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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_compound4
_database_code_depnum_ccdc_archive 'CCDC 1455872'
_audit_update_record             
;
2016-02-25 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_audit_creation_date             2016-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H41 N2 Na2 O3)'
_chemical_formula_sum            'C56 H82 N4 Na4 O6'
_chemical_formula_weight         999.21
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   18.372(6)
_cell_length_b                   10.659(2)
_cell_length_c                   28.255(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.193(10)
_cell_angle_gamma                90
_cell_volume                     5446(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2849
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.93
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1104 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.7814.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.1125
_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       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29900
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.085
_diffrn_reflns_theta_max         25.085
_diffrn_reflns_theta_min         1.126
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5693
_reflns_number_total             9649
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         9649
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      1.083
_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)+(0.0521P)²+2.9135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1462
_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. Restrained distances
 H7-H8
 2.15 with sigma of 0.005
 H36-H35
 2.1 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C51A) = Uanis(C51)
Uanis(C50) = Uanis(C50A)
Uanis(C29) = Uanis(C1)
Uanis(C3) = Uanis(C31)
Uanis(C47) = Uanis(C47A) = Uanis(C46)
4. Others
 Sof(H52C)=Sof(H52D)=Sof(H49C)=Sof(H49D)=Sof(C50A)=Sof(H50C)=Sof(H50D)=
 Sof(C51A)=Sof(H51C)=Sof(H51D)=1-FVAR(1)
 Sof(H52A)=Sof(H52B)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=
 Sof(H51A)=Sof(H51B)=FVAR(1)
 Sof(H46C)=Sof(H46D)=Sof(H48C)=Sof(H48D)=Sof(C47)=Sof(H47C)=Sof(H47D)=1-FVAR(2)
 Sof(H46A)=Sof(H46B)=Sof(H48A)=Sof(H48B)=Sof(C47A)=Sof(H47A)=Sof(H47B)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C35(H35), C36(H36)
5.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C24(H24A,H24B), C27(H27A,H27B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C25(H25A,H25B), C26(H26A,H26B), C17(H17A,H17B),
 C23(H23A,H23B), C18(H18A,H18B), C56(H56A,H56B), C53(H53A,H53B), C54(H54A,H54B),
  C55(H55A,H55B), C19(H19A,H19B), C45(H45A,H45B), C52(H52A,H52B), C52(H52C,
 H52D), C46(H46A,H46B), C46(H46C,H46D), C49(H49A,H49B), C49(H49C,H49D),
 C48(H48A,H48B), C48(H48C,H48D), C50(H50A,H50B), C47A(H47A,H47B), C51(H51A,
 H51B), C50A(H50C,H50D), C51A(H51C,H51D), C47(H47C,H47D)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C3(H3), C12(H12), C16(H16), C15(H15), C13(H13), C4(H4),
 C14(H14), C31(H31), C34(H34), C33(H33), C32(H32), C40(H40), C41(H41), C43(H43),
  C42(H42), C44(H44)
5.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C38(H38A,H38B,H38C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na2 Na 0.05876(7) 0.60732(11) 0.71889(5) 0.0157(3) Uani 1 1 d . . . . .
Na1 Na -0.05539(7) 0.51117(12) 0.60960(5) 0.0179(3) Uani 1 1 d . . . . .
N1 N 0.03378(13) 0.4247(2) 0.66881(9) 0.0123(6) Uani 1 1 d . . . . .
O3 O 0.10338(13) 0.7902(2) 0.69644(8) 0.0237(6) Uani 1 1 d . . . . .
O1 O -0.13402(13) 0.3780(2) 0.55898(8) 0.0227(6) Uani 1 1 d . . . . .
O2 O -0.02724(13) 0.6441(2) 0.55154(8) 0.0239(6) Uani 1 1 d . . . . .
C6 C -0.05760(17) 0.1598(3) 0.69772(12) 0.0132(8) Uani 1 1 d . . . . .
H6 H -0.0411 0.0935 0.6797 0.016 Uiso 1 1 calc R . . . .
C7 C -0.00284(17) 0.2493(3) 0.72284(11) 0.0123(7) Uani 1 1 d . . . . .
H7 H 0.0460 0.2169 0.7173 0.015 Uiso 1 1 calc DR . . . .
C5 C -0.13007(18) 0.1688(3) 0.69942(11) 0.0141(8) Uani 1 1 d . . . . .
H5 H -0.1598 0.0975 0.6893 0.017 Uiso 1 1 calc R . . . .
