# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Please retain this information to preserve the provenance of 
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data_gb_liuamidep4_0m
_database_code_depnum_ccdc_archive 'CCDC 1528508'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT987_gb_liuamidep4_0m    
;
PROBLEM: The Flack x is &gt;&gt; 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: not applicable
;
# Added during the CSD deposition process: Thursday 19 January 2017 08:54 PM
# end Validation Reply Form

_audit_creation_date             2017-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.09 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H58 N2 Na O7 P3'
_chemical_formula_sum            'C40 H58 N2 Na O7 P3'
_chemical_formula_weight         794.78
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.7779(4)
_cell_length_b                   14.7189(4)
_cell_length_c                   21.2291(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4305.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9263
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.86
_cell_measurement_theta_min      3.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.755
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0879 before and 0.0729 after correction.
The Ratio of minimum to maximum transmission is 0.8467.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method THF
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77347
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         70.008
_diffrn_reflns_theta_min         3.654
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker FR-591'
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                7785
_reflns_number_total             8126
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.9-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 3287 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8126
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1022P)²+3.7244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1762
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C27A) = Uanis(C27B)
Uanis(C26A) = Uanis(C26B)
Uanis(P2) = Uanis(P2A)
Uanis(P3) = Uanis(P3A)
Uanis(C11A) = Uanis(C11)
Uanis(C12) = Uanis(C12A)
3. Rigid body (RIGU) restrains
 O5, C36, C35, C34, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H25C)=Sof(H25D)=Sof(C26B)=Sof(H26A)=Sof(H26B)=Sof(C27B)=Sof(H27A)=
 Sof(H27B)=Sof(H0AC)=Sof(H0AD)=1-FVAR(1)
 Sof(H25A)=Sof(H25B)=Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C26A)=Sof(H26C)=
 Sof(H26D)=Sof(H0AA)=Sof(H0AB)=FVAR(1)
 Sof(P2A)=Sof(P3A)=1-FVAR(2)
 Sof(P2)=Sof(P3)=FVAR(2)
 Sof(H10A)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=1-FVAR(3)
 Sof(H10)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C10(H10A), C7(H7), C19(H19), C22(H22)
5.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C32(H32A,H32B), C25(H25C,H25D), C25(H25A,H25B), C31(H31A,
 H31B), C30(H30A,H30B), C36(H36A,H36B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B), C26B(H26A,H26B), C27B(H27A,H27B), C27A(H27C,H27D), C26A(H26C,
 H26D), C0AA(H0AC,H0AD), C0AA(H0AA,H0AB)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4), C15(H15), C17(H17), C16(H16)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C12(H12A,H12B,H12C), C20(H20A,H20B,
 H20C), C11A(H11D,H11E,H11F), C12A(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.63303(9) 0.41614(7) 0.50835(5) 0.0356(3) Uani 1 1 d . . . . .
P2 P 0.4619(2) 0.40183(12) 0.59266(13) 0.0448(6) Uani 0.895(8) 1 d . . P A 1
P3 P 0.3707(2) 0.50848(13) 0.62046(15) 0.0558(8) Uani 0.895(8) 1 d . . P A 1
Na1 Na 0.31331(15) 0.78434(12) 0.60676(9) 0.0412(5) Uani 1 1 d . . . . .
O3 O 0.5171(3) 0.5604(2) 0.54184(18) 0.0441(8) Uani 1 1 d . . . . .
O2 O 0.8128(3) 0.6117(2) 0.48099(16) 0.0427(8) Uani 1 1 d . . . . .
O1 O 0.6991(3) 0.5776(2) 0.37248(15) 0.0408(7) Uani 1 1 d . . . . .
N1 N 0.6311(3) 0.4610(2) 0.43113(18) 0.0332(8) Uani 1 1 d . . . . .
N2 N 0.7305(3) 0.4897(3) 0.52411(18) 0.0372(8) Uani 1 1 d . . . . .
O6 O 0.1756(3) 0.7105(3) 0.5720(2) 0.0657(12) Uani 1 1 d . . . . .
O7 O 0.2855(4) 0.7396(3) 0.71314(19) 0.0691(13) Uani 1 1 d . . . . .
O4 O 0.4247(3) 0.6748(3) 0.5745(3) 0.0670(13) Uani 1 1 d . . . . .
C00D C 0.6891(3) 0.5339(3) 0.4207(2) 0.0345(9) Uani 1 1 d . . . . .
O5 O 0.4402(4) 0.8758(3) 0.6508(3) 0.0714(13) Uani 1 1 d . U . . .
C2 C 0.6063(4) 0.3387(3) 0.3544(2) 0.0390(10) Uani 1 1 d . . . . .
C1 C 0.5744(3) 0.4215(3) 0.3812(2) 0.0344(9) Uani 1 1 d . . . . .
C00H C 0.7520(3) 0.5520(3) 0.4792(2) 0.0358(10) Uani 1 1 d . . . . .
C6 C 0.4909(4) 0.4663(4) 0.3608(3) 0.0437(11) Uani 1 1 d . . . . .
C10 C 0.6972(4) 0.2905(3) 0.3765(3) 0.0450(11) Uani 1 1 d . . . . .
H10 H 0.7027 0.2991 0.4231 0.054 Uiso 0.741(9) 1 calc R . P B 1
H10A H 0.7245 0.3354 0.4072 0.054 Uiso 0.259(9) 1 calc R . P B 2
C00K C 0.5343(4) 0.4677(3) 0.5469(2) 0.0421(11) Uani 1 1 d . . . . .
C13 C 0.7927(4) 0.4778(4) 0.5789(2) 0.0452(12) Uani 1 1 d . . . . .
C7 C 0.4573(4) 0.5559(4) 0.3896(3) 0.0510(13) Uani 1 1 d . . . . .
H7 H 0.5040 0.5727 0.4238 0.061 Uiso 1 1 calc R . . . .
C3 C 0.5510(5) 0.3028(4) 0.3056(3) 0.0519(14) Uani 1 1 d . . . . .
H3 H 0.5699 0.2470 0.2866 0.062 Uiso 1 1 calc R . . . .
C00O C 0.4382(4) 0.5923(4) 0.5775(3) 0.0532(13) Uani 1 1 d . . . . .
C19 C 0.8725(5) 0.3427(4) 0.5227(3) 0.0623(16) Uani 1 1 d . . . . .
H19 H 0.8260 0.3615 0.4889 0.075 Uiso 1 1 calc R . . . .
C8 C 0.4597(6) 0.6314(5) 0.3397(4) 0.0679(18) Uani 1 1 d . . . . .
H8A H 0.5255 0.6366 0.3225 0.102 Uiso 1 1 calc GR . . . .
H8B H 0.4408 0.6892 0.3591 0.102 Uiso 1 1 calc GR . . . .
H8C H 0.4143 0.6165 0.3057 0.102 Uiso 1 1 calc GR . . . .
C14 C 0.7824(5) 0.5373(5) 0.6301(3) 0.0582(15) Uani 1 1 d . . . . .
C22 C 0.7103(5) 0.6127(5) 0.6313(3) 0.0655(18) Uani 1 1 d . . . . .
H22 H 0.6779 0.6143 0.5891 0.079 Uiso 1 1 calc R . . . .
C18 C 0.8614(4) 0.4071(4) 0.5777(3) 0.0564(14) Uani 1 1 d . . . . .
C29 C 0.3411(5) 0.6764(4) 0.7481(3) 0.0595(15) Uani 1 1 d . . . . .
H29A H 0.4009 0.6599 0.7250 0.071 Uiso 1 1 calc R . . . .
H29B H 0.3032 0.6204 0.7562 0.071 Uiso 1 1 calc R . . . .
C5 C 0.4391(4) 0.4282(4) 0.3120(3) 0.0543(14) Uani 1 1 d . . . . .
H5 H 0.3820 0.4575 0.2972 0.065 Uiso 1 1 calc R . . . .
C4 C 0.4692(5) 0.3473(5) 0.2843(3) 0.0598(16) Uani 1 1 d . . . . .
H4 H 0.4330 0.3225 0.2503 0.072 Uiso 1 1 calc R . . . .
C9 C 0.3561(5) 0.5449(6) 0.4196(4) 0.0706(19) Uani 1 1 d . . . . .
H9A H 0.3107 0.5214 0.3881 0.106 Uiso 1 1 calc GR . . . .
H9B H 0.3333 0.6041 0.4348 0.106 Uiso 1 1 calc GR . . . .
H9C H 0.3601 0.5024 0.4550 0.106 Uiso 1 1 calc GR . . . .
C32 C 0.2514(6) 0.8088(5) 0.7549(3) 0.0626(16) Uani 1 1 d . . . . .
H32A H 0.1888 0.7909 0.7740 0.075 Uiso 1 1 calc R . . . .
H32B H 0.2423 0.8668 0.7320 0.075 Uiso 1 1 calc R . . . .
C15 C 0.8464(6) 0.5217(6) 0.6818(3) 0.077(2) Uani 1 1 d . . . . .
H15 H 0.8420 0.5599 0.7177 0.092 Uiso 1 1 calc R . . . .
C23 C 0.7593(5) 0.7050(5) 0.6413(4) 0.079(2) Uani 1 1 d . . . . .
H23A H 0.7979 0.7033 0.6801 0.119 Uiso 1 1 calc GR . . . .
H23B H 0.7095 0.7523 0.6448 0.119 Uiso 1 1 calc GR . . . .
H23C H 0.8017 0.7184 0.6055 0.119 Uiso 1 1 calc GR . . . .
C17 C 0.9217(5) 0.3953(5) 0.6305(3) 0.0701(19) Uani 1 1 d . . . . .
H17 H 0.9677 0.3472 0.6309 0.084 Uiso 1 1 calc R . . . .
C24 C 0.6322(7) 0.5957(7) 0.6802(4) 0.095(3) Uani 1 1 d . . . . .
H24A H 0.6048 0.5348 0.6741 0.142 Uiso 1 1 calc GR . . . .
H24B H 0.5807 0.6412 0.6757 0.142 Uiso 1 1 calc GR . . . .
H24C H 0.6605 0.6000 0.7225 0.142 Uiso 1 1 calc GR . . . .
C11 C 0.7852(6) 0.3313(7) 0.3465(4) 0.053(2) Uani 0.741(9) 1 d . . P B 1
H11A H 0.7834 0.3202 0.3010 0.080 Uiso 0.741(9) 1 calc GR . P B 1
H11B H 0.8437 0.3035 0.3644 0.080 Uiso 0.741(9) 1 calc GR . P B 1
H11C H 0.7862 0.3969 0.3544 0.080 Uiso 0.741(9) 1 calc GR . P B 1
C25 C 0.1224(7) 0.6479(9) 0.6070(4) 0.105(3) Uani 1 1 d . . . . .
H25C H 0.0727 0.6790 0.6328 0.126 Uiso 0.526(14) 1 calc R . P C 2
H25D H 0.1655 0.6126 0.6351 0.126 Uiso 0.526(14) 1 calc R . P C 2
H25A H 0.1060 0.6737 0.6487 0.126 Uiso 0.474(14) 1 calc R . P C 1
H25B H 0.1611 0.5920 0.6135 0.126 Uiso 0.474(14) 1 calc R . P C 1
C16 C 0.9148(6) 0.4524(6) 0.6812(4) 0.076(2) Uani 1 1 d . . . . .
H16 H 0.9571 0.4447 0.7161 0.091 Uiso 1 1 calc R . . . .
C31 C 0.3261(8) 0.8186(7) 0.8034(4) 0.103(3) Uani 1 1 d . . . . .
H31A H 0.2977 0.8401 0.8435 0.123 Uiso 1 1 calc R . . . .
H31B H 0.3772 0.8616 0.7898 0.123 Uiso 1 1 calc R . . . .
C30 C 0.3662(9) 0.7239(7) 0.8101(4) 0.104(4) Uani 1 1 d . . . . .
H30A H 0.3357 0.6922 0.8462 0.125 Uiso 1 1 calc R . . . .
H30B H 0.4373 0.7255 0.8166 0.125 Uiso 1 1 calc R . . . .
C21 C 0.8477(8) 0.2456(5) 0.5428(5) 0.093(3) Uani 1 1 d . . . . .
H21A H 0.8945 0.2251 0.5745 0.140 Uiso 1 1 calc GR . . . .
H21B H 0.8506 0.2054 0.5061 0.140 Uiso 1 1 calc GR . . . .
H21C H 0.7821 0.2442 0.5607 0.140 Uiso 1 1 calc GR . . . .
C12 C 0.6928(7) 0.1877(5) 0.3630(5) 0.063(2) Uani 0.741(9) 1 d . . P B 1
H12A H 0.6306 0.1634 0.3777 0.094 Uiso 0.741(9) 1 calc GR . P B 1
H12B H 0.7460 0.1570 0.3852 0.094 Uiso 0.741(9) 1 calc GR . P B 1
H12C H 0.6992 0.1773 0.3176 0.094 Uiso 0.741(9) 1 calc GR . P B 1
C20 C 0.9755(7) 0.3443(8) 0.4953(5) 0.100(3) Uani 1 1 d . . . . .
H20A H 0.9915 0.4062 0.4817 0.149 Uiso 1 1 calc GR . . . .
H20B H 0.9790 0.3032 0.4590 0.149 Uiso 1 1 calc GR . . . .
H20C H 1.0219 0.3246 0.5275 0.149 Uiso 1 1 calc GR . . . .
C36 C 0.5273(7) 0.8461(8) 0.6748(7) 0.120(4) Uani 1 1 d . U . . .
H36A H 0.5548 0.7976 0.6478 0.144 Uiso 1 1 calc R . . . .
H36B H 0.5184 0.8216 0.7178 0.144 Uiso 1 1 calc R . . . .
C33 C 0.4386(12) 0.9702(7) 0.6534(8) 0.150(6) Uani 1 1 d . U . . .
H33A H 0.3804 0.9913 0.6766 0.180 Uiso 1 1 calc R . . . .
H33B H 0.4367 0.9960 0.6104 0.180 Uiso 1 1 calc R . . . .
C34 C 0.5265(12) 0.9991(10) 0.6858(9) 0.164(6) Uani 1 1 d . U . . .
H34A H 0.5511 1.0568 0.6680 0.197 Uiso 1 1 calc R . . . .
H34B H 0.5140 1.0077 0.7314 0.197 Uiso 1 1 calc R . . . .
C35 C 0.5940(8) 0.9277(9) 0.6759(10) 0.165(6) Uani 1 1 d . U . . .
H35A H 0.6416 0.9237 0.7108 0.198 Uiso 1 1 calc R . . . .
H35B H 0.6290 0.9350 0.6355 0.198 Uiso 1 1 calc R . . . .
C26B C 0.0735(18) 0.5843(18) 0.5570(12) 0.096(6) Uani 0.526(14) 1 d . . P C 2
H26A H 0.1092 0.5262 0.5533 0.115 Uiso 0.526(14) 1 calc R . P C 2
H26B H 0.0053 0.5714 0.5685 0.115 Uiso 0.526(14) 1 calc R . P C 2
C27B C 0.0786(12) 0.6333(13) 0.5014(8) 0.078(3) Uani 0.526(14) 1 d . . P C 2
H27A H 0.0124 0.6453 0.4854 0.093 Uiso 0.526(14) 1 calc R . P C 2
H27B H 0.1141 0.5978 0.4692 0.093 Uiso 0.526(14) 1 calc R . P C 2
C27A C 0.0333(14) 0.6715(15) 0.5178(9) 0.078(3) Uani 0.474(14) 1 d . . P C 1
H27C H -0.0207 0.7157 0.5169 0.093 Uiso 0.474(14) 1 calc R . P C 1
H27D H 0.0251 0.6285 0.4823 0.093 Uiso 0.474(14) 1 calc R . P C 1
C26A C 0.034(2) 0.627(2) 0.5724(13) 0.096(6) Uani 0.474(14) 1 d . . P C 1
H26C H 0.0309 0.5606 0.5644 0.115 Uiso 0.474(14) 1 calc R . P C 1
H26D H -0.0230 0.6444 0.5977 0.115 Uiso 0.474(14) 1 calc R . P C 1
C0AA C 0.1290(8) 0.7196(8) 0.5129(5) 0.106(3) Uani 1 1 d . . . . .
H0AC H 0.1773 0.7314 0.4793 0.127 Uiso 0.526(14) 1 calc R . P C 2
H0AD H 0.0821 0.7705 0.5138 0.127 Uiso 0.526(14) 1 calc R . P C 2
H0AA H 0.1691 0.6920 0.4793 0.127 Uiso 0.474(14) 1 calc R . P C 1
H0AB H 0.1189 0.7845 0.5027 0.127 Uiso 0.474(14) 1 calc R . P C 1
P2A P 0.4310(17) 0.4066(13) 0.5744(11) 0.0448(6) Uani 0.105(8) 1 d . . P A 2
P3A P 0.3393(17) 0.5177(13) 0.5935(13) 0.0558(8) Uani 0.105(8) 1 d . . P A 2
C11A C 0.7827(17) 0.283(2) 0.3265(12) 0.053(2) Uani 0.259(9) 1 d . . P B 2
H11D H 0.7589 0.2515 0.2887 0.080 Uiso 0.259(9) 1 calc GR . P B 2
H11E H 0.8364 0.2480 0.3448 0.080 Uiso 0.259(9) 1 calc GR . P B 2
H11F H 0.8053 0.3436 0.3151 0.080 Uiso 0.259(9) 1 calc GR . P B 2
C12A C 0.6902(19) 0.2093(15) 0.4149(14) 0.063(2) Uani 0.259(9) 1 d . . P B 2
H12D H 0.6547 0.2233 0.4537 0.094 Uiso 0.259(9) 1 calc GR . P B 2
H12E H 0.7555 0.1878 0.4255 0.094 Uiso 0.259(9) 1 calc GR . P B 2
H12F H 0.6555 0.1620 0.3915 0.094 Uiso 0.259(9) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.767(4) . ?
P1 N2 1.757(4) . ?
P1 C00K 1.759(5) . ?
P2 P3 2.096(3) . ?
P2 C00K 1.696(5) . ?
P3 C00O 1.795(6) . ?
Na1 O2 2.411(4) 4_466 ?
Na1 O1 2.608(4) 4_466 ?
Na1 O6 2.308(5) . ?
Na1 O7 2.383(5) . ?
Na1 O4 2.329(4) . ?
Na1 O5 2.397(5) . ?
O3 C00K 1.389(6) . ?
O3 C00O 1.405(6) . ?
O2 Na1 2.411(4) 4_566 ?
O2 C00H 1.215(6) . ?
O1 Na1 2.608(4) 4_566 ?
O1 C00D 1.217(6) . ?
N1 C00D 1.357(6) . ?
N1 C1 1.438(6) . ?
N2 C00H 1.356(6) . ?
N2 C13 1.455(6) . ?
O6 C25 1.392(11) . ?
O6 C0AA 1.416(9) . ?
O7 C29 1.416(8) . ?
O7 C32 1.430(7) . ?
O4 C00O 1.231(7) . ?
C00D C00H 1.537(7) . ?
O5 C36 1.375(11) . ?
O5 C33 1.391(11) . ?
C2 C1 1.414(7) . ?
C2 C10 1.514(7) . ?
C2 C3 1.391(8) . ?
C1 C6 1.395(7) . ?
C6 C7 1.526(8) . ?
C6 C5 1.378(8) . ?
C10 H10 1.0000 . ?
C10 H10A 1.0000 . ?
C10 C11 1.496(10) . ?
C10 C12 1.542(9) . ?
C10 C11A 1.59(3) . ?
C10 C12A 1.45(3) . ?
C00K P2A 1.783(19) . ?
C13 C14 1.402(8) . ?
C13 C18 1.407(9) . ?
C7 H7 1.0000 . ?
C7 C8 1.535(8) . ?
C7 C9 1.541(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(9) . ?
C00O P3A 1.782(18) . ?
C19 H19 1.0000 . ?
C19 C18 1.513(10) . ?
C19 C21 1.530(10) . ?
C19 C20 1.535(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C14 C22 1.489(11) . ?
C14 C15 1.426(10) . ?
C22 H22 1.0000 . ?
C22 C23 1.531(9) . ?
C22 C24 1.518(9) . ?
C18 C17 1.405(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.529(10) . ?
C5 H5 0.9500 . ?
C5 C4 1.392(10) . ?
C4 H4 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.462(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.369(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26B 1.57(2) . ?
C25 C26A 1.45(3) . ?
C16 H16 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.506(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.513(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.456(18) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.419(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C26B H26A 0.9900 . ?
C26B H26B 0.9900 . ?
C26B C27B 1.39(3) . ?
C27B H27A 0.9900 . ?
C27B H27B 0.9900 . ?
C27B C0AA 1.467(19) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C26A 1.33(3) . ?
C27A C0AA 1.50(2) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C0AA H0AC 0.9900 . ?
C0AA H0AD 0.9900 . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
P2A P3A 2.11(3) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 P1 N1 87.63(18) . . ?
N2 P1 C00K 103.7(2) . . ?
C00K P1 N1 105.0(2) . . ?
C00K P2 P3 94.9(2) . . ?
C00O P3 P2 93.5(2) . . ?
O2 Na1 O1 68.54(11) 4_466 4_466 ?
O6 Na1 O2 92.83(16) . 4_466 ?
O6 Na1 O1 85.68(16) . 4_466 ?
O6 Na1 O7 92.31(19) . . ?
O6 Na1 O4 97.02(18) . . ?
O6 Na1 O5 171.5(2) . . ?
O7 Na1 O2 155.12(16) . 4_466 ?
O7 Na1 O1 87.61(14) . 4_466 ?
O7 Na1 O5 84.4(2) . . ?
O4 Na1 O2 102.36(17) . 4_466 ?
O4 Na1 O1 170.69(17) . 4_466 ?
O4 Na1 O7 101.14(19) . . ?
O4 Na1 O5 91.30(18) . . ?
O5 Na1 O2 86.97(17) . 4_466 ?
O5 Na1 O1 86.36(15) . 4_466 ?
C00K O3 C00O 114.8(4) . . ?
C00H O2 Na1 115.9(3) . 4_566 ?
C00D O1 Na1 109.7(3) . 4_566 ?
C00D N1 P1 115.9(3) . . ?
C00D N1 C1 121.3(4) . . ?
C1 N1 P1 122.7(3) . . ?
C00H N2 P1 116.7(3) . . ?
C00H N2 C13 121.0(4) . . ?
C13 N2 P1 121.9(3) . . ?
C25 O6 Na1 125.0(5) . . ?
C25 O6 C0AA 107.2(6) . . ?
C0AA O6 Na1 127.7(5) . . ?
C29 O7 Na1 126.3(4) . . ?
C29 O7 C32 108.7(5) . . ?
C32 O7 Na1 116.3(4) . . ?
C00O O4 Na1 140.2(4) . . ?
O1 C00D N1 128.4(4) . . ?
O1 C00D C00H 121.6(4) . . ?
N1 C00D C00H 109.8(4) . . ?
C36 O5 Na1 127.0(6) . . ?
C36 O5 C33 108.5(8) . . ?
C33 O5 Na1 124.4(7) . . ?
C1 C2 C10 122.4(5) . . ?
C3 C2 C1 117.3(5) . . ?
C3 C2 C10 120.4(5) . . ?
C2 C1 N1 118.4(4) . . ?
C6 C1 N1 119.0(4) . . ?
C6 C1 C2 122.6(5) . . ?
O2 C00H N2 128.2(5) . . ?
O2 C00H C00D 122.6(4) . . ?
N2 C00H C00D 109.1(4) . . ?
C1 C6 C7 122.3(5) . . ?
C5 C6 C1 117.9(5) . . ?
C5 C6 C7 119.7(5) . . ?
C2 C10 H10 108.1 . . ?
C2 C10 H10A 101.8 . . ?
C2 C10 C12 111.7(5) . . ?
C2 C10 C11A 116.1(10) . . ?
C11 C10 C2 110.5(5) . . ?
C11 C10 H10 108.1 . . ?
C11 C10 C12 110.2(6) . . ?
C12 C10 H10 108.1 . . ?
C11A C10 H10A 101.8 . . ?
C12A C10 C2 120.3(11) . . ?
C12A C10 H10A 101.8 . . ?
C12A C10 C11A 111.4(15) . . ?
P1 C00K P2A 123.6(7) . . ?
P2 C00K P1 118.3(3) . . ?
O3 C00K P1 121.3(4) . . ?
O3 C00K P2 120.3(4) . . ?
O3 C00K P2A 112.6(8) . . ?
C14 C13 N2 119.0(5) . . ?
C14 C13 C18 122.9(5) . . ?
C18 C13 N2 118.0(5) . . ?
C6 C7 H7 107.9 . . ?
C6 C7 C8 110.1(5) . . ?
C6 C7 C9 110.4(5) . . ?
C8 C7 H7 107.9 . . ?
C8 C7 C9 112.3(5) . . ?
C9 C7 H7 107.9 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(6) . . ?
C4 C3 H3 119.7 . . ?
O3 C00O P3 116.4(4) . . ?
O3 C00O P3A 119.2(7) . . ?
O4 C00O P3 128.7(4) . . ?
O4 C00O O3 114.8(5) . . ?
O4 C00O P3A 120.1(9) . . ?
C18 C19 H19 108.4 . . ?
C18 C19 C21 110.3(6) . . ?
C18 C19 C20 112.2(7) . . ?
C21 C19 H19 108.4 . . ?
C21 C19 C20 109.0(7) . . ?
C20 C19 H19 108.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C14 C22 123.1(6) . . ?
C13 C14 C15 115.7(7) . . ?
C15 C14 C22 121.3(6) . . ?
C14 C22 H22 107.5 . . ?
C14 C22 C23 111.7(6) . . ?
C14 C22 C24 111.2(7) . . ?
C23 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C24 C22 C23 111.3(6) . . ?
C13 C18 C19 123.1(5) . . ?
C17 C18 C13 118.4(6) . . ?
C17 C18 C19 118.6(6) . . ?
O7 C29 H29A 110.6 . . ?
O7 C29 H29B 110.6 . . ?
O7 C29 C30 105.9(5) . . ?
H29A C29 H29B 108.7 . . ?
C30 C29 H29A 110.6 . . ?
C30 C29 H29B 110.6 . . ?
C6 C5 H5 119.6 . . ?
C6 C5 C4 120.8(5) . . ?
C4 C5 H5 119.6 . . ?
C3 C4 C5 120.7(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O7 C32 H32A 110.5 . . ?
O7 C32 H32B 110.5 . . ?
O7 C32 C31 106.0(6) . . ?
H32A C32 H32B 108.7 . . ?
C31 C32 H32A 110.5 . . ?
C31 C32 H32B 110.5 . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.1(7) . . ?
C16 C15 H15 119.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.6(7) . . ?
C16 C17 H17 119.7 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O6 C25 H25C 110.7 . . ?
O6 C25 H25D 110.7 . . ?
O6 C25 H25A 110.1 . . ?
O6 C25 H25B 110.1 . . ?
O6 C25 C26B 105.1(11) . . ?
O6 C25 C26A 108.2(13) . . ?
H25C C25 H25D 108.8 . . ?
H25A C25 H25B 108.4 . . ?
C26B C25 H25C 110.7 . . ?
C26B C25 H25D 110.7 . . ?
C26A C25 H25A 110.1 . . ?
C26A C25 H25B 110.1 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(7) . . ?
C17 C16 H16 119.9 . . ?
C32 C31 H31A 111.1 . . ?
C32 C31 H31B 111.1 . . ?
C32 C31 C30 103.5(7) . . ?
H31A C31 H31B 109.0 . . ?
C30 C31 H31A 111.1 . . ?
C30 C31 H31B 111.1 . . ?
C29 C30 H30A 110.8 . . ?
C29 C30 H30B 110.8 . . ?
C31 C30 C29 105.0(6) . . ?
