# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1433037'
_audit_update_record             
;
2015-10-24 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;
_audit_creation_date             2015-09-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H88 N8 Na4'
_chemical_formula_sum            'C48 H88 N8 Na4'
_chemical_formula_weight         869.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 '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'
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'

_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 21/c'

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                   15.1838(8)
_cell_length_b                   10.7957(5)
_cell_length_c                   17.0882(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.129(5)
_cell_angle_gamma                90
_cell_volume                     2690.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7141
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      29.5538
_cell_measurement_theta_min      3.3066
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26046
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_min         3.313
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   37.00   87.00   1.0000   54.8500
omega____ theta____ kappa____ phi______ frames
    -       19.4192  179.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega  -39.00   75.00   1.0000   54.8500
omega____ theta____ kappa____ phi______ frames
    -       19.4192    0.0000  -90.0000 114

#__ type_ start__ end____ width___ exp.time_
  3 omega  -89.00  -42.00   1.0000   54.8500
omega____ theta____ kappa____ phi______ frames
    -      -20.2005  154.0000 -114.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega  -11.00   90.00   1.0000   54.8500
omega____ theta____ kappa____ phi______ frames
    -       19.4192   77.0000   60.0000 101

#__ type_ start__ end____ width___ exp.time_
  5 omega   -6.00   92.00   1.0000   54.8500
omega____ theta____ kappa____ phi______ frames
    -       19.4192   37.0000  -30.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega  -95.00  -40.00   1.0000   54.8500
omega____ theta____ kappa____ phi______ frames
    -      -20.2005  154.0000   65.0000 55
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0220691000
_diffrn_orient_matrix_UB_12      0.0433423000
_diffrn_orient_matrix_UB_13      -0.0303244000
_diffrn_orient_matrix_UB_21      -0.0040362000
_diffrn_orient_matrix_UB_22      -0.0460786000
_diffrn_orient_matrix_UB_23      -0.0303497000
_diffrn_orient_matrix_UB_31      -0.0431228000
_diffrn_orient_matrix_UB_32      -0.0178802000
_diffrn_orient_matrix_UB_33      0.0049085000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Oxford Diffraction Xcalibur E'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4827
_reflns_number_total             6829
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         6829
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.028
_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)+(0.0690P)²+1.1215P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1521
_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
 C1A-C2A
 1.39 with sigma of 0.01
 C3A-C2A
 1.44 with sigma of 0.01
 C3A-C4A
 1.34 with sigma of 0.01
 C4A-C5A
 1.5 with sigma of 0.01
 C5A-C6A = C6A-C7A = C6A-C8A = C6A-C9A
 1.535 with sigma of 0.01
 N1A-C1A
 1.33 with sigma of 0.01
 N1A-C5A
 1.48 with sigma of 0.01
 C5A-C7A = C5A-C9A = C5A-C8A
 2.5 with sigma of 0.01
 C1A-C5A
 2.3 with sigma of 0.01
 C7A-C8A = C8A-C9A = C9A-C7A
 2.47 with sigma of 0.01
3. Rigid bond restraints
 N1, C1, C2, C3, C4, C5, C6, C7, C8, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8
\\sim C9: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(N1) = Uanis(N1A)
Uanis(C1) = Uanis(C1A)
Uanis(C2) = Uanis(C2A)
Uanis(C3) = Uanis(C3A)
Uanis(C4) = Uanis(C4A)
Uanis(C5) = Uanis(C5A)
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
Uanis(C8) = Uanis(C8A)
Uanis(C9) = Uanis(C9A)
5. Others
 Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(H7A1)=Sof(H7A2)=Sof(H7A3)=
 Sof(C8A)=Sof(H8A1)=Sof(H8A2)=Sof(H8A3)=Sof(C9A)=Sof(H9A1)=Sof(H9A2)=Sof(H9A3)=
 1-FVAR(1)
 Sof(N1)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=
 Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C5(H5), C14(H14), C5A(H5A)
6.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B)
6.c Me refined with riding coordinates:
 C7A(H7A1,H7A2,H7A3), C8A(H8A1,H8A2,H8A3), C9A(H9A1,H9A2,H9A3)
6.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A)
6.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Na1 Na 0.36721(4) 1.06142(6) 0.53831(4) 0.02541(18) Uani 1 1 d . . . . .
Na2 Na 0.25254(4) 0.79623(6) 0.47604(4) 0.02262(17) Uani 1 1 d . . . . .
N2 N 0.41548(9) 0.85000(13) 0.51924(8) 0.0188(3) Uani 1 1 d . . . . .
N3 N 0.22096(10) 0.64441(15) 0.36595(9) 0.0278(3) Uani 1 1 d . . . . .
N4 N 0.13637(11) 0.65451(15) 0.50640(10) 0.0325(4) Uani 1 1 d . . . . .
N1 N 0.19416(14) 0.99333(17) 0.49005(13) 0.0256(4) Uani 0.904(3) 1 d . U P A 1
C1 C 0.20706(18) 1.0034(2) 0.57034(16) 0.0327(5) Uani 0.904(3) 1 d . U P A 1
H1 H 0.2117 0.9289 0.6008 0.039 Uiso 0.904(3) 1 calc R . P A 1
C2 C 0.21421(17) 1.1143(3) 0.61270(18) 0.0441(6) Uani 0.904(3) 1 d . U P A 1
H2 H 0.2080 1.1196 0.6664 0.053 Uiso 0.904(3) 1 calc R . P A 1
C3 C 0.23164(19) 1.2197(3) 0.56906(19) 0.0484(7) Uani 0.904(3) 1 d . U P A 1
H3 H 0.2575 1.2925 0.5976 0.058 Uiso 0.904(3) 1 calc R . P A 1
C4 C 0.21143(17) 1.2157(2) 0.4875(2) 0.0424(7) Uani 0.904(3) 1 d . U P A 1
H4 H 0.2326 1.2757 0.4564 0.051 Uiso 0.904(3) 1 calc R . P A 1
C5 C 0.15211(15) 1.1073(2) 0.44974(15) 0.0306(5) Uani 0.904(3) 1 d . U P A 1
H5 H 0.0926 1.1174 0.4634 0.037 Uiso 0.904(3) 1 calc R . P A 1
C6 C 0.12832(14) 1.1002(2) 0.35414(15) 0.0305(5) Uani 0.904(3) 1 d . U P A 1
C7 C 0.06521(18) 0.9898(2) 0.32521(17) 0.0419(6) Uani 0.904(3) 1 d . U P A 1
H7A H 0.0969 0.9135 0.3483 0.063 Uiso 0.904(3) 1 calc GR . P A 1
H7B H 0.0486 0.9854 0.2656 0.063 Uiso 0.904(3) 1 calc GR . P A 1
H7C H 0.0096 0.9996 0.3431 0.063 Uiso 0.904(3) 1 calc GR . P A 1
C8 C 0.21454(18) 1.0830(3) 0.32683(17) 0.0545(8) Uani 0.904(3) 1 d . U P A 1
H8A H 0.2429 1.0033 0.3468 0.082 Uiso 0.904(3) 1 calc GR . P A 1
H8B H 0.2578 1.1501 0.3489 0.082 Uiso 0.904(3) 1 calc GR . P A 1
H8C H 0.1986 1.0845 0.2672 0.082 Uiso 0.904(3) 1 calc GR . P A 1
C9 C 0.0794(2) 1.2177(3) 0.31850(19) 0.0573(8) Uani 0.904(3) 1 d . U P A 1
H9A H 0.0619 1.2126 0.2589 0.086 Uiso 0.904(3) 1 calc GR . P A 1
H9B H 0.1202 1.2887 0.3364 0.086 Uiso 0.904(3) 1 calc GR . P A 1
H9C H 0.0243 1.2280 0.3370 0.086 Uiso 0.904(3) 1 calc GR . P A 1
C10 C 0.42535(11) 0.86083(15) 0.44453(10) 0.0209(3) Uani 1 1 d . . . . .
