 119.2(13) . . ?
C72B C71B C70B 121.5(12) . . ?
C72B C71B H71B 119.3 . . ?
C70B C71B H71B 119.3 . . ?
C71B C72B C73B 122.6(12) . . ?
C71B C72B H72B 118.7 . . ?
C73B C72B H72B 118.7 . . ?
C74B C73B C72B 116.9(14) . . ?
C74B C73B H73B 121.6 . . ?
C72B C73B H73B 121.6 . . ?
C73B C74B C75B 118.9(14) . . ?
C73B C74B H74B 120.5 . . ?
C75B C74B H74B 120.5 . . ?
C70B C75B C74B 124.4(13) . . ?
C70B C75B H75B 117.8 . . ?
C74B C75B H75B 117.8 . . ?
C70B C76B H76G 109.5 . . ?
C70B C76B H76H 109.5 . . ?
H76G C76B H76H 109.5 . . ?
C70B C76B H76I 109.5 . . ?
H76G C76B H76I 109.5 . . ?
H76H C76B H76I 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
C31A P1A O1A K1 105.0(6) . . . . ?
C1 P1A O1A K1 -156.65(7) . . . . ?
O1A P1A C31A N1A -142(5) . . . . ?
C1 P1A C31A N1A 108(5) . . . . ?
K1 P1A C31A N1A -87(5) . . . . ?
C1 P1B O1B K1 156.23(9) . . . . ?
C31B P1B O1B K1 -109.5(5) . . . . ?
O1B P1B C31B N1B 114(5) . . . . ?
C1 P1B C31B N1B -139(5) . . . . ?
K1 P1B C31B N1B 62(6) . . . . ?
O1B P1B C1 C6 -148.76(13) . . . . ?
C31B P1B C1 C6 106.0(7) . . . . ?
K1 P1B C1 C6 -112.92(16) . . . . ?
O1B P1B C1 C2 29.68(19) . . . . ?
C31B P1B C1 C2 -75.5(7) . . . . ?
K1 P1B C1 C2 65.5(2) . . . . ?
O1A P1A C1 C6 -21.73(16) . . . . ?
C31A P1A C1 C6 84.4(4) . . . . ?
K1 P1A C1 C6 -64.9(2) . . . . ?
O1A P1A C1 C2 153.86(11) . . . . ?
C31A P1A C1 C2 -100.0(4) . . . . ?
K1 P1A C1 C2 110.71(15) . . . . ?
C6 C1 C2 C3 -4.82(17) . . . . ?
P1B C1 C2 C3 176.84(12) . . . . ?
P1A C1 C2 C3 179.20(10) . . . . ?
C6 C1 C2 C7 171.20(10) . . . . ?
P1B C1 C2 C7 -7.14(18) . . . . ?
P1A C1 C2 C7 -4.77(15) . . . . ?
C1 C2 C3 C4 1.56(18) . . . . ?
C7 C2 C3 C4 -174.69(12) . . . . ?
C2 C3 C4 C5 2.2(2) . . . . ?
C3 C4 C5 C6 -2.7(2) . . . . ?
C4 C5 C6 C1 -0.64(18) . . . . ?
C4 C5 C6 C19 175.11(11) . . . . ?
C2 C1 C6 C5 4.37(17) . . . . ?
P1B C1 C6 C5 -177.02(11) . . . . ?
P1A C1 C6 C5 179.73(11) . . . . ?
C2 C1 C6 C19 -171.12(10) . . . . ?
P1B C1 C6 C19 7.49(15) . . . . ?
P1A C1 C6 C19 4.23(18) . . . . ?
C3 C2 C7 C8 -81.47(14) . . . . ?
C1 C2 C7 C8 102.44(14) . . . . ?
C3 C2 C7 C12 95.62(13) . . . . ?
C1 C2 C7 C12 -80.47(14) . . . . ?
C12 C7 C8 C9 -0.30(18) . . . . ?
C2 C7 C8 C9 176.74(11) . . . . ?
C12 C7 C8 C13 -179.19(11) . . . . ?
C2 C7 C8 C13 -2.15(18) . . . . ?
C7 C8 C9 C10 -1.2(2) . . . . ?
C13 C8 C9 C10 177.75(13) . . . . ?
C8 C9 C10 C11 1.4(2) . . . . ?
C9 C10 C11 C12 -0.2(2) . . . . ?
C10 C11 C12 C7 -1.24(19) . . . . ?
C10 C11 C12 C16 179.13(12) . . . . ?
C8 C7 C12 C11 1.47(17) . . . . ?
C2 C7 C12 C11 -175.62(11) . . . . ?
C8 C7 C12 C16 -178.90(11) . . . . ?
C2 C7 C12 C16 4.01(16) . . . . ?
C9 C8 C13 C15 -76.69(16) . . . . ?
C7 C8 C13 C15 102.20(14) . . . . ?
C9 C8 C13 C14 46.91(17) . . . . ?
C7 C8 C13 C14 -134.20(13) . . . . ?
C11 C12 C16 C17 88.90(15) . . . . ?
C7 C12 C16 C17 -90.72(14) . . . . ?
C11 C12 C16 C18 -35.92(17) . . . . ?
C7 C12 C16 C18 144.46(12) . . . . ?
C5 C6 C19 C20 -92.91(14) . . . . ?
C1 C6 C19 C20 82.67(15) . . . . ?
C5 C6 C19 C24 83.08(15) . . . . ?
C1 C6 C19 C24 -101.33(14) . . . . ?
C24 C19 C20 C21 -0.50(19) . . . . ?
C6 C19 C20 C21 175.49(12) . . . . ?
C24 C19 C20 C25 179.30(12) . . . . ?
C6 C19 C20 C25 -4.71(18) . . . . ?
C19 C20 C21 C22 -0.2(2) . . . . ?
C25 C20 C21 C22 180.00(13) . . . . ?
C20 C21 C22 C23 0.8(2) . . . . ?
C21 C22 C23 C24 -0.7(2) . . . . ?
C22 C23 C24 C19 0.0(2) . . . . ?
C22 C23 C24 C28 179.87(14) . . . . ?
C20 C19 C24 C23 0.58(19) . . . . ?
C6 C19 C24 C23 -175.35(12) . . . . ?
C20 C19 C24 C28 -179.24(12) . . . . ?
C6 C19 C24 C28 4.84(19) . . . . ?
C21 C20 C25 C27 -75.05(19) . . . . ?
C19 C20 C25 C27 105.16(18) . . . . ?
C21 C20 C25 C26 50.69(19) . . . . ?
C19 C20 C25 C26 -129.11(16) . . . . ?
C23 C24 C28 C30 73.25(17) . . . . ?
C19 C24 C28 C30 -106.94(15) . . . . ?
C23 C24 C28 C29 -50.47(18) . . . . ?
C19 C24 C28 C29 129.34(14) . . . . ?
C43 O2 C32 C33 -172.27(14) . . . . ?