C31 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
H30A C30 H30B 108.8 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C36 H36A 110.4 . . ?
O5 C36 H36B 110.4 . . ?
O5 C36 C35 106.4(10) . . ?
H36A C36 H36B 108.6 . . ?
C35 C36 H36A 110.4 . . ?
C35 C36 H36B 110.4 . . ?
O5 C33 H33A 110.3 . . ?
O5 C33 H33B 110.3 . . ?
O5 C33 C34 107.2(11) . . ?
H33A C33 H33B 108.5 . . ?
C34 C33 H33A 110.3 . . ?
C34 C33 H33B 110.3 . . ?
C33 C34 H34A 110.7 . . ?
C33 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
C35 C34 C33 105.1(11) . . ?
C35 C34 H34A 110.7 . . ?
C35 C34 H34B 110.7 . . ?
C36 C35 H35A 111.6 . . ?
C36 C35 H35B 111.6 . . ?
C34 C35 C36 101.1(10) . . ?
C34 C35 H35A 111.6 . . ?
C34 C35 H35B 111.6 . . ?
H35A C35 H35B 109.4 . . ?
C25 C26B H26A 110.9 . . ?
C25 C26B H26B 110.9 . . ?
H26A C26B H26B 108.9 . . ?
C27B C26B C25 104.2(16) . . ?
C27B C26B H26A 110.9 . . ?
C27B C26B H26B 110.9 . . ?
C26B C27B H27A 109.8 . . ?
C26B C27B H27B 109.8 . . ?
C26B C27B C0AA 109.4(14) . . ?
H27A C27B H27B 108.2 . . ?
C0AA C27B H27A 109.8 . . ?
C0AA C27B H27B 109.8 . . ?
H27C C27A H27D 108.6 . . ?
C26A C27A H27C 110.4 . . ?
C26A C27A H27D 110.4 . . ?
C26A C27A C0AA 106.5(15) . . ?
C0AA C27A H27C 110.4 . . ?
C0AA C27A H27D 110.4 . . ?
C25 C26A H26C 109.6 . . ?
C25 C26A H26D 109.6 . . ?
C27A C26A C25 110.1(18) . . ?
C27A C26A H26C 109.6 . . ?
C27A C26A H26D 109.6 . . ?
H26C C26A H26D 108.2 . . ?
O6 C0AA C27B 106.3(9) . . ?
O6 C0AA C27A 107.0(10) . . ?
O6 C0AA H0AC 110.5 . . ?
O6 C0AA H0AD 110.5 . . ?
O6 C0AA H0AA 110.3 . . ?
O6 C0AA H0AB 110.3 . . ?
C27B C0AA H0AC 110.5 . . ?
C27B C0AA H0AD 110.5 . . ?
C27A C0AA H0AA 110.3 . . ?
C27A C0AA H0AB 110.3 . . ?
H0AC C0AA H0AD 108.7 . . ?
H0AA C0AA H0AB 108.6 . . ?
C00K P2A P3A 98.6(10) . . ?
C00O P3A P2A 89.0(9) . . ?
C10 C11A H11D 109.5 . . ?
C10 C11A H11E 109.5 . . ?
C10 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10 C12A H12D 109.5 . . ?
C10 C12A H12E 109.5 . . ?
C10 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 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
P1 N1 C00D O1 -178.5(4) . . . . ?
P1 N1 C00D C00H 6.5(5) . . . . ?
P1 N1 C1 C2 -73.5(5) . . . . ?
P1 N1 C1 C6 107.0(4) . . . . ?
P1 N2 C00H O2 176.5(4) . . . . ?
P1 N2 C00H C00D -6.4(5) . . . . ?
P1 N2 C13 C14 -105.5(5) . . . . ?
P1 N2 C13 C18 75.0(5) . . . . ?
P1 C00K P2A P3A -167.7(8) . . . . ?
P2 P3 C00O O3 2.5(5) . . . . ?
P2 P3 C00O O4 -177.8(6) . . . . ?
P3 P2 C00K P1 179.0(3) . . . . ?
P3 P2 C00K O3 0.9(5) . . . . ?
Na1 O2 C00H N2 -174.2(4) 4_566 . . . ?
Na1 O2 C00H C00D 9.0(6) 4_566 . . . ?
Na1 O1 C00D N1 175.3(4) 4_566 . . . ?
Na1 O1 C00D C00H -10.2(5) 4_566 . . . ?
Na1 O6 C25 C26B -152.5(12) . . . . ?
Na1 O6 C25 C26A 172.1(14) . . . . ?
Na1 O6 C0AA C27B 153.2(9) . . . . ?
Na1 O6 C0AA C27A -169.5(10) . . . . ?
Na1 O7 C29 C30 129.2(7) . . . . ?
Na1 O7 C32 C31 -118.0(7) . . . . ?
Na1 O4 C00O P3 -6.4(12) . . . . ?
Na1 O4 C00O O3 173.3(5) . . . . ?
Na1 O4 C00O P3A 20.3(15) . . . . ?
Na1 O5 C36 C35 161.3(8) . . . . ?
Na1 O5 C33 C34 177.6(10) . . . . ?
O3 C00K P2A P3A -5.6(11) . . . . ?
O3 C00O P3A P2A 20.1(13) . . . . ?
O1 C00D C00H O2 1.8(7) . . . . ?
O1 C00D C00H N2 -175.5(4) . . . . ?
N1 P1 N2 C00H 8.4(4) . . . . ?
N1 P1 N2 C13 -164.5(4) . . . . ?
N1 P1 C00K P2 136.1(3) . . . . ?
N1 P1 C00K O3 -45.8(5) . . . . ?
N1 P1 C00K P2A 114.8(11) . . . . ?
N1 C00D C00H O2 177.2(4) . . . . ?
N1 C00D C00H N2 -0.2(5) . . . . ?
N1 C1 C6 C7 -0.1(7) . . . . ?
N1 C1 C6 C5 178.6(4) . . . . ?
N2 P1 N1 C00D -8.5(3) . . . . ?
N2 P1 N1 C1 169.4(4) . . . . ?
N2 P1 C00K P2 -132.7(3) . . . . ?
N2 P1 C00K O3 45.4(5) . . . . ?
N2 P1 C00K P2A -154.0(11) . . . . ?
N2 C13 C14 C22 0.0(8) . . . . ?
N2 C13 C14 C15 -179.6(5) . . . . ?
N2 C13 C18 C19 -0.7(8) . . . . ?
N2 C13 C18 C17 180.0(5) . . . . ?
O6 C25 C26B C27B -18(2) . . . . ?
O6 C25 C26A C27A 2(3) . . . . ?
O7 C29 C30 C31 -3.9(11) . . . . ?
O7 C32 C31 C30 -32.8(10) . . . . ?
O4 C00O P3A P2A 171.9(8) . . . . ?
C00D N1 C1 C2 104.3(5) . . . . ?
C00D N1 C1 C6 -75.2(6) . . . . ?
O5 C36 C35 C34 30.9(17) . . . . ?
O5 C33 C34 C35 25(2) . . . . ?
C2 C1 C6 C7 -179.5(5) . . . . ?
C2 C1 C6 C5 -0.8(7) . . . . ?
C2 C3 C4 C5 -1.3(9) . . . . ?
C1 N1 C00D O1 3.6(7) . . . . ?
C1 N1 C00D C00H -171.4(4) . . . . ?
C1 C2 C10 C11 -82.0(7) . . . . ?
C1 C2 C10 C12 154.8(6) . . . . ?
C1 C2 C10 C11A -115.5(13) . . . . ?
C1 C2 C10 C12A 105.3(14) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
C1 C6 C7 C8 116.6(6) . . . . ?
C1 C6 C7 C9 -118.8(6) . . . . ?
C1 C6 C5 C4 0.2(8) . . . . ?
C00H N2 C13 C14 81.9(6) . . . . ?
C00H N2 C13 C18 -97.6(6) . . . . ?
C6 C5 C4 C3 0.9(9) . . . . ?
C10 C2 C1 N1 0.3(7) . . . . ?
C10 C2 C1 C6 179.7(4) . . . . ?
C10 C2 C3 C4 -178.6(5) . . . . ?
C00K P1 N1 C00D 95.1(4) . . . . ?
C00K P1 N1 C1 -87.0(4) . . . . ?
C00K P1 N2 C00H -96.4(4) . . . . ?
C00K P1 N2 C13 90.7(4) . . . . ?
C00K O3 C00O P3 -2.4(7) . . . . ?
C00K O3 C00O O4 177.9(5) . . . . ?
C00K O3 C00O P3A -28.9(14) . . . . ?
C13 N2 C00H O2 -10.5(8) . . . . ?
C13 N2 C00H C00D 166.6(4) . . . . ?
C13 C14 C22 C23 -122.2(7) . . . . ?
C13 C14 C22 C24 112.7(7) . . . . ?
C13 C14 C15 C16 0.4(9) . . . . ?
C13 C18 C17 C16 -1.2(10) . . . . ?
C7 C6 C5 C4 178.9(5) . . . . ?
C3 C2 C1 N1 -178.9(4) . . . . ?
C3 C2 C1 C6 0.5(7) . . . . ?
C3 C2 C10 C11 97.2(7) . . . . ?
C3 C2 C10 C12 -26.0(8) . . . . ?
C3 C2 C10 C11A 63.7(14) . . . . ?
C3 C2 C10 C12A -75.5(14) . . . . ?
C00O O3 C00K P1 -177.3(4) . . . . ?
C00O O3 C00K P2 0.7(7) . . . . ?
C00O O3 C00K P2A 20.1(11) . . . . ?
C19 C18 C17 C16 179.4(6) . . . . ?
C14 C13 C18 C19 179.8(6) . . . . ?
C14 C13 C18 C17 0.5(8) . . . . ?
C14 C15 C16 C17 -1.1(11) . . . . ?
C22 C14 C15 C16 -179.2(6) . . . . ?
C18 C13 C14 C22 179.5(5) . . . . ?
C18 C13 C14 C15 -0.1(8) . . . . ?
C18 C17 C16 C15 1.5(11) . . . . ?
C29 O7 C32 C31 31.8(9) . . . . ?
C5 C6 C7 C8 -62.0(7) . . . . ?
C5 C6 C7 C9 62.6(7) . . . . ?
C32 O7 C29 C30 -16.7(9) . . . . ?
C32 C31 C30 C29 22.2(12) . . . . ?
C15 C14 C22 C23 57.4(8) . . . . ?
C15 C14 C22 C24 -67.7(7) . . . . ?
C25 O6 C0AA C27B -27.0(14) . . . . ?
C25 O6 C0AA C27A 10.2(14) . . . . ?
C25 C26B C27B C0AA 2(2) . . . . ?
C21 C19 C18 C13 -116.2(7) . . . . ?
C21 C19 C18 C17 63.1(8) . . . . ?
C20 C19 C18 C13 122.0(7) . . . . ?
C20 C19 C18 C17 -58.6(9) . . . . ?
C36 O5 C33 C34 -5.0(18) . . . . ?
C33 O5 C36 C35 -16.0(16) . . . . ?
C33 C34 C35 C36 -33.1(19) . . . . ?
C26B C27B C0AA O6 14.9(19) . . . . ?
C26A C27A C0AA O6 -9(2) . . . . ?
C0AA O6 C25 C26B 27.7(15) . . . . ?
C0AA O6 C25 C26A -7.7(17) . . . . ?
C0AA C27A C26A C25 4(3) . . . . ?

_olex2_exptl_crystal_mounting_method fomblin
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gb_dr_ppcobcf_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1432814'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;
_audit_creation_date             2017-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.09 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H38 B F15 N2 O P2'
_chemical_formula_sum            'C45 H38 B F15 N2 O P2'
_chemical_formula_weight         980.52
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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                   14.0829(9)
_cell_length_b                   20.6872(19)
_cell_length_c                   15.9795(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.559(5)
_cell_angle_gamma                90
_cell_volume                     4590.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3316
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.2590
_exptl_absorpt_correction_T_min  0.2152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0649 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.8309.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_unetI/netI     0.1109
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24382
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.031
_diffrn_reflns_theta_max         25.031
_diffrn_reflns_theta_min         1.766
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker FR-591'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4749
_reflns_number_total             8073
_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       'SAINT v8.37A (Bruker, 2016)'
_computing_data_collection       'APEX2 v2014.9-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         8073
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1501
_refine_special_details          ', SQUEEZE'
_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.a Ternary CH refined with riding coordinates:
 C10(H10), C25(H25), C13(H13), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C6(H6), C20(H20), C19(H19), C18(H18)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C11(H11A,H11B,
 H11C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C12(H12A,
 H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.32979(7) 0.25439(5) 0.12549(6) 0.0165(2) Uani 1 1 d . . . . .
P2 P 0.27120(7) 0.19872(5) 0.02119(7) 0.0218(3) Uani 1 1 d . . . . .
F1 F 0.27335(18) -0.02872(13) -0.13453(18) 0.0491(8) Uani 1 1 d . . . . .
F2 F 0.34204(15) 0.17448(12) -0.23663(14) 0.0315(6) Uani 1 1 d . . . . .
F3 F 0.25098(19) 0.06236(14) -0.25962(17) 0.0524(8) Uani 1 1 d . . . . .
F4 F 0.38968(16) -0.00348(12) 0.01529(16) 0.0360(6) Uani 1 1 d . . . . .
F5 F 0.48422(15) 0.10827(11) 0.03903(13) 0.0251(5) Uani 1 1 d . . . . .
F6 F 0.56992(16) 0.22333(12) -0.23093(14) 0.0328(6) Uani 1 1 d . . . . .
F7 F 0.54273(16) 0.31534(13) -0.34698(14) 0.0357(6) Uani 1 1 d . . . . .
F8 F 0.41939(17) 0.41484(13) -0.33359(16) 0.0400(7) Uani 1 1 d . . . . .
F9 F 0.32215(16) 0.41814(12) -0.20033(15) 0.0334(6) Uani 1 1 d . . . . .
F10 F 0.33997(15) 0.32412(12) -0.08789(14) 0.0283(6) Uani 1 1 d . . . . .
F11 F 0.58473(14) 0.09848(11) -0.13733(14) 0.0253(5) Uani 1 1 d . . . . .
F12 F 0.76982(15) 0.07199(12) -0.09510(15) 0.0318(6) Uani 1 1 d . . . . .
F13 F 0.89133(15) 0.15643(13) -0.00026(16) 0.0391(7) Uani 1 1 d . . . . .
F14 F 0.81944(15) 0.26890(13) 0.05279(17) 0.0415(7) Uani 1 1 d . . . . .
F15 F 0.63391(15) 0.29616(12) 0.01180(15) 0.0319(6) Uani 1 1 d . . . . .
O1 O 0.46235(16) 0.24257(12) 0.00798(15) 0.0166(6) Uani 1 1 d . . . . .
N1 N 0.3696(2) 0.23092(16) 0.22282(19) 0.0192(7) Uani 1 1 d . . . . .
N2 N 0.2924(2) 0.32523(16) 0.15220(19) 0.0186(7) Uani 1 1 d . . . . .
C31 C 0.3199(3) 0.0280(2) -0.1233(3) 0.0294(10) Uani 1 1 d . . . . .
C32 C 0.3088(3) 0.0741(2) -0.1852(3) 0.0341(11) Uani 1 1 d . . . . .
C33 C 0.3565(3) 0.1323(2) -0.1718(3) 0.0242(10) Uani 1 1 d . . . . .
C28 C 0.4176(2) 0.14756(19) -0.0971(2) 0.0170(9) Uani 1 1 d . . . . .
B1 B 0.4808(3) 0.2127(2) -0.0775(3) 0.0184(10) Uani 1 1 d . . . . .
C1 C 0.3850(3) 0.23479(18) 0.0401(2) 0.0177(9) Uani 1 1 d . . . . .
C4 C 0.4171(3) 0.16941(19) 0.2451(2) 0.0202(9) Uani 1 1 d . . . . .
C9 C 0.3633(3) 0.1165(2) 0.2648(3) 0.0251(10) Uani 1 1 d . . . . .
C10 C 0.2544(3) 0.1197(2) 0.2612(3) 0.0281(10) Uani 1 1 d . . . . .
H10 H 0.2314 0.1619 0.2346 0.034 Uiso 1 1 calc R . . . .
C26 C 0.0151(3) 0.3790(2) 0.1209(3) 0.0334(11) Uani 1 1 d . . . . .
H26A H -0.0156 0.4122 0.0818 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.0480 0.3996 0.1730 0.050 Uiso 1 1 calc GR . . . .
H26C H -0.0340 0.3492 0.1348 0.050 Uiso 1 1 calc GR . . . .
C25 C 0.0887(3) 0.3415(2) 0.0788(3) 0.0239(9) Uani 1 1 d . . . . .
H25 H 0.1193 0.3083 0.1203 0.029 Uiso 1 1 calc R . . . .
C17 C 0.1677(3) 0.38613(19) 0.0587(2) 0.0203(9) Uani 1 1 d . . . . .
C16 C 0.2650(3) 0.37780(18) 0.0939(2) 0.0168(8) Uani 1 1 d . . . . .
C30 C 0.3782(3) 0.0410(2) -0.0474(3) 0.0249(10) Uani 1 1 d . . . . .
C29 C 0.4253(3) 0.0991(2) -0.0364(2) 0.0214(9) Uani 1 1 d . . . . .
C34 C 0.4596(3) 0.2696(2) -0.1498(2) 0.0196(9) Uani 1 1 d . . . . .
C35 C 0.5076(3) 0.2712(2) -0.2200(2) 0.0209(9) Uani 1 1 d . . . . .
C36 C 0.4943(3) 0.3180(2) -0.2813(2) 0.0248(10) Uani 1 1 d . . . . .
C37 C 0.4328(3) 0.3685(2) -0.2749(3) 0.0261(10) Uani 1 1 d . . . . .
C38 C 0.3839(3) 0.3697(2) -0.2072(3) 0.0230(9) Uani 1 1 d . . . . .
C39 C 0.3964(3) 0.3208(2) -0.1488(2) 0.0196(9) Uani 1 1 d . . . . .
C40 C 0.5975(3) 0.19697(19) -0.0588(2) 0.0172(8) Uani 1 1 d . . . . .
C45 C 0.6386(3) 0.1413(2) -0.0863(2) 0.0185(9) Uani 1 1 d . . . . .
C44 C 0.7349(3) 0.1265(2) -0.0665(2) 0.0211(9) Uani 1 1 d . . . . .
C43 C 0.7960(3) 0.1692(2) -0.0190(3) 0.0254(10) Uani 1 1 d . . . . .
C42 C 0.7602(3) 0.2260(2) 0.0069(3) 0.0258(10) Uani 1 1 d . . . . .
C41 C 0.6634(3) 0.2391(2) -0.0144(2) 0.0229(9) Uani 1 1 d . . . . .
C3 C 0.3350(3) 0.2721(2) 0.2863(3) 0.0327(11) Uani 1 1 d . . . . .
H3A H 0.3858 0.2774 0.3367 0.039 Uiso 1 1 calc R . . . .
H3B H 0.2776 0.2526 0.3046 0.039 Uiso 1 1 calc R . . . .
C2 C 0.3099(3) 0.3369(2) 0.2441(2) 0.0249(10) Uani 1 1 d . . . . .
H2A H 0.2516 0.3551 0.2624 0.030 Uiso 1 1 calc R . . . .
H2B H 0.3636 0.3678 0.2594 0.030 Uiso 1 1 calc R . . . .
C8 C 0.4122(3) 0.0594(2) 0.2881(3) 0.0319(11) Uani 1 1 d . . . . .
H8 H 0.3778 0.0228 0.3030 0.038 Uiso 1 1 calc R . . . .
C7 C 0.5097(3) 0.0553(2) 0.2900(3) 0.0346(11) Uani 1 1 d . . . . .
H7 H 0.5420 0.0158 0.3062 0.042 Uiso 1 1 calc R . . . .
C6 C 0.5617(3) 0.1077(2) 0.2686(3) 0.0300(10) Uani 1 1 d . . . . .
H6 H 0.6291 0.1034 0.2697 0.036 Uiso 1 1 calc R . . . .
C5 C 0.5171(3) 0.1663(2) 0.2457(2) 0.0216(9) Uani 1 1 d . . . . .
C13 C 0.5744(3) 0.2239(2) 0.2224(3) 0.0262(10) Uani 1 1 d . . . . .
H13 H 0.5322 0.2478 0.1761 0.031 Uiso 1 1 calc R . . . .
C14 C 0.6001(4) 0.2703(3) 0.2958(3) 0.0649(19) Uani 1 1 d . . . . .
H14A H 0.6462 0.2497 0.3406 0.097 Uiso 1 1 calc GR . . . .
H14B H 0.5418 0.2820 0.3183 0.097 Uiso 1 1 calc GR . . . .
H14C H 0.6291 0.3094 0.2761 0.097 Uiso 1 1 calc GR . . . .
C15 C 0.6647(3) 0.2048(3) 0.1884(3) 0.0397(12) Uani 1 1 d . . . . .
H15A H 0.6927 0.2431 0.1659 0.060 Uiso 1 1 calc GR . . . .
H15B H 0.6483 0.1728 0.1430 0.060 Uiso 1 1 calc GR . . . .
H15C H 0.7114 0.1860 0.2343 0.060 Uiso 1 1 calc GR . . . .
C11 C 0.2044(3) 0.0654(3) 0.2055(3) 0.0476(14) Uani 1 1 d . . . . .
H11A H 0.2230 0.0235 0.2321 0.071 Uiso 1 1 calc GR . . . .
H11B H 0.2238 0.0671 0.1495 0.071 Uiso 1 1 calc GR . . . .
H11C H 0.1345 0.0707 0.1994 0.071 Uiso 1 1 calc GR . . . .
C21 C 0.3366(3) 0.4203(2) 0.0760(2) 0.0208(9) Uani 1 1 d . . . . .
C20 C 0.3083(3) 0.4698(2) 0.0196(3) 0.0269(10) Uani 1 1 d . . . . .
H20 H 0.3556 0.4987 0.0055 0.032 Uiso 1 1 calc R . . . .
C19 C 0.2134(3) 0.4785(2) -0.0171(3) 0.0298(10) Uani 1 1 d . . . . .
H19 H 0.1963 0.5129 -0.0561 0.036 Uiso 1 1 calc R . . . .
C18 C 0.1436(3) 0.4374(2) 0.0028(3) 0.0276(10) Uani 1 1 d . . . . .
H18 H 0.0782 0.4440 -0.0220 0.033 Uiso 1 1 calc R . . . .
C22 C 0.4420(3) 0.4141(2) 0.1155(3) 0.0261(10) Uani 1 1 d . . . . .
H22 H 0.4488 0.3742 0.1513 0.031 Uiso 1 1 calc R . . . .
C23 C 0.4748(3) 0.4710(2) 0.1732(3) 0.0386(12) Uani 1 1 d . . . . .
H23A H 0.5425 0.4652 0.1987 0.058 Uiso 1 1 calc GR . . . .
H23B H 0.4352 0.4734 0.2182 0.058 Uiso 1 1 calc GR . . . .
H23C H 0.4677 0.5111 0.1401 0.058 Uiso 1 1 calc GR . . . .
C24 C 0.5068(3) 0.4065(2) 0.0498(3) 0.0323(11) Uani 1 1 d . . . . .
H24A H 0.4887 0.3673 0.0164 0.048 Uiso 1 1 calc GR . . . .
H24B H 0.5739 0.4029 0.0782 0.048 Uiso 1 1 calc GR . . . .
H24C H 0.4999 0.4442 0.0122 0.048 Uiso 1 1 calc GR . . . .
C27 C 0.0398(3) 0.3060(2) -0.0002(3) 0.0372(12) Uani 1 1 d . . . . .
H27A H 0.0076 0.3374 -0.0414 0.056 Uiso 1 1 calc GR . . . .
H27B H -0.0079 0.2757 0.0152 0.056 Uiso 1 1 calc GR . . . .
H27C H 0.0882 0.2822 -0.0254 0.056 Uiso 1 1 calc GR . . . .
C12 C 0.2288(3) 0.1178(3) 0.3498(3) 0.0452(13) Uani 1 1 d . . . . .
H12A H 0.1589 0.1216 0.3461 0.068 Uiso 1 1 calc GR . . . .
H12B H 0.2604 0.1538 0.3834 0.068 Uiso 1 1 calc GR . . . .
H12C H 0.2506 0.0768 0.3772 0.068 Uiso 1 1 calc GR . . . .


_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 P2 2.0804(14) . ?
P1 N1 1.637(3) . ?
P1 N2 1.638(3) . ?
P1 C1 1.727(4) . ?
P2 C1 1.748(4) . ?
F1 C31 1.341(5) . ?
F2 C33 1.344(5) . ?
F3 C32 1.347(5) . ?
F4 C30 1.350(5) . ?
F5 C29 1.358(4) . ?
F6 C35 1.354(4) . ?
F7 C36 1.344(4) . ?
F8 C37 1.333(4) . ?
F9 C38 1.343(4) . ?
F10 C39 1.357(4) . ?
F11 C45 1.349(4) . ?
F12 C44 1.340(4) . ?
F13 C43 1.353(4) . ?
F14 C42 1.348(5) . ?
F15 C41 1.341(5) . ?
O1 B1 1.560(5) . ?
O1 C1 1.289(4) . ?
N1 C4 1.454(5) . ?
N1 C3 1.468(5) . ?
N2 C16 1.442(5) . ?
N2 C2 1.467(5) . ?
C31 C32 1.365(6) . ?
C31 C30 1.374(6) . ?
C32 C33 1.378(6) . ?
C33 C28 1.387(5) . ?
C28 B1 1.617(6) . ?
C28 C29 1.387(6) . ?
B1 C34 1.640(6) . ?
B1 C40 1.653(6) . ?
C4 C9 1.398(5) . ?
C4 C5 1.408(5) . ?
C9 C10 1.525(5) . ?
C9 C8 1.385(6) . ?
C10 H10 1.0000 . ?
C10 C11 1.531(6) . ?
C10 C12 1.520(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.537(6) . ?
C25 H25 1.0000 . ?
C25 C17 1.522(5) . ?
C25 C27 1.523(6) . ?
C17 C16 1.402(5) . ?
C17 C18 1.392(6) . ?
C16 C21 1.404(5) . ?
C30 C29 1.369(6) . ?
C34 C35 1.402(5) . ?
C34 C39 1.386(5) . ?
C35 C36 1.368(6) . ?
C36 C37 1.372(6) . ?
C37 C38 1.375(5) . ?
C38 C39 1.368(6) . ?
C40 C45 1.391(5) . ?
C40 C41 1.381(5) . ?
C45 C44 1.375(5) . ?
C44 C43 1.371(6) . ?
C43 C42 1.370(6) . ?
C42 C41 1.375(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.516(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C8 H8 0.9500 . ?
C8 C7 1.371(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.382(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.387(6) . ?
C5 C13 1.519(6) . ?
C13 H13 1.0000 . ?
C13 C14 1.513(6) . ?
C13 C15 1.515(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C20 1.378(6) . ?
C21 C22 1.519(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.379(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.378(6) . ?
C18 H18 0.9500 . ?
C22 H22 1.0000 . ?
C22 C23 1.520(6) . ?
C22 C24 1.509(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
N1 P1 P2 128.67(13) . . ?
N1 P1 N2 95.27(16) . . ?
N1 P1 C1 123.60(17) . . ?
N2 P1 P2 127.02(12) . . ?
N2 P1 C1 128.49(17) . . ?
C1 P1 P2 53.67(13) . . ?
C1 P2 P1 52.78(12) . . ?
C1 O1 B1 125.0(3) . . ?
C4 N1 P1 124.3(2) . . ?
C4 N1 C3 122.0(3) . . ?
C3 N1 P1 112.6(3) . . ?
C16 N2 P1 124.7(2) . . ?
C16 N2 C2 120.3(3) . . ?