H10 H 0.3855 0.9170 0.4087 0.025 Uiso 1 1 calc R . . . .
C11 C 0.48839(12) 0.79774(17) 0.41418(10) 0.0238(4) Uani 1 1 d . . . . .
H11 H 0.5059 0.8253 0.3679 0.029 Uiso 1 1 calc R . . . .
C12 C 0.52499(12) 0.68747(17) 0.45827(11) 0.0277(4) Uani 1 1 d . . . . .
H12 H 0.5512 0.6242 0.4333 0.033 Uiso 1 1 calc R . . . .
C13 C 0.52141(12) 0.67550(17) 0.53552(11) 0.0261(4) Uani 1 1 d . . . . .
H13 H 0.5343 0.5990 0.5639 0.031 Uiso 1 1 calc R . . . .
C14 C 0.49590(10) 0.78949(15) 0.57477(9) 0.0183(3) Uani 1 1 d . . . . .
H14 H 0.5482 0.8487 0.5816 0.022 Uiso 1 1 calc R . . . .
C15 C 0.48425(11) 0.76832(16) 0.66076(10) 0.0213(3) Uani 1 1 d . . . . .
C16 C 0.46240(15) 0.88990(19) 0.69649(11) 0.0350(5) Uani 1 1 d . . . . .
H16A H 0.4014 0.9185 0.6655 0.053 Uiso 1 1 calc GR . . . .
H16B H 0.5082 0.9522 0.6934 0.053 Uiso 1 1 calc GR . . . .
H16C H 0.4635 0.8772 0.7535 0.053 Uiso 1 1 calc GR . . . .
C17 C 0.40758(12) 0.67572(19) 0.65844(11) 0.0301(4) Uani 1 1 d . . . . .
H17A H 0.4030 0.6618 0.7138 0.045 Uiso 1 1 calc GR . . . .
H17B H 0.4212 0.5972 0.6355 0.045 Uiso 1 1 calc GR . . . .
H17C H 0.3493 0.7087 0.6245 0.045 Uiso 1 1 calc GR . . . .
C18 C 0.57530(13) 0.7181(2) 0.71583(11) 0.0378(5) Uani 1 1 d . . . . .
H18A H 0.5722 0.7151 0.7723 0.057 Uiso 1 1 calc GR . . . .
H18B H 0.6256 0.7727 0.7122 0.057 Uiso 1 1 calc GR . . . .
H18C H 0.5861 0.6346 0.6980 0.057 Uiso 1 1 calc GR . . . .
C19 C 0.29464(14) 0.5529(2) 0.38867(15) 0.0413(5) Uani 1 1 d . . . . .
H19A H 0.3010 0.5242 0.4444 0.062 Uiso 1 1 calc GR . . . .
H19B H 0.3523 0.5907 0.3857 0.062 Uiso 1 1 calc GR . . . .
H19C H 0.2800 0.4824 0.3512 0.062 Uiso 1 1 calc GR . . . .
C20 C 0.21533(18) 0.6924(2) 0.28458(13) 0.0485(6) Uani 1 1 d . . . . .
H20A H 0.2739 0.7306 0.2847 0.073 Uiso 1 1 calc GR . . . .
H20B H 0.1664 0.7545 0.2694 0.073 Uiso 1 1 calc GR . . . .
H20C H 0.2019 0.6243 0.2452 0.073 Uiso 1 1 calc GR . . . .
C21 C 0.13257(13) 0.58922(19) 0.36540(13) 0.0346(5) Uani 1 1 d . . . . .
H21A H 0.1221 0.5152 0.3298 0.042 Uiso 1 1 calc R . . . .
H21B H 0.0833 0.6494 0.3415 0.042 Uiso 1 1 calc R . . . .
C22 C 0.12581(13) 0.55183(18) 0.44874(13) 0.0354(5) Uani 1 1 d . . . . .
H22A H 0.0654 0.5124 0.4427 0.042 Uiso 1 1 calc R . . . .
H22B H 0.1736 0.4891 0.4716 0.042 Uiso 1 1 calc R . . . .
C23 C 0.15425(17) 0.6050(3) 0.58863(15) 0.0554(7) Uani 1 1 d . . . . .
H23A H 0.1035 0.5509 0.5918 0.083 Uiso 1 1 calc GR . . . .
H23B H 0.1598 0.6735 0.6274 0.083 Uiso 1 1 calc GR . . . .
H23C H 0.2114 0.5574 0.6020 0.083 Uiso 1 1 calc GR . . . .
C24 C 0.05315(15) 0.7311(2) 0.48727(17) 0.0494(6) Uani 1 1 d . . . . .
H24A H 0.0404 0.7621 0.4313 0.074 Uiso 1 1 calc GR . . . .
H24B H 0.0622 0.8013 0.5251 0.074 Uiso 1 1 calc GR . . . .
H24C H 0.0013 0.6812 0.4926 0.074 Uiso 1 1 calc GR . . . .