K1 O2 C32 C33 31.96(16) . . . . ?
C34 O3 C33 C32 174.56(12) . . . . ?
K1 O3 C33 C32 61.54(12) . . . . ?
O2 C32 C33 O3 -64.25(16) . . . . ?
C33 O3 C34 C35 -178.35(12) . . . . ?
K1 O3 C34 C35 -63.98(13) . . . . ?
C33 O3 C34 K1 -114.36(10) . . . . ?
C36 O4 C35 C34 177.84(14) . . . . ?
K1 O4 C35 C34 -36.86(17) . . . . ?
O3 C34 C35 O4 71.30(17) . . . . ?
K1 C34 C35 O4 24.93(12) . . . . ?
C35 O4 C36 C37 -171.84(14) . . . . ?
K1 O4 C36 C37 43.76(16) . . . . ?
C38 O5 C37 C36 -177.40(12) . . . . ?
K1 O5 C37 C36 53.58(14) . . . . ?
O4 C36 C37 O5 -63.90(16) . . . . ?
C37 O5 C38 C39 -179.66(12) . . . . ?
K1 O5 C38 C39 -50.67(14) . . . . ?
C40 O6 C39 C38 169.54(14) . . . . ?
K1 O6 C39 C38 -46.29(16) . . . . ?
O5 C38 C39 O6 63.94(16) . . . . ?
C39 O6 C40 C41 175.31(14) . . . . ?
K1 O6 C40 C41 30.88(18) . . . . ?
C42 O7 C41 C40 -177.49(13) . . . . ?
K1 O7 C41 C40 64.75(13) . . . . ?
C42 O7 C41 K1 117.76(11) . . . . ?
O6 C40 C41 O7 -67.50(18) . . . . ?
O6 C40 C41 K1 -20.94(12) . . . . ?
C41 O7 C42 C43 -170.12(13) . . . . ?
K1 O7 C42 C43 -55.86(14) . . . . ?
C32 O2 C43 C42 164.63(14) . . . . ?
K1 O2 C43 C42 -39.38(19) . . . . ?
O7 C42 C43 O2 63.90(19) . . . . ?
C65 C60 C61 C62 0.0 . . . . ?
C66 C60 C61 C62 176.5(6) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C60 0.0 . . . . ?
C61 C60 C65 C64 0.0 . . . . ?
C66 C60 C65 C64 -176.5(6) . . . . ?
C65A C60A C61A C62A -0.6(9) . . . . ?
C66A C60A C61A C62A -175.3(9) . . . . ?
C60A C61A C62A C63A -2.8(9) . . . . ?
C61A C62A C63A C64A 4.8(10) . . . . ?
C62A C63A C64A C65A -3.8(12) . . . . ?
C63A C64A C65A C60A 0.3(11) . . . . ?
C61A C60A C65A C64A 1.7(10) . . . . ?
C66A C60A C65A C64A 177.4(8) . . . . ?
C75 C70 C71 C72 0.0 . . . . ?
C76 C70 C71 C72 -180.0(3) . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C70 0.0 . . . . ?
C71 C70 C75 C74 0.0 . . . . ?
C76 C70 C75 C74 180.0(3) . . . . ?
C71A C70A C75A C74A 0.0 . . . . ?
C76A C70A C75A C74A -179.9(10) . . . . ?
C70A C75A C74A C73A 0.0 . . . . ?
C75A C74A C73A C72A 0.0 . . . . ?
C75A C74A C73A K1 -137.6(7) . . . 4_565 ?
C74A C73A C72A C71A 0.0 . . . . ?
K1 C73A C72A C71A 116.6(6) 4_565 . . . ?
C73A C72A C71A C70A 0.0 . . . . ?
C75A C70A C71A C72A 0.0 . . . . ?
C76A C70A C71A C72A 179.9(10) . . . . ?
C75B C70B C71B C72B -1(2) . . . . ?
C76B C70B C71B C72B -177.7(12) . . . . ?
C70B C71B C72B C73B 1(2) . . . . ?
C71B C72B C73B C74B -3(2) . . . . ?
C72B C73B C74B C75B 4(2) . . . . ?
C71B C70B C75B C74B 3(3) . . . . ?
C76B C70B C75B C74B 179.1(16) . . . . ?
C73B C74B C75B C70B -4(2) . . . . ?

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_ax2705abs_a-cn_DippTerPO2_CN_NC_K_18-c-6_cmpd2O2
_database_code_depnum_ccdc_archive 'CCDC 2401213'
loop_
_audit_author_name
_audit_author_address
'Christian Hering-Junghans'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2024-11-07 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2024-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H61 K N O8 P, 2(C7 H8)'
_chemical_formula_sum            'C57 H77 K N O8 P'
_chemical_formula_weight         974.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4129(4)
_cell_length_b                   14.6924(6)
_cell_length_c                   19.2865(8)
_cell_angle_alpha                98.680(2)
_cell_angle_beta                 90.422(2)
_cell_angle_gamma                110.288(2)
_cell_volume                     2730.22(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      2.32
_cell_measurement_theta_min      66.51
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  0.8642
_exptl_absorpt_correction_T_min  0.7679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55387
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.630
_diffrn_reflns_theta_max         66.630
_diffrn_reflns_theta_min         2.322
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_source         microfocus
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8242
_reflns_number_total             9646
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         9646
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+0.3910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0974
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{C31, N1A}
{N1, C31A}
2. Uiso/Uaniso restraints and constraints
Uanis(C31) = Uanis(N1A)
Uanis(N1) = Uanis(C31A)
Uanis(C50A) = Uanis(C50B)
3. Same fragment restrains
{C44A, C45A, C46A, C47A, C48A, C49A, C50A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C44B, C45B, C46B, C47B, C48B, C49B, C50B}
4. Others
 Sof(C44B)=Sof(C45B)=Sof(H45B)=Sof(C46B)=Sof(H46B)=Sof(C47B)=Sof(H47B)=
 Sof(C48B)=Sof(H48B)=Sof(C49B)=Sof(H49B)=Sof(C50B)=Sof(H50D)=Sof(H50E)=
 Sof(H50F)=1-FVAR(1)
 Sof(C44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=
 Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(H50B)=
 Sof(H50C)=FVAR(1)
 Sof(N1A)=Sof(C31A)=1-FVAR(2)
 Sof(C31)=Sof(N1)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28)
5.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C21(H21), C22(H22),
 C23(H23), C45A(H45A), C46A(H46A), C47A(H47A), C48A(H48A), C49A(H49A),
 C45B(H45B), C46B(H46B), C47B(H47B), C48B(H48B), C49B(H49B), C52(H52), C53(H53),
  C54(H54), C55(H55), C56(H56)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C50A(H50A,H50B,H50C), C50B(H50D,H50E,H50F), C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.14609(12) 0.25064(9) 0.72399(7) 0.0205(3) Uani 1 1 d . . . . .