C2 N2 P1 113.6(3) . . ?
F1 C31 C32 121.3(4) . . ?
F1 C31 C30 119.8(4) . . ?
C32 C31 C30 118.8(4) . . ?
F3 C32 C31 119.6(4) . . ?
F3 C32 C33 120.2(4) . . ?
C31 C32 C33 120.3(4) . . ?
F2 C33 C32 116.1(4) . . ?
F2 C33 C28 120.6(4) . . ?
C32 C33 C28 123.3(4) . . ?
C33 C28 B1 126.8(4) . . ?
C33 C28 C29 113.8(4) . . ?
C29 C28 B1 119.4(3) . . ?
O1 B1 C28 109.5(3) . . ?
O1 B1 C34 107.2(3) . . ?
O1 B1 C40 103.0(3) . . ?
C28 B1 C34 115.6(3) . . ?
C28 B1 C40 111.7(3) . . ?
C34 B1 C40 109.1(3) . . ?
P1 C1 P2 73.55(15) . . ?
O1 C1 P1 143.7(3) . . ?
O1 C1 P2 142.7(3) . . ?
C9 C4 N1 119.7(3) . . ?
C9 C4 C5 122.8(4) . . ?
C5 C4 N1 117.5(3) . . ?
C4 C9 C10 122.4(4) . . ?
C8 C9 C4 117.6(4) . . ?
C8 C9 C10 120.0(4) . . ?
C9 C10 H10 108.0 . . ?
C9 C10 C11 110.6(4) . . ?
C11 C10 H10 108.0 . . ?
C12 C10 C9 110.8(4) . . ?
C12 C10 H10 108.0 . . ?
C12 C10 C11 111.4(4) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
C26 C25 H25 107.8 . . ?
C17 C25 C26 110.8(3) . . ?
C17 C25 H25 107.8 . . ?
C17 C25 C27 111.3(3) . . ?
C27 C25 C26 111.2(3) . . ?
C27 C25 H25 107.8 . . ?
C16 C17 C25 122.7(3) . . ?
C18 C17 C25 119.3(3) . . ?
C18 C17 C16 118.0(4) . . ?
C17 C16 N2 119.4(3) . . ?
C17 C16 C21 121.9(3) . . ?
C21 C16 N2 118.7(3) . . ?
F4 C30 C31 120.1(4) . . ?
F4 C30 C29 120.5(4) . . ?
C29 C30 C31 119.4(4) . . ?
F5 C29 C28 119.0(3) . . ?
F5 C29 C30 116.6(4) . . ?
C30 C29 C28 124.4(4) . . ?
C35 C34 B1 121.7(3) . . ?
C39 C34 B1 125.6(3) . . ?
C39 C34 C35 112.7(4) . . ?
F6 C35 C34 119.6(3) . . ?
F6 C35 C36 116.1(3) . . ?
C36 C35 C34 124.3(4) . . ?
F7 C36 C35 120.2(4) . . ?
F7 C36 C37 119.9(4) . . ?
C35 C36 C37 119.9(3) . . ?
F8 C37 C36 120.8(4) . . ?
F8 C37 C38 120.6(4) . . ?
C36 C37 C38 118.5(4) . . ?
F9 C38 C37 119.6(4) . . ?
F9 C38 C39 120.5(3) . . ?
C39 C38 C37 119.9(4) . . ?
F10 C39 C34 120.0(3) . . ?
F10 C39 C38 115.3(3) . . ?
C38 C39 C34 124.6(4) . . ?
C45 C40 B1 124.0(3) . . ?
C41 C40 B1 122.1(3) . . ?
C41 C40 C45 113.9(3) . . ?
F11 C45 C40 120.8(3) . . ?
F11 C45 C44 115.2(3) . . ?
C44 C45 C40 123.9(4) . . ?
F12 C44 C45 120.9(4) . . ?
F12 C44 C43 119.9(3) . . ?
C43 C44 C45 119.2(4) . . ?
F13 C43 C44 120.4(4) . . ?
F13 C43 C42 120.2(4) . . ?
C42 C43 C44 119.5(4) . . ?
F14 C42 C43 120.2(3) . . ?
F14 C42 C41 120.3(4) . . ?
C43 C42 C41 119.5(4) . . ?
F15 C41 C40 120.0(3) . . ?
F15 C41 C42 116.2(4) . . ?
C42 C41 C40 123.8(4) . . ?
N1 C3 H3A 110.4 . . ?
N1 C3 H3B 110.4 . . ?
N1 C3 C2 106.6(3) . . ?
H3A C3 H3B 108.6 . . ?
C2 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
N2 C2 C3 106.8(3) . . ?
N2 C2 H2A 110.4 . . ?
N2 C2 H2B 110.4 . . ?
C3 C2 H2A 110.4 . . ?
C3 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C9 C8 H8 119.7 . . ?
C7 C8 C9 120.7(4) . . ?
C7 C8 H8 119.7 . . ?
C8 C7 H7 119.5 . . ?
C8 C7 C6 121.1(4) . . ?
C6 C7 H7 119.5 . . ?
C7 C6 H6 119.5 . . ?
C7 C6 C5 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C4 C5 C13 122.3(4) . . ?
C6 C5 C4 116.8(4) . . ?
C6 C5 C13 120.9(4) . . ?
C5 C13 H13 107.2 . . ?
C14 C13 C5 112.1(3) . . ?
C14 C13 H13 107.2 . . ?
C14 C13 C15 109.7(4) . . ?
C15 C13 C5 113.3(4) . . ?
C15 C13 H13 107.2 . . ?
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 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C21 C22 123.2(3) . . ?
C20 C21 C16 117.3(3) . . ?
C20 C21 C22 119.4(3) . . ?
C21 C20 H20 119.0 . . ?
C21 C20 C19 122.1(4) . . ?
C19 C20 H20 119.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.0 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C21 C22 H22 107.5 . . ?
C21 C22 C23 111.3(3) . . ?
C23 C22 H22 107.5 . . ?
C24 C22 C21 112.5(3) . . ?
C24 C22 H22 107.5 . . ?
C24 C22 C23 110.2(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
P1 P2 C1 O1 -178.9(6) . . . . ?
P1 N1 C4 C9 -94.4(4) . . . . ?
P1 N1 C4 C5 85.7(4) . . . . ?
P1 N1 C3 C2 -23.3(4) . . . . ?
P1 N2 C16 C17 94.9(4) . . . . ?
P1 N2 C16 C21 -86.9(4) . . . . ?
P1 N2 C2 C3 -14.0(4) . . . . ?
P2 P1 N1 C4 34.0(3) . . . . ?
P2 P1 N1 C3 -134.1(2) . . . . ?
P2 P1 N2 C16 -44.1(3) . . . . ?
P2 P1 N2 C2 149.4(2) . . . . ?
P2 P1 C1 O1 178.9(6) . . . . ?
F1 C31 C32 F3 -0.8(7) . . . . ?
F1 C31 C32 C33 179.2(4) . . . . ?
F1 C31 C30 F4 0.8(6) . . . . ?
F1 C31 C30 C29 -179.9(4) . . . . ?
F2 C33 C28 B1 -2.3(6) . . . . ?
F2 C33 C28 C29 -179.7(3) . . . . ?
F3 C32 C33 F2 -0.6(6) . . . . ?
F3 C32 C33 C28 -179.5(4) . . . . ?
F4 C30 C29 F5 1.2(5) . . . . ?
F4 C30 C29 C28 -179.8(3) . . . . ?
F6 C35 C36 F7 -1.0(6) . . . . ?
F6 C35 C36 C37 -179.6(3) . . . . ?
F7 C36 C37 F8 0.8(6) . . . . ?
F7 C36 C37 C38 179.7(4) . . . . ?
F8 C37 C38 F9 -0.1(6) . . . . ?
F8 C37 C38 C39 178.1(4) . . . . ?
F9 C38 C39 F10 2.6(5) . . . . ?
F9 C38 C39 C34 -178.7(3) . . . . ?
F11 C45 C44 F12 -1.8(5) . . . . ?
F11 C45 C44 C43 176.2(3) . . . . ?
F12 C44 C43 F13 -0.6(6) . . . . ?
F12 C44 C43 C42 177.2(3) . . . . ?
F13 C43 C42 F14 -1.5(6) . . . . ?
F13 C43 C42 C41 178.5(3) . . . . ?
F14 C42 C41 F15 1.1(6) . . . . ?
F14 C42 C41 C40 -177.8(4) . . . . ?
O1 B1 C34 C35 150.5(3) . . . . ?
O1 B1 C34 C39 -28.1(5) . . . . ?
O1 B1 C40 C45 139.7(3) . . . . ?
O1 B1 C40 C41 -40.8(5) . . . . ?
N1 P1 N2 C16 167.1(3) . . . . ?
N1 P1 N2 C2 0.6(3) . . . . ?
N1 P1 C1 P2 116.26(18) . . . . ?
N1 P1 C1 O1 -64.8(5) . . . . ?
N1 C4 C9 C10 2.1(6) . . . . ?
N1 C4 C9 C8 -178.1(4) . . . . ?
N1 C4 C5 C6 178.8(3) . . . . ?
N1 C4 C5 C13 -1.3(5) . . . . ?
N1 C3 C2 N2 22.4(4) . . . . ?
N2 P1 N1 C4 -178.0(3) . . . . ?
N2 P1 N1 C3 13.9(3) . . . . ?
N2 P1 C1 P2 -111.72(19) . . . . ?
N2 P1 C1 O1 67.2(5) . . . . ?
N2 C16 C21 C20 179.5(4) . . . . ?
N2 C16 C21 C22 -0.4(6) . . . . ?
C31 C32 C33 F2 179.3(4) . . . . ?
C31 C32 C33 C28 0.4(7) . . . . ?
C31 C30 C29 F5 -178.1(3) . . . . ?
C31 C30 C29 C28 0.9(6) . . . . ?
C32 C31 C30 F4 179.3(4) . . . . ?
C32 C31 C30 C29 -1.4(6) . . . . ?
C32 C33 C28 B1 176.5(4) . . . . ?
C32 C33 C28 C29 -0.9(6) . . . . ?
C33 C28 B1 O1 128.9(4) . . . . ?
C33 C28 B1 C34 7.8(5) . . . . ?
C33 C28 B1 C40 -117.7(4) . . . . ?
C33 C28 C29 F5 179.2(3) . . . . ?
C33 C28 C29 C30 0.2(6) . . . . ?
C28 B1 C34 C35 -87.1(4) . . . . ?
C28 B1 C34 C39 94.3(5) . . . . ?
C28 B1 C40 C45 22.3(5) . . . . ?
C28 B1 C40 C41 -158.2(4) . . . . ?
B1 O1 C1 P1 179.7(4) . . . . ?
B1 O1 C1 P2 -2.0(7) . . . . ?
B1 C28 C29 F5 1.6(5) . . . . ?
B1 C28 C29 C30 -177.4(4) . . . . ?
B1 C34 C35 F6 3.0(5) . . . . ?
B1 C34 C35 C36 -178.8(4) . . . . ?
B1 C34 C39 F10 -5.3(6) . . . . ?
B1 C34 C39 C38 176.1(4) . . . . ?
B1 C40 C45 F11 5.9(5) . . . . ?
B1 C40 C45 C44 -176.0(4) . . . . ?
B1 C40 C41 F15 -3.0(6) . . . . ?
B1 C40 C41 C42 175.9(4) . . . . ?
C1 P1 N1 C4 -33.7(4) . . . . ?
C1 P1 N1 C3 158.2(3) . . . . ?
C1 P1 N2 C16 25.5(4) . . . . ?
C1 P1 N2 C2 -141.0(3) . . . . ?
C1 O1 B1 C28 -26.3(5) . . . . ?
C1 O1 B1 C34 99.8(4) . . . . ?
C1 O1 B1 C40 -145.2(3) . . . . ?
C4 N1 C3 C2 168.2(3) . . . . ?
C4 C9 C10 C11 126.6(4) . . . . ?
C4 C9 C10 C12 -109.4(5) . . . . ?
C4 C9 C8 C7 -1.2(6) . . . . ?
C4 C5 C13 C14 81.6(5) . . . . ?
C4 C5 C13 C15 -153.6(4) . . . . ?
C9 C4 C5 C6 -1.1(6) . . . . ?
C9 C4 C5 C13 178.7(4) . . . . ?
C9 C8 C7 C6 -0.1(7) . . . . ?
C10 C9 C8 C7 178.6(4) . . . . ?
C26 C25 C17 C16 118.8(4) . . . . ?
C26 C25 C17 C18 -61.6(5) . . . . ?
C25 C17 C16 N2 -0.5(5) . . . . ?
C25 C17 C16 C21 -178.6(4) . . . . ?
C25 C17 C18 C19 -179.7(4) . . . . ?
C17 C16 C21 C20 -2.4(6) . . . . ?
C17 C16 C21 C22 177.8(4) . . . . ?
C16 N2 C2 C3 178.9(3) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
C16 C21 C20 C19 1.2(6) . . . . ?
C16 C21 C22 C23 -114.2(4) . . . . ?
C16 C21 C22 C24 121.6(4) . . . . ?
C30 C31 C32 F3 -179.3(4) . . . . ?
C30 C31 C32 C33 0.8(7) . . . . ?
C29 C28 B1 O1 -53.8(4) . . . . ?
C29 C28 B1 C34 -175.0(3) . . . . ?
C29 C28 B1 C40 59.6(5) . . . . ?
C34 B1 C40 C45 -106.7(4) . . . . ?
C34 B1 C40 C41 72.8(5) . . . . ?
C34 C35 C36 F7 -179.3(3) . . . . ?
C34 C35 C36 C37 2.1(6) . . . . ?
C35 C34 C39 F10 176.0(3) . . . . ?
C35 C34 C39 C38 -2.6(6) . . . . ?
C35 C36 C37 F8 179.4(4) . . . . ?
C35 C36 C37 C38 -1.7(6) . . . . ?
C36 C37 C38 F9 -178.9(4) . . . . ?
C36 C37 C38 C39 -0.7(6) . . . . ?
C37 C38 C39 F10 -175.6(3) . . . . ?
C37 C38 C39 C34 3.1(6) . . . . ?
C39 C34 C35 F6 -178.2(3) . . . . ?
C39 C34 C35 C36 0.0(6) . . . . ?
C40 B1 C34 C35 39.7(5) . . . . ?
C40 B1 C34 C39 -138.9(4) . . . . ?
C40 C45 C44 F12 -179.9(3) . . . . ?
C40 C45 C44 C43 -2.0(6) . . . . ?
C45 C40 C41 F15 176.5(3) . . . . ?
C45 C40 C41 C42 -4.5(6) . . . . ?
C45 C44 C43 F13 -178.6(3) . . . . ?
C45 C44 C43 C42 -0.7(6) . . . . ?
C44 C43 C42 F14 -179.3(4) . . . . ?
C44 C43 C42 C41 0.6(6) . . . . ?
C43 C42 C41 F15 -178.8(4) . . . . ?
C43 C42 C41 C40 2.2(6) . . . . ?
C41 C40 C45 F11 -173.6(3) . . . . ?
C41 C40 C45 C44 4.4(5) . . . . ?
C3 N1 C4 C9 72.7(5) . . . . ?
C3 N1 C4 C5 -107.2(4) . . . . ?
C2 N2 C16 C17 -99.5(4) . . . . ?
C2 N2 C16 C21 78.7(4) . . . . ?
C8 C9 C10 C11 -53.2(5) . . . . ?
C8 C9 C10 C12 70.8(5) . . . . ?
C8 C7 C6 C5 0.8(7) . . . . ?
C7 C6 C5 C4 -0.2(6) . . . . ?
C7 C6 C5 C13 179.9(4) . . . . ?
C6 C5 C13 C14 -98.5(5) . . . . ?
C6 C5 C13 C15 26.2(5) . . . . ?
C5 C4 C9 C10 -178.0(4) . . . . ?
C5 C4 C9 C8 1.9(6) . . . . ?
C21 C20 C19 C18 0.4(7) . . . . ?
C20 C21 C22 C23 66.0(5) . . . . ?
C20 C21 C22 C24 -58.3(5) . . . . ?
C20 C19 C18 C17 -1.0(7) . . . . ?
C18 C17 C16 N2 179.9(3) . . . . ?
C18 C17 C16 C21 1.8(6) . . . . ?
C22 C21 C20 C19 -178.9(4) . . . . ?
C27 C25 C17 C16 -116.9(4) . . . . ?
C27 C25 C17 C18 62.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gb_drppcobh3
_database_code_depnum_ccdc_archive 'CCDC 1432815'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;
_audit_creation_date             2017-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.09 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H41 B N2 O P2'
_chemical_formula_sum            'C27 H41 B N2 O P2'
_chemical_formula_weight         482.37
_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'
B B 0.0090 0.0039 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   12.9335(12)
_cell_length_b                   20.8660(18)
_cell_length_c                   10.2861(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2775.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9059
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      4.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0840 before and 0.0557 after correction. The Ratio of minimum to maximum transmission is 0.8575. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method toluene
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         68.328
_diffrn_reflns_theta_min         4.237
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Platinum135 CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Pt-135'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker FR-591'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2367
_reflns_number_total             2624
_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       'SAINT v8.37A (Bruker, 2016)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2624
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.171
_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)+(0.0986P)²+3.1945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1764
_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
 B1-H1B = B1-H1A
 1.2 with sigma of 0.02
 P2-P1 \\sim P2A-P1A
 with sigma of 0.02
 O1A-C1A \\sim O1-C1
 with sigma of 0.02
 P2A-C1A \\sim P2-C1
 with sigma of 0.02
 P1-B1 \\sim P1A-B1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(P2A) = Uanis(P2)
Uanis(P1) = Uanis(P1A)
Uanis(B1) = Uanis(B1A)
Uanis(C1A) = Uanis(C1)
Uanis(O1A) = Uanis(O1)
4. Rigid body (RIGU) restrains
 P2A, C1A, O1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, C1, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(P2A)=Sof(C1A)=Sof(O1A)=Sof(P1A)=Sof(B1A)=0.5*(1-FVAR(2))
 Sof(P1)=Sof(B1)=Sof(P2)=Sof(C1)=Sof(O1)=0.5*FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7)
6.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C10(H10A,H10B,
 H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.85406(14) 0.7500 0.17418(15) 0.0182(4) Uani 0.841(3) 2 d DS T P A 1
N1 N 0.91745(15) 0.69212(8) 0.09898(17) 0.0218(4) Uani 1 1 d . . . . .
C5 C 0.8967(2) 0.51607(12) 0.1558(2) 0.0322(6) Uani 1 1 d . . . . .
H5 H 0.9197 0.4845 0.2158 0.039 Uiso 1 1 calc R . . . .
C4 C 0.92323(19) 0.58040(11) 0.1759(2) 0.0264(5) Uani 1 1 d . . . . .
C6 C 0.8377(2) 0.49761(11) 0.0506(3) 0.0346(6) Uani 1 1 d . . . . .
H6 H 0.8195 0.4539 0.0396 0.042 Uiso 1 1 calc R . . . .
C8 C 0.83049(19) 0.60735(11) -0.0244(2) 0.0260(5) Uani 1 1 d . . . . .
C3 C 0.88836(18) 0.62557(10) 0.0858(2) 0.0228(5) Uani 1 1 d . . . . .
C7 C 0.8052(2) 0.54266(12) -0.0387(2) 0.0329(6) Uani 1 1 d . . . . .
H7 H 0.7650 0.5294 -0.1112 0.039 Uiso 1 1 calc R . . . .
C9 C 0.7997(2) 0.65440(12) -0.1303(2) 0.0341(6) Uani 1 1 d . . . . .
H9 H 0.8147 0.6986 -0.0977 0.041 Uiso 1 1 calc R . . . .
C2 C 1.01615(19) 0.71407(12) 0.0457(3) 0.0368(6) Uani 1 1 d . . . . .
H2A H 1.0250 0.6978 -0.0440 0.044 Uiso 1 1 calc R . . . .
H2B H 1.0740 0.6978 0.0995 0.044 Uiso 1 1 calc R . . . .
C12 C 0.9898(2) 0.59715(12) 0.2924(2) 0.0322(6) Uani 1 1 d . . . . .
H12 H 0.9997 0.6447 0.2927 0.039 Uiso 1 1 calc R . . . .
B1 B 0.7070(5) 0.7500 0.1624(7) 0.0283(15) Uani 0.841(3) 2 d DS T P A 1
C13 C 1.0961(2) 0.56630(15) 0.2839(3) 0.0480(8) Uani 1 1 d . . . . .
H13A H 1.0890 0.5196 0.2875 0.072 Uiso 1 1 calc GR . . . .
H13B H 1.1388 0.5809 0.3569 0.072 Uiso 1 1 calc GR . . . .
H13C H 1.1292 0.5786 0.2019 0.072 Uiso 1 1 calc GR . . . .
C11 C 0.6858(3) 0.65142(16) -0.1650(4) 0.0569(9) Uani 1 1 d . . . . .
H11A H 0.6699 0.6094 -0.2025 0.085 Uiso 1 1 calc GR . . . .
H11B H 0.6698 0.6850 -0.2284 0.085 Uiso 1 1 calc GR . . . .
H11C H 0.6443 0.6579 -0.0864 0.085 Uiso 1 1 calc GR . . . .
C14 C 0.9358(3) 0.57874(15) 0.4198(3) 0.0507(8) Uani 1 1 d . . . . .
H14A H 0.8678 0.5993 0.4237 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.9779 0.5930 0.4936 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.9274 0.5321 0.4236 0.076 Uiso 1 1 calc GR . . . .
C10 C 0.8672(3) 0.64288(17) -0.2509(3) 0.0591(10) Uani 1 1 d . . . . .
H10A H 0.9403 0.6432 -0.2258 0.089 Uiso 1 1 calc GR . . . .
H10B H 0.8545 0.6768 -0.3148 0.089 Uiso 1 1 calc GR . . . .
H10C H 0.8499 0.6012 -0.2892 0.089 Uiso 1 1 calc GR . . . .
P2 P 0.91199(11) 0.7500 0.38206(11) 0.0348(4) Uani 0.841(3) 2 d DS TU P A 1
P2A P 0.8520(7) 0.7500 0.3626(6) 0.0348(4) Uani 0.159(3) 2 d DS TU P A 2
C1 C 0.8056(5) 0.7500 0.4476(6) 0.081(2) Uani 0.841(3) 2 d DS TU P A 1
O1 O 0.7311(4) 0.7500 0.5113(6) 0.146(3) Uani 0.841(3) 2 d DS TU P A 1
C1A C 0.800(3) 0.6913(18) 0.415(4) 0.081(2) Uani 0.0796(14) 1 d D U . A 2
O1A O 0.736(3) 0.667(3) 0.471(4) 0.146(3) Uani 0.0796(14) 1 d D U . A 2
P1A P 0.8362(10) 0.7500 0.1500(10) 0.0182(4) Uani 0.159(3) 2 d DS T P A 2
B1A B 0.694(2) 0.762(3) 0.189(7) 0.0283(15) Uani 0.0796(14) 1 d D . . A 2
H1A H 0.679(4) 0.7500 0.054(3) 0.079(18) Uiso 1 2 d DS T P . .
H1B H 0.678(3) 0.7066(15) 0.227(4) 0.081(13) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.652(2) 8_575 ?
P1 N1 1.652(2) . ?
P1 B1 1.906(6) . ?
P1 P2 2.2657(16) . ?
N1 C3 1.445(3) . ?
N1 C2 1.463(3) . ?
N1 P1A 1.684(10) . ?
C5 C4 1.401(3) . ?
C5 C6 1.379(4) . ?
C4 C3 1.397(3) . ?
C4 C12 1.516(3) . ?
C6 C7 1.380(4) . ?
C8 C3 1.410(3) . ?
C8 C7 1.397(3) . ?
C8 C9 1.519(3) . ?
C9 C11 1.517(4) . ?
C9 C10 1.536(4) . ?
C2 C2 1.499(5) 8_575 ?
C12 C13 1.521(4) . ?
C12 C14 1.534(4) . ?
P2 C1 1.533(6) . ?
P2A C1A 1.50(2) 8_575 ?
P2A C1A 1.50(2) . ?
P2A P1A 2.197(11) . ?
C1 O1 1.165(8) . ?
C1A O1A 1.13(2) . ?
P1A N1 1.684(10) 8_575 ?
P1A B1A 1.906(19) 8_575 ?
P1A B1A 1.906(19) . ?
B1A B1A 0.51(11) 8_575 ?

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 P1 N1 93.95(16) 8_575 . ?
N1 P1 B1 117.74(14) 8_575 . ?
N1 P1 B1 117.74(15) . . ?
N1 P1 P2 106.13(8) 8_575 . ?
N1 P1 P2 106.13(8) . . ?
B1 P1 P2 113.0(2) . . ?
C3 N1 P1 128.12(16) . . ?
C3 N1 C2 119.54(18) . . ?
C3 N1 P1A 123.8(4) . . ?
C2 N1 P1 112.30(15) . . ?
C2 N1 P1A 115.9(4) . . ?
C6 C5 C4 121.3(2) . . ?
C5 C4 C12 118.5(2) . . ?
C3 C4 C5 118.0(2) . . ?
C3 C4 C12 123.5(2) . . ?
C5 C6 C7 120.1(2) . . ?
C3 C8 C9 122.7(2) . . ?
C7 C8 C3 118.0(2) . . ?
C7 C8 C9 119.2(2) . . ?
C4 C3 N1 120.1(2) . . ?
C4 C3 C8 121.5(2) . . ?
C8 C3 N1 118.2(2) . . ?
C6 C7 C8 121.1(2) . . ?
C8 C9 C10 109.2(2) . . ?
C11 C9 C8 113.4(2) . . ?
C11 C9 C10 110.8(3) . . ?
N1 C2 C2 108.25(12) . 8_575 ?
C4 C12 C13 111.7(2) . . ?
C4 C12 C14 111.1(2) . . ?
C13 C12 C14 110.8(2) . . ?
C1 P2 P1 96.8(2) . . ?
C1A P2A C1A 110(4) 8_575 . ?
C1A P2A P1A 108.3(18) 8_575 . ?
C1A P2A P1A 108.3(18) . . ?
O1 C1 P2 171.9(6) . . ?
O1A C1A P2A 152(6) . . ?
N1 P1A N1 91.6(7) 8_575 . ?
N1 P1A P2A 104.6(4) . . ?
N1 P1A P2A 104.6(4) 8_575 . ?
N1 P1A B1A 125.0(17) 8_575 . ?
N1 P1A B1A 125.0(17) . 8_575 ?
N1 P1A B1A 140.0(17) . . ?
N1 P1A B1A 140.0(17) 8_575 8_575 ?
B1A P1A P2A 83(2) 8_575 . ?
B1A P1A P2A 83(2) . . ?
B1A P1A B1A 15(3) 8_575 . ?
B1A B1A P1A 82.3(16) 8_575 . ?