N1A N 0.2031(16) 1.0116(17) 0.4683(12) 0.0256(4) Uani 0.096(3) 1 d D . P A 2
C1A C 0.202(2) 1.031(2) 0.5454(11) 0.0327(5) Uani 0.096(3) 1 d D . P A 2
H1A H 0.1988 0.9644 0.5811 0.039 Uiso 0.096(3) 1 calc R . P A 2
C2A C 0.2066(18) 1.154(2) 0.5699(17) 0.0441(6) Uani 0.096(3) 1 d D . P A 2
H2A H 0.1866 1.1798 0.6153 0.053 Uiso 0.096(3) 1 calc R . P A 2
C3A C 0.243(2) 1.242(2) 0.5231(17) 0.0484(7) Uani 0.096(3) 1 d D . P A 2
H3A H 0.2663 1.3198 0.5445 0.058 Uiso 0.096(3) 1 calc R . P A 2
C4A C 0.2411(14) 1.2063(18) 0.4476(15) 0.0424(7) Uani 0.096(3) 1 d D . P A 2
H4A H 0.2827 1.2289 0.4175 0.051 Uiso 0.096(3) 1 calc R . P A 2
C5A C 0.1574(12) 1.1216(16) 0.4207(9) 0.0306(5) Uani 0.096(3) 1 d D . P A 2
H5A H 0.0995 1.1513 0.4316 0.037 Uiso 0.096(3) 1 calc R . P A 2
C6A C 0.1535(11) 1.0950(13) 0.3334(9) 0.0305(5) Uani 0.096(3) 1 d D . P A 2
C7A C 0.0899(14) 0.9889(17) 0.2968(13) 0.0419(6) Uani 0.096(3) 1 d D . P A 2
H7A1 H 0.0905 0.9763 0.2402 0.063 Uiso 0.096(3) 1 calc R . P A 2
H7A2 H 0.0275 1.0087 0.2985 0.063 Uiso 0.096(3) 1 calc R . P A 2
H7A3 H 0.1107 0.9132 0.3281 0.063 Uiso 0.096(3) 1 calc R . P A 2
C8A C 0.2502(12) 1.058(2) 0.3284(14) 0.0545(8) Uani 0.096(3) 1 d D . P A 2
H8A1 H 0.2480 1.0401 0.2716 0.082 Uiso 0.096(3) 1 calc R . P A 2
H8A2 H 0.2705 0.9833 0.3615 0.082 Uiso 0.096(3) 1 calc R . P A 2
H8A3 H 0.2932 1.1254 0.3489 0.082 Uiso 0.096(3) 1 calc R . P A 2
C9A C 0.1262(17) 1.2096(16) 0.2798(12) 0.0573(8) Uani 0.096(3) 1 d D . P A 2
H9A1 H 0.1244 1.1888 0.2235 0.086 Uiso 0.096(3) 1 calc R . P A 2
H9A2 H 0.1713 1.2755 0.2997 0.086 Uiso 0.096(3) 1 calc R . P A 2
H9A3 H 0.0656 1.2379 0.2817 0.086 Uiso 0.096(3) 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
Na1 N2 2.4465(15) . ?
Na1 N1 2.631(2) . ?
Na1 C1 2.710(3) . ?
Na1 C3 2.834(3) . ?
Na1 C4 2.825(2) . ?
Na1 C10 2.9703(18) . ?
Na1 C11 2.6056(18) 3_676 ?
Na1 N1A 2.50(2) . ?
Na1 C1A 2.56(3) . ?
Na1 C2A 2.82(2) . ?
Na1 C3A 2.67(3) . ?
Na1 C4A 2.62(2) . ?
Na2 N2 2.4472(14) . ?
Na2 N3 2.4402(17) . ?
Na2 N4 2.4959(16) . ?
Na2 N1 2.343(2) . ?
Na2 C1 2.948(3) . ?
Na2 C10 2.9064(17) . ?
Na2 N1A 2.435(17) . ?
Na2 C1A 2.98(2) . ?
N2 C10 1.331(2) . ?
N2 C14 1.475(2) . ?
N3 C19 1.462(3) . ?
N3 C20 1.464(3) . ?
N3 C21 1.466(2) . ?
N4 C22 1.462(3) . ?
N4 C23 1.456(3) . ?
N4 C24 1.469(3) . ?
N1 C1 1.335(3) . ?
N1 C5 1.467(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.425(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.341(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.508(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.574(3) . ?
C6 C7 1.523(3) . ?
C6 C8 1.519(3) . ?
C6 C9 1.510(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 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.387(2) . ?
C11 Na1 2.6055(18) 3_676 ?
C11 H11 0.9500 . ?
C11 C12 1.436(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.342(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.503(2) . ?
C14 H14 1.0000 . ?
C14 C15 1.545(2) . ?
C15 C16 1.523(3) . ?
C15 C17 1.527(2) . ?
C15 C18 1.539(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.511(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N1A C1A 1.338(10) . ?
N1A C5A 1.497(10) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.396(10) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.438(10) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.339(10) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.529(10) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.504(9) . ?
C6A C7A 1.516(9) . ?
C6A C8A 1.547(9) . ?
C6A C9A 1.527(9) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 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 Na1 N1 90.44(6) . . ?
N2 Na1 C1 97.47(7) . . ?
N2 Na1 C3 147.88(8) . . ?
N2 Na1 C4 139.93(7) . . ?
N2 Na1 C10 26.24(4) . . ?
N2 Na1 C11 109.19(6) . 3_676 ?
N2 Na1 N1A 91.8(4) . . ?
N2 Na1 C1A 102.6(5) . . ?
N2 Na1 C2A 131.6(5) . . ?
N2 Na1 C3A 153.6(6) . . ?
N2 Na1 C4A 132.4(5) . . ?
N1 Na1 C1 28.91(7) . . ?
N1 Na1 C3 60.86(7) . . ?
N1 Na1 C4 52.43(7) . . ?
N1 Na1 C10 92.74(6) . . ?
C1 Na1 C3 50.46(9) . . ?
C1 Na1 C4 58.44(8) . . ?
C1 Na1 C10 110.99(7) . . ?
C3 Na1 C10 151.58(7) . . ?
C4 Na1 C3 27.42(8) . . ?
C4 Na1 C10 127.81(8) . . ?
C11 Na1 N1 160.30(6) 3_676 . ?
C11 Na1 C1 142.80(7) 3_676 . ?
C11 Na1 C3 100.49(7) 3_676 . ?
C11 Na1 C4 108.18(7) 3_676 . ?
C11 Na1 C10 104.07(5) 3_676 . ?
C11 Na1 C2A 115.5(5) 3_676 . ?
C11 Na1 C3A 96.7(6) 3_676 . ?
C11 Na1 C4A 104.4(4) 3_676 . ?
N1A Na1 C10 89.5(4) . . ?
N1A Na1 C11 156.0(4) . 3_676 ?
N1A Na1 C1A 30.6(3) . . ?
N1A Na1 C2A 51.0(5) . . ?
N1A Na1 C3A 61.8(7) . . ?
N1A Na1 C4A 51.6(5) . . ?
C1A Na1 C10 111.8(5) . . ?
C1A Na1 C11 144.1(5) . 3_676 ?
C1A Na1 C2A 29.5(3) . . ?
C1A Na1 C3A 54.9(6) . . ?
C1A Na1 C4A 62.8(6) . . ?
C2A Na1 C10 139.8(5) . . ?
C3A Na1 C10 141.8(6) . . ?