C1 C -0.01317(17) 0.3765(3) 0.69553(11) 0.0113(5) Uani 1 1 d . . . . .
C3 C -0.14040(17) 0.3965(3) 0.71553(11) 0.0129(5) Uani 1 1 d . . . . .
H3 H -0.1704 0.4563 0.7280 0.015 Uiso 1 1 calc R . . . .
C9 C 0.15608(19) 0.4519(3) 0.64941(13) 0.0223(9) Uani 1 1 d . . . . .
H9A H 0.1719 0.5020 0.6785 0.033 Uiso 1 1 calc GR . . . .
H9B H 0.1342 0.5072 0.6230 0.033 Uiso 1 1 calc GR . . . .
H9C H 0.1989 0.4085 0.6408 0.033 Uiso 1 1 calc GR . . . .
C8 C 0.10056(17) 0.3586(3) 0.65841(12) 0.0157(8) Uani 1 1 d . . . . .
H8 H 0.1221 0.3068 0.6870 0.019 Uiso 1 1 calc DR . . . .
C11 C -0.12314(17) 0.6482(3) 0.66653(11) 0.0130(8) Uani 1 1 d . . . . .
C12 C -0.11222(19) 0.7807(3) 0.66237(12) 0.0168(8) Uani 1 1 d . . . . .
H12 H -0.0692 0.8173 0.6808 0.020 Uiso 1 1 calc R . . . .
C16 C -0.18807(17) 0.6023(3) 0.63624(12) 0.0151(8) Uani 1 1 d . . . . .
H16 H -0.1983 0.5149 0.6359 0.018 Uiso 1 1 calc R . . . .
C15 C -0.23689(19) 0.6819(3) 0.60723(12) 0.0198(8) Uani 1 1 d . . . . .
H15 H -0.2798 0.6472 0.5880 0.024 Uiso 1 1 calc R . . . .
C13 C -0.1606(2) 0.8570(3) 0.63330(12) 0.0193(8) Uani 1 1 d . . . . .
H13 H -0.1502 0.9441 0.6320 0.023 Uiso 1 1 calc R . . . .
C4 C -0.16616(17) 0.2745(3) 0.71484(11) 0.0125(8) Uani 1 1 d . . . . .
H4 H -0.2117 0.2606 0.7256 0.015 Uiso 1 1 calc R . . . .
C28 C 0.1182(2) 0.9085(3) 0.72107(13) 0.0213(9) Uani 1 1 d . . . . .
H28A H 0.1554 0.8979 0.7508 0.026 Uiso 1 1 calc R . . . .
H28B H 0.0724 0.9436 0.7297 0.026 Uiso 1 1 calc R . . . .
C10 C 0.07740(19) 0.2725(3) 0.61576(12) 0.0219(9) Uani 1 1 d . . . . .
H10A H 0.0566 0.3225 0.5875 0.033 Uiso 1 1 calc GR . . . .
H10B H 0.0400 0.2133 0.6230 0.033 Uiso 1 1 calc GR . . . .
H10C H 0.1206 0.2261 0.6092 0.033 Uiso 1 1 calc GR . . . .
C24 C -0.0826(2) 0.7300(3) 0.52947(14) 0.0278(9) Uani 1 1 d . . . . .
H24A H -0.1191 0.7461 0.5507 0.033 Uiso 1 1 calc R . . . .
H24B H -0.1089 0.6965 0.4984 0.033 Uiso 1 1 calc R . . . .
C27 C 0.1474(2) 0.9930(3) 0.68610(13) 0.0239(9) Uani 1 1 d . . . . .
H27A H 0.2010 0.9800 0.6871 0.029 Uiso 1 1 calc R . . . .
H27B H 0.1381 1.0824 0.6924 0.029 Uiso 1 1 calc R . . . .
C20 C -0.1592(2) 0.2657(4) 0.58023(14) 0.0368(11) Uani 1 1 d . . . . .
H20A H -0.1686 0.2832 0.6130 0.044 Uiso 1 1 calc R . . . .
H20B H -0.1218 0.1981 0.5821 0.044 Uiso 1 1 calc R . . . .
C21 C 0.0343(2) 0.6621(3) 0.52773(14) 0.0296(10) Uani 1 1 d . . . . .
H21A H 0.0298 0.6076 0.4990 0.036 Uiso 1 1 calc R . . . .
H21B H 0.0811 0.6414 0.5496 0.036 Uiso 1 1 calc R . . . .
C22 C 0.0336(2) 0.7994(3) 0.51321(14) 0.0341(10) Uani 1 1 d . . . . .