_olex2_exptl_crystal_mounting_method fomblin
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p-1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1528506'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;
_audit_creation_date             2017-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.09 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        10_polym
_chemical_formula_moiety         'C218 H276 N4 Na2 O6 P6'
_chemical_formula_sum            'C218 H276 N4 Na2 O6 P6'
_chemical_formula_weight         3280.21
_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                   14.6157(11)
_cell_length_b                   18.3339(15)
_cell_length_c                   23.554(2)
_cell_angle_alpha                85.401(7)
_cell_angle_beta                 81.374(6)
_cell_angle_gamma                78.671(5)
_cell_volume                     6110.2(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9685
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.13
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.3201
_exptl_absorpt_correction_T_min  0.1870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1094 before and 0.0825 after correction. The Ratio of minimum to maximum transmission is 0.5842. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.891
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1772
_exptl_crystal_recrystallization_method benzene
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            102657
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         68.825
_diffrn_reflns_theta_min         1.900
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker FR-591'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17130
_reflns_number_total             21898
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.9-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         1.344
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1157
_refine_ls_number_reflns         21898
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0850
_refine_ls_restrained_S_all      1.030
_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)+(0.0860P)²+14.6923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2248
_refine_ls_wR_factor_ref         0.2404
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C109-C108 = C110-C109 = C111-C110 = C109-C114 = C114-C111
 1.5 with sigma of 0.02
 C103-C102 = C107-C106 = C102-C101 = C106-C105 = C105-C104 = C101-C100
 1.5 with sigma of 0.02
 C107-C104
 2.13 with sigma of 0.02
 C103-C100
 2.13 with sigma of 0.02
 C111-C108
 2.13 with sigma of 0.02
 C114-O2
 2.33 with sigma of 0.02
 O3A-C107 \\sim O3-C103 \\sim O3-C100 \\sim O3A-C104 \\sim O2A-C111 \\sim
O2A-C108
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O3A)
Uanis(C103) = Uanis(C107)
Uanis(C102) = Uanis(C106)
Uanis(C101) = Uanis(C105)
Uanis(C100) = Uanis(C104)
Uanis(C114) = Uanis(C110)
Uanis(O2A) = Uanis(O2)
4. Others
 Sof(Na1A)=1-FVAR(1)
 Sof(Na1)=FVAR(1)
 Sof(O2A)=Sof(O3A)=1-FVAR(2)
 Sof(O2)=Sof(O3)=FVAR(2)
 Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C16B)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C17B)=Sof(H17A)=Sof(H17B)=Sof(H17C)=1-FVAR(3)
 Sof(C18)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C17)=Sof(H17D)=Sof(H17E)=Sof(H17F)=
 Sof(C16)=Sof(H16D)=Sof(H16E)=Sof(H16F)=FVAR(3)
 Sof(C107)=Sof(H10E)=Sof(H10F)=Sof(C105)=Sof(H10K)=Sof(H10L)=Sof(C106)=
 Sof(H10M)=Sof(H10N)=Sof(C104)=Sof(H10O)=Sof(H10P)=1-FVAR(4)
 Sof(C100)=Sof(H10Q)=Sof(H10R)=Sof(C101)=Sof(H10S)=Sof(H10T)=Sof(C102)=
 Sof(H10U)=Sof(H10V)=Sof(C103)=Sof(H10W)=Sof(H10X)=FVAR(4)
 Sof(H11C)=Sof(H11D)=Sof(H10C)=Sof(H10D)=Sof(H10I)=Sof(H10J)=Sof(C110)=
 Sof(H11E)=Sof(H11F)=1-FVAR(5)
 Sof(H11A)=Sof(H11B)=Sof(H10A)=Sof(H10B)=Sof(H10G)=Sof(H10H)=Sof(C114)=
 Sof(H11G)=Sof(H11H)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C8(H8), C29(H29), C80(H80)
5.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C50(H50A,H50B), C111(H11A,H11B), C111(H11C,H11D), C109(H10C,
 H10D), C109(H10A,H10B), C107(H10E,H10F), C108(H10G,H10H), C108(H10I,H10J),
 C110(H11E,H11F), C105(H10K,H10L), C106(H10M,H10N), C104(H10O,H10P), C100(H10Q,
 H10R), C101(H10S,H10T), C102(H10U,H10V), C103(H10W,H10X), C114(H11G,H11H)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C92(H92), C14(H14), C42(H42), C93(H93), C54(H54), C56(H56), C82(H82),
 C24(H24), C75(H75), C5(H5), C61(H61), C41(H41), C86(H86), C31(H31), C11(H11),
 C20(H20), C71(H71), C10(H10), C21(H21), C96(H96), C83(H83), C95(H95), C85(H85),
  C23(H23), C45(H45), C32(H32), C13(H13), C64(H64), C34(H34), C72(H72),
 C65(H65), C44(H44), C62(H62), C74(H74), C35(H35)
5.d Idealised Me refined as rotating group:
 C99(H99A,H99B,H99C), C58(H58A,H58B,H58C), C7(H7A,H7B,H7C), C79(H79A,H79B,
 H79C), C38(H38A,H38B,H38C), C6AA(H6AA,H6AB,H6AC), C49(H49A,H49B,H49C),
 C48(H48A,H48B,H48C), C88(H88A,H88B,H88C), C78(H78A,H78B,H78C), C98(H98A,H98B,
 H98C), C37(H37A,H37B,H37C), C47(H47A,H47B,H47C), C77(H77A,H77B,H77C), C89(H89A,
 H89B,H89C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C68(H68A,H68B,H68C),
 C90(H90A,H90B,H90C), C39(H39A,H39B,H39C), C28(H28A,H28B,H28C), C69(H69A,H69B,
 H69C), C67(H67A,H67B,H67C), C18B(H18A,H18B,H18C), C16B(H16A,H16B,H16C),
 C17B(H17A,H17B,H17C), C18(H18D,H18E,H18F), C17(H17D,H17E,H17F), C16(H16D,H16E,
 H16F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.50089(6) 0.34411(5) 0.67236(4) 0.0339(2) Uani 1 1 d . . . A 1
P2 P 0.50428(7) 0.45865(6) 0.67672(4) 0.0405(2) Uani 1 1 d . . . A 1
P3 P 0.48556(7) 0.35902(6) 0.58313(4) 0.0449(2) Uani 1 1 d . . . A 1
Na1 Na 0.38755(15) 0.55941(14) 0.50080(10) 0.0449(8) Uani 0.642(5) 1 d . . P B
1
O1 O 0.4904(2) 0.50811(18) 0.56479(13) 0.0583(8) Uani 1 1 d . . . . .
N2 N 0.41972(18) 0.30347(16) 0.71470(13) 0.0327(6) Uani 1 1 d . . . . .
N1 N 0.58952(19) 0.28371(16) 0.69743(12) 0.0333(6) Uani 1 1 d . . . . .
C60 C 0.6889(2) 0.3121(2) 0.80178(16) 0.0344(7) Uani 1 1 d . . . . .
C2 C 0.2729(2) 0.39066(19) 0.74789(15) 0.0319(7) Uani 1 1 d . . . . .
C94 C 0.7514(2) -0.0136(2) 0.72746(16) 0.0370(8) Uani 1 1 d . . . . .
C9 C 0.2730(2) 0.2192(2) 0.59400(16) 0.0344(7) Uani 1 1 d . . . . .
C19 C 0.3336(2) 0.1697(2) 0.68793(16) 0.0347(7) Uani 1 1 d . . . . .
C12 C 0.1825(2) 0.1929(2) 0.50129(16) 0.0385(8) Uani 1 1 d . . . . .
C3 C 0.1816(2) 0.4246(2) 0.73809(15) 0.0352(8) Uani 1 1 d . . . . .
H3 H 0.148336 0.463979 0.761285 0.042 Uiso 1 1 calc R . . . .
C8 C 0.3227(2) 0.23464(19) 0.64314(15) 0.0331(7) Uani 1 1 d . . . . .
H8 H 0.387653 0.241093 0.625954 0.040 Uiso 1 1 calc R . . . .
C92 C 0.6688(2) 0.0515(2) 0.65023(16) 0.0350(7) Uani 1 1 d . . . . .
H92 H 0.625283 0.051628 0.624050 0.042 Uiso 1 1 calc R . . . .
C91 C 0.7132(2) 0.1126(2) 0.64931(16) 0.0344(7) Uani 1 1 d . . . . .
C14 C 0.2054(2) 0.1744(2) 0.60218(17) 0.0378(8) Uani 1 1 d . . . . .
H14 H 0.189167 0.152331 0.639269 0.045 Uiso 1 1 calc R . . . .
C42 C 0.3432(2) 0.3136(2) 0.94615(16) 0.0377(8) Uani 1 1 d . . . . .
H42 H 0.377420 0.317544 0.976681 0.045 Uiso 1 1 calc R . . . .
C93 C 0.6872(2) -0.0095(2) 0.68875(16) 0.0376(8) Uani 1 1 d . . . . .
H93 H 0.654820 -0.049614 0.688581 0.045 Uiso 1 1 calc R . . . .
C54 C 0.8206(2) 0.3449(2) 0.66580(15) 0.0347(7) Uani 1 1 d . . . . .
H54 H 0.852762 0.378031 0.680404 0.042 Uiso 1 1 calc R . . . .
C6 C 0.2757(2) 0.30616(19) 0.67284(15) 0.0316(7) Uani 1 1 d . . . . .
C56 C 0.8165(2) 0.2571(2) 0.59705(15) 0.0346(7) Uani 1 1 d . . . . .
H56 H 0.845691 0.229690 0.564477 0.042 Uiso 1 1 calc R . . . .
C40 C 0.3033(2) 0.3589(2) 0.85112(15) 0.0339(7) Uani 1 1 d . . . . .
C30 C 0.2729(2) 0.4938(2) 0.81385(15) 0.0343(7) Uani 1 1 d . . . . .
C82 C 0.7951(2) 0.1082(2) 0.52675(16) 0.0377(8) Uani 1 1 d . . . . .
H82 H 0.832582 0.081558 0.554029 0.045 Uiso 1 1 calc R . . . .
C24 C 0.4111(2) 0.1119(2) 0.68052(17) 0.0390(8) Uani 1 1 d . . . . .
H24 H 0.456000 0.112328 0.646895 0.047 Uiso 1 1 calc R . . . .
C22 C 0.3597(2) 0.0491(2) 0.77157(17) 0.0397(8) Uani 1 1 d . . . . .
C75 C 0.8154(2) 0.4198(2) 0.79599(16) 0.0372(8) Uani 1 1 d . . . . .
H75 H 0.835736 0.371342 0.812321 0.045 Uiso 1 1 calc R . . . .
C5 C 0.1858(2) 0.3424(2) 0.66404(16) 0.0349(7) Uani 1 1 d . . . . .
H5 H 0.156060 0.325584 0.635689 0.042 Uiso 1 1 calc R . . . .
C81 C 0.7175(2) 0.1621(2) 0.54466(16) 0.0357(8) Uani 1 1 d . . . . .
C61 C 0.7567(2) 0.2485(2) 0.80633(16) 0.0393(8) Uani 1 1 d . . . . .
H61 H 0.807966 0.239010 0.776261 0.047 Uiso 1 1 calc R . . . .
C52 C 0.6849(2) 0.2865(2) 0.67207(15) 0.0321(7) Uani 1 1 d . . . . .
C41 C 0.3516(2) 0.3616(2) 0.89727(16) 0.0374(8) Uani 1 1 d . . . . .
H41 H 0.391426 0.397154 0.895507 0.045 Uiso 1 1 calc R . . . .
O2 O 0.2761(5) 0.6232(5) 0.5674(3) 0.0703(18) Uani 0.647(6) 1 d D . P B 1
C86 C 0.6658(3) 0.2004(2) 0.50265(17) 0.0408(8) Uani 1 1 d . . . . .
H86 H 0.613054 0.238301 0.513673 0.049 Uiso 1 1 calc R . . . .
C55 C 0.8619(2) 0.3080(2) 0.61612(15) 0.0362(8) Uani 1 1 d . . . . .
C31 C 0.2975(3) 0.5522(2) 0.77604(16) 0.0411(8) Uani 1 1 d . . . . .
H31 H 0.338464 0.541099 0.741273 0.049 Uiso 1 1 calc R . . . .
C70 C 0.7418(2) 0.4323(2) 0.76319(15) 0.0341(7) Uani 1 1 d . . . . .
C11 C 0.2502(3) 0.2373(2) 0.49350(17) 0.0442(9) Uani 1 1 d . . . . .
H11 H 0.266594 0.259223 0.456371 0.053 Uiso 1 1 calc R . . . .
C1 C 0.3217(2) 0.33395(19) 0.71319(15) 0.0312(7) Uani 1 1 d . . . . .
C20 C 0.2684(2) 0.1645(2) 0.73678(16) 0.0366(8) Uani 1 1 d . . . . .
H20 H 0.213597 0.202165 0.742388 0.044 Uiso 1 1 calc R . . . .
C4 C 0.1385(2) 0.4024(2) 0.69555(16) 0.0357(8) Uani 1 1 d . . . . .
C51 C 0.5589(2) 0.2216(2) 0.73470(15) 0.0336(7) Uani 1 1 d . . . . .
H51A H 0.600581 0.205350 0.764637 0.040 Uiso 1 1 calc R . . . .
H51B H 0.559124 0.178537 0.711829 0.040 Uiso 1 1 calc R . . . .
C73 C 0.8319(2) 0.5490(2) 0.78243(16) 0.0379(8) Uani 1 1 d . . . . .
C43 C 0.2865(3) 0.2604(2) 0.95140(16) 0.0394(8) Uani 1 1 d . . . . .
C29 C 0.3139(2) 0.4134(2) 0.79858(15) 0.0337(7) Uani 1 1 d . . . . .
H29 H 0.382951 0.410464 0.786140 0.040 Uiso 1 1 calc R . . . .
C71 C 0.7142(2) 0.5034(2) 0.73987(16) 0.0393(8) Uani 1 1 d . . . . .
H71 H 0.664752 0.513022 0.716756 0.047 Uiso 1 1 calc R . . . .
C50 C 0.4594(2) 0.25422(19) 0.76154(15) 0.0333(7) Uani 1 1 d . . . . .
H50A H 0.422416 0.214480 0.773767 0.040 Uiso 1 1 calc R . . . .
H50B H 0.460359 0.282959 0.795209 0.040 Uiso 1 1 calc R . . . .
C10 C 0.2952(3) 0.2506(2) 0.53919(17) 0.0420(9) Uani 1 1 d . . . . .
H10 H 0.341293 0.281487 0.532590 0.050 Uiso 1 1 calc R . . . .
C21 C 0.2812(2) 0.1055(2) 0.77783(17) 0.0386(8) Uani 1 1 d . . . . .
H21 H 0.235075 0.104035 0.810722 0.046 Uiso 1 1 calc R . . . .
C59 C 0.6924(2) 0.3699(2) 0.75153(15) 0.0336(7) Uani 1 1 d . . . . .
H59 H 0.632(3) 0.390(2) 0.7464(17) 0.040 Uiso 1 1 d R . . . .
C57 C 0.7289(2) 0.24505(19) 0.62453(15) 0.0318(7) Uani 1 1 d . . . . .
C96 C 0.7787(2) 0.1082(2) 0.68728(17) 0.0386(8) Uani 1 1 d . . . . .
H96 H 0.811747 0.148007 0.687154 0.046 Uiso 1 1 calc R . . . .
C83 C 0.8179(3) 0.0931(2) 0.46880(17) 0.0421(9) Uani 1 1 d . . . . .
H83 H 0.871319 0.055942 0.457419 0.050 Uiso 1 1 calc R . . . .
C53 C 0.7333(2) 0.33423(19) 0.69454(15) 0.0326(7) Uani 1 1 d . . . . .
C95 C 0.7968(2) 0.0471(2) 0.72524(17) 0.0405(8) Uani 1 1 d . . . . .
H95 H 0.841682 0.046378 0.750665 0.049 Uiso 1 1 calc R . . . .
C85 C 0.6895(3) 0.1843(2) 0.44521(17) 0.0454(9) Uani 1 1 d . . . . .
H85 H 0.652323 0.211199 0.417855 0.054 Uiso 1 1 calc R . . . .
C80 C 0.6887(2) 0.18043(19) 0.60777(15) 0.0328(7) Uani 1 1 d . . . . .
H80 H 0.618548 0.195904 0.613728 0.039 Uiso 1 1 calc R . . . .
C33 C 0.2036(2) 0.6449(2) 0.83919(16) 0.0388(8) Uani 1 1 d . . . . .
C23 C 0.4237(3) 0.0536(2) 0.72166(17) 0.0424(9) Uani 1 1 d . . . . .
H23 H 0.477799 0.015333 0.715637 0.051 Uiso 1 1 calc R . . . .
C45 C 0.2458(2) 0.3056(2) 0.85583(16) 0.0394(8) Uani 1 1 d . . . . .
H45 H 0.211204 0.302229 0.825383 0.047 Uiso 1 1 calc R . . . .
C32 C 0.2629(3) 0.6254(2) 0.78872(17) 0.0426(9) Uani 1 1 d . . . . .
H32 H 0.280162 0.663763 0.762111 0.051 Uiso 1 1 calc R . . . .
C97 C 0.7740(3) -0.0790(2) 0.77111(17) 0.0415(8) Uani 1 1 d . . . . .
C13 C 0.1611(2) 0.1616(2) 0.55663(17) 0.0396(8) Uani 1 1 d . . . . .
H13 H 0.115075 0.130688 0.563315 0.048 Uiso 1 1 calc R . . . .
C64 C 0.6096(3) 0.2725(2) 0.89376(16) 0.0432(9) Uani 1 1 d . . . . .
H64 H 0.557590 0.281583 0.923414 0.052 Uiso 1 1 calc R . . . .
C34 C 0.1781(3) 0.5868(2) 0.87598(17) 0.0411(8) Uani 1 1 d . . . . .
H34 H 0.136517 0.598020 0.910489 0.049 Uiso 1 1 calc R . . . .
C72 C 0.7578(3) 0.5606(2) 0.74981(17) 0.0410(8) Uani 1 1 d . . . . .
H72 H 0.736643 0.609246 0.733969 0.049 Uiso 1 1 calc R . . . .
C65 C 0.6147(3) 0.3232(2) 0.84716(16) 0.0392(8) Uani 1 1 d . . . . .
H65 H 0.566886 0.366490 0.845936 0.047 Uiso 1 1 calc R . . . .
C63 C 0.6780(3) 0.2085(2) 0.89872(16) 0.0408(8) Uani 1 1 d . . . . .
C15 C 0.1366(3) 0.1748(2) 0.45061(17) 0.0436(9) Uani 1 1 d . . . . .
C44 C 0.2382(3) 0.2574(2) 0.90442(17) 0.0418(8) Uani 1 1 d . . . . .
H44 H 0.199278 0.221269 0.905887 0.050 Uiso 1 1 calc R . . . .
C36 C 0.1699(3) 0.7268(2) 0.85243(18) 0.0467(9) Uani 1 1 d . . . . .
C62 C 0.7523(3) 0.1980(2) 0.85349(17) 0.0412(8) Uani 1 1 d . . . . .
H62 H 0.800878 0.155309 0.855023 0.049 Uiso 1 1 calc R . . . .
C84 C 0.7656(3) 0.1304(2) 0.42680(17) 0.0436(9) Uani 1 1 d . . . . .
C99 C 0.8780(3) -0.1157(3) 0.7575(2) 0.0526(10) Uani 1 1 d . . . . .
H99A H 0.890368 -0.132473 0.718090 0.079 Uiso 1 1 calc GR . . . .
H99B H 0.892312 -0.158619 0.784444 0.079 Uiso 1 1 calc GR . . . .
H99C H 0.917834 -0.079626 0.761150 0.079 Uiso 1 1 calc GR . . . .
C76 C 0.8760(3) 0.6145(2) 0.79448(18) 0.0427(9) Uani 1 1 d . . . . .
C58 C 0.9549(3) 0.3229(2) 0.58409(18) 0.0443(9) Uani 1 1 d . . . . .
H58A H 0.964581 0.371702 0.593545 0.066 Uiso 1 1 calc GR . . . .
H58B H 0.953958 0.322533 0.542598 0.066 Uiso 1 1 calc GR . . . .
H58C H 1.006339 0.284182 0.595399 0.066 Uiso 1 1 calc GR . . . .
C87 C 0.7902(3) 0.1084(3) 0.36378(18) 0.0499(10) Uani 1 1 d . . . . .
C74 C 0.8597(2) 0.4776(2) 0.80517(16) 0.0383(8) Uani 1 1 d . . . . .
H74 H 0.910071 0.467782 0.827566 0.046 Uiso 1 1 calc R . . . .
C35 C 0.2121(2) 0.5128(2) 0.86347(16) 0.0394(8) Uani 1 1 d . . . . .
H35 H 0.193160 0.474515 0.889540 0.047 Uiso 1 1 calc R . . . .
C25 C 0.3791(3) -0.0131(2) 0.81854(18) 0.0459(9) Uani 1 1 d . . . . .
C46 C 0.2725(3) 0.2085(2) 1.00552(17) 0.0444(9) Uani 1 1 d . . . . .
C7 C 0.0424(3) 0.4432(2) 0.68360(19) 0.0456(9) Uani 1 1 d . . . . .
H7A H -0.005569 0.414687 0.701382 0.068 Uiso 1 1 calc GR . . . .
H7B H 0.041169 0.448985 0.641973 0.068 Uiso 1 1 calc GR . . . .
H7C H 0.029142 0.492459 0.699686 0.068 Uiso 1 1 calc GR . . . .
C79 C 0.8990(3) 0.6607(2) 0.7386(2) 0.0541(11) Uani 1 1 d . . . . .
H79A H 0.944201 0.629217 0.711477 0.081 Uiso 1 1 calc GR . . . .
H79B H 0.926414 0.702575 0.747157 0.081 Uiso 1 1 calc GR . . . .
H79C H 0.841157 0.679665 0.721643 0.081 Uiso 1 1 calc GR . . . .
C02G C 0.4918(3) 0.4542(3) 0.60140(18) 0.0505(10) Uani 1 1 d . . . . .
C38 C 0.2560(3) 0.7638(3) 0.8508(2) 0.0620(12) Uani 1 1 d . . . . .
H38A H 0.296462 0.737171 0.878348 0.093 Uiso 1 1 calc GR . . . .
H38B H 0.234941 0.815804 0.860960 0.093 Uiso 1 1 calc GR . . . .
H38C H 0.291487 0.762016 0.812011 0.093 Uiso 1 1 calc GR . . . .
C6AA C 0.7135(3) -0.1377(2) 0.7693(2) 0.0512(10) Uani 1 1 d . . . . .
H6AA H 0.646698 -0.114803 0.777142 0.077 Uiso 1 1 calc GR . . . .
H6AB H 0.728545 -0.177850 0.798388 0.077 Uiso 1 1 calc GR . . . .
H6AC H 0.726358 -0.158241 0.731106 0.077 Uiso 1 1 calc GR . . . .
C49 C 0.3370(3) 0.2163(2) 1.04927(18) 0.0478(9) Uani 1 1 d . . . . .
H49A H 0.402781 0.206425 1.031053 0.072 Uiso 1 1 calc GR . . . .
H49B H 0.328524 0.180403 1.081885 0.072 Uiso 1 1 calc GR . . . .
H49C H 0.321176 0.266920 1.062913 0.072 Uiso 1 1 calc GR . . . .
O3 O 0.2704(4) 0.5033(3) 0.4766(2) 0.0649(12) Uani 0.647(6) 1 d D . P B 1
C66 C 0.6691(3) 0.1531(3) 0.95082(18) 0.0521(10) Uani 1 1 d . . . . .
C48 C 0.1696(3) 0.2285(3) 1.03363(18) 0.0498(10) Uani 1 1 d . . . . .
H48A H 0.155610 0.280775 1.043718 0.075 Uiso 1 1 calc GR . . . .
H48B H 0.159695 0.196492 1.068477 0.075 Uiso 1 1 calc GR . . . .
H48C H 0.127759 0.221116 1.006607 0.075 Uiso 1 1 calc GR . . . .
C88 C 0.7275(3) 0.1602(3) 0.3240(2) 0.0627(12) Uani 1 1 d . . . . .
H88A H 0.661571 0.155320 0.335560 0.094 Uiso 1 1 calc GR . . . .
H88B H 0.747329 0.146053 0.284132 0.094 Uiso 1 1 calc GR . . . .
H88C H 0.733734 0.211884 0.327087 0.094 Uiso 1 1 calc GR . . . .
C78 C 0.9659(3) 0.5883(3) 0.8221(2) 0.0592(12) Uani 1 1 d . . . . .
H78A H 0.951191 0.560820 0.858703 0.089 Uiso 1 1 calc GR . . . .
H78B H 0.992050 0.631561 0.829024 0.089 Uiso 1 1 calc GR . . . .
H78C H 1.012151 0.555664 0.796275 0.089 Uiso 1 1 calc GR . . . .
C98 C 0.7562(3) -0.0516(3) 0.83200(19) 0.0552(11) Uani 1 1 d . . . . .
H98A H 0.793392 -0.013113 0.834053 0.083 Uiso 1 1 calc GR . . . .
H98B H 0.774734 -0.093426 0.859119 0.083 Uiso 1 1 calc GR . . . .
H98C H 0.689134 -0.030791 0.841919 0.083 Uiso 1 1 calc GR . . . .
C37 C 0.1103(3) 0.7671(2) 0.8069(2) 0.0565(11) Uani 1 1 d . . . . .
H37A H 0.147158 0.761260 0.768610 0.085 Uiso 1 1 calc GR . . . .
H37B H 0.092060 0.820156 0.814376 0.085 Uiso 1 1 calc GR . . . .
H37C H 0.053591 0.745571 0.808487 0.085 Uiso 1 1 calc GR . . . .
C47 C 0.2930(4) 0.1268(2) 0.9890(2) 0.0560(11) Uani 1 1 d . . . . .
H47A H 0.252131 0.120741 0.961021 0.084 Uiso 1 1 calc GR . . . .
H47B H 0.280782 0.094597 1.023464 0.084 Uiso 1 1 calc GR . . . .
H47C H 0.359071 0.113146 0.972083 0.084 Uiso 1 1 calc GR . . . .
C77 C 0.8046(3) 0.6630(2) 0.83639(19) 0.0506(10) Uani 1 1 d . . . . .
H77A H 0.745781 0.679405 0.819853 0.076 Uiso 1 1 calc GR . . . .
H77B H 0.829780 0.706657 0.843588 0.076 Uiso 1 1 calc GR . . . .
H77C H 0.792207 0.634246 0.872673 0.076 Uiso 1 1 calc GR . . . .
C89 C 0.8915(3) 0.1151(3) 0.3412(2) 0.0608(12) Uani 1 1 d . . . . .
H89A H 0.900257 0.165865 0.345539 0.091 Uiso 1 1 calc GR . . . .
H89B H 0.905196 0.103885 0.300480 0.091 Uiso 1 1 calc GR . . . .
H89C H 0.934283 0.079719 0.363090 0.091 Uiso 1 1 calc GR . . . .
C27 C 0.2922(3) -0.0184(3) 0.8622(2) 0.0610(12) Uani 1 1 d . . . . .
H27A H 0.273550 0.027410 0.883181 0.092 Uiso 1 1 calc GR . . . .
H27B H 0.306746 -0.061048 0.889379 0.092 Uiso 1 1 calc GR . . . .
H27C H 0.240557 -0.025056 0.842185 0.092 Uiso 1 1 calc GR . . . .
C26 C 0.4135(3) -0.0890(3) 0.7921(2) 0.0574(11) Uani 1 1 d . . . . .
H26A H 0.365642 -0.099560 0.770504 0.086 Uiso 1 1 calc GR . . . .
H26B H 0.424501 -0.127784 0.822723 0.086 Uiso 1 1 calc GR . . . .
H26C H 0.472326 -0.088186 0.766060 0.086 Uiso 1 1 calc GR . . . .
C68 C 0.7573(4) 0.0927(3) 0.9530(2) 0.0643(12) Uani 1 1 d . . . . .
H68A H 0.768198 0.063586 0.918684 0.096 Uiso 1 1 calc GR . . . .
H68B H 0.748377 0.059730 0.987447 0.096 Uiso 1 1 calc GR . . . .
H68C H 0.811743 0.115996 0.954286 0.096 Uiso 1 1 calc GR . . . .
C90 C 0.7746(4) 0.0297(3) 0.3603(2) 0.0696(14) Uani 1 1 d . . . . .
H90A H 0.814689 -0.004360 0.384570 0.104 Uiso 1 1 calc GR . . . .
H90B H 0.790582 0.015157 0.320387 0.104 Uiso 1 1 calc GR . . . .