C2 C 0.14555(13) 0.19315(10) 0.77659(7) 0.0229(3) Uani 1 1 d . . . . .
C3 C 0.15802(14) 0.10130(10) 0.75782(7) 0.0254(3) Uani 1 1 d . . . . .
H3 H 0.158311 0.062847 0.793205 0.030 Uiso 1 1 calc R U . . .
C4 C 0.16999(14) 0.06513(10) 0.68862(8) 0.0262(3) Uani 1 1 d . . . . .
H4 H 0.173992 0.001121 0.676321 0.031 Uiso 1 1 calc R U . . .
C5 C 0.17609(13) 0.12283(10) 0.63749(7) 0.0239(3) Uani 1 1 d . . . . .
H5 H 0.186840 0.098592 0.590198 0.029 Uiso 1 1 calc R U . . .
C6 C 0.16673(12) 0.21606(10) 0.65407(7) 0.0207(3) Uani 1 1 d . . . . .
C7 C 0.13998(15) 0.22502(10) 0.85425(7) 0.0250(3) Uani 1 1 d . . . . .
C8 C 0.01776(16) 0.18595(11) 0.88694(8) 0.0286(3) Uani 1 1 d . . . . .
C9 C 0.01892(17) 0.20785(12) 0.96008(8) 0.0341(3) Uani 1 1 d . . . . .
H9 H -0.062912 0.181054 0.983036 0.041 Uiso 1 1 calc R U . . .
C10 C 0.13755(18) 0.26796(13) 0.99944(8) 0.0370(4) Uani 1 1 d . . . . .
H10 H 0.137088 0.281750 1.049150 0.044 Uiso 1 1 calc R U . . .
C11 C 0.25725(17) 0.30818(12) 0.96643(8) 0.0343(3) Uani 1 1 d . . . . .
H11 H 0.337956 0.350258 0.993854 0.041 Uiso 1 1 calc R U . . .
C12 C 0.26107(15) 0.28787(11) 0.89370(8) 0.0285(3) Uani 1 1 d . . . . .
C13 C -0.11560(16) 0.12132(12) 0.84487(8) 0.0330(3) Uani 1 1 d . . . . .
H13 H -0.103081 0.130461 0.794707 0.040 Uiso 1 1 calc R U . . .
C14 C -0.23719(18) 0.15169(16) 0.86817(9) 0.0450(4) Uani 1 1 d . . . . .
H14A H -0.316433 0.116508 0.834698 0.067 Uiso 1 1 calc R U . . .
H14B H -0.212605 0.222706 0.869727 0.067 Uiso 1 1 calc R U . . .
H14C H -0.260365 0.135284 0.914991 0.067 Uiso 1 1 calc R U . . .
C15 C -0.1485(2) 0.01235(14) 0.84724(10) 0.0469(4) Uani 1 1 d . . . . .
H15A H -0.074227 -0.007936 0.827540 0.070 Uiso 1 1 calc R U . . .
H15B H -0.234721 -0.026205 0.819630 0.070 Uiso 1 1 calc R U . . .
H15C H -0.157523 0.001139 0.896074 0.070 Uiso 1 1 calc R U . . .
C16 C 0.39361(16) 0.33251(12) 0.85836(8) 0.0327(3) Uani 1 1 d . . . . .
H16 H 0.366958 0.337947 0.809651 0.039 Uiso 1 1 calc R U . . .
C17 C 0.47753(18) 0.26473(16) 0.85118(10) 0.0462(4) Uani 1 1 d . . . . .
H17A H 0.503820 0.256179 0.897990 0.069 Uiso 1 1 calc R U . . .
H17B H 0.560261 0.293981 0.826688 0.069 Uiso 1 1 calc R U . . .
H17C H 0.422293 0.200604 0.824249 0.069 Uiso 1 1 calc R U . . .
C18 C 0.48005(19) 0.43607(15) 0.89440(10) 0.0499(4) Uani 1 1 d . . . . .
H18A H 0.422918 0.477152 0.900124 0.075 Uiso 1 1 calc R U . . .
H18B H 0.556272 0.464549 0.865581 0.075 Uiso 1 1 calc R U . . .
H18C H 0.516470 0.432987 0.940647 0.075 Uiso 1 1 calc R U . . .
C19 C 0.19274(13) 0.27516(10) 0.59483(7) 0.0213(3) Uani 1 1 d . . . . .
C20 C 0.32828(14) 0.33593(10) 0.58697(7) 0.0238(3) Uani 1 1 d . . . . .
C21 C 0.35550(14) 0.38424(10) 0.52912(8) 0.0274(3) Uani 1 1 d . . . . .
H21 H 0.446532 0.425860 0.523656 0.033 Uiso 1 1 calc R U . . .
C22 C 0.25208(16) 0.37270(11) 0.47931(8) 0.0298(3) Uani 1 1 d . . . . .
H22 H 0.272398 0.406039 0.439985 0.036 Uiso 1 1 calc R U . . .
C23 C 0.11875(15) 0.31229(11) 0.48704(7) 0.0272(3) Uani 1 1 d . . . . .
H23 H 0.048135 0.304409 0.452735 0.033 Uiso 1 1 calc R U . . .
C24 C 0.08713(14) 0.26299(10) 0.54457(7) 0.0231(3) Uani 1 1 d . . . . .
C25 C 0.44503(14) 0.35072(11) 0.64043(8) 0.0277(3) Uani 1 1 d . . . . .
H25 H 0.408736 0.303815 0.674181 0.033 Uiso 1 1 calc R U . . .
C26 C 0.56557(17) 0.32898(14) 0.60661(10) 0.0412(4) Uani 1 1 d . . . . .
H26A H 0.532510 0.263132 0.578234 0.062 Uiso 1 1 calc R U . . .
H26B H 0.633029 0.332000 0.643394 0.062 Uiso 1 1 calc R U . . .
H26C H 0.608543 0.377851 0.576478 0.062 Uiso 1 1 calc R U . . .
C27 C 0.49389(16) 0.45485(13) 0.68230(9) 0.0398(4) Uani 1 1 d . . . . .
H27A H 0.561330 0.460521 0.719922 0.060 Uiso 1 1 calc R U . . .
H27B H 0.415440 0.468644 0.702818 0.060 Uiso 1 1 calc R U . . .
H27C H 0.536250 0.502198 0.651010 0.060 Uiso 1 1 calc R U . . .
C28 C -0.05987(14) 0.19648(10) 0.55095(7) 0.0253(3) Uani 1 1 d . . . . .
H28 H -0.064515 0.174391 0.597740 0.030 Uiso 1 1 calc R U . . .
C29 C -0.16169(16) 0.24968(12) 0.54789(10) 0.0382(4) Uani 1 1 d . . . . .
H29A H -0.131171 0.310419 0.582354 0.057 Uiso 1 1 calc R U . . .
H29B H -0.252471 0.207092 0.558681 0.057 Uiso 1 1 calc R U . . .