C3A Na1 C2A 30.2(3) . . ?
C4A Na1 C10 113.2(6) . . ?
C4A Na1 C2A 51.2(7) . . ?
C4A Na1 C3A 29.3(3) . . ?
N2 Na2 Na1 46.53(4) . . ?
N2 Na2 N4 142.79(6) . . ?
N2 Na2 C1 91.48(6) . . ?
N2 Na2 C10 27.10(4) . . ?
N2 Na2 C1A 91.6(6) . . ?
N3 Na2 Na1 142.05(5) . . ?
N3 Na2 N2 110.95(5) . . ?
N3 Na2 N4 75.51(6) . . ?
N3 Na2 C1 154.85(7) . . ?
N3 Na2 C10 90.71(5) . . ?
N3 Na2 C1A 149.2(4) . . ?
N4 Na2 Na1 142.10(5) . . ?
N4 Na2 C1 93.73(7) . . ?
N4 Na2 C10 155.80(6) . . ?
N4 Na2 C1A 99.4(5) . . ?
N1 Na2 Na1 51.13(5) . . ?
N1 Na2 N2 97.66(6) . . ?
N1 Na2 N3 133.62(7) . . ?
N1 Na2 N4 103.08(7) . . ?
N1 Na2 C1 26.18(7) . . ?
N1 Na2 C10 100.82(6) . . ?
C1 Na2 Na1 50.30(5) . . ?
C10 Na2 Na1 55.95(4) . . ?
C10 Na2 C1 106.25(6) . . ?
C10 Na2 C1A 102.4(6) . . ?
N1A Na2 Na1 47.9(6) . . ?
N1A Na2 N2 93.5(6) . . ?
N1A Na2 N3 127.4(5) . . ?
N1A Na2 N4 111.8(5) . . ?
N1A Na2 C10 92.4(5) . . ?
N1A Na2 C1A 26.2(3) . . ?
C1A Na2 Na1 47.2(6) . . ?
Na1 N2 Na2 86.92(5) . . ?
C10 N2 Na1 99.41(10) . . ?
C10 N2 Na2 96.04(10) . . ?
C10 N2 C14 111.24(13) . . ?
C14 N2 Na1 123.56(10) . . ?
C14 N2 Na2 132.53(10) . . ?
C19 N3 Na2 106.10(12) . . ?
C19 N3 C20 109.27(17) . . ?
C19 N3 C21 111.01(16) . . ?
C20 N3 Na2 116.22(13) . . ?
C20 N3 C21 109.02(16) . . ?
C21 N3 Na2 105.15(11) . . ?
C22 N4 Na2 106.03(11) . . ?
C22 N4 C24 110.52(17) . . ?
C23 N4 Na2 118.18(13) . . ?
C23 N4 C22 109.16(18) . . ?
C23 N4 C24 109.84(18) . . ?
C24 N4 Na2 102.85(12) . . ?
Na2 N1 Na1 84.98(6) . . ?
C1 N1 Na1 78.85(14) . . ?
C1 N1 Na2 103.12(15) . . ?
C1 N1 C5 109.56(19) . . ?
C5 N1 Na1 100.33(12) . . ?
C5 N1 Na2 147.31(15) . . ?
Na1 C1 Na2 72.87(6) . . ?
Na1 C1 H1 111.9 . . ?
Na2 C1 H1 70.4 . . ?
N1 C1 Na1 72.24(13) . . ?
N1 C1 Na2 50.70(11) . . ?
N1 C1 H1 117.5 . . ?
N1 C1 C2 125.0(2) . . ?
C2 C1 Na1 87.77(16) . . ?
C2 C1 Na2 160.60(19) . . ?
C2 C1 H1 117.5 . . ?
Na1 C2 H2 135.9 . . ?
C1 C2 Na1 64.65(14) . . ?
C1 C2 H2 122.7 . . ?
C1 C2 C3 114.5(2) . . ?
C3 C2 Na1 69.60(14) . . ?
C3 C2 H2 122.7 . . ?
Na1 C3 H3 112.1 . . ?
C2 C3 Na1 82.29(14) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 Na1 75.90(15) . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
Na1 C4 H4 100.9 . . ?
C3 C4 Na1 76.69(14) . . ?
C3 C4 H4 123.0 . . ?
C3 C4 C5 114.0(2) . . ?
C5 C4 Na1 91.36(13) . . ?
C5 C4 H4 123.0 . . ?
N1 C5 C4 108.62(18) . . ?
N1 C5 H5 106.6 . . ?
N1 C5 C6 113.03(18) . . ?
C4 C5 H5 106.6 . . ?
C4 C5 C6 114.8(2) . . ?
C6 C5 H5 106.6 . . ?
C7 C6 C5 108.49(19) . . ?
C8 C6 C5 110.86(17) . . ?
C8 C6 C7 108.8(2) . . ?
C9 C6 C5 108.9(2) . . ?
C9 C6 C7 109.36(19) . . ?
C9 C6 C8 110.4(2) . . ?
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 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Na1 C10 H10 69.6 . . ?
Na2 C10 Na1 69.88(4) . . ?
Na2 C10 H10 80.0 . . ?
N2 C10 Na1 54.35(9) . . ?
N2 C10 Na2 56.86(8) . . ?
N2 C10 H10 117.0 . . ?
N2 C10 C11 126.06(15) . . ?
C11 C10 Na1 154.01(12) . . ?
C11 C10 Na2 134.72(12) . . ?
C11 C10 H10 117.0 . . ?
Na1 C11 H11 70.7 3_676 . ?
C10 C11 Na1 101.85(11) . 3_676 ?
C10 C11 H11 122.7 . . ?
C10 C11 C12 114.68(15) . . ?
C12 C11 Na1 98.68(11) . 3_676 ?
C12 C11 H11 122.7 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.71(16) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 121.8 . . ?
C12 C13 C14 116.48(16) . . ?
C14 C13 H13 121.8 . . ?
N2 C14 C13 110.22(13) . . ?
N2 C14 H14 106.3 . . ?
N2 C14 C15 112.61(12) . . ?
C13 C14 H14 106.3 . . ?
C13 C14 C15 114.53(14) . . ?
C15 C14 H14 106.3 . . ?
C16 C15 C14 110.43(14) . . ?
C16 C15 C17 108.99(15) . . ?
C16 C15 C18 108.50(16) . . ?
C17 C15 C14 111.11(14) . . ?
C17 C15 C18 109.53(15) . . ?
C18 C15 C14 108.24(13) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 108.8 . . ?
N3 C21 H21B 108.8 . . ?
N3 C21 C22 113.85(15) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
N4 C22 C21 114.16(16) . . ?
N4 C22 H22A 108.7 . . ?
N4 C22 H22B 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Na2 N1A Na1 85.9(6) . . ?
C1A N1A Na1 77.2(17) . . ?