H90C H 0.708336 0.027525 0.373739 0.104 Uiso 1 1 calc GR . . . .
C39 C 0.1104(4) 0.7363(3) 0.9112(2) 0.0697(14) Uani 1 1 d . . . . .
H39A H 0.054093 0.714492 0.912063 0.105 Uiso 1 1 calc GR . . . .
H39B H 0.091583 0.789395 0.918378 0.105 Uiso 1 1 calc GR . . . .
H39C H 0.147319 0.710975 0.940970 0.105 Uiso 1 1 calc GR . . . .
C28 C 0.4571(4) 0.0033(3) 0.8503(2) 0.0668(13) Uani 1 1 d . . . . .
H28A H 0.513533 0.006673 0.822649 0.100 Uiso 1 1 calc GR . . . .
H28B H 0.472181 -0.036835 0.879340 0.100 Uiso 1 1 calc GR . . . .
H28C H 0.435111 0.050659 0.869051 0.100 Uiso 1 1 calc GR . . . .
C111 C 0.1802(4) 0.6583(4) 0.5575(3) 0.0840(18) Uani 1 1 d D . . . .
H11A H 0.142898 0.621929 0.549002 0.101 Uiso 0.215(10) 1 calc R . P B 1
H11B H 0.179207 0.698913 0.527116 0.101 Uiso 0.215(10) 1 calc R . P B 1
H11C H 0.196943 0.706868 0.562828 0.101 Uiso 0.785(10) 1 calc R . P B 2
H11D H 0.155723 0.660031 0.520362 0.101 Uiso 0.785(10) 1 calc R . P B 2
C69 C 0.5850(4) 0.1151(3) 0.9474(2) 0.0659(13) Uani 1 1 d . . . . .
H69A H 0.527555 0.153053 0.946904 0.099 Uiso 1 1 calc GR . . . .
H69B H 0.577127 0.080559 0.980989 0.099 Uiso 1 1 calc GR . . . .
H69C H 0.596778 0.087617 0.912264 0.099 Uiso 1 1 calc GR . . . .
C67 C 0.6499(5) 0.1948(3) 1.0067(2) 0.0728(15) Uani 1 1 d . . . . .
H67A H 0.703409 0.218399 1.009769 0.109 Uiso 1 1 calc GR . . . .
H67B H 0.641127 0.159532 1.039662 0.109 Uiso 1 1 calc GR . . . .
H67C H 0.592754 0.233085 1.006215 0.109 Uiso 1 1 calc GR . . . .
C109 C 0.1711(4) 0.6184(5) 0.6528(3) 0.098(2) Uani 1 1 d D . . . .
H10C H 0.164490 0.662659 0.675609 0.118 Uiso 0.785(10) 1 calc R . P B 2
H10D H 0.151028 0.577435 0.678551 0.118 Uiso 0.785(10) 1 calc R . P B 2
H10A H 0.166150 0.626144 0.694312 0.118 Uiso 0.215(10) 1 calc R . P B 1
H10B H 0.131458 0.582456 0.646786 0.118 Uiso 0.215(10) 1 calc R . P B 1
C107 C 0.2501(13) 0.4829(15) 0.4194(6) 0.076(4) Uani 0.458(7) 1 d D . P B 2
H10E H 0.306993 0.472697 0.390508 0.091 Uiso 0.458(7) 1 calc R . P B 2
H10F H 0.230279 0.537522 0.422183 0.091 Uiso 0.458(7) 1 calc R . P B 2
C108 C 0.2679(4) 0.5964(5) 0.6266(2) 0.112(3) Uani 1 1 d D . . . .
H10G H 0.310169 0.617562 0.647087 0.134 Uiso 0.215(10) 1 calc R . P B 1
H10H H 0.286468 0.541428 0.629117 0.134 Uiso 0.215(10) 1 calc R . P B 1
H10I H 0.296417 0.547674 0.643681 0.134 Uiso 0.785(10) 1 calc R . P B 2
H10J H 0.305449 0.633817 0.632634 0.134 Uiso 0.785(10) 1 calc R . P B 2
C110 C 0.1139(5) 0.6357(5) 0.6062(3) 0.078(2) Uani 0.785(10) 1 d D . P B 2
H11E H 0.059919 0.676782 0.615843 0.094 Uiso 0.785(10) 1 calc R . P B 2
H11F H 0.089906 0.591537 0.597623 0.094 Uiso 0.785(10) 1 calc R . P B 2
C18B C 0.0482(11) 0.1396(15) 0.4727(7) 0.058(5) Uani 0.37(2) 1 d . . P C 2
H18A H 0.067813 0.090587 0.491655 0.086 Uiso 0.37(2) 1 calc GR . P C 2
H18B H 0.016023 0.133906 0.440135 0.086 Uiso 0.37(2) 1 calc GR . P C 2
H18C H 0.005260 0.172003 0.500177 0.086 Uiso 0.37(2) 1 calc GR . P C 2
C16B C 0.2063(15) 0.1180(18) 0.4153(12) 0.074(7) Uani 0.37(2) 1 d . . P C 2
H16A H 0.263238 0.138184 0.400999 0.111 Uiso 0.37(2) 1 calc GR . P C 2
H16B H 0.178070 0.106436 0.382664 0.111 Uiso 0.37(2) 1 calc GR . P C 2
H16C H 0.222794 0.072424 0.439259 0.111 Uiso 0.37(2) 1 calc GR . P C 2
C105 C 0.1168(10) 0.4340(9) 0.4592(7) 0.099(4) Uani 0.458(7) 1 d D . P B 2
H10K H 0.054010 0.466881 0.462511 0.119 Uiso 0.458(7) 1 calc R . P B 2
H10L H 0.108076 0.381519 0.462385 0.119 Uiso 0.458(7) 1 calc R . P B 2
C106 C 0.174(2) 0.450(2) 0.4039(8) 0.094(4) Uani 0.458(7) 1 d D . P B 2
H10M H 0.199457 0.403648 0.383518 0.112 Uiso 0.458(7) 1 calc R . P B 2
H10N H 0.135045 0.485356 0.378923 0.112 Uiso 0.458(7) 1 calc R . P B 2
C17B C 0.1040(19) 0.2456(10) 0.4179(10) 0.073(6) Uani 0.37(2) 1 d . . P C 2
H17A H 0.054755 0.277546 0.442436 0.109 Uiso 0.37(2) 1 calc GR . P C 2
H17B H 0.078719 0.234628 0.383939 0.109 Uiso 0.37(2) 1 calc GR . P C 2
H17C H 0.157187 0.271149 0.405747 0.109 Uiso 0.37(2) 1 calc GR . P C 2
C104 C 0.1697(9) 0.4480(8) 0.5046(5) 0.064(2) Uani 0.458(7) 1 d D . P B 2
H10O H 0.168209 0.408801 0.535976 0.077 Uiso 0.458(7) 1 calc R . P B 2
H10P H 0.142527 0.496975 0.520813 0.077 Uiso 0.458(7) 1 calc R . P B 2
Na1A Na 0.3866(4) 0.4784(3) 0.5144(2) 0.0681(19) Uani 0.358(5) 1 d . . P B 2
O2A O 0.2658(9) 0.5910(7) 0.5631(6) 0.0703(18) Uani 0.353(6) 1 d D . P B 2
O3A O 0.2685(7) 0.4468(6) 0.4756(4) 0.0649(12) Uani 0.353(6) 1 d D . P B 2
C18 C 0.0303(6) 0.1858(9) 0.4655(4) 0.058(3) Uani 0.63(2) 1 d . . P C 1
H18D H 0.014177 0.154443 0.499753 0.087 Uiso 0.63(2) 1 calc GR . P C 1
H18E H 0.003270 0.171930 0.433183 0.087 Uiso 0.63(2) 1 calc GR . P C 1
H18F H 0.004883 0.238214 0.473071 0.087 Uiso 0.63(2) 1 calc GR . P C 1
C17 C 0.1580(10) 0.2243(7) 0.3954(4) 0.063(3) Uani 0.63(2) 1 d . . P C 1
H17D H 0.134990 0.276852 0.403600 0.095 Uiso 0.63(2) 1 calc GR . P C 1
H17E H 0.126327 0.211359 0.364849 0.095 Uiso 0.63(2) 1 calc GR . P C 1
H17F H 0.226114 0.216030 0.383060 0.095 Uiso 0.63(2) 1 calc GR . P C 1
C16 C 0.1765(12) 0.0953(8) 0.4373(6) 0.070(4) Uani 0.63(2) 1 d . . P C 1
H16D H 0.245402 0.088290 0.429666 0.106 Uiso 0.63(2) 1 calc GR . P C 1
H16E H 0.152268 0.083219 0.403268 0.106 Uiso 0.63(2) 1 calc GR . P C 1
H16F H 0.158059 0.062476 0.470100 0.106 Uiso 0.63(2) 1 calc GR . P C 1
C100 C 0.2251(8) 0.4530(6) 0.5166(4) 0.064(2) Uani 0.542(7) 1 d D . P B 1
H10Q H 0.200968 0.475847 0.553946 0.077 Uiso 0.542(7) 1 calc R . P B 1
H10R H 0.269272 0.405728 0.523296 0.077 Uiso 0.542(7) 1 calc R . P B 1
C101 C 0.1428(8) 0.4396(8) 0.4861(7) 0.099(4) Uani 0.542(7) 1 d D . P B 1
H10S H 0.134545 0.387049 0.491799 0.119 Uiso 0.542(7) 1 calc R . P B 1
H10T H 0.082794 0.472474 0.500267 0.119 Uiso 0.542(7) 1 calc R . P B 1
C102 C 0.1759(16) 0.4592(16) 0.4231(6) 0.094(4) Uani 0.542(7) 1 d D . P B 1
H10U H 0.173084 0.418470 0.398636 0.112 Uiso 0.542(7) 1 calc R . P B 1
H10V H 0.135808 0.505463 0.409556 0.112 Uiso 0.542(7) 1 calc R . P B 1
C103 C 0.2750(10) 0.4700(12) 0.4207(5) 0.076(4) Uani 0.542(7) 1 d D . P B 1
H10W H 0.319994 0.421960 0.418073 0.091 Uiso 0.542(7) 1 calc R . P B 1
H10X H 0.292594 0.504160 0.388005 0.091 Uiso 0.542(7) 1 calc R . P B 1
C114 C 0.1490(15) 0.6880(11) 0.6192(7) 0.078(2) Uani 0.215(10) 1 d D . P B 1
H11G H 0.186149 0.724885 0.627083 0.094 Uiso 0.215(10) 1 calc R . P B 1
H11H H 0.081014 0.709899 0.625770 0.094 Uiso 0.215(10) 1 calc R . P B 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
P1 P2 2.1212(14) . ?
P1 P3 2.1371(14) . ?
P1 N2 1.682(3) . ?
P1 N1 1.677(3) . ?
P2 C02G 1.820(4) . ?
P3 Na1 3.017(3) 2_666 ?
P3 C02G 1.854(5) . ?
Na1 Na1 3.566(5) 2_666 ?
Na1 O1 2.305(4) . ?
Na1 O1 2.390(4) 2_666 ?
Na1 O2 2.293(8) . ?
Na1 C02G 2.760(5) 2_666 ?
Na1 O3 2.322(6) . ?
O1 C02G 1.257(5) . ?
O1 Na1A 2.231(6) . ?
O1 Na1A 2.422(6) 2_666 ?
N2 C1 1.437(4) . ?
N2 C50 1.482(4) . ?
N1 C52 1.441(4) . ?
N1 C51 1.480(4) . ?
C60 C61 1.383(5) . ?
C60 C59 1.525(5) . ?
C60 C65 1.401(5) . ?
C2 C3 1.401(5) . ?
C2 C1 1.388(5) . ?
C2 C29 1.533(5) . ?
C94 C93 1.391(5) . ?
C94 C95 1.397(5) . ?
C94 C97 1.534(5) . ?
C9 C8 1.527(5) . ?
C9 C14 1.388(5) . ?
C9 C10 1.390(5) . ?
C19 C8 1.527(5) . ?
C19 C24 1.391(5) . ?
C19 C20 1.389(5) . ?
C12 C11 1.383(5) . ?
C12 C13 1.398(6) . ?
C12 C15 1.541(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(5) . ?
C8 H8 1.0000 . ?
C8 C6 1.526(5) . ?
C92 H92 0.9500 . ?
C92 C91 1.397(5) . ?
C92 C93 1.392(5) . ?
C91 C96 1.392(5) . ?
C91 C80 1.539(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.391(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.397(5) . ?
C42 C43 1.387(5) . ?
C93 H93 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.395(5) . ?
C54 C53 1.394(5) . ?
C6 C5 1.388(5) . ?
C6 C1 1.421(5) . ?
C56 H56 0.9500 . ?
C56 C55 1.383(5) . ?
C56 C57 1.395(5) . ?
C40 C41 1.391(5) . ?
C40 C29 1.536(5) . ?
C40 C45 1.396(5) . ?
C30 C31 1.404(5) . ?
C30 C29 1.527(5) . ?
C30 C35 1.382(5) . ?
C82 H82 0.9500 . ?
C82 C81 1.387(5) . ?
C82 C83 1.392(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.387(6) . ?
C22 C21 1.384(5) . ?
C22 C23 1.395(5) . ?
C22 C25 1.540(6) . ?
C75 H75 0.9500 . ?
C75 C70 1.389(5) . ?
C75 C74 1.391(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(5) . ?
C81 C86 1.395(5) . ?
C81 C80 1.528(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.391(6) . ?
C52 C57 1.405(5) . ?
C52 C53 1.406(5) . ?
C41 H41 0.9500 . ?
O2 C111 1.467(9) . ?
O2 C108 1.437(10) . ?
C86 H86 0.9500 . ?
C86 C85 1.386(6) . ?
C55 C58 1.515(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(6) . ?
C70 C71 1.382(5) . ?
C70 C59 1.530(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.403(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(5) . ?
C4 C7 1.512(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.522(5) . ?
C73 C72 1.393(5) . ?
C73 C76 1.533(5) . ?
C73 C74 1.382(5) . ?
C43 C44 1.408(5) . ?
C43 C46 1.541(5) . ?
C29 H29 1.0000 . ?
C71 H71 0.9500 . ?
C71 C72 1.381(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C10 H10 0.9500 . ?
C21 H21 0.9500 . ?
C59 H59 0.91(4) . ?
C59 C53 1.527(5) . ?
C57 C80 1.524(5) . ?
C96 H96 0.9500 . ?
C96 C95 1.386(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.395(6) . ?
C95 H95 0.9500 . ?
C85 H85 0.9500 . ?
C85 C84 1.376(6) . ?
C80 H80 1.0000 . ?
C33 C32 1.389(6) . ?
C33 C34 1.390(5) . ?
C33 C36 1.528(6) . ?
C23 H23 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.394(5) . ?
C32 H32 0.9500 . ?
C97 C99 1.535(5) . ?
C97 C6AA 1.529(6) . ?
C97 C98 1.526(6) . ?
C13 H13 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.384(6) . ?
C64 C63 1.394(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(6) . ?
C72 H72 0.9500 . ?
C65 H65 0.9500 . ?
C63 C62 1.398(5) . ?
C63 C66 1.536(6) . ?
C15 C18B 1.558(16) . ?
C15 C16B 1.51(2) . ?
C15 C17B 1.487(18) . ?
C15 C18 1.517(9) . ?
C15 C17 1.553(10) . ?
C15 C16 1.499(13) . ?
C44 H44 0.9500 . ?
C36 C38 1.536(6) . ?
C36 C37 1.536(6) . ?
C36 C39 1.523(6) . ?
C62 H62 0.9500 . ?
C84 C87 1.541(6) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C76 C79 1.536(6) . ?
C76 C78 1.529(6) . ?
C76 C77 1.524(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C87 C88 1.547(7) . ?
C87 C89 1.521(6) . ?
C87 C90 1.514(7) . ?
C74 H74 0.9500 . ?
C35 H35 0.9500 . ?
C25 C27 1.524(6) . ?
C25 C26 1.532(6) . ?
C25 C28 1.541(6) . ?
C46 C49 1.529(6) . ?
C46 C48 1.536(6) . ?
C46 C47 1.538(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C6AA H6AA 0.9800 . ?
C6AA H6AB 0.9800 . ?
C6AA H6AC 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O3 C100 1.446(9) . ?
O3 C103 1.483(13) . ?
C66 C68 1.530(7) . ?
C66 C69 1.542(7) . ?
C66 C67 1.536(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C110 1.475(8) . ?
C111 O2A 1.589(13) . ?
C111 C114 1.565(16) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C109 H10C 0.9900 . ?
C109 H10D 0.9900 . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C109 C108 1.449(8) . ?
C109 C110 1.454(8) . ?
C109 C114 1.452(17) . ?
C107 H10E 0.9900 . ?
C107 H10F 0.9900 . ?
C107 C106 1.473(17) . ?
C107 O3A 1.469(13) . ?
C108 H10G 0.9900 . ?
C108 H10H 0.9900 . ?
C108 H10I 0.9900 . ?
C108 H10J 0.9900 . ?
C108 O2A 1.510(12) . ?
C110 H11E 0.9900 . ?
C110 H11F 0.9900 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C105 C106 1.478(17) . ?
C105 C104 1.474(14) . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C104 H10O 0.9900 . ?
C104 H10P 0.9900 . ?
C104 O3A 1.500(12) . ?
Na1A Na1A 3.514(11) 2_666 ?
Na1A O2A 2.652(15) . ?
Na1A O3A 2.259(11) . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C100 H10Q 0.9900 . ?
C100 H10R 0.9900 . ?
C100 C101 1.559(12) . ?
C101 H10S 0.9900 . ?
C101 H10T 0.9900 . ?
C101 C102 1.528(16) . ?
C102 H10U 0.9900 . ?
C102 H10V 0.9900 . ?
C102 C103 1.492(15) . ?
C103 H10W 0.9900 . ?
C103 H10X 0.9900 . ?
C114 H11G 0.9900 . ?
C114 H11H 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
P2 P1 P3 91.44(5) . . ?
N2 P1 P2 121.54(11) . . ?
N2 P1 P3 116.01(11) . . ?
N1 P1 P2 116.04(11) . . ?
N1 P1 P3 122.84(11) . . ?
N1 P1 N2 91.82(14) . . ?
C02G P2 P1 78.76(15) . . ?
P1 P3 Na1 121.50(6) . 2_666 ?
C02G P3 P1 77.65(14) . . ?
C02G P3 Na1 63.90(14) . 2_666 ?
P3 Na1 Na1 76.88(8) 2_666 2_666 ?
O1 Na1 P3 99.89(11) . 2_666 ?
O1 Na1 P3 59.72(9) 2_666 2_666 ?
O1 Na1 Na1 39.71(9) 2_666 2_666 ?
O1 Na1 Na1 41.48(10) . 2_666 ?
O1 Na1 O1 81.19(14) . 2_666 ?
O1 Na1 C02G 27.05(12) 2_666 2_666 ?
O1 Na1 C02G 100.26(15) . 2_666 ?
O1 Na1 O3 124.72(19) . . ?
O2 Na1 P3 120.4(2) . 2_666 ?
O2 Na1 Na1 137.2(2) . 2_666 ?
O2 Na1 O1 95.8(2) . . ?
O2 Na1 O1 176.9(2) . 2_666 ?
O2 Na1 C02G 154.4(2) . 2_666 ?
O2 Na1 O3 88.0(2) . . ?
C02G Na1 P3 37.10(10) 2_666 2_666 ?
C02G Na1 Na1 61.20(11) 2_666 2_666 ?
O3 Na1 P3 125.04(15) . 2_666 ?
O3 Na1 Na1 114.73(19) . 2_666 ?
O3 Na1 O1 94.29(18) . 2_666 ?
O3 Na1 C02G 98.85(17) . 2_666 ?
Na1 O1 Na1 98.81(14) . 2_666 ?
Na1 O1 Na1A 36.23(16) 2_666 2_666 ?
Na1 O1 Na1A 85.43(17) . 2_666 ?
C02G O1 Na1 133.0(3) . . ?
C02G O1 Na1 93.1(3) . 2_666 ?
C02G O1 Na1A 97.5(3) . . ?
C02G O1 Na1A 125.6(3) . 2_666 ?
Na1A O1 Na1A 98.0(2) . 2_666 ?
C1 N2 P1 118.8(2) . . ?
C1 N2 C50 125.8(3) . . ?
C50 N2 P1 112.7(2) . . ?
C52 N1 P1 118.9(2) . . ?
C52 N1 C51 125.6(3) . . ?
C51 N1 P1 113.9(2) . . ?
C61 C60 C59 123.8(3) . . ?
C61 C60 C65 116.6(3) . . ?
C65 C60 C59 119.6(3) . . ?
C3 C2 C29 119.5(3) . . ?
C1 C2 C3 118.6(3) . . ?
C1 C2 C29 121.7(3) . . ?
C93 C94 C95 116.0(3) . . ?
C93 C94 C97 124.5(3) . . ?
C95 C94 C97 119.5(3) . . ?
C14 C9 C8 121.9(3) . . ?
C14 C9 C10 118.2(3) . . ?
C10 C9 C8 119.9(3) . . ?
C24 C19 C8 120.0(3) . . ?
C20 C19 C8 123.0(3) . . ?
C20 C19 C24 117.0(3) . . ?
C11 C12 C13 117.1(3) . . ?
C11 C12 C15 121.6(4) . . ?
C13 C12 C15 121.2(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C9 C8 C19 112.6(3) . . ?
C9 C8 H8 107.0 . . ?
C19 C8 H8 107.0 . . ?
C6 C8 C9 113.4(3) . . ?
C6 C8 C19 109.5(3) . . ?
C6 C8 H8 107.0 . . ?
C91 C92 H92 119.3 . . ?
C93 C92 H92 119.3 . . ?
C93 C92 C91 121.3(3) . . ?
C92 C91 C80 120.1(3) . . ?
C96 C91 C92 116.8(3) . . ?
C96 C91 C80 123.1(3) . . ?
C9 C14 H14 119.7 . . ?
C9 C14 C13 120.7(4) . . ?
C13 C14 H14 119.7 . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C43 C42 C41 121.9(3) . . ?
C94 C93 C92 122.1(3) . . ?
C94 C93 H93 118.9 . . ?
C92 C93 H93 118.9 . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C53 C54 C55 121.6(3) . . ?
C5 C6 C8 121.2(3) . . ?
C5 C6 C1 118.8(3) . . ?
C1 C6 C8 119.8(3) . . ?
C55 C56 H56 119.2 . . ?
C55 C56 C57 121.6(3) . . ?
C57 C56 H56 119.2 . . ?
C41 C40 C29 120.0(3) . . ?
C41 C40 C45 116.8(3) . . ?
C45 C40 C29 123.2(3) . . ?
C31 C30 C29 119.2(3) . . ?
C35 C30 C31 117.4(3) . . ?
C35 C30 C29 123.4(3) . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0(4) . . ?
C83 C82 H82 120.0 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C21 C22 C23 116.6(4) . . ?
C21 C22 C25 122.1(3) . . ?
C23 C22 C25 121.2(3) . . ?
C70 C75 H75 119.6 . . ?
C70 C75 C74 120.7(3) . . ?
C74 C75 H75 119.6 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C82 C81 C86 117.6(3) . . ?
C82 C81 C80 122.2(3) . . ?
C86 C81 C80 120.3(3) . . ?
C60 C61 H61 118.9 . . ?
C60 C61 C62 122.1(3) . . ?
C62 C61 H61 118.9 . . ?
C57 C52 N1 121.8(3) . . ?
C57 C52 C53 119.6(3) . . ?
C53 C52 N1 118.6(3) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 C42 121.9(3) . . ?
C40 C41 H41 119.0 . . ?
C111 O2 Na1 125.0(5) . . ?
C108 O2 Na1 119.8(5) . . ?
C108 O2 C111 105.4(5) . . ?
C81 C86 H86 119.2 . . ?
C85 C86 C81 121.5(4) . . ?
C85 C86 H86 119.2 . . ?
C54 C55 C58 120.7(3) . . ?
C56 C55 C54 118.5(3) . . ?
C56 C55 C58 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(4) . . ?
C32 C31 H31 119.6 . . ?
C75 C70 C59 122.2(3) . . ?
C71 C70 C75 118.2(3) . . ?
C71 C70 C59 119.6(3) . . ?
C12 C11 H11 119.3 . . ?
C12 C11 C10 121.5(4) . . ?
C10 C11 H11 119.3 . . ?
C2 C1 N2 122.3(3) . . ?
C2 C1 C6 120.0(3) . . ?
C6 C1 N2 117.7(3) . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.9(3) . . ?
C21 C20 H20 119.1 . . ?
C3 C4 C7 120.7(3) . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 C7 120.9(3) . . ?
N1 C51 H51A 110.9 . . ?
N1 C51 H51B 110.9 . . ?
N1 C51 C50 104.1(3) . . ?
H51A C51 H51B 109.0 . . ?
C50 C51 H51A 110.9 . . ?
C50 C51 H51B 110.9 . . ?
C72 C73 C76 120.3(3) . . ?
C74 C73 C72 117.1(3) . . ?
C74 C73 C76 122.4(3) . . ?
C42 C43 C44 116.0(3) . . ?
C42 C43 C46 123.4(3) . . ?
C44 C43 C46 120.6(3) . . ?
C2 C29 C40 111.6(3) . . ?
C2 C29 H29 107.0 . . ?
C40 C29 H29 107.0 . . ?
C30 C29 C2 112.3(3) . . ?
C30 C29 C40 111.6(3) . . ?
C30 C29 H29 107.0 . . ?
C70 C71 H71 119.7 . . ?
C72 C71 C70 120.7(3) . . ?
C72 C71 H71 119.7 . . ?
N2 C50 C51 103.8(3) . . ?
N2 C50 H50A 111.0 . . ?
N2 C50 H50B 111.0 . . ?
C51 C50 H50A 111.0 . . ?
C51 C50 H50B 111.0 . . ?
H50A C50 H50B 109.0 . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C60 C59 C70 112.0(3) . . ?
C60 C59 H59 107(3) . . ?
C60 C59 C53 112.1(3) . . ?
C70 C59 H59 109(3) . . ?
C53 C59 C70 112.7(3) . . ?
C53 C59 H59 103(3) . . ?
C56 C57 C52 119.3(3) . . ?
C56 C57 C80 119.5(3) . . ?
C52 C57 C80 120.7(3) . . ?
C91 C96 H96 119.3 . . ?
C95 C96 C91 121.4(3) . . ?
C95 C96 H96 119.3 . . ?
C82 C83 H83 118.7 . . ?
C82 C83 C84 122.6(4) . . ?
C84 C83 H83 118.7 . . ?
C54 C53 C52 119.1(3) . . ?
C54 C53 C59 121.1(3) . . ?
C52 C53 C59 119.7(3) . . ?
C94 C95 H95 118.8 . . ?
C96 C95 C94 122.3(3) . . ?
C96 C95 H95 118.8 . . ?
C86 C85 H85 119.2 . . ?
C84 C85 C86 121.7(4) . . ?
C84 C85 H85 119.2 . . ?
C91 C80 H80 106.9 . . ?
C81 C80 C91 112.7(3) . . ?
C81 C80 H80 106.9 . . ?
C57 C80 C91 109.3(3) . . ?
C57 C80 C81 113.7(3) . . ?
C57 C80 H80 106.9 . . ?
C32 C33 C34 116.9(4) . . ?
C32 C33 C36 120.2(3) . . ?
C34 C33 C36 123.0(3) . . ?
C24 C23 C22 122.4(3) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C40 C45 H45 119.4 . . ?
C44 C45 C40 121.2(3) . . ?
C44 C45 H45 119.4 . . ?
C31 C32 C33 122.0(4) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C94 C97 C99 109.1(3) . . ?
C6AA C97 C94 111.8(3) . . ?
C6AA C97 C99 108.6(3) . . ?