H22A H 0.0379 0.8081 0.4789 0.041 Uiso 1 1 calc R . . . .
H22B H 0.0747 0.8456 0.5332 0.041 Uiso 1 1 calc R . . . .
C25 C 0.1011(2) 0.8083(3) 0.64567(13) 0.0293(10) Uani 1 1 d . . . . .
H25A H 0.0554 0.7715 0.6269 0.035 Uiso 1 1 calc R . . . .
H25B H 0.1444 0.7685 0.6353 0.035 Uiso 1 1 calc R . . . .
C14 C -0.2251(2) 0.8090(3) 0.60554(13) 0.0233(9) Uani 1 1 d . . . . .
H14 H -0.2595 0.8624 0.5862 0.028 Uiso 1 1 calc R . . . .
C26 C 0.1024(2) 0.9497(3) 0.63858(13) 0.0263(9) Uani 1 1 d . . . . .
H26A H 0.1267 0.9724 0.6112 0.032 Uiso 1 1 calc R . . . .
H26B H 0.0518 0.9855 0.6333 0.032 Uiso 1 1 calc R . . . .
C17 C -0.19460(19) 0.4289(4) 0.52520(13) 0.0260(9) Uani 1 1 d . . . . .
H17A H -0.1849 0.4208 0.4920 0.031 Uiso 1 1 calc R . . . .
H17B H -0.2016 0.5188 0.5320 0.031 Uiso 1 1 calc R . . . .
C23 C -0.0411(2) 0.8480(4) 0.52191(16) 0.0388(11) Uani 1 1 d . . . . .
H23A H -0.0352 0.9026 0.5507 0.047 Uiso 1 1 calc R . . . .
H23B H -0.0669 0.8955 0.4938 0.047 Uiso 1 1 calc R . . . .
C18 C -0.2622(2) 0.3549(4) 0.53104(15) 0.0394(11) Uani 1 1 d . . . . .
H18A H -0.2972 0.3476 0.5002 0.047 Uiso 1 1 calc R . . . .
H18B H -0.2879 0.3931 0.5555 0.047 Uiso 1 1 calc R . . . .
Na4 Na 0.43929(7) 0.95075(11) 0.77879(5) 0.0166(3) Uani 1 1 d . . . . .
O6 O 0.37903(12) 0.7711(2) 0.78927(8) 0.0213(6) Uani 1 1 d . . . . .
C31 C 0.36149(17) 1.1600(3) 0.70968(11) 0.0129(5) Uani 1 1 d . . . . .
H31 H 0.3304 1.1004 0.7212 0.015 Uiso 1 1 calc R . . . .
C30 C 0.42751(18) 1.1103(3) 0.69850(11) 0.0127(7) Uani 1 1 d . . . . .
C35 C 0.50086(16) 1.3082(3) 0.72256(11) 0.0115(7) Uani 1 1 d . . . . .
H35 H 0.5508 1.3406 0.7192 0.014 Uiso 1 1 calc DR . . . .
C34 C 0.44655(18) 1.3973(3) 0.69559(12) 0.0159(8) Uani 1 1 d . . . . .
H34 H 0.4649 1.4654 0.6794 0.019 Uiso 1 1 calc R . . . .
C56 C 0.3969(2) 0.6392(3) 0.78921(13) 0.0244(9) Uani 1 1 d . . . . .
H56A H 0.4306 0.6157 0.8193 0.029 Uiso 1 1 calc R . . . .
H56B H 0.4211 0.6184 0.7615 0.029 Uiso 1 1 calc R . . . .
C33 C 0.37286(19) 1.3872(3) 0.69275(12) 0.0179(8) Uani 1 1 d . . . . .
H33 H 0.3437 1.4574 0.6803 0.022 Uiso 1 1 calc R . . . .
C32 C 0.33472(18) 1.2813(3) 0.70659(12) 0.0176(8) Uani 1 1 d . . . . .
H32 H 0.2871 1.2950 0.7143 0.021 Uiso 1 1 calc R . . . .
C53 C 0.30063(18) 0.7872(3) 0.77316(14) 0.0230(9) Uani 1 1 d . . . . .
H53A H 0.2912 0.8510 0.7473 0.028 Uiso 1 1 calc R . . . .
H53B H 0.2766 0.8147 0.8001 0.028 Uiso 1 1 calc R . . . .
C54 C 0.27125(19) 0.6615(3) 0.75460(13) 0.0220(9) Uani 1 1 d . . . . .