C1A N1A Na2 100.4(11) . . ?
C1A N1A C5A 106.4(9) . . ?
C5A N1A Na1 109.8(13) . . ?
C5A N1A Na2 151.2(13) . . ?
Na1 C1A Na2 74.3(6) . . ?
Na1 C1A H1A 110.9 . . ?
Na2 C1A H1A 71.5 . . ?
N1A C1A Na1 72.3(16) . . ?
N1A C1A Na2 53.4(9) . . ?
N1A C1A H1A 122.3 . . ?
N1A C1A C2A 115.4(17) . . ?
C2A C1A Na1 85.7(16) . . ?
C2A C1A Na2 159.2(19) . . ?
C2A C1A H1A 122.3 . . ?
Na1 C2A H2A 138.4 . . ?
C1A C2A Na1 64.8(15) . . ?
C1A C2A H2A 121.5 . . ?
C1A C2A C3A 117(2) . . ?
C3A C2A Na1 69.1(14) . . ?
C3A C2A H2A 121.5 . . ?
Na1 C3A H3A 115.3 . . ?
C2A C3A Na1 80.7(15) . . ?
C2A C3A H3A 121.9 . . ?
C4A C3A Na1 73.1(14) . . ?
C4A C3A C2A 116(2) . . ?
C4A C3A H3A 121.9 . . ?
Na1 C4A H4A 89.2 . . ?
C3A C4A Na1 77.6(15) . . ?
C3A C4A H4A 127.7 . . ?
C3A C4A C5A 105(2) . . ?
C5A C4A Na1 103.3(12) . . ?
C5A C4A H4A 127.7 . . ?
N1A C5A C4A 95.1(15) . . ?
N1A C5A H5A 116.9 . . ?
N1A C5A C6A 105.7(12) . . ?
C4A C5A H5A 116.9 . . ?
C6A C5A C4A 102.3(13) . . ?
C6A C5A H5A 116.9 . . ?
C5A C6A C7A 113.5(8) . . ?
C5A C6A C8A 109.2(8) . . ?
C5A C6A C9A 111.7(8) . . ?
C7A C6A C8A 106.5(8) . . ?
C7A C6A C9A 109.2(8) . . ?
C9A C6A C8A 106.3(8) . . ?
C6A C7A H7A1 109.5 . . ?
C6A C7A H7A2 109.5 . . ?
C6A C7A H7A3 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C6A C8A H8A1 109.5 . . ?
C6A C8A H8A2 109.5 . . ?
C6A C8A H8A3 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C6A C9A H9A1 109.5 . . ?
C6A C9A H9A2 109.5 . . ?
C6A C9A H9A3 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 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
Na1 N2 C10 Na2 -87.87(6) . . . . ?
Na1 N2 C10 C11 147.79(15) . . . . ?
Na1 N2 C14 C13 -165.24(10) . . . . ?
Na1 N2 C14 C15 65.51(16) . . . . ?
Na1 N1 C1 Na2 -82.10(8) . . . . ?
Na1 N1 C1 C2 74.1(2) . . . . ?
Na1 N1 C5 C4 -26.5(2) . . . . ?
Na1 N1 C5 C6 102.12(16) . . . . ?
Na1 C1 C2 C3 50.2(2) . . . . ?
Na1 C2 C3 C4 68.9(2) . . . . ?
Na1 C3 C4 C5 85.48(18) . . . . ?
Na1 C4 C5 N1 24.17(18) . . . . ?
Na1 C4 C5 C6 -103.47(16) . . . . ?
Na1 C10 C11 Na1 -4.4(3) . . . 3_676 ?
Na1 C10 C11 C12 101.0(3) . . . . ?
Na1 C11 C12 C13 85.88(17) 3_676 . . . ?
Na1 N1A C1A Na2 -83.3(8) . . . . ?
Na1 N1A C1A C2A 76(2) . . . . ?
Na1 N1A C5A C4A -2.7(14) . . . . ?
Na1 N1A C5A C6A 101.6(11) . . . . ?
Na1 C1A C2A C3A 47(2) . . . . ?
Na1 C2A C3A C4A 66(2) . . . . ?
Na1 C3A C4A C5A 100.8(14) . . . . ?
Na1 C4A C5A N1A 2.5(13) . . . . ?
Na1 C4A C5A C6A -104.9(11) . . . . ?
Na2 N2 C10 Na1 87.87(6) . . . . ?
Na2 N2 C10 C11 -124.34(16) . . . . ?
Na2 N2 C14 C13 73.35(17) . . . . ?
Na2 N2 C14 C15 -55.90(19) . . . . ?
Na2 N3 C21 C22 -46.95(18) . . . . ?
Na2 N4 C22 C21 -35.97(18) . . . . ?
Na2 N1 C1 Na1 82.10(8) . . . . ?
Na2 N1 C1 C2 156.2(2) . . . . ?
Na2 N1 C5 C4 -123.4(3) . . . . ?
Na2 N1 C5 C6 5.3(4) . . . . ?
Na2 C1 C2 Na1 3.7(5) . . . . ?
Na2 C1 C2 C3 53.9(7) . . . . ?
Na2 C10 C11 Na1 -162.36(10) . . . 3_676 ?
Na2 C10 C11 C12 -56.9(2) . . . . ?
Na2 N1A C1A Na1 83.3(8) . . . . ?
Na2 N1A C1A C2A 159(2) . . . . ?
Na2 N1A C5A C4A -123(3) . . . . ?
Na2 N1A C5A C6A -18(3) . . . . ?
Na2 C1A C2A Na1 -15(4) . . . . ?
Na2 C1A C2A C3A 32(6) . . . . ?
N2 C10 C11 Na1 -85.70(17) . . . 3_676 ?
N2 C10 C11 C12 19.7(2) . . . . ?
N2 C14 C15 C16 -55.35(18) . . . . ?
N2 C14 C15 C17 65.72(18) . . . . ?
N2 C14 C15 C18 -173.99(15) . . . . ?
N3 C21 C22 N4 60.8(2) . . . . ?
N1 C1 C2 Na1 -66.4(2) . . . . ?
N1 C1 C2 C3 -16.2(4) . . . . ?
N1 C5 C6 C7 57.0(2) . . . . ?
N1 C5 C6 C8 -62.4(3) . . . . ?
N1 C5 C6 C9 175.9(2) . . . . ?
C1 N1 C5 C4 55.2(3) . . . . ?
C1 N1 C5 C6 -176.16(19) . . . . ?
C1 C2 C3 Na1 -47.8(2) . . . . ?
C1 C2 C3 C4 21.1(4) . . . . ?
C2 C3 C4 Na1 -72.4(2) . . . . ?
C2 C3 C4 C5 13.1(3) . . . . ?
C3 C4 C5 N1 -51.8(3) . . . . ?
C3 C4 C5 C6 -179.5(2) . . . . ?