H29C H -0.166847 0.265699 0.500673 0.057 Uiso 1 1 calc R U . . .
C30 C -0.10211(17) 0.10516(12) 0.49465(9) 0.0385(4) Uani 1 1 d . . . . .
H30A H -0.100343 0.124610 0.448142 0.058 Uiso 1 1 calc R U . . .
H30B H -0.195065 0.062002 0.501754 0.058 Uiso 1 1 calc R U . . .
H30C H -0.038109 0.070087 0.497792 0.058 Uiso 1 1 calc R U . . .
C31 C -0.06927(15) 0.31876(10) 0.74041(8) 0.0341(4) Uani 0.37(2) 1 d . . P A 3
N1 N -0.18736(17) 0.29546(14) 0.73768(11) 0.0478(5) Uani 0.37(2) 1 d . . P A 3
C32 C 0.57718(17) 0.74211(14) 0.87452(9) 0.0408(4) Uani 1 1 d . . . . .
H32A H 0.668803 0.794012 0.885428 0.049 Uiso 1 1 calc R U . . .
H32B H 0.586716 0.677593 0.875625 0.049 Uiso 1 1 calc R U . . .
C33 C 0.48022(19) 0.75880(14) 0.92746(9) 0.0424(4) Uani 1 1 d . . . . .
H33A H 0.520447 0.765879 0.975511 0.051 Uiso 1 1 calc R U . . .
H33B H 0.463451 0.820041 0.922944 0.051 Uiso 1 1 calc R U . . .
C34 C 0.2603(2) 0.68626(16) 0.96690(9) 0.0468(4) Uani 1 1 d . . . . .
H34A H 0.244260 0.748925 0.967270 0.056 Uiso 1 1 calc R U . . .
H34B H 0.298560 0.686699 1.014144 0.056 Uiso 1 1 calc R U . . .
C35 C 0.12709(19) 0.60128(15) 0.94982(9) 0.0428(4) Uani 1 1 d . . . . .
H35A H 0.144655 0.538659 0.940174 0.051 Uiso 1 1 calc R U . . .
H35B H 0.068098 0.598638 0.990034 0.051 Uiso 1 1 calc R U . . .
C36 C -0.06566(17) 0.53668(13) 0.86954(9) 0.0375(3) Uani 1 1 d . . . . .
H36A H -0.127998 0.532687 0.908392 0.045 Uiso 1 1 calc R U . . .
H36B H -0.049780 0.473503 0.859077 0.045 Uiso 1 1 calc R U . . .
C37 C -0.12900(17) 0.55523(14) 0.80579(9) 0.0412(4) Uani 1 1 d . . . . .
H37A H -0.219039 0.502561 0.791918 0.049 Uiso 1 1 calc R U . . .
H37B H -0.143650 0.618871 0.816039 0.049 Uiso 1 1 calc R U . . .
C38 C -0.09574(16) 0.56420(13) 0.68508(9) 0.0360(3) Uani 1 1 d . . . . .
H38A H -0.097923 0.631206 0.686015 0.043 Uiso 1 1 calc R U . . .
H38B H -0.190833 0.516630 0.676048 0.043 Uiso 1 1 calc R U . . .
C39 C -0.00847(16) 0.54238(11) 0.62830(8) 0.0323(3) Uani 1 1 d . . . . .
H39A H -0.000550 0.477488 0.629904 0.039 Uiso 1 1 calc R U . . .
H39B H -0.051523 0.539968 0.581794 0.039 Uiso 1 1 calc R U . . .
C40 C 0.21570(17) 0.59066(12) 0.59103(8) 0.0327(3) Uani 1 1 d . . . . .
H40A H 0.181444 0.583675 0.541788 0.039 Uiso 1 1 calc R U . . .
H40B H 0.220900 0.526828 0.598592 0.039 Uiso 1 1 calc R U . . .
C41 C 0.35538(17) 0.66895(12) 0.60413(8) 0.0349(3) Uani 1 1 d . . . . .
H41A H 0.415294 0.657307 0.566804 0.042 Uiso 1 1 calc R U . . .
H41B H 0.348285 0.734259 0.603318 0.042 Uiso 1 1 calc R U . . .
C42 C 0.54851(17) 0.73614(13) 0.68458(9) 0.0374(3) Uani 1 1 d . . . . .
H42A H 0.547502 0.803708 0.687222 0.045 Uiso 1 1 calc R U . . .
H42B H 0.606197 0.724600 0.646079 0.045 Uiso 1 1 calc R U . . .
C43 C 0.60678(16) 0.72510(13) 0.75307(9) 0.0385(4) Uani 1 1 d . . . . .
H43A H 0.607700 0.657528 0.750530 0.046 Uiso 1 1 calc R U . . .
H43B H 0.702236 0.771878 0.762818 0.046 Uiso 1 1 calc R U . . .
C44A C 0.2361(6) 0.9576(4) 0.8895(3) 0.0447(13) Uani 0.803(4) 1 d D . P B 1
C45A C 0.1287(7) 0.8819(6) 0.8563(4) 0.0578(17) Uani 0.803(4) 1 d D . P B 1
H45A H 0.041096 0.867603 0.875006 0.069 Uiso 0.803(4) 1 calc R U P B 1
C46A C 0.1441(6) 0.8235(3) 0.7941(3) 0.0671(12) Uani 0.803(4) 1 d D . P B 1
H46A H 0.068887 0.767868 0.772624 0.081 Uiso 0.803(4) 1 calc R U P B 1
C47A C 0.2691(9) 0.8480(6) 0.7648(3) 0.073(2) Uani 0.803(4) 1 d D . P B 1
H47A H 0.278953 0.811157 0.721581 0.088 Uiso 0.803(4) 1 calc R U P B 1
C48A C 0.3784(6) 0.9244(4) 0.7973(3) 0.0686(12) Uani 0.803(4) 1 d D . P B 1
H48A H 0.465370 0.939765 0.777733 0.082 Uiso 0.803(4) 1 calc R U P B 1
C49A C 0.3625(4) 0.9792(3) 0.8585(2) 0.0561(9) Uani 0.803(4) 1 d D . P B 1
H49A H 0.439181 1.033340 0.880557 0.067 Uiso 0.803(4) 1 calc R U P B 1
C50A C 0.2236(4) 1.0239(2) 0.95401(15) 0.0682(8) Uani 0.803(4) 1 d D . P B 1
H50A H 0.134256 0.994575 0.973015 0.102 Uiso 0.803(4) 1 calc R U P B 1
H50B H 0.231571 1.088005 0.942001 0.102 Uiso 0.803(4) 1 calc R U P B 1
H50C H 0.296859 1.032431 0.989285 0.102 Uiso 0.803(4) 1 calc R U P B 1
C44B C 0.2740(18) 0.9557(16) 0.8794(8) 0.038(6) Uani 0.197(4) 1 d D . P B 2
C45B C 0.3537(17) 0.9367(14) 0.8303(9) 0.064(5) Uani 0.197(4) 1 d D . P B 2
H45B H 0.450324 0.968902 0.837205 0.077 Uiso 0.197(4) 1 calc R U P B 2
C46B C 0.2986(18) 0.871(2) 0.7690(11) 0.069(9) Uani 0.197(4) 1 d D . P B 2
H46B H 0.357442 0.859354 0.734001 0.083 Uiso 0.197(4) 1 calc R U P B 2
C47B C 0.1592(19) 0.8214(10) 0.7586(8) 0.053(4) Uani 0.197(4) 1 d D . P B 2
H47B H 0.122863 0.777614 0.715888 0.063 Uiso 0.197(4) 1 calc R U P B 2
C48B C 0.0715(13) 0.8344(11) 0.8089(10) 0.060(4) Uani 0.197(4) 1 d D . P B 2
H48B H -0.025375 0.804911 0.801356 0.072 Uiso 0.197(4) 1 calc R U P B 2
C49B C 0.135(2) 0.893(2) 0.8713(14) 0.078(12) Uani 0.197(4) 1 d D . P B 2
H49B H 0.081115 0.891937 0.911150 0.093 Uiso 0.197(4) 1 calc R U P B 2
C50B C 0.3354(17) 1.0238(9) 0.9464(6) 0.0682(8) Uani 0.197(4) 1 d D . P B 2
H50D H 0.433645 1.034700 0.951217 0.102 Uiso 0.197(4) 1 calc R U P B 2
H50E H 0.290115 0.994590 0.986226 0.102 Uiso 0.197(4) 1 calc R U P B 2
H50F H 0.322870 1.086769 0.945791 0.102 Uiso 0.197(4) 1 calc R U P B 2
C51 C 0.58249(18) 0.99638(16) 0.61841(10) 0.0463(4) Uani 1 1 d . . . . .