H54A H 0.2734 0.6516 0.7200 0.026 Uiso 1 1 calc R . . . .
H54B H 0.2197 0.6491 0.7594 0.026 Uiso 1 1 calc R . . . .
C55 C 0.32390(19) 0.5715(3) 0.78537(13) 0.0226(9) Uani 1 1 d . . . . .
H55A H 0.3101 0.5593 0.8174 0.027 Uiso 1 1 calc R . . . .
H55B H 0.3252 0.4890 0.7695 0.027 Uiso 1 1 calc R . . . .
C19 C -0.2290(2) 0.2290(4) 0.54759(15) 0.0454(13) Uani 1 1 d . . . . .
H19A H -0.2620 0.1809 0.5650 0.054 Uiso 1 1 calc R . . . .
H19B H -0.2186 0.1785 0.5201 0.054 Uiso 1 1 calc R . . . .
N2 N -0.07072(14) 0.5819(2) 0.69546(9) 0.0123(6) Uani 1 1 d . . . . .
C29 C 0.49176(17) 1.1818(3) 0.69549(11) 0.0113(5) Uani 1 1 d . . . . .
C2 C -0.07701(17) 0.4473(3) 0.70083(11) 0.0113(7) Uani 1 1 d . . . . .
N3 N 0.54122(14) 1.1352(2) 0.67043(9) 0.0126(6) Uani 1 1 d . . . . .
C36 C 0.61039(16) 1.2008(3) 0.66603(12) 0.0139(8) Uani 1 1 d . . . . .
H36 H 0.6317 1.2388 0.6978 0.017 Uiso 1 1 calc DR . . . .
C38 C 0.59573(19) 1.3054(3) 0.62834(13) 0.0236(9) Uani 1 1 d . . . . .
H38A H 0.5601 1.3651 0.6375 0.035 Uiso 1 1 calc GR . . . .
H38B H 0.5756 1.2689 0.5969 0.035 Uiso 1 1 calc GR . . . .
H38C H 0.6421 1.3489 0.6265 0.035 Uiso 1 1 calc GR . . . .
C37 C 0.66424(18) 1.1080(3) 0.65264(13) 0.0245(9) Uani 1 1 d . . . . .
H37A H 0.6420 1.0647 0.6230 0.037 Uiso 1 1 calc GR . . . .
H37B H 0.6769 1.0465 0.6786 0.037 Uiso 1 1 calc GR . . . .
H37C H 0.7091 1.1518 0.6476 0.037 Uiso 1 1 calc GR . . . .
N4 N 0.43265(14) 0.9754(2) 0.69270(10) 0.0147(7) Uani 1 1 d . . . . .
C39 C 0.37983(18) 0.9146(3) 0.66156(12) 0.0163(8) Uani 1 1 d . . . . .
C40 C 0.3822(2) 0.7810(3) 0.65952(13) 0.0234(9) Uani 1 1 d . . . . .
H40 H 0.4190 0.7377 0.6814 0.028 Uiso 1 1 calc R . . . .
C41 C 0.3334(2) 0.7127(4) 0.62719(14) 0.0344(11) Uani 1 1 d . . . . .
H41 H 0.3368 0.6238 0.6275 0.041 Uiso 1 1 calc R . . . .
C43 C 0.2752(2) 0.9003(4) 0.59436(13) 0.0293(10) Uani 1 1 d . . . . .
H43 H 0.2384 0.9413 0.5718 0.035 Uiso 1 1 calc R . . . .
C42 C 0.2791(2) 0.7710(4) 0.59393(14) 0.0324(10) Uani 1 1 d . . . . .
H42 H 0.2456 0.7231 0.5715 0.039 Uiso 1 1 calc R . . . .
C44 C 0.32327(18) 0.9719(3) 0.62683(12) 0.0195(8) Uani 1 1 d . . . . .
H44 H 0.3187 1.0607 0.6261 0.023 Uiso 1 1 calc R . . . .
Na3 Na 0.46434(7) 1.03438(12) 0.60850(5) 0.0212(3) Uani 1 1 d . . . . .
O5 O 0.49977(14) 0.8716(2) 0.56348(9) 0.0309(7) Uani 1 1 d . . . . .
O4 O 0.40533(14) 1.1775(2) 0.55341(9) 0.0305(7) Uani 1 1 d . . . . .
C45 C 0.3429(2) 1.1454(4) 0.51803(14) 0.0388(11) Uani 1 1 d . . . . .
H45A H 0.3310 1.0552 0.5200 0.047 Uiso 1 1 calc R . . . .