C4 C5 C6 C7 -177.64(19) . . . . ?
C4 C5 C6 C8 62.9(3) . . . . ?
C4 C5 C6 C9 -58.7(3) . . . . ?
C5 N1 C1 Na1 -97.12(15) . . . . ?
C5 N1 C1 Na2 -179.2(2) . . . . ?
C5 N1 C1 C2 -23.0(3) . . . . ?
C10 N2 C14 C13 -47.31(18) . . . . ?
C10 N2 C14 C15 -176.56(14) . . . . ?
C10 C11 C12 C13 -21.5(2) . . . . ?
C11 C12 C13 C14 -11.5(2) . . . . ?
C12 C13 C14 N2 46.6(2) . . . . ?
C12 C13 C14 C15 174.81(15) . . . . ?
C13 C14 C15 C16 177.67(15) . . . . ?
C13 C14 C15 C17 -61.26(18) . . . . ?
C13 C14 C15 C18 59.03(19) . . . . ?
C14 N2 C10 Na1 -131.73(14) . . . . ?
C14 N2 C10 Na2 140.40(14) . . . . ?
C14 N2 C10 C11 16.1(2) . . . . ?
C19 N3 C21 C22 67.4(2) . . . . ?
C20 N3 C21 C22 -172.22(17) . . . . ?
C23 N4 C22 C21 -164.29(17) . . . . ?
C24 N4 C22 C21 74.8(2) . . . . ?
N1A C1A C2A Na1 -68(2) . . . . ?
N1A C1A C2A C3A -21(4) . . . . ?
N1A C5A C6A C7A 67.5(16) . . . . ?
N1A C5A C6A C8A -51.1(16) . . . . ?
N1A C5A C6A C9A -168.5(15) . . . . ?
C1A N1A C5A C4A 79(2) . . . . ?
C1A N1A C5A C6A -176.4(19) . . . . ?
C1A C2A C3A Na1 -45(2) . . . . ?
C1A C2A C3A C4A 21(4) . . . . ?
C2A C3A C4A Na1 -70(2) . . . . ?
C2A C3A C4A C5A 31(3) . . . . ?
C3A C4A C5A N1A -77.9(19) . . . . ?
C3A C4A C5A C6A 174.7(17) . . . . ?
C4A C5A C6A C7A 166.6(14) . . . . ?
C4A C5A C6A C8A 47.9(15) . . . . ?
C4A C5A C6A C9A -69.4(15) . . . . ?
C5A N1A C1A Na1 -107.2(16) . . . . ?
C5A N1A C1A Na2 170(2) . . . . ?
C5A N1A C1A C2A -31(3) . . . . ?

_olex2_submission_original_sample_id RMSO4
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-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_5
_database_code_depnum_ccdc_archive 'CCDC 1433038'
_audit_update_record             
;
2015-10-24 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;
_audit_creation_date             2015-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C36 H74 N8 Na2'
_chemical_formula_sum            'C36 H74 N8 Na2'
_chemical_formula_weight         665.02
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Na 0.03665 0.02467 4.76260 3.17360 1.26740 1.11280 3.28500 8.84220 0.31360
129.42400 0.675999999046
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.9788(9)
_cell_length_b                   13.1357(10)
_cell_length_c                   16.5894(15)
_cell_angle_alpha                90
_cell_angle_beta                 104.163(9)
_cell_angle_gamma                90
_cell_volume                     2108.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4503
_cell_measurement_temperature    123.3
_cell_measurement_theta_max      27.8602
_cell_measurement_theta_min      2.9628
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.0474
_exptl_crystal_description       fragment
_exptl_crystal_F_000             736.3194
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15209
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.97
_diffrn_ambient_temperature      123.3
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.9697
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -100.00   16.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.5801  -37.0000  170.0000 116

#__ type_ start__ end____ width___ exp.time_
  2 omega  -96.00   18.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.5801  -37.0000  -60.0000 114

#__ type_ start__ end____ width___ exp.time_
  3 omega -109.00  -32.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.5801  179.0000    0.0000 77

#__ type_ start__ end____ width___ exp.time_
  4 omega  -98.00  -73.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.5801  -77.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega  -64.00   55.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.5801   37.0000  -30.0000 119
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0412397000
_diffrn_orient_matrix_UB_12      0.0159546000
_diffrn_orient_matrix_UB_13      0.0185742000
_diffrn_orient_matrix_UB_21      0.0594018000
_diffrn_orient_matrix_UB_22      0.0143683000
_diffrn_orient_matrix_UB_23      0.0193656000
_diffrn_orient_matrix_UB_31      -0.0119070000
_diffrn_orient_matrix_UB_32      0.0163750000
_diffrn_orient_matrix_UB_33      -0.0350252000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Oxford Diffraction Xcalibur E'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -8
_reflns_number_gt                3204
_reflns_number_total             4446
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.7546
_refine_diff_density_min         -0.3000
_refine_diff_density_rms         0.0684
_refine_ls_d_res_high            0.7833
_refine_ls_d_res_low             6.8590
_refine_ls_goodness_of_fit_ref   1.0471
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     215
_refine_ls_number_reflns         4446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.0471
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+1.0361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1428
_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:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12b,H12a), C13(H13a,H13b), C15(H15a,H15b), C16(H16a,H16b)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5)
2.d Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10c,H10a,H10b),
 C11(H11a,H11b,H11c), C14(H14a,H14b,H14c), C17(H17a,H17b,H17c), C18(H18a,H18b,
 H18c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
Na1 Na -0.05236(7) -0.11906(5) 0.49464(4) 0.0278(2) Uani 1.000000 .
N1 N -0.02101(18) 0.00658(13) 0.60440(10) 0.0354(4) Uani 1.000000 .
N2 N -0.31998(18) -0.14228(15) 0.45051(12) 0.0440(5) Uani 1.000000 .
N3 N -0.11084(18) -0.29051(12) 0.42176(11) 0.0374(4) Uani 1.000000 .
N4 N 0.13330(17) -0.25392(13) 0.56450(10) 0.0338(4) Uani 1.000000 .
C1 C -0.1409(2) 0.05747(15) 0.60511(12) 0.0347(5) Uani 1.000000 .
H1 H -0.2027(2) 0.06895(15) 0.55243(12) 0.0416(6) Uiso 1.000000 R
C2 C -0.1814(2) 0.09291(15) 0.67122(12) 0.0329(5) Uani 1.000000 .
H2 H -0.2643(2) 0.13143(15) 0.66222(12) 0.0395(5) Uiso 1.000000 R
C3 C -0.1002(2) 0.07393(15) 0.75927(12) 0.0315(4) Uani 1.000000 .
H3 H -0.0843(2) 0.14132(15) 0.78807(12) 0.0378(5) Uiso 1.000000 R
C4 C 0.03871(19) 0.03287(14) 0.75450(12) 0.0292(4) Uani 1.000000 .