C98 C97 C94 110.4(3) . . ?
C98 C97 C99 108.9(3) . . ?
C98 C97 C6AA 108.0(3) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C65 C64 H64 118.8 . . ?
C65 C64 C63 122.3(4) . . ?
C63 C64 H64 118.8 . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.6(4) . . ?
C35 C34 H34 119.2 . . ?
C73 C72 H72 119.1 . . ?
C71 C72 C73 121.8(4) . . ?
C71 C72 H72 119.1 . . ?
C60 C65 H65 119.3 . . ?
C64 C65 C60 121.3(4) . . ?
C64 C65 H65 119.3 . . ?
C64 C63 C62 116.1(4) . . ?
C64 C63 C66 120.7(4) . . ?
C62 C63 C66 123.2(4) . . ?
C12 C15 C18B 110.9(6) . . ?
C12 C15 C17 112.7(4) . . ?
C16B C15 C12 108.8(9) . . ?
C16B C15 C18B 107.3(11) . . ?
C17B C15 C12 108.5(7) . . ?
C17B C15 C18B 107.3(10) . . ?
C17B C15 C16B 114.1(12) . . ?
C18 C15 C12 111.2(4) . . ?
C18 C15 C17 107.2(6) . . ?
C16 C15 C12 107.5(5) . . ?
C16 C15 C18 110.2(7) . . ?
C16 C15 C17 107.9(7) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 C43 122.2(3) . . ?
C45 C44 H44 118.9 . . ?
C33 C36 C38 109.1(3) . . ?
C33 C36 C37 110.0(3) . . ?
C37 C36 C38 108.4(4) . . ?
C39 C36 C33 112.1(4) . . ?
C39 C36 C38 109.0(4) . . ?
C39 C36 C37 108.2(4) . . ?
C61 C62 C63 121.5(4) . . ?
C61 C62 H62 119.2 . . ?
C63 C62 H62 119.2 . . ?
C83 C84 C87 120.6(4) . . ?
C85 C84 C83 116.7(4) . . ?
C85 C84 C87 122.7(4) . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C73 C76 C79 110.5(3) . . ?
C78 C76 C73 111.9(3) . . ?
C78 C76 C79 109.0(4) . . ?
C77 C76 C73 107.6(3) . . ?
C77 C76 C79 109.5(4) . . ?
C77 C76 C78 108.2(4) . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C84 C87 C88 111.9(4) . . ?
C89 C87 C84 110.1(3) . . ?
C89 C87 C88 106.7(4) . . ?
C90 C87 C84 109.0(4) . . ?
C90 C87 C88 107.9(4) . . ?
C90 C87 C89 111.2(4) . . ?
C75 C74 H74 119.3 . . ?
C73 C74 C75 121.4(3) . . ?
C73 C74 H74 119.3 . . ?
C30 C35 C34 121.3(4) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C22 C25 C28 108.4(3) . . ?
C27 C25 C22 112.5(3) . . ?
C27 C25 C26 107.9(4) . . ?
C27 C25 C28 108.7(4) . . ?
C26 C25 C22 110.9(3) . . ?
C26 C25 C28 108.4(4) . . ?
C49 C46 C43 112.2(3) . . ?
C49 C46 C48 108.9(3) . . ?
C49 C46 C47 108.3(4) . . ?
C48 C46 C43 108.4(3) . . ?
C48 C46 C47 108.9(4) . . ?
C47 C46 C43 110.2(3) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
P2 C02G P3 112.2(2) . . ?
P2 C02G Na1 135.7(2) . 2_666 ?
P3 C02G Na1 79.00(16) . 2_666 ?
O1 C02G P2 125.0(3) . . ?
O1 C02G P3 122.8(3) . . ?
O1 C02G Na1 59.9(2) . 2_666 ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C97 C6AA H6AA 109.5 . . ?
C97 C6AA H6AB 109.5 . . ?
C97 C6AA H6AC 109.5 . . ?
H6AA C6AA H6AB 109.5 . . ?
H6AA C6AA H6AC 109.5 . . ?
H6AB C6AA H6AC 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C100 O3 Na1 121.8(5) . . ?
C100 O3 C103 102.4(9) . . ?
C103 O3 Na1 124.0(7) . . ?
C63 C66 C69 108.4(4) . . ?
C63 C66 C67 109.9(4) . . ?
C68 C66 C63 112.9(4) . . ?
C68 C66 C69 108.4(4) . . ?
C68 C66 C67 108.6(4) . . ?
C67 C66 C69 108.6(4) . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 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 . . ?
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 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C111 H11A 112.6 . . ?
O2 C111 H11B 112.6 . . ?
O2 C111 C114 95.5(8) . . ?
H11A C111 H11B 110.1 . . ?
H11C C111 H11D 109.8 . . ?
C110 C111 H11C 112.1 . . ?
C110 C111 H11D 112.1 . . ?
C110 C111 O2A 98.3(7) . . ?
O2A C111 H11C 112.1 . . ?
O2A C111 H11D 112.1 . . ?
C114 C111 H11A 112.6 . . ?
C114 C111 H11B 112.6 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
H10C C109 H10D 108.6 . . ?
H10A C109 H10B 109.8 . . ?
C108 C109 H10C 110.3 . . ?
C108 C109 H10D 110.3 . . ?
C108 C109 H10A 112.2 . . ?
C108 C109 H10B 112.2 . . ?
C108 C109 C110 107.0(6) . . ?
C108 C109 C114 97.7(9) . . ?
C110 C109 H10C 110.3 . . ?
C110 C109 H10D 110.3 . . ?
C114 C109 H10A 112.2 . . ?
C114 C109 H10B 112.2 . . ?
H10E C107 H10F 108.9 . . ?
C106 C107 H10E 110.8 . . ?
C106 C107 H10F 110.8 . . ?
O3A C107 H10E 110.8 . . ?
O3A C107 H10F 110.8 . . ?
O3A C107 C106 104.7(18) . . ?
O2 C108 C109 108.9(5) . . ?
O2 C108 H10G 109.9 . . ?
O2 C108 H10H 109.9 . . ?
C109 C108 H10G 109.9 . . ?
C109 C108 H10H 109.9 . . ?
C109 C108 H10I 110.4 . . ?
C109 C108 H10J 110.4 . . ?
C109 C108 O2A 106.8(7) . . ?
H10G C108 H10H 108.3 . . ?
H10I C108 H10J 108.6 . . ?
O2A C108 H10I 110.4 . . ?
O2A C108 H10J 110.4 . . ?
C111 C110 H11E 111.1 . . ?
C111 C110 H11F 111.1 . . ?
C109 C110 C111 103.2(5) . . ?
C109 C110 H11E 111.1 . . ?
C109 C110 H11F 111.1 . . ?
H11E C110 H11F 109.1 . . ?
C15 C18B H18A 109.5 . . ?
C15 C18B H18B 109.5 . . ?
C15 C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C15 C16B H16A 109.5 . . ?
C15 C16B H16B 109.5 . . ?
C15 C16B H16C 109.5 . . ?
H16A C16B H16B 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
H10K C105 H10L 108.7 . . ?
C106 C105 H10K 110.5 . . ?
C106 C105 H10L 110.5 . . ?
C104 C105 H10K 110.5 . . ?
C104 C105 H10L 110.5 . . ?
C104 C105 C106 106.2(12) . . ?
C107 C106 C105 105.1(13) . . ?
C107 C106 H10M 110.7 . . ?
C107 C106 H10N 110.7 . . ?
C105 C106 H10M 110.7 . . ?
C105 C106 H10N 110.7 . . ?
H10M C106 H10N 108.8 . . ?
C15 C17B H17A 109.5 . . ?
C15 C17B H17B 109.5 . . ?
C15 C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C105 C104 H10O 110.7 . . ?
C105 C104 H10P 110.7 . . ?
C105 C104 O3A 105.4(10) . . ?
H10O C104 H10P 108.8 . . ?
O3A C104 H10O 110.7 . . ?
O3A C104 H10P 110.7 . . ?
O1 Na1A O1 82.0(2) . 2_666 ?
O1 Na1A Na1A 38.95(14) 2_666 2_666 ?
O1 Na1A Na1A 43.05(15) . 2_666 ?
O1 Na1A O2A 85.9(3) . . ?
O1 Na1A O2A 124.6(4) 2_666 . ?
O1 Na1A O3A 171.9(4) . . ?
O2A Na1A Na1A 110.2(4) . 2_666 ?
O3A Na1A Na1A 145.1(4) . 2_666 ?
O3A Na1A O2A 89.6(4) . . ?
C111 O2A Na1A 148.2(7) . . ?
C108 O2A C111 96.3(8) . . ?
C108 O2A Na1A 115.3(7) . . ?
C107 O3A C104 100.3(10) . . ?
C107 O3A Na1A 116.7(10) . . ?
C104 O3A Na1A 126.2(8) . . ?
C15 C18 H18D 109.5 . . ?
C15 C18 H18E 109.5 . . ?
C15 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C15 C17 H17D 109.5 . . ?
C15 C17 H17E 109.5 . . ?
C15 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C15 C16 H16D 109.5 . . ?
C15 C16 H16E 109.5 . . ?
C15 C16 H16F 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
O3 C100 H10Q 111.0 . . ?
O3 C100 H10R 111.0 . . ?
O3 C100 C101 103.6(8) . . ?
H10Q C100 H10R 109.0 . . ?
C101 C100 H10Q 111.0 . . ?
C101 C100 H10R 111.0 . . ?
C100 C101 H10S 111.3 . . ?
C100 C101 H10T 111.3 . . ?
H10S C101 H10T 109.2 . . ?
C102 C101 C100 102.4(10) . . ?
C102 C101 H10S 111.3 . . ?
C102 C101 H10T 111.3 . . ?
C101 C102 H10U 110.6 . . ?
C101 C102 H10V 110.6 . . ?
H10U C102 H10V 108.7 . . ?
C103 C102 C101 105.9(13) . . ?
C103 C102 H10U 110.6 . . ?
C103 C102 H10V 110.6 . . ?
O3 C103 C102 101.1(10) . . ?
O3 C103 H10W 111.5 . . ?
O3 C103 H10X 111.5 . . ?
C102 C103 H10W 111.5 . . ?
C102 C103 H10X 111.5 . . ?
H10W C103 H10X 109.4 . . ?
C111 C114 H11G 112.0 . . ?
C111 C114 H11H 112.0 . . ?
C109 C114 C111 99.1(11) . . ?
C109 C114 H11G 112.0 . . ?
C109 C114 H11H 112.0 . . ?
H11G C114 H11H 109.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 P2 C02G P3 0.47(18) . . . . ?
P1 P2 C02G Na1 -96.6(3) . . . 2_666 ?
P1 P2 C02G O1 -177.4(4) . . . . ?
P1 P3 C02G P2 -0.47(18) . . . . ?
P1 P3 C02G Na1 134.66(11) . . . 2_666 ?
P1 P3 C02G O1 177.4(4) . . . . ?
P1 N2 C1 C2 -87.7(4) . . . . ?
P1 N2 C1 C6 89.8(3) . . . . ?
P1 N2 C50 C51 -34.0(3) . . . . ?
P1 N1 C52 C57 -89.5(4) . . . . ?
P1 N1 C52 C53 88.2(4) . . . . ?
P1 N1 C51 C50 -28.4(3) . . . . ?
P2 P1 N2 C1 56.4(3) . . . . ?
P2 P1 N2 C50 -106.3(2) . . . . ?
P2 P1 N1 C52 -58.5(3) . . . . ?
P2 P1 N1 C51 135.0(2) . . . . ?
P3 P1 N2 C1 -53.0(3) . . . . ?
P3 P1 N2 C50 144.3(2) . . . . ?
P3 P1 N1 C52 51.9(3) . . . . ?
P3 P1 N1 C51 -114.6(2) . . . . ?
Na1 P3 C02G P2 -135.1(3) 2_666 . . . ?
Na1 P3 C02G O1 42.8(3) 2_666 . . . ?
Na1 O1 C02G P2 -127.7(3) . . . . ?
Na1 O1 C02G P2 127.2(3) 2_666 . . . ?
Na1 O1 C02G P3 -50.4(3) 2_666 . . . ?
Na1 O1 C02G P3 54.7(5) . . . . ?
Na1 O1 C02G Na1 105.1(4) . . . 2_666 ?
Na1 O2 C111 C114 179.5(9) . . . . ?
Na1 O2 C108 C109 -150.8(6) . . . . ?
Na1 O3 C100 C101 171.4(7) . . . . ?
Na1 O3 C103 C102 -167.3(13) . . . . ?
N2 P1 N1 C52 174.8(3) . . . . ?
N2 P1 N1 C51 8.2(3) . . . . ?
N1 P1 N2 C1 178.7(3) . . . . ?
N1 P1 N2 C50 16.1(3) . . . . ?
N1 C52 C57 C56 171.7(3) . . . . ?
N1 C52 C57 C80 -16.5(5) . . . . ?
N1 C52 C53 C54 -171.6(3) . . . . ?
N1 C52 C53 C59 11.9(5) . . . . ?
N1 C51 C50 N2 36.8(3) . . . . ?
C60 C61 C62 C63 0.8(6) . . . . ?
C60 C59 C53 C54 -111.5(4) . . . . ?
C60 C59 C53 C52 64.9(4) . . . . ?
C2 C3 C4 C5 3.3(5) . . . . ?
C2 C3 C4 C7 -176.2(4) . . . . ?
C9 C8 C6 C5 13.9(5) . . . . ?
C9 C8 C6 C1 -170.2(3) . . . . ?
C9 C14 C13 C12 0.0(6) . . . . ?
C19 C8 C6 C5 -112.7(4) . . . . ?
C19 C8 C6 C1 63.1(4) . . . . ?
C19 C24 C23 C22 0.9(6) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C12 C11 C10 C9 0.2(6) . . . . ?
C3 C2 C1 N2 170.9(3) . . . . ?
C3 C2 C1 C6 -6.5(5) . . . . ?
C3 C2 C29 C40 97.6(4) . . . . ?
C3 C2 C29 C30 -28.6(4) . . . . ?
C8 C9 C14 C13 179.8(3) . . . . ?
C8 C9 C10 C11 -179.9(3) . . . . ?
C8 C19 C24 C23 178.0(3) . . . . ?
C8 C19 C20 C21 -178.3(3) . . . . ?
C8 C6 C5 C4 172.6(3) . . . . ?
C8 C6 C1 N2 14.1(5) . . . . ?
C8 C6 C1 C2 -168.3(3) . . . . ?
C92 C91 C96 C95 -1.8(5) . . . . ?
C92 C91 C80 C81 -65.3(4) . . . . ?
C92 C91 C80 C57 167.3(3) . . . . ?
C91 C92 C93 C94 -1.1(5) . . . . ?
C91 C96 C95 C94 0.5(6) . . . . ?
C14 C9 C8 C19 31.1(4) . . . . ?
C14 C9 C8 C6 -93.9(4) . . . . ?
C14 C9 C10 C11 0.0(6) . . . . ?
C42 C43 C44 C45 -0.9(6) . . . . ?
C42 C43 C46 C49 -6.8(5) . . . . ?
C42 C43 C46 C48 113.5(4) . . . . ?
C42 C43 C46 C47 -127.5(4) . . . . ?
C93 C94 C95 C96 0.6(5) . . . . ?
C93 C94 C97 C99 117.1(4) . . . . ?
C93 C94 C97 C6AA -3.0(5) . . . . ?
C93 C94 C97 C98 -123.2(4) . . . . ?
C93 C92 C91 C96 2.1(5) . . . . ?
C93 C92 C91 C80 -177.7(3) . . . . ?
C6 C5 C4 C3 -2.1(5) . . . . ?
C6 C5 C4 C7 177.3(3) . . . . ?
C56 C57 C80 C91 95.3(4) . . . . ?
C56 C57 C80 C81 -31.7(4) . . . . ?
C40 C45 C44 C43 1.1(6) . . . . ?
C30 C31 C32 C33 0.7(6) . . . . ?
C82 C81 C86 C85 1.3(5) . . . . ?
C82 C81 C80 C91 -31.3(4) . . . . ?
C82 C81 C80 C57 93.9(4) . . . . ?
C82 C83 C84 C85 0.7(5) . . . . ?
C82 C83 C84 C87 -176.2(3) . . . . ?
C24 C19 C8 C9 86.7(4) . . . . ?
C24 C19 C8 C6 -146.2(3) . . . . ?
C24 C19 C20 C21 2.2(5) . . . . ?
C75 C70 C71 C72 -1.1(5) . . . . ?
C75 C70 C59 C60 32.7(5) . . . . ?
C75 C70 C59 C53 -94.7(4) . . . . ?
C5 C6 C1 N2 -170.0(3) . . . . ?
C5 C6 C1 C2 7.6(5) . . . . ?
C81 C82 C83 C84 0.1(5) . . . . ?
C81 C86 C85 C84 -0.6(6) . . . . ?
C61 C60 C59 C70 -92.0(4) . . . . ?
C61 C60 C59 C53 35.8(4) . . . . ?
C61 C60 C65 C64 -0.6(5) . . . . ?
C52 N1 C51 C50 166.1(3) . . . . ?
C52 C57 C80 C91 -76.5(4) . . . . ?
C52 C57 C80 C81 156.5(3) . . . . ?
C41 C42 C43 C44 0.3(5) . . . . ?
C41 C42 C43 C46 -177.6(3) . . . . ?
C41 C40 C29 C2 167.7(3) . . . . ?
C41 C40 C29 C30 -65.7(4) . . . . ?
C41 C40 C45 C44 -0.5(5) . . . . ?
O2 C111 C114 C109 -54.7(13) . . . . ?
C86 C81 C80 C91 149.2(3) . . . . ?
C86 C81 C80 C57 -85.7(4) . . . . ?
C86 C85 C84 C83 -0.4(6) . . . . ?
C86 C85 C84 C87 176.4(4) . . . . ?
C55 C54 C53 C52 -1.5(5) . . . . ?
C55 C54 C53 C59 175.0(3) . . . . ?
C55 C56 C57 C52 1.2(5) . . . . ?
C55 C56 C57 C80 -170.7(3) . . . . ?
C31 C30 C29 C2 -70.3(4) . . . . ?
C31 C30 C29 C40 163.6(3) . . . . ?
C31 C30 C35 C34 -1.3(5) . . . . ?
C70 C75 C74 C73 0.3(6) . . . . ?
C70 C71 C72 C73 1.3(6) . . . . ?
C70 C59 C53 C54 15.9(5) . . . . ?
C70 C59 C53 C52 -167.7(3) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C11 C12 C15 C18B -167.2(11) . . . . ?
C11 C12 C15 C16B 75.0(14) . . . . ?
C11 C12 C15 C17B -49.7(13) . . . . ?
C11 C12 C15 C18 -132.8(8) . . . . ?
C11 C12 C15 C17 -12.4(8) . . . . ?
C11 C12 C15 C16 106.4(9) . . . . ?
C1 N2 C50 C51 164.7(3) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C1 C2 C29 C40 -78.5(4) . . . . ?
C1 C2 C29 C30 155.3(3) . . . . ?
C1 C6 C5 C4 -3.2(5) . . . . ?
C20 C19 C8 C9 -92.8(4) . . . . ?
C20 C19 C8 C6 34.3(4) . . . . ?
C20 C19 C24 C23 -2.5(5) . . . . ?
C51 N1 C52 C57 75.4(4) . . . . ?
C51 N1 C52 C53 -106.9(4) . . . . ?
C43 C42 C41 C40 0.1(6) . . . . ?
C29 C2 C3 C4 -175.2(3) . . . . ?
C29 C2 C1 N2 -12.9(5) . . . . ?
C29 C2 C1 C6 169.6(3) . . . . ?
C29 C40 C41 C42 179.3(3) . . . . ?
C29 C40 C45 C44 -179.9(3) . . . . ?
C29 C30 C31 C32 -179.1(3) . . . . ?
C29 C30 C35 C34 178.7(3) . . . . ?
C71 C70 C59 C60 -148.4(3) . . . . ?
C71 C70 C59 C53 84.2(4) . . . . ?
C50 N2 C1 C2 72.6(5) . . . . ?
C50 N2 C1 C6 -109.9(4) . . . . ?
C10 C9 C8 C19 -148.9(3) . . . . ?
C10 C9 C8 C6 86.0(4) . . . . ?
C10 C9 C14 C13 -0.1(5) . . . . ?
C21 C22 C23 C24 1.2(6) . . . . ?
C21 C22 C25 C27 16.6(5) . . . . ?
C21 C22 C25 C26 137.6(4) . . . . ?
C21 C22 C25 C28 -103.6(4) . . . . ?
C59 C60 C61 C62 178.4(3) . . . . ?
C59 C60 C65 C64 -179.4(3) . . . . ?
C59 C70 C71 C72 180.0(3) . . . . ?
C57 C56 C55 C54 3.4(5) . . . . ?
C57 C56 C55 C58 -177.1(3) . . . . ?
C57 C52 C53 C54 6.1(5) . . . . ?
C57 C52 C53 C59 -170.4(3) . . . . ?
C96 C91 C80 C81 114.9(4) . . . . ?
C96 C91 C80 C57 -12.6(5) . . . . ?
C83 C82 C81 C86 -1.0(5) . . . . ?
C83 C82 C81 C80 179.4(3) . . . . ?
C83 C84 C87 C88 -176.3(4) . . . . ?
C83 C84 C87 C89 -57.8(5) . . . . ?
C83 C84 C87 C90 64.5(5) . . . . ?
C53 C54 C55 C56 -3.2(5) . . . . ?
C53 C54 C55 C58 177.3(3) . . . . ?
C53 C52 C57 C56 -6.0(5) . . . . ?
C53 C52 C57 C80 165.8(3) . . . . ?
C95 C94 C93 C92 -0.3(5) . . . . ?
C95 C94 C97 C99 -63.1(5) . . . . ?
C95 C94 C97 C6AA 176.8(3) . . . . ?
C95 C94 C97 C98 56.6(5) . . . . ?
C85 C84 C87 C88 7.0(5) . . . . ?
C85 C84 C87 C89 125.4(4) . . . . ?
C85 C84 C87 C90 -112.3(5) . . . . ?
C80 C91 C96 C95 178.0(3) . . . . ?
C80 C81 C86 C85 -179.2(3) . . . . ?
C33 C34 C35 C30 0.1(6) . . . . ?
C23 C22 C21 C20 -1.5(5) . . . . ?
C23 C22 C25 C27 -167.0(4) . . . . ?
C23 C22 C25 C26 -46.0(5) . . . . ?
C23 C22 C25 C28 72.8(5) . . . . ?
C45 C40 C41 C42 0.0(5) . . . . ?
C45 C40 C29 C2 -13.0(5) . . . . ?
C45 C40 C29 C30 113.6(4) . . . . ?
C32 C33 C34 C35 1.4(5) . . . . ?
C32 C33 C36 C38 -55.8(5) . . . . ?
C32 C33 C36 C37 63.0(5) . . . . ?
C32 C33 C36 C39 -176.6(4) . . . . ?
C97 C94 C93 C92 179.6(3) . . . . ?
C97 C94 C95 C96 -179.2(3) . . . . ?
C13 C12 C11 C10 -0.3(6) . . . . ?
C13 C12 C15 C18B 16.4(12) . . . . ?
C13 C12 C15 C16B -101.4(14) . . . . ?
C13 C12 C15 C17B 133.9(13) . . . . ?
C13 C12 C15 C18 50.8(8) . . . . ?
C13 C12 C15 C17 171.2(7) . . . . ?
C13 C12 C15 C16 -70.0(9) . . . . ?
C64 C63 C62 C61 -0.4(5) . . . . ?
C64 C63 C66 C68 -171.7(4) . . . . ?
C64 C63 C66 C69 68.2(5) . . . . ?
C64 C63 C66 C67 -50.4(5) . . . . ?
C34 C33 C32 C31 -1.8(6) . . . . ?
C34 C33 C36 C38 123.7(4) . . . . ?
C34 C33 C36 C37 -117.5(4) . . . . ?
C34 C33 C36 C39 2.9(6) . . . . ?
C72 C73 C76 C79 -48.8(5) . . . . ?
C72 C73 C76 C78 -170.5(4) . . . . ?
C72 C73 C76 C77 70.8(5) . . . . ?
C72 C73 C74 C75 -0.1(5) . . . . ?
C65 C60 C61 C62 -0.3(5) . . . . ?
C65 C60 C59 C70 86.7(4) . . . . ?
C65 C60 C59 C53 -145.4(3) . . . . ?
C65 C64 C63 C62 -0.5(6) . . . . ?
C65 C64 C63 C66 -179.3(4) . . . . ?
C63 C64 C65 C60 1.0(6) . . . . ?
C15 C12 C11 C10 -176.8(4) . . . . ?
C15 C12 C13 C14 176.8(3) . . . . ?
C44 C43 C46 C49 175.4(4) . . . . ?
C44 C43 C46 C48 -64.4(5) . . . . ?
C44 C43 C46 C47 54.7(5) . . . . ?
C36 C33 C32 C31 177.7(4) . . . . ?
C36 C33 C34 C35 -178.1(3) . . . . ?
C62 C63 C66 C68 9.6(6) . . . . ?
C62 C63 C66 C69 -110.6(4) . . . . ?
C62 C63 C66 C67 130.9(4) . . . . ?
C76 C73 C72 C71 -177.6(4) . . . . ?
C76 C73 C74 C75 176.7(3) . . . . ?
C74 C75 C70 C71 0.2(5) . . . . ?
C74 C75 C70 C59 179.2(3) . . . . ?
C74 C73 C72 C71 -0.7(6) . . . . ?
C74 C73 C76 C79 134.4(4) . . . . ?
C74 C73 C76 C78 12.7(5) . . . . ?
C74 C73 C76 C77 -106.0(4) . . . . ?
C35 C30 C31 C32 0.9(5) . . . . ?
C35 C30 C29 C2 109.7(4) . . . . ?
C35 C30 C29 C40 -16.4(4) . . . . ?
C25 C22 C21 C20 175.1(3) . . . . ?
C25 C22 C23 C24 -175.5(4) . . . . ?
C46 C43 C44 C45 177.1(4) . . . . ?
O3 C100 C101 C102 21.9(16) . . . . ?
C66 C63 C62 C61 178.4(4) . . . . ?
C111 O2 C108 C109 -3.3(9) . . . . ?
C109 C108 O2A C111 35.3(10) . . . . ?
C109 C108 O2A Na1A -141.0(7) . . . . ?
C108 O2 C111 C114 34.2(11) . . . . ?
C108 C109 C110 C111 -26.8(9) . . . . ?
C108 C109 C114 C111 52.7(13) . . . . ?
C110 C111 O2A C108 -50.1(8) . . . . ?
C110 C111 O2A Na1A 123.6(14) . . . . ?
C110 C109 C108 O2A -7.5(11) . . . . ?
C105 C104 O3A C107 37.3(17) . . . . ?
C105 C104 O3A Na1A 171.7(10) . . . . ?
C106 C107 O3A C104 -42(2) . . . . ?
C106 C107 O3A Na1A 177.8(16) . . . . ?
C106 C105 C104 O3A -18(2) . . . . ?
C104 C105 C106 C107 -8(3) . . . . ?
O2A C111 C110 C109 48.0(8) . . . . ?
O3A C107 C106 C105 32(3) . . . . ?
C100 O3 C103 C102 49.6(17) . . . . ?
C100 C101 C102 C103 8(2) . . . . ?
C101 C102 C103 O3 -35(2) . . . . ?
C103 O3 C100 C101 -44.4(11) . . . . ?
C114 C109 C108 O2 -32.1(12) . . . . ?