H45B H 0.3527 1.1635 0.4854 0.047 Uiso 1 1 calc R . . . .
C52 C 0.5427(2) 0.7779(4) 0.59251(15) 0.0431(11) Uani 1 1 d . . . . .
H52A H 0.5223 0.7630 0.6222 0.052 Uiso 0.541(11) 1 calc R . P A 1
H52B H 0.5945 0.8064 0.6018 0.052 Uiso 0.541(11) 1 calc R . P A 1
H52C H 0.5379 0.7863 0.6267 0.052 Uiso 0.459(11) 1 calc R . P A 2
H52D H 0.5956 0.7837 0.5898 0.052 Uiso 0.459(11) 1 calc R . P A 2
C46 C 0.2803(2) 1.2244(4) 0.52868(16) 0.0488(11) Uani 1 1 d . . . . .
H46A H 0.2561 1.1862 0.5538 0.059 Uiso 0.673(16) 1 calc R . P B 1
H46B H 0.2429 1.2402 0.4995 0.059 Uiso 0.673(16) 1 calc R . P B 1
H46C H 0.2562 1.2674 0.4990 0.059 Uiso 0.327(16) 1 calc R . P B 2
H46D H 0.2430 1.1701 0.5399 0.059 Uiso 0.327(16) 1 calc R . P B 2
C49 C 0.4505(2) 0.8111(4) 0.52496(15) 0.0409(11) Uani 1 1 d . . . . .
H49A H 0.4631 0.8342 0.4934 0.049 Uiso 0.541(11) 1 calc R . P A 1
H49B H 0.3986 0.8353 0.5253 0.049 Uiso 0.541(11) 1 calc R . P A 1
H49C H 0.4469 0.8606 0.4950 0.049 Uiso 0.459(11) 1 calc R . P A 2
H49D H 0.4005 0.8034 0.5331 0.049 Uiso 0.459(11) 1 calc R . P A 2
C48 C 0.3931(3) 1.2998(4) 0.57177(17) 0.0542(13) Uani 1 1 d . . . . .
H48A H 0.4329 1.3578 0.5664 0.065 Uiso 0.673(16) 1 calc R . P B 1
H48B H 0.3928 1.2953 0.6067 0.065 Uiso 0.673(16) 1 calc R . P B 1
H48C H 0.4149 1.3651 0.5536 0.065 Uiso 0.327(16) 1 calc R . P B 2
H48D H 0.4161 1.3060 0.6061 0.065 Uiso 0.327(16) 1 calc R . P B 2
C50 C 0.4616(8) 0.6686(14) 0.5343(5) 0.034(2) Uani 0.541(11) 1 d . . P A 1
H50A H 0.4248 0.6356 0.5528 0.041 Uiso 0.541(11) 1 calc R . P A 1
H50B H 0.4570 0.6219 0.5036 0.041 Uiso 0.541(11) 1 calc R . P A 1
C47A C 0.3226(5) 1.3437(8) 0.5466(4) 0.0488(11) Uani 0.673(16) 1 d . . P B 1
H47A H 0.3290 1.3985 0.5193 0.059 Uiso 0.673(16) 1 calc R . P B 1
H47B H 0.2962 1.3912 0.5685 0.059 Uiso 0.673(16) 1 calc R . P B 1
C51 C 0.5396(7) 0.6571(14) 0.5631(5) 0.039(2) Uani 0.541(11) 1 d . . P A 1
H51A H 0.5774 0.6561 0.5421 0.046 Uiso 0.541(11) 1 calc R . P A 1
H51B H 0.5453 0.5816 0.5838 0.046 Uiso 0.541(11) 1 calc R . P A 1
C50A C 0.4811(9) 0.6858(17) 0.5184(6) 0.034(2) Uani 0.459(11) 1 d . . P A 2
H50C H 0.5216 0.6887 0.4995 0.041 Uiso 0.459(11) 1 calc R . P A 2
H50D H 0.4427 0.6257 0.5036 0.041 Uiso 0.459(11) 1 calc R . P A 2
C51A C 0.5096(8) 0.6573(18) 0.5718(7) 0.039(2) Uani 0.459(11) 1 d . . P A 2
H51C H 0.4685 0.6309 0.5879 0.046 Uiso 0.459(11) 1 calc R . P A 2
H51D H 0.5472 0.5899 0.5754 0.046 Uiso 0.459(11) 1 calc R . P A 2
C47 C 0.3071(9) 1.3177(18) 0.5656(8) 0.0488(11) Uani 0.327(16) 1 d . . P B 2
H47C H 0.2890 1.3001 0.5959 0.059 Uiso 0.327(16) 1 calc R . P B 2
H47D H 0.2921 1.4036 0.5546 0.059 Uiso 0.327(16) 1 calc R . 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
Na2 N1 2.403(3) . ?