C52 C 0.5677(2) 0.91863(17) 0.56287(10) 0.0593(6) Uani 1 1 d . . . . .
H52 H 0.488225 0.894496 0.531399 0.071 Uiso 1 1 calc R U . . .
C53 C 0.6685(3) 0.87730(15) 0.55403(11) 0.0626(7) Uani 1 1 d . . . . .
H53 H 0.657998 0.825120 0.516265 0.075 Uiso 1 1 calc R U . . .
C54 C 0.7831(2) 0.91080(16) 0.59910(13) 0.0583(6) Uani 1 1 d . . . . .
H54 H 0.851574 0.881650 0.593001 0.070 Uiso 1 1 calc R U . . .
C55 C 0.79835(19) 0.98572(16) 0.65242(11) 0.0499(4) Uani 1 1 d . . . . .
H55 H 0.878005 1.009092 0.683703 0.060 Uiso 1 1 calc R U . . .
C56 C 0.70055(18) 1.02832(13) 0.66192(9) 0.0396(4) Uani 1 1 d . . . . .
H56 H 0.714360 1.081319 0.699489 0.048 Uiso 1 1 calc R U . . .
C57 C 0.4754(3) 1.0411(3) 0.62932(18) 0.0927(11) Uani 1 1 d . . . . .
H57A H 0.516065 1.107702 0.656086 0.139 Uiso 1 1 calc R U . . .
H57B H 0.402667 1.001038 0.655443 0.139 Uiso 1 1 calc R U . . .
H57C H 0.436669 1.044171 0.583643 0.139 Uiso 1 1 calc R U . . .
O1 O 0.15649(11) 0.41481(8) 0.81880(5) 0.0323(2) Uani 1 1 d . . . . .
O2 O 0.15297(11) 0.42483(8) 0.68834(6) 0.0319(2) Uani 1 1 d . . . . .
O3 O 0.52443(11) 0.74432(9) 0.80718(6) 0.0359(2) Uani 1 1 d . . . . .
O4 O 0.35470(12) 0.67750(9) 0.91587(6) 0.0379(3) Uani 1 1 d . . . . .
O5 O 0.06080(11) 0.61499(9) 0.88954(6) 0.0350(2) Uani 1 1 d . . . . .
O6 O -0.03967(10) 0.55717(9) 0.75052(6) 0.0335(2) Uani 1 1 d . . . . .
O7 O 0.12432(11) 0.61684(7) 0.63777(5) 0.0305(2) Uani 1 1 d . . . . .
O8 O 0.41282(11) 0.66689(8) 0.67086(6) 0.0335(2) Uani 1 1 d . . . . .
P1 P 0.11488(3) 0.36617(2) 0.74549(2) 0.02193(9) Uani 1 1 d . . . . .
K1 K 0.23883(3) 0.60778(2) 0.77710(2) 0.02717(9) Uani 1 1 d . . . . .
N1A N -0.06927(15) 0.31876(10) 0.74041(8) 0.0341(4) Uani 0.63(2) 1 d . . P A 4
C31A C -0.18736(17) 0.29546(14) 0.73768(11) 0.0478(5) Uani 0.63(2) 1 d . . P A
4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.414(2) . ?
C1 C6 1.4129(19) . ?
C1 P1 1.8251(13) . ?
C2 C3 1.394(2) . ?
C2 C7 1.5080(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(2) . ?
C6 C19 1.5077(19) . ?
C7 C8 1.400(2) . ?
C7 C12 1.410(2) . ?
C8 C9 1.398(2) . ?
C8 C13 1.525(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(2) . ?
C12 C16 1.523(2) . ?
C13 H13 1.0000 . ?
C13 C14 1.531(2) . ?
C13 C15 1.525(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.529(2) . ?
C16 C18 1.527(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.4079(19) . ?
C19 C24 1.406(2) . ?
C20 C21 1.390(2) . ?
C20 C25 1.523(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(2) . ?
C24 C28 1.5215(19) . ?
C25 H25 1.0000 . ?
C25 C26 1.526(2) . ?
C25 C27 1.527(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.525(2) . ?
C28 C30 1.522(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N1 1.155(2) . ?
C31 P1 1.7950(15) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.495(3) . ?
C32 O3 1.416(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 O4 1.420(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.503(3) . ?
C34 O4 1.420(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 O5 1.423(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.495(3) . ?
C36 O5 1.419(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 O6 1.417(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.496(2) . ?
C38 O6 1.419(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 O7 1.4245(19) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.500(2) . ?
C40 O7 1.4239(19) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 O8 1.424(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.504(3) . ?
C42 O8 1.421(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 O3 1.413(2) . ?
C44A C45A 1.345(8) . ?
C44A C49A 1.404(6) . ?
C44A C50A 1.496(5) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.410(9) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.374(7) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.356(9) . ?
C47A K1 3.478(7) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.371(6) . ?
C49A H49A 0.9500 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C44B C45B 1.325(17) . ?
C44B C49B 1.416(17) . ?
C44B C50B 1.495(13) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.388(18) . ?
C46B H46B 0.9500 . ?
C46B C47B 1.376(15) . ?
C47B H47B 0.9500 . ?