H4 H 0.11017(19) 0.02889(14) 0.80417(12) 0.0351(5) Uiso 1.000000 R
C5 C 0.0657(2) 0.00175(14) 0.68315(12) 0.0309(4) Uani 1.000000 .
H5 H 0.1545(2) -0.02689(14) 0.68722(12) 0.0371(5) Uiso 1.000000 R
C6 C -0.1769(2) 0.00458(19) 0.80984(13) 0.0425(5) Uani 1.000000 .
C7 C -0.2024(3) -0.1001(2) 0.77057(16) 0.0558(7) Uani 1.000000 .
H7a H -0.2450(16) -0.1440(4) 0.8051(6) 0.0837(10) Uiso 1.000000 GR
H7b H -0.2643(14) -0.0942(3) 0.7150(5) 0.0837(10) Uiso 1.000000 GR
H7c H -0.1143(3) -0.1299(6) 0.7663(10) 0.0837(10) Uiso 1.000000 GR
C8 C -0.3137(3) 0.0549(3) 0.81228(17) 0.0652(8) Uani 1.000000 .
H8a H -0.3761(8) 0.0535(14) 0.7566(3) 0.0978(12) Uiso 1.000000 GR
H8b H -0.3559(10) 0.0179(9) 0.8510(10) 0.0978(12) Uiso 1.000000 GR
H8c H -0.2969(4) 0.1257(5) 0.8308(12) 0.0978(12) Uiso 1.000000 GR
C9 C -0.0892(3) -0.0045(2) 0.89913(14) 0.0610(8) Uani 1.000000 .
H9a H -0.1405(8) -0.0427(12) 0.9325(3) 0.0915(11) Uiso 1.000000 GR
H9b H -0.0029(9) -0.0403(13) 0.89925(19) 0.0915(11) Uiso 1.000000 GR
H9c H -0.0679(16) 0.0637(2) 0.9228(4) 0.0915(11) Uiso 1.000000 GR
C10 C -0.3532(3) -0.1687(2) 0.52880(17) 0.0610(7) Uani 1.000000 .
H10c H -0.3401(19) -0.1089(4) 0.5652(5) 0.0915(11) Uiso 1.000000 GR
H10a H -0.4496(6) -0.1912(14) 0.5178(2) 0.0915(11) Uiso 1.000000 GR
H10b H -0.2923(13) -0.2237(10) 0.5559(6) 0.0915(11) Uiso 1.000000 GR
C11 C -0.4006(2) -0.0528(2) 0.41534(17) 0.0579(7) Uani 1.000000 .
H11a H -0.4993(3) -0.0692(4) 0.4030(10) 0.0869(10) Uiso 1.000000 GR
H11b H -0.3807(14) 0.0033(5) 0.4554(5) 0.0869(10) Uiso 1.000000 GR
H11c H -0.3757(13) -0.0326(8) 0.3640(6) 0.0869(10) Uiso 1.000000 GR
C12 C -0.3514(3) -0.2232(2) 0.38848(17) 0.0569(7) Uani 1.000000 .
H12b H -0.4484(3) -0.2451(2) 0.38193(17) 0.0683(8) Uiso 1.000000 R
H12a H -0.3428(3) -0.1959(2) 0.33434(17) 0.0683(8) Uiso 1.000000 R
C13 C -0.2589(2) -0.31367(18) 0.41046(18) 0.0562(7) Uani 1.000000 .
H13a H -0.2863(2) -0.36530(18) 0.36599(18) 0.0674(8) Uiso 1.000000 R
H13b H -0.2728(2) -0.34385(18) 0.46249(18) 0.0674(8) Uiso 1.000000 R
C14 C -0.0778(3) -0.27672(18) 0.34161(14) 0.0500(6) Uani 1.000000 .
H14a H 0.0209(4) -0.2617(13) 0.35036(15) 0.0749(9) Uiso 1.000000 GR
H14b H -0.1000(17) -0.3392(5) 0.3087(4) 0.0749(9) Uiso 1.000000 GR
H14c H -0.1321(13) -0.2201(8) 0.3119(5) 0.0749(9) Uiso 1.000000 GR
C15 C -0.0265(2) -0.37165(15) 0.46825(14) 0.0416(5) Uani 1.000000 .
H15a H -0.0694(2) -0.39506(15) 0.51286(14) 0.0499(6) Uiso 1.000000 R
H15b H -0.0257(2) -0.42991(15) 0.43051(14) 0.0499(6) Uiso 1.000000 R
C16 C 0.1208(2) -0.33981(16) 0.50673(14) 0.0412(5) Uani 1.000000 .
H16a H 0.1655(2) -0.32121(16) 0.46170(14) 0.0495(6) Uiso 1.000000 R
H16b H 0.1715(2) -0.39872(16) 0.53677(14) 0.0495(6) Uiso 1.000000 R
C17 C 0.0840(2) -0.27935(18) 0.63790(14) 0.0464(6) Uani 1.000000 .
H17a H -0.0154(4) -0.2932(12) 0.62133(19) 0.0696(9) Uiso 1.000000 GR
H17b H 0.1328(12) -0.3398(8) 0.6647(6) 0.0696(9) Uiso 1.000000 GR
H17c H 0.1016(15) -0.2221(5) 0.6769(5) 0.0696(9) Uiso 1.000000 GR
C18 C 0.2781(2) -0.22392(19) 0.59155(15) 0.0483(6) Uani 1.000000 .
H18a H 0.2865(3) -0.1645(8) 0.6282(8) 0.0724(9) Uiso 1.000000 GR
H18b H 0.3323(3) -0.2804(5) 0.6217(9) 0.0724(9) Uiso 1.000000 GR
H18c H 0.3130(5) -0.2066(12) 0.54291(16) 0.0724(9) Uiso 1.000000 GR


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
Na1 Na1 3.2888(14) 3_556 ?
Na1 N1 2.4510(17) 3_556 ?
Na1 N1 2.4204(18) . ?
Na1 N2 2.6084(19) . ?
Na1 N3 2.5552(18) . ?
Na1 N4 2.6196(18) . ?
N1 C1 1.373(3) . ?
N1 C5 1.381(3) . ?
N2 C10 1.459(3) . ?
N2 C11 1.462(3) . ?
N2 C12 1.459(3) . ?
N3 C13 1.475(3) . ?
N3 C14 1.457(3) . ?
N3 C15 1.457(3) . ?
N4 C16 1.466(3) . ?
N4 C17 1.459(3) . ?
N4 C18 1.459(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.341(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.508(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.507(3) . ?
C3 C6 1.560(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.340(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.517(4) . ?
C6 C8 1.526(3) . ?
C6 C9 1.530(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 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C10 H10c 0.9800 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C12 H12b 0.9900 . ?