Na2 O3 2.250(2) . ?
Na2 N2 2.407(3) 2_556 ?
Na2 N2 2.369(3) . ?
Na1 N1 2.316(3) . ?
Na1 O1 2.327(3) . ?
Na1 O2 2.295(3) . ?
Na1 N2 2.603(3) . ?
N1 C1 1.345(4) . ?
N1 C8 1.489(4) . ?
O3 C28 1.442(4) . ?
O3 C25 1.440(4) . ?
O1 C20 1.451(4) . ?
O1 C17 1.438(4) . ?
O2 C24 1.427(4) . ?
O2 C21 1.428(4) . ?
C6 C7 1.474(4) . ?
C6 C5 1.344(4) . ?
C7 C7 1.520(6) 2_556 ?
C7 C1 1.556(4) . ?
C5 C4 1.414(4) . ?
C1 C2 1.424(4) . ?
C3 Na2 3.122(3) 2_556 ?
C3 C4 1.383(4) . ?
C3 C2 1.412(4) . ?
C9 C8 1.479(4) . ?
C8 C10 1.514(5) . ?
C11 C12 1.434(4) . ?
C11 C16 1.426(5) . ?
C11 N2 1.348(4) . ?
C12 C13 1.367(5) . ?
C16 C15 1.391(5) . ?
C15 C14 1.375(5) . ?
C13 C14 1.396(5) . ?
C28 C27 1.504(5) . ?
C24 C23 1.506(5) . ?
C27 C26 1.519(5) . ?
C20 C19 1.493(6) . ?
C21 C22 1.520(5) . ?
C22 C23 1.527(5) . ?
C25 C26 1.521(5) . ?
C17 C18 1.505(5) . ?
C18 C19 1.514(6) . ?
Na4 O6 2.258(3) . ?
Na4 N3 2.423(3) 2_656 ?
Na4 N4 2.363(3) 2_656 ?
Na4 N4 2.428(3) . ?
O6 C56 1.444(4) . ?
O6 C53 1.442(4) . ?
C31 C30 1.410(4) . ?
C31 C32 1.381(4) . ?
C30 Na4 2.956(3) 2_656 ?
C30 C29 1.420(4) . ?
C30 N4 1.453(4) . ?
C35 C35 1.556(6) 2_656 ?
C35 C34 1.487(4) . ?
C35 C29 1.544(4) . ?
C34 C33 1.346(5) . ?
C56 C55 1.510(5) . ?
C33 C32 1.419(5) . ?
C53 C54 1.504(5) . ?
C54 C55 1.521(5) . ?
N2 Na2 2.407(3) 2_556 ?
N2 C2 1.449(4) . ?
C29 Na4 2.806(3) 2_656 ?
C29 N3 1.342(4) . ?
C2 Na2 2.811(3) 2_556 ?
N3 Na4 2.423(3) 2_656 ?
N3 C36 1.475(4) . ?
N3 Na3 2.310(3) . ?
C36 C38 1.532(5) . ?
C36 C37 1.495(4) . ?
N4 Na4 2.363(3) 2_656 ?
N4 C39 1.354(4) . ?
N4 Na3 2.624(3) . ?
C39 C40 1.427(5) . ?
C39 C44 1.433(5) . ?
C40 C41 1.370(5) . ?
C41 C42 1.390(6) . ?
C43 C42 1.381(5) . ?
C43 C44 1.385(5) . ?
Na3 Na4 3.4751(19) 2_656 ?
Na3 O5 2.312(3) . ?
Na3 O4 2.308(3) . ?
O5 C52 1.437(5) . ?
O5 C49 1.439(4) . ?
O4 C45 1.424(4) . ?
O4 C48 1.436(5) . ?
C45 C46 1.498(5) . ?
C52 C51 1.528(15) . ?
C52 C51A 1.50(2) . ?
C46 C47A 1.529(9) . ?
C46 C47 1.462(16) . ?
C49 C50 1.549(16) . ?
C49 C50A 1.473(18) . ?
C48 C47A 1.441(8) . ?
C48 C47 1.570(17) . ?
C50 C51 1.52(2) . ?
C50A C51A 1.54(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Na2 N2 118.35(10) . 2_556 ?