_olex2_exptl_crystal_mounting_method fomblin
_olex2_submission_original_sample_id 10_polym
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_liu
_database_code_depnum_ccdc_archive 'CCDC 1432817'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;
_audit_creation_date             2017-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.09 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        AdamPPCO
_chemical_formula_moiety         'C38 H53 N3 O P2'
_chemical_formula_sum            'C38 H53 N3 O P2'
_chemical_formula_weight         629.77
_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 0.0033 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'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   21.5089(11)
_cell_length_b                   17.8123(9)
_cell_length_c                   9.2449(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3541.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4622
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0641 before and 0.0573 after correction. The Ratio of minimum to maximum transmission is 0.8045. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            24783
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.495
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         2.287
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2589
_reflns_number_total             3402
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+3.4855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1140
_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. Others
 Fixed Sof: H22A(0.5) H22B(0.5)
3.a Ternary CH refined with riding coordinates:
 C13(H13), C6(H6), C21(H21), C18(H18)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C17(H17A,H17B), C20(H20A,H20B), C3(H3A,H3B), C19(H19A,H19B)
3.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.53688(4) 0.250000 0.63494(8) 0.00881(19) Uani 1 2 d S T P . .
P2 P 0.46769(4) 0.250000 0.47424(9) 0.0166(2) Uani 1 2 d S T P . .
O1 O 0.54499(10) 0.250000 0.2345(2) 0.0192(5) Uani 1 2 d S T P . .
N1 N 0.54540(8) 0.31817(9) 0.75576(19) 0.0107(4) Uani 1 1 d . . . . .
N2 N 0.64946(12) 0.250000 0.4897(3) 0.0140(6) Uani 1 2 d S T P . .
C4 C 0.53076(10) 0.39612(11) 0.7309(2) 0.0105(4) Uani 1 1 d . . . . .
C1 C 0.59075(14) 0.250000 0.4808(3) 0.0116(7) Uani 1 2 d S T P . .
C12 C 0.46897(10) 0.42072(12) 0.7457(2) 0.0136(5) Uani 1 1 d . . . . .
C5 C 0.57911(10) 0.44692(13) 0.6985(2) 0.0150(5) Uani 1 1 d . . . . .
C13 C 0.41674(10) 0.36859(13) 0.7929(3) 0.0168(5) Uani 1 1 d . . . . .
H13 H 0.432207 0.315791 0.785336 0.020 Uiso 1 1 calc R . . . .
C6 C 0.64688(10) 0.42275(14) 0.6944(3) 0.0183(5) Uani 1 1 d . . . . .
H6 H 0.648408 0.367615 0.674346 0.022 Uiso 1 1 calc R . . . .
C16 C 0.69342(13) 0.250000 0.3653(3) 0.0120(6) Uani 1 2 d S T P . .
C2 C 0.53913(14) 0.250000 0.3662(4) 0.0138(7) Uani 1 2 d S T P . .
C22 C 0.75836(13) 0.250000 0.4338(4) 0.0144(7) Uani 1 2 d S T P . .
H22A H 0.763220 0.205007 0.495605 0.017 Uiso 0.5 1 calc R . . . .
H22B H 0.763220 0.294993 0.495605 0.017 Uiso 0.5 1 calc R . . . .
C21 C 0.80881(14) 0.250000 0.3159(4) 0.0167(7) Uani 1 2 d S T P . .
H21 H 0.850823 0.250002 0.362226 0.020 Uiso 1 2 calc RS T P . .
C9 C 0.56354(11) 0.52219(13) 0.6785(3) 0.0221(6) Uani 1 1 d . . . . .
H9 H 0.595334 0.557305 0.655900 0.027 Uiso 1 1 calc R . . . .
C17 C 0.68618(10) 0.17966(13) 0.2708(3) 0.0187(5) Uani 1 1 d . . . . .
H17A H 0.644529 0.179271 0.225256 0.022 Uiso 1 1 calc R . . . .
H17B H 0.690207 0.134057 0.331295 0.022 Uiso 1 1 calc R . . . .
C10 C 0.50313(11) 0.54667(14) 0.6907(3) 0.0238(6) Uani 1 1 d . . . . .
H10 H 0.493542 0.598109 0.675229 0.029 Uiso 1 1 calc R . . . .
C11 C 0.45633(11) 0.49669(13) 0.7255(3) 0.0209(6) Uani 1 1 d . . . . .
H11 H 0.414905 0.514414 0.735852 0.025 Uiso 1 1 calc R . . . .
C20 C 0.80141(10) 0.17960(14) 0.2234(3) 0.0225(6) Uani 1 1 d . . . . .
H20A H 0.806241 0.134293 0.284364 0.027 Uiso 1 1 calc R . . . .
H20B H 0.833896 0.178514 0.147523 0.027 Uiso 1 1 calc R . . . .
C18 C 0.73684(10) 0.17990(14) 0.1531(3) 0.0236(6) Uani 1 1 d . . . . .
H18 H 0.732145 0.134221 0.091128 0.028 Uiso 1 1 calc R . . . .
C7 C 0.68444(12) 0.46323(15) 0.5776(3) 0.0277(6) Uani 1 1 d . . . . .
H7A H 0.662954 0.458814 0.484463 0.042 Uiso 1 1 calc GR . . . .
H7B H 0.725788 0.440442 0.570146 0.042 Uiso 1 1 calc GR . . . .
H7C H 0.688644 0.516379 0.603172 0.042 Uiso 1 1 calc GR . . . .
C8 C 0.67736(11) 0.43707(18) 0.8417(3) 0.0329(7) Uani 1 1 d . . . . .
H8A H 0.678780 0.491203 0.860304 0.049 Uiso 1 1 calc GR . . . .
H8B H 0.719739 0.416854 0.841241 0.049 Uiso 1 1 calc GR . . . .
H8C H 0.653073 0.412311 0.917606 0.049 Uiso 1 1 calc GR . . . .
C14 C 0.35861(12) 0.37542(16) 0.6993(3) 0.0357(7) Uani 1 1 d . . . . .
H14A H 0.340101 0.425207 0.712794 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.328546 0.336788 0.727658 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.369852 0.368667 0.597438 0.054 Uiso 1 1 calc GR . . . .
C3 C 0.55806(15) 0.29071(14) 0.9014(3) 0.0349(7) Uani 1 1 d . . . . .
H3A H 0.598985 0.309489 0.934445 0.042 Uiso 1 1 calc R . . . .
H3B H 0.525889 0.309493 0.968850 0.042 Uiso 1 1 calc R . . . .
C19 C 0.73005(16) 0.250000 0.0594(4) 0.0301(9) Uani 1 2 d S T P . .
H19A H 0.762326 0.250000 -0.016899 0.036 Uiso 1 2 calc RS T P . .
H19B H 0.688798 0.250000 0.011944 0.036 Uiso 1 2 calc RS T P . .
C15 C 0.40103(14) 0.38380(18) 0.9511(3) 0.0412(8) Uani 1 1 d . . . . .
H15A H 0.438521 0.377859 1.010195 0.062 Uiso 1 1 calc GR . . . .
H15B H 0.369233 0.348185 0.983545 0.062 Uiso 1 1 calc GR . . . .
H15C H 0.385235 0.435149 0.961082 0.062 Uiso 1 1 calc GR . . . .


_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 P2 2.1028(11) . ?
P1 N1 1.6601(18) 7_565 ?
P1 N1 1.6601(18) . ?
P1 C1 1.837(3) . ?
P2 C2 1.832(3) . ?
O1 C2 1.225(4) . ?
N1 C4 1.442(3) . ?
N1 C3 1.458(3) . ?
N2 C1 1.265(4) . ?
N2 C16 1.489(4) . ?
C4 C12 1.406(3) . ?
C4 C5 1.411(3) . ?
C1 C2 1.535(4) . ?
C12 C13 1.522(3) . ?
C12 C11 1.393(3) . ?
C5 C6 1.520(3) . ?
C5 C9 1.394(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.525(3) . ?
C13 C15 1.525(3) . ?
C6 H6 1.0000 . ?
C6 C7 1.530(3) . ?
C6 C8 1.532(3) . ?
C16 C22 1.534(4) . ?
C16 C17 1.535(3) . ?
C16 C17 1.535(3) 7_565 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.538(4) . ?
C21 H21 1.0000 . ?
C21 C20 1.526(3) . ?
C21 C20 1.526(3) 7_565 ?
C9 H9 0.9500 . ?
C9 C10 1.375(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.540(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C18 1.533(3) . ?
C18 H18 1.0000 . ?
C18 C19 1.526(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C3 C3 1.450(5) 7_565 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
N1 P1 P2 123.61(6) 7_565 . ?
N1 P1 P2 123.61(6) . . ?
N1 P1 N1 94.02(13) 7_565 . ?
N1 P1 C1 116.89(9) 7_565 . ?
N1 P1 C1 116.89(9) . . ?
C1 P1 P2 84.17(10) . . ?
C2 P2 P1 77.96(11) . . ?
C4 N1 P1 124.97(14) . . ?
C4 N1 C3 120.71(17) . . ?
C3 N1 P1 113.36(14) . . ?
C1 N2 C16 125.7(3) . . ?
C12 C4 N1 119.41(18) . . ?
C12 C4 C5 121.16(19) . . ?
C5 C4 N1 119.37(18) . . ?
N2 C1 P1 125.4(2) . . ?
N2 C1 C2 140.1(3) . . ?
C2 C1 P1 94.5(2) . . ?
C4 C12 C13 122.38(19) . . ?
C11 C12 C4 118.3(2) . . ?
C11 C12 C13 119.2(2) . . ?
C4 C5 C6 122.0(2) . . ?
C9 C5 C4 117.9(2) . . ?
C9 C5 C6 120.0(2) . . ?
C12 C13 H13 107.9 . . ?
C12 C13 C14 113.2(2) . . ?
C12 C13 C15 109.3(2) . . ?
C14 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C15 C13 C14 110.4(2) . . ?
C5 C6 H6 108.3 . . ?
C5 C6 C7 113.0(2) . . ?
C5 C6 C8 109.94(19) . . ?
C7 C6 H6 108.3 . . ?
C7 C6 C8 108.8(2) . . ?
C8 C6 H6 108.3 . . ?
N2 C16 C22 105.0(2) . . ?
N2 C16 C17 112.03(16) . . ?
N2 C16 C17 112.03(16) . 7_565 ?
C22 C16 C17 109.10(16) . 7_565 ?
C22 C16 C17 109.10(16) . . ?
C17 C16 C17 109.4(3) . 7_565 ?
O1 C2 P2 128.9(2) . . ?
O1 C2 C1 127.7(3) . . ?
C1 C2 P2 103.3(2) . . ?
C16 C22 H22A 109.6 . . ?
C16 C22 H22B 109.6 . . ?
C16 C22 C21 110.5(3) . . ?
H22A C22 H22B 108.1 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C22 C21 H21 109.5 . . ?
C20 C21 C22 108.88(17) . . ?
C20 C21 C22 108.88(17) 7_565 . ?
C20 C21 H21 109.5 7_565 . ?
C20 C21 H21 109.5 . . ?
C20 C21 C20 110.5(3) 7_565 . ?
C5 C9 H9 119.3 . . ?
C10 C9 C5 121.4(2) . . ?
C10 C9 H9 119.3 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
C16 C17 C18 109.16(19) . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.0(2) . . ?
C10 C11 H11 119.5 . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
C21 C20 C18 109.2(2) . . ?
H20A C20 H20B 108.3 . . ?
C18 C20 H20A 109.8 . . ?
C18 C20 H20B 109.8 . . ?
C17 C18 H18 109.3 . . ?
C20 C18 C17 110.0(2) . . ?
C20 C18 H18 109.3 . . ?
C19 C18 C17 109.6(2) . . ?
C19 C18 C20 109.3(2) . . ?
C19 C18 H18 109.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 . . ?
N1 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
C3 C3 N1 109.60(12) 7_565 . ?
C3 C3 H3A 109.7 7_565 . ?
C3 C3 H3B 109.7 7_565 . ?
H3A C3 H3B 108.2 . . ?
C18 C19 C18 109.8(3) 7_565 . ?
C18 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 7_565 . ?
C18 C19 H19B 109.7 7_565 . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gb_rj_mh5_48
_database_code_depnum_ccdc_archive 'CCDC 1528507'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;
_audit_creation_date             2017-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H47 N3 Na O5 P3, C36 H52 N2 Na O6 P3'
_chemical_formula_sum            'C70 H99 N5 Na2 O11 P6'
_chemical_formula_weight         1418.34
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   27.6426(13)
_cell_length_b                   11.7291(6)
_cell_length_c                   24.5253(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.246(2)
_cell_angle_gamma                90
_cell_volume                     7740.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9626
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      70.11
_cell_measurement_theta_min      3.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  0.5220
_exptl_absorpt_correction_T_min  0.4127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0720 before and 0.0595 after correction. The Ratio of minimum to maximum transmission is 0.7906. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method thf
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            127799
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         70.256
_diffrn_reflns_theta_min         3.285
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Platinum135 CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Platinum135'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker FR-591'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13096
_reflns_number_total             14712
_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       'SAINT v8.37A (Bruker, 2016)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         14712
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.029
_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)+(0.0443P)²+5.6379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0961
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C6) = Uanis(C6A)
3. Others
 Sof(H7BC)=Sof(H7BD)=Sof(H5BC)=Sof(H5BD)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=1-FVAR(1)
 Sof(H7AA)=Sof(H7AB)=Sof(H5AA)=Sof(H5AB)=Sof(C6)=Sof(H6A)=Sof(H6B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C65(H65), C68(H68), C56(H56), C31(H31), C19(H19), C22(H22), C53(H53), C34(H34)
4.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C3(H3A,H3B), C41(H41A,H41B), C2(H2A,H2B), C7(H7AA,H7AB),
 C7(H7BC,H7BD), C8(H8A,H8B), C5(H5AA,H5AB), C5(H5BC,H5BD), C6(H6A,H6B),
 C6A(H6AA,H6AB)
4.c Aromatic/amide H refined with riding coordinates:
 C61(H61), C50(H50), C49(H49), C51(H51), C62(H62), C29(H29), C63(H63),
 C27(H27), C28(H28), C17(H17), C16(H16), C15(H15)
4.d Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C70(H70A,H70B,H70C), C57(H57A,H57B,
 H57C), C69(H69A,H69B,H69C), C58(H58A,H58B,H58C), C21(H21A,H21B,H21C), C24(H24A,
 H24B,H24C), C23(H23A,H23B,H23C), C37(H37A,H37B,H37C), C20(H20A,H20B,H20C),
 C32(H32A,H32B,H32C), C54(H54A,H54B,H54C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C4(H4A,H4B,H4C), C42(H42A,H42B,H42C), C39(H39A,H39B,H39C), C55(H55A,
 H55B,H55C), C1(H1A,H1B,H1C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
P4 P 0.17432(2) 0.26834(3) 0.37204(2) 0.01243(8) Uani 1 1 d . . . . .
P3 P 0.31576(2) 0.48187(3) 0.65481(2) 0.01563(9) Uani 1 1 d . . . . .
P5 P 0.20928(2) 0.47154(4) 0.31640(2) 0.02205(10) Uani 1 1 d . . . . .
P2 P 0.28859(2) 0.27547(4) 0.71514(2) 0.02548(10) Uani 1 1 d . . . . .
P6 P 0.16286(2) 0.58005(4) 0.25902(2) 0.02679(10) Uani 1 1 d . . . . .
P1 P 0.34034(2) 0.16955(4) 0.76808(2) 0.03279(11) Uani 1 1 d . . . . .
Na2 Na 0.01598(2) 0.59966(5) 0.16003(2) 0.01786(13) Uani 1 1 d . . . . .
Na1 Na 0.49674(2) 0.14936(5) 0.84186(3) 0.02091(14) Uani 1 1 d . . . . .
O9 O 0.11338(4) 0.41419(9) 0.30217(4) 0.0162(2) Uani 1 1 d . . . . .
O8 O 0.06183(4) 0.07333(9) 0.31615(4) 0.0185(2) Uani 1 1 d . . . . .
O7 O 0.04777(4) 0.20609(9) 0.40722(4) 0.0170(2) Uani 1 1 d . . . . .
O4 O 0.38244(4) 0.33683(9) 0.71713(5) 0.0195(2) Uani 1 1 d . . . . .
O6 O 0.43104(4) 0.67449(10) 0.69860(5) 0.0219(2) Uani 1 1 d . . . . .
O5 O 0.43348(4) 0.54782(10) 0.60160(5) 0.0225(2) Uani 1 1 d . . . . .
O10 O 0.06430(4) 0.52159(10) 0.23796(5) 0.0272(3) Uani 1 1 d . . . . .
N4 N 0.12725(4) 0.27351(10) 0.41064(5) 0.0127(2) Uani 1 1 d . . . . .
O11 O 0.06456(5) 0.76484(11) 0.17263(6) 0.0324(3) Uani 1 1 d . . . . .
N3 N 0.13847(4) 0.16174(10) 0.33082(5) 0.0126(2) Uani 1 1 d . . . . .
O3 O 0.43748(5) 0.22892(11) 0.77469(6) 0.0357(3) Uani 1 1 d . . . . .
N1 N 0.35644(5) 0.48017(11) 0.60837(5) 0.0160(3) Uani 1 1 d . . . . .
O1 O 0.45082(5) -0.01957(11) 0.84289(6) 0.0336(3) Uani 1 1 d . . . . .
N2 N 0.35508(4) 0.58710(11) 0.69393(5) 0.0160(3) Uani 1 1 d . . . . .
O2 O 0.51311(6) 0.29984(13) 0.90802(6) 0.0449(4) Uani 1 1 d . . . . .
C45 C 0.08573(5) 0.21271(12) 0.38964(6) 0.0132(3) Uani 1 1 d . . . . .
C46 C 0.09308(5) 0.14166(12) 0.34005(6) 0.0132(3) Uani 1 1 d . . . . .
C11 C 0.39797(5) 0.60756(13) 0.67794(6) 0.0165(3) Uani 1 1 d . . . . .
C59 C 0.13451(5) 0.34232(13) 0.46078(6) 0.0147(3) Uani 1 1 d . . . . .
C12 C 0.39918(5) 0.53991(13) 0.62517(6) 0.0173(3) Uani 1 1 d . . . . .
C65 C 0.19452(6) 0.18828(14) 0.50991(6) 0.0189(3) Uani 1 1 d . . . . .
H65 H 0.202129 0.174821 0.472484 0.023 Uiso 1 1 calc R . . . .
C13 C 0.34536(6) 0.41725(13) 0.55613(6) 0.0186(3) Uani 1 1 d . . . . .
C60 C 0.17020(6) 0.30524(13) 0.50824(6) 0.0170(3) Uani 1 1 d . . . . .
C47 C 0.16075(5) 0.08876(13) 0.29597(6) 0.0147(3) Uani 1 1 d . . . . .
C43 C 0.10688(6) 0.50432(13) 0.26383(6) 0.0189(3) Uani 1 1 d . . . . .
C48 C 0.15486(6) 0.11579(13) 0.23926(6) 0.0175(3) Uani 1 1 d . . . . .
C25 C 0.33861(5) 0.66029(13) 0.73383(7) 0.0176(3) Uani 1 1 d . . . . .
C44 C 0.16177(5) 0.39068(13) 0.32933(6) 0.0153(3) Uani 1 1 d . . . . .
C64 C 0.10759(6) 0.44344(13) 0.45995(6) 0.0175(3) Uani 1 1 d . . . . .
C30 C 0.31079(6) 0.75737(14) 0.71293(7) 0.0212(3) Uani 1 1 d . . . . .
C68 C 0.06784(6) 0.48209(14) 0.40974(7) 0.0200(3) Uani 1 1 d . . . . .
H68 H 0.067980 0.427893 0.378306 0.024 Uiso 1 1 calc R . . . .
N5 N 0.02225(7) 0.45846(16) 0.09077(8) 0.0436(4) Uani 1 1 d . . . . .
C26 C 0.35133(6) 0.63338(14) 0.79112(7) 0.0210(3) Uani 1 1 d . . . . .
C56 C 0.12121(6) 0.21186(14) 0.21182(6) 0.0208(3) Uani 1 1 d . . . . .
H56 H 0.113388 0.259780 0.242416 0.025 Uiso 1 1 calc R . . . .
C61 C 0.18040(6) 0.37764(15) 0.55453(6) 0.0230(3) Uani 1 1 d . . . . .
H61 H 0.205216 0.356947 0.586654 0.028 Uiso 1 1 calc R . . . .
C50 C 0.20733(6) -0.04546(15) 0.23208(7) 0.0246(4) Uani 1 1 d . . . . .
H50 H 0.224063 -0.090829 0.210088 0.030 Uiso 1 1 calc R . . . .
C9 C 0.39325(7) 0.24599(14) 0.75484(7) 0.0249(4) Uani 1 1 d . . . . .
C49 C 0.17945(6) 0.04651(14) 0.20813(7) 0.0227(3) Uani 1 1 d . . . . .
H49 H 0.176935 0.063085 0.169662 0.027 Uiso 1 1 calc R . . . .
C10 C 0.33264(6) 0.35832(13) 0.69571(7) 0.0185(3) Uani 1 1 d . . . . .
C14 C 0.31064(6) 0.46377(14) 0.51045(7) 0.0224(3) Uani 1 1 d . . . . .
C52 C 0.18805(6) -0.00530(14) 0.32148(7) 0.0195(3) Uani 1 1 d . . . . .
C51 C 0.21124(6) -0.07262(14) 0.28797(7) 0.0245(4) Uani 1 1 d . . . . .
H51 H 0.229873 -0.137594 0.303599 0.029 Uiso 1 1 calc R . . . .
C18 C 0.36989(6) 0.31410(14) 0.55246(7) 0.0212(3) Uani 1 1 d . . . . .
C31 C 0.29853(6) 0.78936(14) 0.65112(8) 0.0258(4) Uani 1 1 d . . . . .
H31 H 0.312216 0.728210 0.630539 0.031 Uiso 1 1 calc R . . . .
C62 C 0.15480(7) 0.47966(15) 0.55435(7) 0.0280(4) Uani 1 1 d . . . . .
H62 H 0.162576 0.528497 0.586061 0.034 Uiso 1 1 calc R . . . .
C19 C 0.28775(6) 0.58081(15) 0.51393(7) 0.0266(4) Uani 1 1 d . . . . .
H19 H 0.282086 0.589695 0.552543 0.032 Uiso 1 1 calc R . . . .
C22 C 0.40818(6) 0.26503(14) 0.60122(7) 0.0247(4) Uani 1 1 d . . . . .
H22 H 0.412046 0.319828 0.633164 0.030 Uiso 1 1 calc R . . . .
C29 C 0.29526(6) 0.82773(14) 0.75167(8) 0.0263(4) Uani 1 1 d . . . . .
H29 H 0.275890 0.893427 0.738815 0.032 Uiso 1 1 calc R . . . .
C63 C 0.11812(7) 0.51047(14) 0.50835(7) 0.0251(4) Uani 1 1 d . . . . .
H63 H 0.099710 0.578426 0.509633 0.030 Uiso 1 1 calc R . . . .
C66 C 0.24337(7) 0.17807(16) 0.55417(8) 0.0296(4) Uani 1 1 d . . . . .
H66A H 0.265670 0.240347 0.549377 0.044 Uiso 1 1 calc GR . . . .
H66B H 0.259125 0.104809 0.549845 0.044 Uiso 1 1 calc GR . . . .
H66C H 0.236594 0.182524 0.591623 0.044 Uiso 1 1 calc GR . . . .
C67 C 0.15827(7) 0.09506(14) 0.51893(7) 0.0261(4) Uani 1 1 d . . . . .
H67A H 0.150911 0.104586 0.555899 0.039 Uiso 1 1 calc GR . . . .
H67B H 0.173306 0.020018 0.516755 0.039 Uiso 1 1 calc GR . . . .
H67C H 0.127425 0.100979 0.489909 0.039 Uiso 1 1 calc GR . . . .
C27 C 0.33521(6) 0.70760(15) 0.82768(8) 0.0258(4) Uani 1 1 d . . . . .
H27 H 0.343394 0.692004 0.866729 0.031 Uiso 1 1 calc R . . . .
C53 C 0.19104(7) -0.03796(14) 0.38226(7) 0.0251(4) Uani 1 1 d . . . . .
H53 H 0.176333 0.026168 0.399948 0.030 Uiso 1 1 calc R . . . .
C28 C 0.30751(6) 0.80355(15) 0.80813(8) 0.0280(4) Uani 1 1 d . . . . .
H28 H 0.296896 0.853001 0.833771 0.034 Uiso 1 1 calc R . . . .
C34 C 0.38237(7) 0.52978(15) 0.81355(7) 0.0283(4) Uani 1 1 d . . . . .
H34 H 0.381703 0.477350 0.781231 0.034 Uiso 1 1 calc R . . . .
C17 C 0.35807(7) 0.25624(16) 0.50150(8) 0.0288(4) Uani 1 1 d . . . . .
H17 H 0.374107 0.185957 0.497819 0.035 Uiso 1 1 calc R . . . .
C16 C 0.32351(7) 0.29889(17) 0.45618(8) 0.0335(4) Uani 1 1 d . . . . .
H16 H 0.315795 0.257618 0.421948 0.040 Uiso 1 1 calc R . . . .
C70 C 0.07884(7) 0.60141(15) 0.39033(7) 0.0295(4) Uani 1 1 d . . . . .
H70A H 0.077194 0.656969 0.419699 0.044 Uiso 1 1 calc GR . . . .
H70B H 0.054217 0.621086 0.356077 0.044 Uiso 1 1 calc GR . . . .
H70C H 0.112158 0.602553 0.382804 0.044 Uiso 1 1 calc GR . . . .
C57 C 0.14508(7) 0.28932(16) 0.17547(8) 0.0295(4) Uani 1 1 d . . . . .
H57A H 0.176647 0.318732 0.197733 0.044 Uiso 1 1 calc GR . . . .
H57B H 0.122730 0.353152 0.161723 0.044 Uiso 1 1 calc GR . . . .
H57C H 0.151190 0.245848 0.143589 0.044 Uiso 1 1 calc GR . . . .
C15 C 0.30016(7) 0.40169(16) 0.46067(7) 0.0306(4) Uani 1 1 d . . . . .
H15 H 0.276570 0.430467 0.429252 0.037 Uiso 1 1 calc R . . . .
C69 C 0.01631(6) 0.47624(16) 0.42322(8) 0.0286(4) Uani 1 1 d . . . . .
H69A H 0.009850 0.398113 0.433816 0.043 Uiso 1 1 calc GR . . . .
H69B H -0.009078 0.498866 0.390135 0.043 Uiso 1 1 calc GR . . . .
H69C H 0.015285 0.527993 0.454301 0.043 Uiso 1 1 calc GR . . . .
C38 C 0.02744(7) 0.38000(18) 0.06497(8) 0.0335(4) Uani 1 1 d . . . . .
C58 C 0.07210(7) 0.16347(17) 0.17775(8) 0.0316(4) Uani 1 1 d . . . . .
H58A H 0.078417 0.117906 0.146613 0.047 Uiso 1 1 calc GR . . . .
H58B H 0.049519 0.226287 0.162941 0.047 Uiso 1 1 calc GR . . . .
H58C H 0.056912 0.115235 0.201883 0.047 Uiso 1 1 calc GR . . . .
C21 C 0.23765(7) 0.59746(17) 0.47225(8) 0.0320(4) Uani 1 1 d . . . . .
H21A H 0.242823 0.599700 0.434050 0.048 Uiso 1 1 calc GR . . . .
H21B H 0.222643 0.669316 0.480406 0.048 Uiso 1 1 calc GR . . . .
H21C H 0.215470 0.534004 0.475670 0.048 Uiso 1 1 calc GR . . . .
C24 C 0.39036(8) 0.15153(16) 0.62031(8) 0.0348(4) Uani 1 1 d . . . . .
H24A H 0.358943 0.163220 0.631622 0.052 Uiso 1 1 calc GR . . . .