C47B C48B 1.374(16) . ?
C48B H48B 0.9500 . ?
C48B C49B 1.382(18) . ?
C49B H49B 0.9500 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51 C52 1.408(3) . ?
C51 C56 1.379(3) . ?
C51 C57 1.479(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.383(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.368(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.353(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.368(3) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O1 P1 1.4726(11) . ?
O1 K1 2.9039(11) . ?
O2 P1 1.4735(11) . ?
O2 K1 2.8066(11) . ?
O3 K1 2.9481(12) . ?
O4 K1 2.8171(11) . ?
O5 K1 2.8769(11) . ?
O6 K1 2.7556(11) . ?
O7 K1 2.9717(11) . ?
O8 K1 2.7813(11) . ?
P1 K1 3.2859(5) . ?
P1 N1A 1.7950(15) . ?
N1A C31A 1.155(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 P1 120.46(10) . . ?
C6 C1 C2 119.19(12) . . ?
C6 C1 P1 120.32(10) . . ?
C1 C2 C7 125.17(12) . . ?
C3 C2 C1 119.37(12) . . ?
C3 C2 C7 115.37(12) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.22(13) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.50(12) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.23(12) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C19 125.41(12) . . ?
C5 C6 C1 119.31(12) . . ?
C5 C6 C19 115.05(11) . . ?
C8 C7 C2 119.63(13) . . ?
C8 C7 C12 121.01(13) . . ?
C12 C7 C2 119.18(12) . . ?
C7 C8 C13 121.77(13) . . ?
C9 C8 C7 118.65(14) . . ?
C9 C8 C13 119.57(13) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.85(14) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.06(14) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.05(15) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C16 121.33(13) . . ?
C11 C12 C7 118.34(14) . . ?
C11 C12 C16 120.33(14) . . ?
C8 C13 H13 107.3 . . ?
C8 C13 C14 112.25(13) . . ?
C14 C13 H13 107.3 . . ?
C15 C13 C8 112.34(14) . . ?
C15 C13 H13 107.3 . . ?
C15 C13 C14 110.14(14) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16 106.9 . . ?
C12 C16 C17 111.19(14) . . ?
C12 C16 C18 113.27(13) . . ?
C17 C16 H16 106.9 . . ?
C18 C16 H16 106.9 . . ?
C18 C16 C17 111.15(15) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C6 118.35(12) . . ?
C24 C19 C6 120.98(12) . . ?
C24 C19 C20 120.39(12) . . ?
C19 C20 C25 121.72(12) . . ?
C21 C20 C19 118.92(13) . . ?
C21 C20 C25 119.36(12) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.11(13) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.80(13) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.82(13) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C28 121.62(12) . . ?
C23 C24 C19 118.97(13) . . ?
C23 C24 C28 119.41(12) . . ?
C20 C25 H25 107.7 . . ?
C20 C25 C26 112.55(12) . . ?
C20 C25 C27 110.77(12) . . ?
C26 C25 H25 107.7 . . ?
C26 C25 C27 110.11(13) . . ?
C27 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.7 . . ?
C24 C28 C29 112.41(12) . . ?
C24 C28 C30 111.33(12) . . ?
C29 C28 H28 107.7 . . ?
C30 C28 H28 107.7 . . ?
C30 C28 C29 109.76(13) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 P1 174.87(14) . . ?
H32A C32 H32B 108.4 . . ?
C33 C32 H32A 110.0 . . ?
C33 C32 H32B 110.0 . . ?
O3 C32 H32A 110.0 . . ?
O3 C32 H32B 110.0 . . ?
O3 C32 C33 108.40(14) . . ?
C32 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O4 C33 C32 109.03(14) . . ?
O4 C33 H33A 109.9 . . ?
O4 C33 H33B 109.9 . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
O4 C34 H34A 109.8 . . ?
O4 C34 H34B 109.8 . . ?
O4 C34 C35 109.56(14) . . ?
C34 C35 H35A 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
O5 C35 C34 108.10(15) . . ?
O5 C35 H35A 110.1 . . ?
O5 C35 H35B 110.1 . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
O5 C36 H36A 110.0 . . ?
O5 C36 H36B 110.0 . . ?
O5 C36 C37 108.66(14) . . ?
C36 C37 H37A 110.0 . . ?
C36 C37 H37B 110.0 . . ?
H37A C37 H37B 108.3 . . ?
O6 C37 C36 108.61(13) . . ?
O6 C37 H37A 110.0 . . ?
O6 C37 H37B 110.0 . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 H38A 110.0 . . ?
C39 C38 H38B 110.0 . . ?
O6 C38 H38A 110.0 . . ?
O6 C38 H38B 110.0 . . ?
O6 C38 C39 108.70(12) . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
O7 C39 C38 109.58(12) . . ?
O7 C39 H39A 109.8 . . ?
O7 C39 H39B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
C41 C40 H40A 109.8 . . ?
C41 C40 H40B 109.8 . . ?
O7 C40 H40A 109.8 . . ?
O7 C40 H40B 109.8 . . ?
O7 C40 C41 109.35(12) . . ?
C40 C41 H41A 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
O8 C41 C40 109.12(12) . . ?
O8 C41 H41A 109.9 . . ?
O8 C41 H41B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
O8 C42 H42A 109.9 . . ?
O8 C42 H42B 109.9 . . ?
O8 C42 C43 109.01(13) . . ?
C42 C43 H43A 110.0 . . ?
C42 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
O3 C43 C42 108.60(13) . . ?
O3 C43 H43A 110.0 . . ?
O3 C43 H43B 110.0 . . ?
C45A C44A C49A 117.8(5) . . ?
C45A C44A C50A 123.0(5) . . ?
C49A C44A C50A 119.0(5) . . ?
C44A C45A H45A 119.5 . . ?
C44A C45A C46A 121.1(6) . . ?
C46A C45A H45A 119.5 . . ?
C45A C46A H46A 120.4 . . ?
C47A C46A C45A 119.3(5) . . ?
C47A C46A H46A 120.4 . . ?
C46A C47A H47A 119.8 . . ?
C46A C47A K1 84.0(4) . . ?
C48A C47A C46A 120.4(5) . . ?
C48A C47A H47A 119.8 . . ?
C48A C47A K1 120.1(4) . . ?
K1 C47A H47A 66.5 . . ?
C47A C48A H48A 120.2 . . ?
C47A C48A C49A 119.6(4) . . ?
C49A C48A H48A 120.2 . . ?
C44A C49A H49A 119.1 . . ?
C48A C49A C44A 121.7(4) . . ?
C48A C49A H49A 119.1 . . ?
C44A C50A H50A 109.5 . . ?
C44A C50A H50B 109.5 . . ?
C44A C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C45B C44B C49B 116.1(14) . . ?
C45B C44B C50B 120.5(14) . . ?
C49B C44B C50B 122.1(15) . . ?
C44B C45B H45B 119.4 . . ?