O3 Na2 N1 125.27(10) . . ?
O3 Na2 N2 114.74(10) . . ?
O3 Na2 N2 114.10(10) . 2_556 ?
N2 Na2 N1 70.42(9) . . ?
N2 Na2 N2 100.17(9) . 2_556 ?
N1 Na1 O1 118.95(10) . . ?
N1 Na1 N2 67.74(9) . . ?
O1 Na1 N2 126.28(9) . . ?
O2 Na1 N1 122.82(10) . . ?
O2 Na1 O1 97.53(10) . . ?
O2 Na1 N2 124.26(10) . . ?
Na1 N1 Na2 98.05(10) . . ?
C1 N1 Na2 93.06(19) . . ?
C1 N1 Na1 96.63(19) . . ?
C1 N1 C8 124.3(3) . . ?
C8 N1 Na2 114.94(19) . . ?
C8 N1 Na1 123.2(2) . . ?
C28 O3 Na2 131.95(19) . . ?
C25 O3 Na2 116.63(19) . . ?
C25 O3 C28 109.5(2) . . ?
C20 O1 Na1 117.2(2) . . ?
C17 O1 Na1 120.1(2) . . ?
C17 O1 C20 108.7(3) . . ?
C24 O2 Na1 118.4(2) . . ?
C24 O2 C21 105.7(3) . . ?
C21 O2 Na1 135.8(2) . . ?
C5 C6 C7 122.2(3) . . ?
C6 C7 C7 113.9(2) . 2_556 ?
C6 C7 C1 108.2(3) . . ?
C7 C7 C1 118.78(16) 2_556 . ?
C6 C5 C4 126.1(3) . . ?
N1 C1 C7 125.3(3) . . ?
N1 C1 C2 118.6(3) . . ?
C2 C1 C7 116.1(3) . . ?
C4 C3 Na2 144.3(2) . 2_556 ?
C4 C3 C2 130.9(3) . . ?
C2 C3 Na2 64.16(18) . 2_556 ?
N1 C8 C10 108.6(3) . . ?
C9 C8 N1 109.5(3) . . ?
C9 C8 C10 112.1(3) . . ?
C16 C11 C12 113.8(3) . . ?
N2 C11 C12 118.1(3) . . ?
N2 C11 C16 128.0(3) . . ?
C13 C12 C11 123.3(3) . . ?
C15 C16 C11 121.9(3) . . ?
C14 C15 C16 122.1(3) . . ?
C12 C13 C14 121.1(3) . . ?
C3 C4 C5 125.1(3) . . ?
O3 C28 C27 105.4(3) . . ?
O2 C24 C23 105.0(3) . . ?
C28 C27 C26 101.4(3) . . ?
O1 C20 C19 105.2(3) . . ?
O2 C21 C22 106.6(3) . . ?
C21 C22 C23 104.4(3) . . ?
O3 C25 C26 105.4(3) . . ?
C15 C14 C13 117.7(3) . . ?
C27 C26 C25 101.7(3) . . ?
O1 C17 C18 106.6(3) . . ?
C24 C23 C22 103.4(3) . . ?
C17 C18 C19 101.7(3) . . ?
O6 Na4 N3 129.43(10) . 2_656 ?
O6 Na4 N4 122.09(10) . 2_656 ?
O6 Na4 N4 106.51(10) . . ?
N3 Na4 N4 118.79(10) 2_656 . ?
N4 Na4 N3 70.99(9) 2_656 2_656 ?
N4 Na4 N4 101.54(10) 2_656 . ?
C56 O6 Na4 135.1(2) . . ?
C53 O6 Na4 110.04(19) . . ?
C53 O6 C56 109.3(2) . . ?
C32 C31 C30 130.5(3) . . ?
C31 C30 Na4 151.6(2) . 2_656 ?
C31 C30 C29 124.7(3) . . ?
C31 C30 N4 118.2(3) . . ?
C29 C30 Na4 69.92(18) . 2_656 ?
C29 C30 N4 116.9(3) . . ?
N4 C30 Na4 52.18(15) . 2_656 ?
C34 C35 C35 112.4(2) . 2_656 ?
C34 C35 C29 107.4(3) . . ?
C29 C35 C35 118.31(16) . 2_656 ?
C33 C34 C35 123.8(3) . . ?
O6 C56 C55 105.4(3) . . ?
C34 C33 C32 126.0(3) . . ?
C31 C32 C33 125.1(3) . . ?
O6 C53 C54 106.3(3) . . ?