H24B H 0.415382 0.122018 0.652152 0.052 Uiso 1 1 calc GR . . . .
H24C H 0.385344 0.096639 0.589400 0.052 Uiso 1 1 calc GR . . . .
C40 C 0.10246(7) 0.79128(18) 0.14390(10) 0.0418(5) Uani 1 1 d . . . . .
H40A H 0.135496 0.785505 0.169988 0.050 Uiso 1 1 calc R . . . .
H40B H 0.098138 0.870298 0.129407 0.050 Uiso 1 1 calc R . . . .
C23 C 0.45873(7) 0.2536(2) 0.58640(9) 0.0395(5) Uani 1 1 d . . . . .
H23A H 0.456581 0.196520 0.556739 0.059 Uiso 1 1 calc GR . . . .
H23B H 0.483628 0.229583 0.619646 0.059 Uiso 1 1 calc GR . . . .
H23C H 0.468406 0.327219 0.573305 0.059 Uiso 1 1 calc GR . . . .
C37 C 0.03344(9) 0.27889(18) 0.03333(8) 0.0419(5) Uani 1 1 d . . . . .
H37A H 0.032842 0.300160 -0.005465 0.063 Uiso 1 1 calc GR . . . .
H37B H 0.006275 0.225543 0.033879 0.063 Uiso 1 1 calc GR . . . .
H37C H 0.065282 0.242510 0.050147 0.063 Uiso 1 1 calc GR . . . .
C20 C 0.32386(8) 0.67403(17) 0.50538(10) 0.0423(5) Uani 1 1 d . . . . .
H20A H 0.355766 0.663490 0.532225 0.063 Uiso 1 1 calc GR . . . .
H20B H 0.310125 0.748854 0.511280 0.063 Uiso 1 1 calc GR . . . .
H20C H 0.328869 0.669587 0.467153 0.063 Uiso 1 1 calc GR . . . .
C3 C 0.43872(8) -0.08780(17) 0.79342(9) 0.0401(5) Uani 1 1 d . . . . .
H3A H 0.404566 -0.070234 0.772159 0.048 Uiso 1 1 calc R . . . .
H3B H 0.440203 -0.169596 0.803625 0.048 Uiso 1 1 calc R . . . .
C32 C 0.32405(9) 0.90113(18) 0.64216(10) 0.0426(5) Uani 1 1 d . . . . .
H32A H 0.310319 0.963445 0.660560 0.064 Uiso 1 1 calc GR . . . .
H32B H 0.318368 0.916849 0.601949 0.064 Uiso 1 1 calc GR . . . .
H32C H 0.359827 0.894756 0.658233 0.064 Uiso 1 1 calc GR . . . .
C54 C 0.15938(9) -0.14416(18) 0.38504(9) 0.0429(5) Uani 1 1 d . . . . .
H54A H 0.125196 -0.130240 0.364150 0.064 Uiso 1 1 calc GR . . . .
H54B H 0.159544 -0.161028 0.424216 0.064 Uiso 1 1 calc GR . . . .
H54C H 0.173176 -0.209112 0.368530 0.064 Uiso 1 1 calc GR . . . .
C41 C 0.06847(8) 0.83200(18) 0.22204(10) 0.0442(5) Uani 1 1 d . . . . .
H41A H 0.069407 0.913910 0.212597 0.053 Uiso 1 1 calc R . . . .
H41B H 0.099640 0.812969 0.249503 0.053 Uiso 1 1 calc R . . . .
C35 C 0.43646(7) 0.5640(2) 0.83702(10) 0.0439(5) Uani 1 1 d . . . . .
H35A H 0.448985 0.604726 0.808192 0.066 Uiso 1 1 calc GR . . . .
H35B H 0.456541 0.495451 0.848328 0.066 Uiso 1 1 calc GR . . . .
H35C H 0.438555 0.613678 0.869597 0.066 Uiso 1 1 calc GR . . . .
C36 C 0.36206(8) 0.46386(18) 0.85696(9) 0.0426(5) Uani 1 1 d . . . . .
H36A H 0.364513 0.511056 0.890451 0.064 Uiso 1 1 calc GR . . . .
H36B H 0.381428 0.393885 0.867009 0.064 Uiso 1 1 calc GR . . . .
H36C H 0.327179 0.444216 0.841334 0.064 Uiso 1 1 calc GR . . . .
C4 C 0.47509(8) -0.06296(19) 0.75810(10) 0.0446(5) Uani 1 1 d . . . . .
H4A H 0.467007 -0.109418 0.724001 0.067 Uiso 1 1 calc GR . . . .
H4B H 0.508767 -0.081216 0.779248 0.067 Uiso 1 1 calc GR . . . .
H4C H 0.473270 0.017987 0.747935 0.067 Uiso 1 1 calc GR . . . .
C42 C 0.02482(8) 0.80893(19) 0.24705(10) 0.0448(5) Uani 1 1 d . . . . .
H42A H -0.005957 0.827491 0.219666 0.067 Uiso 1 1 calc GR . . . .
H42B H 0.027323 0.856019 0.280592 0.067 Uiso 1 1 calc GR . . . .
H42C H 0.024539 0.728192 0.257260 0.067 Uiso 1 1 calc GR . . . .
C2 C 0.42059(8) -0.04625(19) 0.88104(10) 0.0427(5) Uani 1 1 d . . . . .
H2A H 0.425122 -0.127187 0.892532 0.051 Uiso 1 1 calc R . . . .
H2B H 0.385118 -0.033947 0.862912 0.051 Uiso 1 1 calc R . . . .
C39 C 0.09933(9) 0.7099(2) 0.09663(10) 0.0517(6) Uani 1 1 d . . . . .
H39A H 0.065832 0.712286 0.072342 0.078 Uiso 1 1 calc GR . . . .
H39B H 0.106461 0.632612 0.111453 0.078 Uiso 1 1 calc GR . . . .
H39C H 0.123650 0.731310 0.074974 0.078 Uiso 1 1 calc GR . . . .
C55 C 0.24424(8) -0.0543(2) 0.41573(9) 0.0461(5) Uani 1 1 d . . . . .
H55A H 0.259198 -0.119385 0.400648 0.069 Uiso 1 1 calc GR . . . .
H55B H 0.244198 -0.068691 0.455078 0.069 Uiso 1 1 calc GR . . . .
H55C H 0.263566 0.014653 0.412988 0.069 Uiso 1 1 calc GR . . . .
C1 C 0.43562(10) 0.0295(2) 0.93114(11) 0.0596(7) Uani 1 1 d . . . . .
H1A H 0.427547 0.108767 0.920075 0.089 Uiso 1 1 calc GR . . . .
H1B H 0.471466 0.022408 0.946594 0.089 Uiso 1 1 calc GR . . . .
H1C H 0.417688 0.006900 0.959570 0.089 Uiso 1 1 calc GR . . . .
C33 C 0.24279(8) 0.7962(2) 0.62644(10) 0.0505(6) Uani 1 1 d . . . . .
H33A H 0.227492 0.722295 0.630670 0.076 Uiso 1 1 calc GR . . . .
H33B H 0.236786 0.815660 0.586592 0.076 Uiso 1 1 calc GR . . . .
H33C H 0.228220 0.854920 0.646162 0.076 Uiso 1 1 calc GR . . . .
C7 C 0.57562(10) 0.4018(2) 0.97176(12) 0.0596(7) Uani 1 1 d . . . . .
H7AA H 0.612069 0.393951 0.985190 0.071 Uiso 0.682(5) 1 calc R . P A 1
H7AB H 0.566311 0.482556 0.975205 0.071 Uiso 0.682(5) 1 calc R . P A 1
H7BC H 0.595553 0.343088 0.995938 0.071 Uiso 0.318(5) 1 calc R . P A 2
H7BD H 0.595243 0.472974 0.974010 0.071 Uiso 0.318(5) 1 calc R . P A 2
C8 C 0.55855(10) 0.3605(2) 0.91143(11) 0.0551(6) Uani 1 1 d . . . . .
H8A H 0.553144 0.426018 0.885297 0.066 Uiso 1 1 calc R . . . .
H8B H 0.583892 0.309771 0.901596 0.066 Uiso 1 1 calc R . . . .
C5 C 0.49798(14) 0.3139(4) 0.95762(13) 0.0952(13) Uani 1 1 d . . . . .
H5AA H 0.479637 0.246292 0.966212 0.114 Uiso 0.682(5) 1 calc R . P A 1
H5AB H 0.476805 0.382414 0.956313 0.114 Uiso 0.682(5) 1 calc R . P A 1
H5BC H 0.505712 0.245317 0.981537 0.114 Uiso 0.318(5) 1 calc R . P A 2
H5BD H 0.461811 0.328843 0.950228 0.114 Uiso 0.318(5) 1 calc R . P A 2
C6 C 0.55002(19) 0.3289(4) 1.00239(17) 0.0706(11) Uani 0.682(5) 1 d . . P A 1
H6A H 0.545597 0.365413 1.037314 0.085 Uiso 0.682(5) 1 calc R . P A 1
H6B H 0.567346 0.255037 1.011482 0.085 Uiso 0.682(5) 1 calc R . P A 1
C6A C 0.5287(4) 0.4211(9) 0.9867(4) 0.0706(11) Uani 0.318(5) 1 d . . P A 2
H6AA H 0.513333 0.493876 0.971184 0.085 Uiso 0.318(5) 1 calc R . P A 2
H6AB H 0.532394 0.420474 1.027826 0.085 Uiso 0.318(5) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P4 N4 1.7769(12) . ?
P4 N3 1.7630(12) . ?
P4 C44 1.7635(15) . ?
P3 N1 1.7744(13) . ?
P3 N2 1.7742(13) . ?
P3 C10 1.7634(16) . ?
P5 P6 2.1022(6) . ?
P5 C44 1.7074(15) . ?
P2 P1 2.1034(7) . ?
P2 C10 1.7086(16) . ?
P6 C43 1.8114(17) . ?
P1 C9 1.8073(19) . ?
Na2 O8 2.3746(12) 2 ?
Na2 O7 2.4599(12) 2 ?
Na2 O10 2.2598(13) . ?
Na2 O11 2.3373(13) . ?
Na2 C45 3.0946(16) 2 ?
Na2 C46 3.0541(15) 2 ?
Na2 N5 2.4069(18) . ?
Na1 O6 2.4423(12) 2_646 ?
Na1 O5 2.4157(12) 2_646 ?
Na1 O3 2.2432(13) . ?
Na1 O1 2.3564(14) . ?
Na1 O2 2.3699(16) . ?
Na1 C11 3.0976(16) 2_646 ?
Na1 C12 3.0845(16) 2_646 ?
O9 C43 1.3988(18) . ?
O9 C44 1.3787(18) . ?
O8 C46 1.2247(18) . ?
O7 C45 1.2249(18) . ?
O4 C9 1.398(2) . ?
O4 C10 1.3795(18) . ?
O6 C11 1.2234(19) . ?
O5 C12 1.2221(19) . ?
O10 C43 1.219(2) . ?
N4 C45 1.3492(19) . ?
N4 C59 1.4460(18) . ?
O11 C40 1.424(2) . ?
O11 C41 1.428(3) . ?
N3 C46 1.3456(18) . ?
N3 C47 1.4437(18) . ?
O3 C9 1.224(2) . ?
N1 C12 1.354(2) . ?
N1 C13 1.449(2) . ?
O1 C3 1.428(2) . ?
O1 C2 1.425(2) . ?
N2 C11 1.353(2) . ?
N2 C25 1.451(2) . ?
O2 C8 1.429(3) . ?
O2 C5 1.384(3) . ?
C45 C46 1.526(2) . ?
C11 C12 1.525(2) . ?
C59 C60 1.411(2) . ?
C59 C64 1.398(2) . ?
C65 H65 1.0000 . ?
C65 C60 1.524(2) . ?
C65 C66 1.531(2) . ?
C65 C67 1.533(2) . ?
C13 C14 1.408(2) . ?
C13 C18 1.400(2) . ?
C60 C61 1.394(2) . ?
C47 C48 1.399(2) . ?
C47 C52 1.401(2) . ?
C48 C56 1.517(2) . ?
C48 C49 1.394(2) . ?
C25 C30 1.404(2) . ?
C25 C26 1.404(2) . ?
C64 C68 1.520(2) . ?
C64 C63 1.398(2) . ?
C30 C31 1.523(2) . ?
C30 C29 1.398(2) . ?
C68 H68 1.0000 . ?
C68 C70 1.531(2) . ?
C68 C69 1.536(2) . ?
N5 C38 1.144(3) . ?
C26 C27 1.394(2) . ?
C26 C34 1.516(2) . ?
C56 H56 1.0000 . ?
C56 C57 1.525(2) . ?
C56 C58 1.531(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.390(2) . ?
C50 H50 0.9500 . ?
C50 C49 1.377(2) . ?
C50 C51 1.387(3) . ?
C49 H49 0.9500 . ?
C14 C19 1.522(2) . ?
C14 C15 1.394(2) . ?
C52 C51 1.397(2) . ?
C52 C53 1.523(2) . ?
C51 H51 0.9500 . ?
C18 C22 1.517(2) . ?
C18 C17 1.394(2) . ?
C31 H31 1.0000 . ?
C31 C32 1.528(3) . ?
C31 C33 1.523(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.381(2) . ?
C19 H19 1.0000 . ?
C19 C21 1.534(2) . ?
C19 C20 1.527(3) . ?
C22 H22 1.0000 . ?
C22 C24 1.530(3) . ?
C22 C23 1.528(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.378(3) . ?
C63 H63 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C53 H53 1.0000 . ?
C53 C54 1.533(3) . ?
C53 C55 1.523(3) . ?
C28 H28 0.9500 . ?
C34 H34 1.0000 . ?
C34 C35 1.527(3) . ?
C34 C36 1.523(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.384(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C15 H15 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C38 C37 1.447(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.489(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.498(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.498(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.496(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 C8 1.525(4) . ?
C7 C6 1.429(5) . ?
C7 C6A 1.443(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C5 H5AA 0.9900 . ?
C5 H5AB 0.9900 . ?
C5 H5BC 0.9900 . ?
C5 H5BD 0.9900 . ?
C5 C6 1.607(6) . ?
C5 C6A 1.592(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 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
N3 P4 N4 86.88(6) . . ?
N3 P4 C44 103.20(6) . . ?
C44 P4 N4 102.73(6) . . ?
N2 P3 N1 87.42(6) . . ?
C10 P3 N1 103.41(7) . . ?
C10 P3 N2 102.39(7) . . ?
C44 P5 P6 94.77(5) . . ?
C10 P2 P1 94.63(6) . . ?
C43 P6 P5 93.38(5) . . ?
C9 P1 P2 93.44(6) . . ?
O8 Na2 O7 71.39(4) 2 2 ?
O8 Na2 C45 50.22(4) 2 2 ?
O8 Na2 C46 21.81(4) 2 2 ?
O8 Na2 N5 107.46(6) 2 . ?
O7 Na2 C45 21.89(4) 2 2 ?
O7 Na2 C46 50.39(4) 2 2 ?
O10 Na2 O8 97.61(5) . 2 ?
O10 Na2 O7 165.13(5) . 2 ?
O10 Na2 O11 90.78(5) . . ?
O10 Na2 C45 144.51(5) . 2 ?
O10 Na2 C46 117.26(5) . 2 ?
O10 Na2 N5 101.18(6) . . ?
O11 Na2 O8 126.92(5) . 2 ?
O11 Na2 O7 88.26(4) . 2 ?
O11 Na2 C45 98.03(5) . 2 ?
O11 Na2 C46 113.80(5) . 2 ?
O11 Na2 N5 122.11(6) . . ?
C46 Na2 C45 28.72(4) 2 2 ?
N5 Na2 O7 91.86(6) . 2 ?
N5 Na2 C45 102.88(6) . 2 ?
N5 Na2 C46 109.96(6) . 2 ?
O6 Na1 C11 21.65(4) 2_646 2_646 ?
O6 Na1 C12 49.95(4) 2_646 2_646 ?
O5 Na1 O6 70.93(4) 2_646 2_646 ?
O5 Na1 C11 49.96(4) 2_646 2_646 ?
O5 Na1 C12 21.60(4) 2_646 2_646 ?
O3 Na1 O6 100.30(5) . 2_646 ?
O3 Na1 O5 168.33(6) . 2_646 ?
O3 Na1 O1 93.04(5) . . ?
O3 Na1 O2 100.70(6) . . ?
O3 Na1 C11 120.33(5) . 2_646 ?
O3 Na1 C12 147.78(5) . 2_646 ?
O1 Na1 O6 126.75(5) . 2_646 ?
O1 Na1 O5 86.59(5) . 2_646 ?
O1 Na1 O2 129.62(6) . . ?
O1 Na1 C11 113.36(5) . 2_646 ?
O1 Na1 C12 96.88(5) . 2_646 ?
O2 Na1 O6 98.21(5) . 2_646 ?
O2 Na1 O5 88.40(5) . 2_646 ?
O2 Na1 C11 100.74(5) . 2_646 ?
O2 Na1 C12 96.33(5) . 2_646 ?
C12 Na1 C11 28.56(4) 2_646 2_646 ?
C44 O9 C43 115.90(12) . . ?
C46 O8 Na2 112.11(9) . 2_545 ?
C45 O7 Na2 109.63(9) . 2_545 ?
C10 O4 C9 115.77(13) . . ?
C11 O6 Na1 110.92(10) . 2_656 ?
C12 O5 Na1 111.71(10) . 2_656 ?
C43 O10 Na2 145.14(11) . . ?
C45 N4 P4 116.18(10) . . ?
C45 N4 C59 124.04(12) . . ?
C59 N4 P4 119.76(9) . . ?
C40 O11 Na2 125.50(13) . . ?
C40 O11 C41 112.23(15) . . ?
C41 O11 Na2 119.91(12) . . ?
C46 N3 P4 116.81(10) . . ?
C46 N3 C47 122.45(12) . . ?
C47 N3 P4 119.99(9) . . ?
C9 O3 Na1 148.73(13) . . ?
C12 N1 P3 115.84(11) . . ?
C12 N1 C13 121.70(13) . . ?
C13 N1 P3 122.45(10) . . ?
C3 O1 Na1 118.95(12) . . ?
C2 O1 Na1 126.17(12) . . ?
C2 O1 C3 112.12(15) . . ?
C11 N2 P3 115.83(10) . . ?
C11 N2 C25 121.45(12) . . ?
C25 N2 P3 121.88(10) . . ?
C8 O2 Na1 115.98(13) . . ?
C5 O2 Na1 129.95(18) . . ?
C5 O2 C8 109.1(2) . . ?
O7 C45 Na2 48.48(7) . 2_545 ?
O7 C45 N4 128.43(13) . . ?
O7 C45 C46 121.82(13) . . ?
N4 C45 Na2 173.42(10) . 2_545 ?
N4 C45 C46 109.63(12) . . ?
C46 C45 Na2 74.17(8) . 2_545 ?
O8 C46 Na2 46.08(7) . 2_545 ?
O8 C46 N3 128.07(13) . . ?
O8 C46 C45 122.06(13) . . ?
N3 C46 Na2 170.51(10) . 2_545 ?
N3 C46 C45 109.75(12) . . ?
C45 C46 Na2 77.11(8) . 2_545 ?
O6 C11 Na1 47.43(8) . 2_656 ?
O6 C11 N2 127.96(14) . . ?
O6 C11 C12 121.73(14) . . ?
N2 C11 Na1 172.25(11) . 2_656 ?
N2 C11 C12 110.17(13) . . ?
C12 C11 Na1 75.24(8) . 2_656 ?
C60 C59 N4 117.65(13) . . ?
C64 C59 N4 119.44(13) . . ?
C64 C59 C60 122.87(14) . . ?
O5 C12 Na1 46.69(8) . 2_656 ?
O5 C12 N1 127.80(15) . . ?
O5 C12 C11 122.16(14) . . ?
N1 C12 Na1 172.56(11) . 2_656 ?
N1 C12 C11 109.89(13) . . ?
C11 C12 Na1 76.20(8) . 2_656 ?
C60 C65 H65 107.6 . . ?
C60 C65 C66 113.67(14) . . ?
C60 C65 C67 110.29(13) . . ?
C66 C65 H65 107.6 . . ?
C66 C65 C67 109.96(14) . . ?
C67 C65 H65 107.6 . . ?
C14 C13 N1 118.28(14) . . ?
C18 C13 N1 119.32(14) . . ?
C18 C13 C14 122.39(15) . . ?
C59 C60 C65 121.36(13) . . ?
C61 C60 C59 117.19(14) . . ?
C61 C60 C65 121.38(14) . . ?
C48 C47 N3 119.07(13) . . ?
C48 C47 C52 123.41(14) . . ?
C52 C47 N3 117.51(13) . . ?
O9 C43 P6 115.75(11) . . ?
O10 C43 P6 128.45(12) . . ?
O10 C43 O9 115.80(14) . . ?
C47 C48 C56 121.95(13) . . ?
C49 C48 C47 116.88(15) . . ?
C49 C48 C56 121.10(14) . . ?
C30 C25 N2 117.64(14) . . ?
C30 C25 C26 122.58(15) . . ?
C26 C25 N2 119.77(14) . . ?
P5 C44 P4 120.49(9) . . ?
O9 C44 P4 119.12(10) . . ?
O9 C44 P5 120.11(11) . . ?
C59 C64 C68 123.27(13) . . ?
C63 C64 C59 117.28(14) . . ?
C63 C64 C68 119.44(14) . . ?
C25 C30 C31 122.81(15) . . ?
C29 C30 C25 117.29(16) . . ?
C29 C30 C31 119.88(15) . . ?
C64 C68 H68 107.8 . . ?
C64 C68 C70 111.49(14) . . ?
C64 C68 C69 110.27(13) . . ?
C70 C68 H68 107.8 . . ?
C70 C68 C69 111.59(14) . . ?
C69 C68 H68 107.8 . . ?
C38 N5 Na2 169.13(17) . . ?
C25 C26 C34 122.31(15) . . ?
C27 C26 C25 117.37(15) . . ?
C27 C26 C34 120.31(16) . . ?
C48 C56 H56 107.5 . . ?
C48 C56 C57 113.49(14) . . ?
C48 C56 C58 110.10(14) . . ?
C57 C56 H56 107.5 . . ?
C57 C56 C58 110.49(14) . . ?
C58 C56 H56 107.5 . . ?
C60 C61 H61 119.5 . . ?
C62 C61 C60 120.94(15) . . ?
C62 C61 H61 119.5 . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.73(15) . . ?
C51 C50 H50 119.6 . . ?
O4 C9 P1 115.97(12) . . ?
O3 C9 P1 128.53(14) . . ?
O3 C9 O4 115.50(16) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.24(16) . . ?
C50 C49 H49 119.4 . . ?
P2 C10 P3 120.89(9) . . ?
O4 C10 P3 118.53(11) . . ?
O4 C10 P2 120.17(11) . . ?
C13 C14 C19 121.42(15) . . ?
C15 C14 C13 117.49(16) . . ?
C15 C14 C19 120.98(15) . . ?
C47 C52 C53 122.56(14) . . ?
C51 C52 C47 117.09(15) . . ?
C51 C52 C53 120.30(15) . . ?
C50 C51 C52 120.61(15) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C13 C18 C22 122.54(14) . . ?
C17 C18 C13 117.46(15) . . ?
C17 C18 C22 120.00(15) . . ?
C30 C31 H31 107.6 . . ?
C30 C31 C32 110.48(15) . . ?
C30 C31 C33 112.51(16) . . ?
C32 C31 H31 107.6 . . ?
C33 C31 H31 107.6 . . ?
C33 C31 C32 110.87(17) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.39(15) . . ?
C63 C62 H62 119.8 . . ?
C14 C19 H19 107.7 . . ?
C14 C19 C21 113.64(15) . . ?
C14 C19 C20 110.17(16) . . ?
C21 C19 H19 107.7 . . ?
C20 C19 H19 107.7 . . ?
C20 C19 C21 109.64(15) . . ?
C18 C22 H22 107.7 . . ?
C18 C22 C24 110.85(14) . . ?
C18 C22 C23 110.90(15) . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C23 C22 C24 111.86(16) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.23(16) . . ?
C28 C29 H29 119.4 . . ?
C64 C63 H63 119.4 . . ?
C62 C63 C64 121.17(15) . . ?
C62 C63 H63 119.4 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.20(17) . . ?
C28 C27 H27 119.4 . . ?
C52 C53 H53 107.4 . . ?
C52 C53 C54 110.15(15) . . ?
C52 C53 C55 112.84(15) . . ?
C54 C53 H53 107.4 . . ?
C55 C53 H53 107.4 . . ?
C55 C53 C54 111.37(17) . . ?
C29 C28 C27 120.32(16) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C26 C34 H34 107.4 . . ?
C26 C34 C35 110.48(16) . . ?
C26 C34 C36 113.07(16) . . ?
C35 C34 H34 107.4 . . ?
C36 C34 H34 107.4 . . ?
C36 C34 C35 110.83(16) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 C18 121.43(17) . . ?
C16 C17 H17 119.3 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.02(17) . . ?
C15 C16 H16 120.0 . . ?
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 . . ?
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 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.18(17) . . ?
C16 C15 H15 119.4 . . ?
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 . . ?
N5 C38 C37 178.5(2) . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O11 C40 H40A 109.9 . . ?
O11 C40 H40B 109.9 . . ?
O11 C40 C39 109.12(16) . . ?
H40A C40 H40B 108.3 . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C3 H3A 109.9 . . ?
O1 C3 H3B 109.9 . . ?
O1 C3 C4 108.96(16) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O11 C41 H41A 109.7 . . ?
O11 C41 H41B 109.7 . . ?
O11 C41 C42 109.66(16) . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 H41A 109.7 . . ?
C42 C41 H41B 109.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C2 H2A 110.0 . . ?
O1 C2 H2B 110.0 . . ?
O1 C2 C1 108.34(17) . . ?
H2A C2 H2B 108.4 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H7AA C7 H7AB 109.0 . . ?
H7BC C7 H7BD 109.3 . . ?
C8 C7 H7AA 111.0 . . ?
C8 C7 H7AB 111.0 . . ?
C8 C7 H7BC 111.5 . . ?
C8 C7 H7BD 111.5 . . ?
C6 C7 H7AA 111.0 . . ?
C6 C7 H7AB 111.0 . . ?
C6 C7 C8 103.8(3) . . ?
C6A C7 H7BC 111.5 . . ?
C6A C7 H7BD 111.5 . . ?
C6A C7 C8 101.6(4) . . ?
O2 C8 C7 106.70(19) . . ?
O2 C8 H8A 110.4 . . ?
O2 C8 H8B 110.4 . . ?
C7 C8 H8A 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
O2 C5 H5AA 111.3 . . ?
O2 C5 H5AB 111.3 . . ?
O2 C5 H5BC 110.9 . . ?
O2 C5 H5BD 110.9 . . ?
O2 C5 C6 102.1(3) . . ?
O2 C5 C6A 104.5(4) . . ?
H5AA C5 H5AB 109.2 . . ?
H5BC C5 H5BD 108.9 . . ?
C6 C5 H5AA 111.3 . . ?
C6 C5 H5AB 111.3 . . ?
C6A C5 H5BC 110.9 . . ?
C6A C5 H5BD 110.9 . . ?
C7 C6 C5 100.3(3) . . ?
C7 C6 H6A 111.7 . . ?
C7 C6 H6B 111.7 . . ?
C5 C6 H6A 111.7 . . ?
C5 C6 H6B 111.7 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6A C5 100.4(6) . . ?
C7 C6A H6AA 111.7 . . ?
C7 C6A H6AB 111.7 . . ?
C5 C6A H6AA 111.7 . . ?
C5 C6A H6AB 111.7 . . ?
H6AA C6A H6AB 109.5 . . ?

_olex2_exptl_crystal_mounting_method fomblin
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Air-sensitive'