C44B C45B C46B 121.2(15) . . ?
C46B C45B H45B 119.4 . . ?
C45B C46B H46B 119.8 . . ?
C47B C46B C45B 120.5(16) . . ?
C47B C46B H46B 119.8 . . ?
C46B C47B H47B 119.4 . . ?
C48B C47B C46B 121.2(14) . . ?
C48B C47B H47B 119.4 . . ?
C47B C48B H48B 122.4 . . ?
C47B C48B C49B 115.2(13) . . ?
C49B C48B H48B 122.4 . . ?
C44B C49B H49B 118.1 . . ?
C48B C49B C44B 123.8(17) . . ?
C48B C49B H49B 118.1 . . ?
C44B C50B H50D 109.5 . . ?
C44B C50B H50E 109.5 . . ?
C44B C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C52 C51 C57 121.1(2) . . ?
C56 C51 C52 117.01(19) . . ?
C56 C51 C57 121.9(2) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.1(2) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.69(18) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.5(2) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 120.9(2) . . ?
C56 C55 H55 119.5 . . ?
C51 C56 H56 119.1 . . ?
C55 C56 C51 121.76(18) . . ?
C55 C56 H56 119.1 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
P1 O1 K1 91.31(5) . . ?
P1 O2 K1 95.20(5) . . ?
C32 O3 K1 111.83(9) . . ?
C43 O3 C32 112.50(13) . . ?
C43 O3 K1 110.12(9) . . ?
C33 O4 K1 118.19(9) . . ?
C34 O4 C33 111.90(13) . . ?
C34 O4 K1 114.86(9) . . ?
C35 O5 K1 105.84(9) . . ?
C36 O5 C35 111.47(13) . . ?
C36 O5 K1 106.95(8) . . ?
C37 O6 C38 113.55(12) . . ?
C37 O6 K1 121.51(9) . . ?
C38 O6 K1 121.68(9) . . ?
C39 O7 K1 105.58(8) . . ?
C40 O7 C39 110.82(11) . . ?
C40 O7 K1 102.37(8) . . ?
C41 O8 K1 119.11(9) . . ?
C42 O8 C41 111.69(12) . . ?
C42 O8 K1 122.70(9) . . ?
C1 P1 K1 148.59(4) . . ?
C31 P1 C1 99.22(6) . . ?
C31 P1 K1 112.00(5) . . ?
O1 P1 C1 113.67(6) . . ?
O1 P1 C31 105.54(7) . . ?
O1 P1 O2 119.36(7) . . ?
O1 P1 K1 62.07(4) . . ?
O1 P1 N1A 105.54(7) . . ?
O2 P1 C1 111.03(6) . . ?
O2 P1 C31 105.40(7) . . ?
O2 P1 K1 58.28(4) . . ?
O2 P1 N1A 105.40(7) . . ?
N1A P1 C1 99.22(6) . . ?
N1A P1 K1 112.00(5) . . ?
O1 K1 C47A 162.68(9) . . ?
O1 K1 O3 119.84(3) . . ?
O1 K1 O7 116.31(3) . . ?
O1 K1 P1 26.62(2) . . ?
O2 K1 C47A 137.16(12) . . ?
O2 K1 O1 52.86(3) . . ?
O2 K1 O3 125.93(3) . . ?
O2 K1 O4 134.98(4) . . ?
O2 K1 O5 112.86(3) . . ?
O2 K1 O7 67.81(3) . . ?
O2 K1 P1 26.52(2) . . ?
O3 K1 C47A 68.32(15) . . ?
O3 K1 O7 111.99(3) . . ?
O3 K1 P1 130.11(3) . . ?
O4 K1 C47A 87.78(12) . . ?
O4 K1 O1 84.85(3) . . ?
O4 K1 O3 58.52(3) . . ?
O4 K1 O5 61.00(3) . . ?
O4 K1 O7 157.20(3) . . ?
O4 K1 P1 111.04(3) . . ?
O5 K1 C47A 87.86(9) . . ?
O5 K1 O1 74.86(3) . . ?
O5 K1 O3 114.88(3) . . ?
O5 K1 O7 114.11(3) . . ?
O5 K1 P1 92.16(3) . . ?
O6 K1 C47A 87.27(15) . . ?
O6 K1 O1 82.86(3) . . ?
O6 K1 O2 74.28(3) . . ?
O6 K1 O3 155.39(4) . . ?
O6 K1 O4 119.74(3) . . ?
O6 K1 O5 58.82(3) . . ?
O6 K1 O7 59.06(3) . . ?
O6 K1 O8 118.94(3) . . ?
O6 K1 P1 74.42(3) . . ?
O7 K1 C47A 69.52(12) . . ?
O7 K1 P1 90.95(2) . . ?
O8 K1 C47A 72.31(9) . . ?
O8 K1 O1 124.97(3) . . ?
O8 K1 O2 83.28(3) . . ?
O8 K1 O3 57.82(3) . . ?
O8 K1 O4 116.26(4) . . ?
O8 K1 O5 160.17(4) . . ?
O8 K1 O7 59.88(3) . . ?
O8 K1 P1 106.41(3) . . ?
P1 K1 C47A 158.43(15) . . ?
C31A N1A P1 174.87(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.4(2) . . . . ?
C1 C2 C7 C8 105.33(16) . . . . ?
C1 C2 C7 C12 -79.56(18) . . . . ?
C1 C6 C19 C20 84.91(16) . . . . ?
C1 C6 C19 C24 -101.17(15) . . . . ?
C2 C1 C6 C5 4.65(19) . . . . ?
C2 C1 C6 C19 -169.55(12) . . . . ?
C2 C1 P1 C31 -83.32(11) . . . . ?
C2 C1 P1 O1 28.24(13) . . . . ?
C2 C1 P1 O2 166.15(10) . . . . ?
C2 C1 P1 K1 102.97(11) . . . . ?
C2 C1 P1 N1A -83.32(11) . . . . ?
C2 C3 C4 C5 3.0(2) . . . . ?
C2 C7 C8 C9 172.92(13) . . . . ?
C2 C7 C8 C13 -7.6(2) . . . . ?
C2 C7 C12 C11 -173.33(13) . . . . ?
C2 C7 C12 C16 6.4(2) . . . . ?
C3 C2 C7 C8 -78.04(17) . . . . ?
C3 C2 C7 C12 97.07(16) . . . . ?
C3 C4 C5 C6 -1.7(2) . . . . ?
C4 C5 C6 C1 -2.1(2) . . . . ?
C4 C5 C6 C19 172.66(12) . . . . ?
C5 C6 C19 C20 -89.50(15) . . . . ?
C5 C6 C19 C24 84.42(15) . . . . ?
C6 C1 C2 C3 -3.40(19) . . . . ?
C6 C1 C2 C7 173.11(12) . . . . ?
C6 C1 P1 C31 94.64(11) . . . . ?
C6 C1 P1 O1 -153.80(10) . . . . ?