C53 C54 C55 102.1(3) . . ?
C56 C55 C54 101.9(3) . . ?
C20 C19 C18 102.3(3) . . ?
Na2 N2 Na2 78.32(9) . 2_556 ?
Na2 N2 Na1 91.42(9) . . ?
Na2 N2 Na1 164.66(12) 2_556 . ?
C11 N2 Na2 118.6(2) . 2_556 ?
C11 N2 Na2 133.1(2) . . ?
C11 N2 Na1 76.72(17) . . ?
C11 N2 C2 121.4(3) . . ?
C2 N2 Na2 90.07(18) . 2_556 ?
C2 N2 Na2 100.30(18) . . ?
C2 N2 Na1 80.49(17) . . ?
C30 C29 Na4 81.69(18) . 2_656 ?
C30 C29 C35 117.2(3) . . ?
C35 C29 Na4 129.3(2) . 2_656 ?
N3 C29 Na4 59.67(16) . 2_656 ?
N3 C29 C30 118.7(3) . . ?
N3 C29 C35 124.1(3) . . ?
C1 C2 Na2 115.0(2) . 2_556 ?
C1 C2 N2 115.5(3) . . ?
C3 C2 Na2 88.96(19) . 2_556 ?
C3 C2 C1 124.4(3) . . ?
C3 C2 N2 119.7(3) . . ?
N2 C2 Na2 58.90(15) . 2_556 ?
C29 N3 Na4 91.76(18) . 2_656 ?
C29 N3 C36 122.9(3) . . ?
C29 N3 Na3 101.0(2) . . ?
C36 N3 Na4 113.30(19) . 2_656 ?
C36 N3 Na3 125.26(19) . . ?
Na3 N3 Na4 94.44(10) . 2_656 ?
N3 C36 C38 110.8(3) . . ?
N3 C36 C37 109.0(3) . . ?
C37 C36 C38 110.4(3) . . ?
Na4 N4 Na4 77.06(9) 2_656 . ?
Na4 N4 Na3 88.19(9) 2_656 . ?
Na4 N4 Na3 162.62(12) . . ?
C30 N4 Na4 98.75(19) . 2_656 ?
C30 N4 Na4 89.24(18) . . ?
C30 N4 Na3 83.93(17) . . ?
C39 N4 Na4 136.4(2) . 2_656 ?
C39 N4 Na4 120.2(2) . . ?
C39 N4 C30 119.6(3) . . ?
C39 N4 Na3 76.92(18) . . ?
N4 C39 C40 118.7(3) . . ?
N4 C39 C44 126.2(3) . . ?
C40 C39 C44 114.9(3) . . ?
C41 C40 C39 122.4(4) . . ?
C40 C41 C42 121.3(4) . . ?
C42 C43 C44 121.9(4) . . ?
C43 C42 C41 118.2(4) . . ?
C43 C44 C39 121.3(3) . . ?
N3 Na3 Na4 44.04(7) . 2_656 ?
N3 Na3 N4 68.21(9) . . ?
N3 Na3 O5 124.89(11) . . ?
N4 Na3 Na4 42.81(7) . 2_656 ?
O5 Na3 Na4 99.46(8) . 2_656 ?
O5 Na3 N4 116.63(10) . . ?
O4 Na3 Na4 152.86(8) . 2_656 ?
O4 Na3 N3 110.77(11) . . ?
O4 Na3 N4 128.08(10) . . ?
O4 Na3 O5 105.62(10) . . ?
C52 O5 Na3 112.8(2) . . ?
C52 O5 C49 109.2(3) . . ?
C49 O5 Na3 123.5(2) . . ?
C45 O4 Na3 122.6(2) . . ?
C45 O4 C48 108.2(3) . . ?
C48 O4 Na3 116.2(2) . . ?
O4 C45 C46 106.0(3) . . ?
O5 C52 C51 108.2(6) . . ?
O5 C52 C51A 103.3(7) . . ?
C45 C46 C47A 99.8(5) . . ?
C47 C46 C45 110.6(7) . . ?
O5 C49 C50 105.4(6) . . ?
O5 C49 C50A 107.4(8) . . ?
O4 C48 C47A 107.5(5) . . ?
O4 C48 C47 106.8(7) . . ?
C51 C50 C49 104.7(10) . . ?
C48 C47A C46 104.6(6) . . ?
C50 C51 C52 99.4(9) . . ?
C49 C50A C51A 97.3(12) . . ?
C52 C51A C50A 105.0(13) . . ?
C46 C47 C48 101.7(10) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