C6 C1 P1 O2 -15.89(13) . . . . ?
C6 C1 P1 K1 -79.07(13) . . . . ?
C6 C1 P1 N1A 94.64(11) . . . . ?
C6 C19 C20 C21 174.54(12) . . . . ?
C6 C19 C20 C25 -6.05(18) . . . . ?
C6 C19 C24 C23 -174.01(12) . . . . ?
C6 C19 C24 C28 5.15(18) . . . . ?
C7 C2 C3 C4 -177.28(13) . . . . ?
C7 C8 C9 C10 0.9(2) . . . . ?
C7 C8 C13 C14 -133.57(15) . . . . ?
C7 C8 C13 C15 101.66(17) . . . . ?
C7 C12 C16 C17 -88.57(17) . . . . ?
C7 C12 C16 C18 145.41(16) . . . . ?
C8 C7 C12 C11 1.7(2) . . . . ?
C8 C7 C12 C16 -178.60(14) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 C8 C13 C14 45.9(2) . . . . ?
C9 C8 C13 C15 -78.83(18) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C10 C11 C12 C7 -0.1(2) . . . . ?
C10 C11 C12 C16 -179.85(15) . . . . ?
C11 C12 C16 C17 91.12(18) . . . . ?
C11 C12 C16 C18 -34.9(2) . . . . ?
C12 C7 C8 C9 -2.1(2) . . . . ?
C12 C7 C8 C13 177.42(14) . . . . ?
C13 C8 C9 C10 -178.58(15) . . . . ?
C19 C20 C21 C22 -0.6(2) . . . . ?
C19 C20 C25 C26 126.67(15) . . . . ?
C19 C20 C25 C27 -109.57(15) . . . . ?
C19 C24 C28 C29 125.99(14) . . . . ?
C19 C24 C28 C30 -110.40(15) . . . . ?
C20 C19 C24 C23 -0.22(19) . . . . ?
C20 C19 C24 C28 178.95(12) . . . . ?
C20 C21 C22 C23 0.2(2) . . . . ?
C21 C20 C25 C26 -53.92(18) . . . . ?
C21 C20 C25 C27 69.84(16) . . . . ?
C21 C22 C23 C24 0.2(2) . . . . ?
C22 C23 C24 C19 -0.2(2) . . . . ?
C22 C23 C24 C28 -179.34(13) . . . . ?
C23 C24 C28 C29 -54.85(17) . . . . ?
C23 C24 C28 C30 68.76(17) . . . . ?
C24 C19 C20 C21 0.58(19) . . . . ?
C24 C19 C20 C25 179.99(12) . . . . ?
C25 C20 C21 C22 180.00(13) . . . . ?
C32 C33 O4 C34 176.86(15) . . . . ?
C32 C33 O4 K1 -46.29(17) . . . . ?
C33 C32 O3 C43 -177.56(14) . . . . ?
C33 C32 O3 K1 -53.01(15) . . . . ?
C34 C35 O5 C36 179.31(13) . . . . ?
C34 C35 O5 K1 63.39(14) . . . . ?
C35 C34 O4 C33 176.95(15) . . . . ?
C35 C34 O4 K1 38.59(19) . . . . ?
C36 C37 O6 C38 173.86(13) . . . . ?
C36 C37 O6 K1 -26.24(18) . . . . ?
C37 C36 O5 C35 -179.51(13) . . . . ?
C37 C36 O5 K1 -64.26(13) . . . . ?
C38 C39 O7 C40 171.34(12) . . . . ?
C38 C39 O7 K1 61.22(12) . . . . ?
C39 C38 O6 C37 -167.06(14) . . . . ?
C39 C38 O6 K1 33.07(16) . . . . ?
C40 C41 O8 C42 176.86(13) . . . . ?
C40 C41 O8 K1 -30.65(15) . . . . ?
C41 C40 O7 C39 -178.11(12) . . . . ?
C41 C40 O7 K1 -65.93(12) . . . . ?
C42 C43 O3 C32 -176.00(14) . . . . ?
C42 C43 O3 K1 58.52(14) . . . . ?
C43 C42 O8 C41 -175.87(13) . . . . ?
C43 C42 O8 K1 32.79(17) . . . . ?
C44A C45A C46A C47A -3.8(11) . . . . ?
C45A C44A C49A C48A -1.4(8) . . . . ?
C45A C46A C47A C48A 3.4(10) . . . . ?
C45A C46A C47A K1 124.9(6) . . . . ?
C46A C47A C48A C49A -2.1(9) . . . . ?
C47A C48A C49A C44A 1.0(7) . . . . ?
C49A C44A C45A C46A 2.8(10) . . . . ?
C50A C44A C45A C46A 177.6(6) . . . . ?
C50A C44A C49A C48A -176.5(4) . . . . ?
C44B C45B C46B C47B -2(4) . . . . ?
C45B C44B C49B C48B -18(5) . . . . ?
C45B C46B C47B C48B -2(3) . . . . ?
C46B C47B C48B C49B -5(3) . . . . ?
C47B C48B C49B C44B 15(4) . . . . ?
C49B C44B C45B C46B 10(4) . . . . ?
C50B C44B C45B C46B 177(2) . . . . ?
C50B C44B C49B C48B 175(3) . . . . ?
C51 C52 C53 C54 0.4(3) . . . . ?
C52 C51 C56 C55 -0.9(3) . . . . ?
C52 C53 C54 C55 -0.6(3) . . . . ?
C53 C54 C55 C56 0.1(3) . . . . ?
C54 C55 C56 C51 0.7(3) . . . . ?
C56 C51 C52 C53 0.4(3) . . . . ?
C57 C51 C52 C53 -179.4(2) . . . . ?
C57 C51 C56 C55 178.9(2) . . . . ?
O3 C32 C33 O4 66.57(18) . . . . ?
O4 C34 C35 O5 -71.94(19) . . . . ?
O5 C36 C37 O6 61.60(17) . . . . ?
O6 C38 C39 O7 -65.40(16) . . . . ?
O7 C40 C41 O8 69.13(16) . . . . ?
O8 C42 C43 O3 -60.95(17) . . . . ?
P1 C1 C2 C3 174.58(10) . . . . ?
P1 C1 C2 C7 -8.91(18) . . . . ?
P1 C1 C6 C5 -173.34(10) . . . . ?
P1 C1 C6 C19 12.47(18) . . . . ?
K1 C47A C48A C49A -103.6(4) . . . . ?
K1 O1 P1 C1 145.32(5) . . . . ?
K1 O1 P1 C31 -107.02(6) . . . . ?
K1 O1 P1 O2 11.19(7) . . . . ?
K1 O1 P1 N1A -107.02(6) . . . . ?
K1 O2 P1 C1 -146.86(5) . . . . ?
K1 O2 P1 C31 106.65(5) . . . . ?
K1 O2 P1 O1 -11.63(7) . . . . ?
K1 O2 P1 N1A 106.65(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