C12 H12a 0.9900 . ?
C12 C13 1.494(4) . ?
C13 H13a 0.9900 . ?
C13 H13b 0.9900 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C15 H15a 0.9900 . ?
C15 H15b 0.9900 . ?
C15 C16 1.511(3) . ?
C16 H16a 0.9900 . ?
C16 H16b 0.9900 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 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 Na1 N1 109.61(7) . 3_556 ?
N2 Na1 N1 103.05(6) . . ?
N3 Na1 N1 106.57(6) . 3_556 ?
N3 Na1 N1 158.35(6) . . ?
N3 Na1 N2 70.40(6) . . ?
N4 Na1 N1 114.16(6) . 3_556 ?
N4 Na1 N1 100.43(6) . . ?
N4 Na1 N2 127.57(6) . . ?
N4 Na1 N3 70.63(6) . . ?
C1 N1 Na1 96.67(12) . 3_556 ?
C1 N1 Na1 112.70(13) . . ?
C5 N1 Na1 116.19(12) . 3_556 ?
C5 N1 Na1 128.04(13) . . ?
C5 N1 C1 111.09(16) . . ?
C10 N2 Na1 102.60(14) . . ?
C11 N2 Na1 116.31(14) . . ?
C11 N2 C10 108.89(19) . . ?
C12 N2 Na1 108.16(13) . . ?
C12 N2 C10 113.5(2) . . ?
C12 N2 C11 107.57(19) . . ?
C13 N3 Na1 110.34(13) . . ?
C14 N3 Na1 104.23(12) . . ?
C14 N3 C13 110.66(19) . . ?
C15 N3 Na1 111.03(12) . . ?
C15 N3 C13 110.33(17) . . ?
C15 N3 C14 110.11(18) . . ?
C16 N4 Na1 107.06(12) . . ?
C17 N4 Na1 100.24(13) . . ?
C17 N4 C16 112.16(17) . . ?
C18 N4 Na1 119.58(13) . . ?
C18 N4 C16 109.19(17) . . ?
C18 N4 C17 108.41(17) . . ?
H1 C1 N1 116.09(11) . . ?
C2 C1 N1 127.81(18) . . ?
C2 C1 H1 116.09(12) . . ?
H2 C2 C1 118.76(12) . . ?
C3 C2 C1 122.48(18) . . ?
C3 C2 H2 118.76(11) . . ?
H3 C3 C2 107.54(11) . . ?
C4 C3 C2 106.93(16) . . ?
C4 C3 H3 107.54(10) . . ?
C6 C3 C2 113.57(17) . . ?
C6 C3 H3 107.54(11) . . ?
C6 C3 C4 113.43(17) . . ?
H4 C4 C3 118.61(10) . . ?
C5 C4 C3 122.78(17) . . ?
C5 C4 H4 118.61(12) . . ?
C4 C5 N1 127.37(18) . . ?
H5 C5 N1 116.31(11) . . ?
H5 C5 C4 116.31(12) . . ?
C7 C6 C3 110.59(17) . . ?
C8 C6 C3 108.7(2) . . ?
C8 C6 C7 110.3(2) . . ?
C9 C6 C3 109.08(19) . . ?
C9 C6 C7 110.0(2) . . ?
C9 C6 C8 108.15(19) . . ?
H7a C7 C6 109.5 . . ?
H7b C7 C6 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 C6 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H8a C8 C6 109.5 . . ?
H8b C8 C6 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C6 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H9a C9 C6 109.5 . . ?
H9b C9 C6 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C6 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10c C10 N2 109.5 . . ?
H10a C10 N2 109.5 . . ?
H10a C10 H10c 109.5 . . ?
H10b C10 N2 109.5 . . ?
H10b C10 H10c 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H11a C11 N2 109.5 . . ?
H11b C11 N2 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 N2 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H12b C12 N2 108.94(12) . . ?
H12a C12 N2 108.94(14) . . ?
H12a C12 H12b 107.7 . . ?
C13 C12 N2 113.2(2) . . ?
C13 C12 H12b 108.94(13) . . ?
C13 C12 H12a 108.94(16) . . ?
C12 C13 N3 113.99(19) . . ?
H13a C13 N3 108.75(12) . . ?
H13a C13 C12 108.75(13) . . ?
H13b C13 N3 108.75(13) . . ?
H13b C13 C12 108.75(16) . . ?
H13b C13 H13a 107.6 . . ?
H14a C14 N3 109.5 . . ?
H14b C14 N3 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 N3 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H15a C15 N3 108.89(12) . . ?
H15b C15 N3 108.89(11) . . ?
H15b C15 H15a 107.7 . . ?
C16 C15 N3 113.41(17) . . ?
C16 C15 H15a 108.89(12) . . ?
C16 C15 H15b 108.89(12) . . ?
C15 C16 N4 114.07(17) . . ?
H16a C16 N4 108.74(11) . . ?
H16a C16 C15 108.74(12) . . ?
H16b C16 N4 108.74(11) . . ?
H16b C16 C15 108.74(11) . . ?
H16b C16 H16a 107.6 . . ?
H17a C17 N4 109.5 . . ?
H17b C17 N4 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 N4 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H18a C18 N4 109.5 . . ?
H18b C18 N4 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 N4 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?

_olex2_submission_original_sample_id RMSO3
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-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_6
_database_code_depnum_ccdc_archive 'CCDC 1433039'
_audit_update_record             
;
2015-10-24 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;
_audit_creation_date             2015-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        RMSO5
_chemical_formula_moiety         'C30 H60 K2 N6'
_chemical_formula_sum            'C30 H60 K2 N6'
_chemical_formula_weight         583.04
_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'
K K 0.2009 0.2494 '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           15
_space_group_name_H-M_alt        C2/c

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

_cell_length_a                   22.6958(10)
_cell_length_b                   8.9464(5)
_cell_length_c                   18.0264(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.489(4)
_cell_angle_gamma                90
_cell_volume                     3649.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5103
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      29.4527
_cell_measurement_theta_min      3.2822
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18020
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         3.289
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    9.00   92.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4192   37.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00   90.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4192   77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega  -72.00  -22.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2005  118.0000  -45.0000 50

#__ type_ start__ end____ width___ exp.time_
  4 omega   -6.00   92.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4192   37.0000  120.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00   82.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4192  179.0000  150.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega  -51.00   49.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4192  -77.0000 -180.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0104744000
_diffrn_orient_matrix_UB_12      0.0073089000
_diffrn_orient_matrix_UB_13      -0.0380084000
_diffrn_orient_matrix_UB_21      -0.0284829000
_diffrn_orient_matrix_UB_22      0.0183620000
_diffrn_orient_matrix_UB_23      0.0108674000
_diffrn_orient_matrix_UB_31      0.0077854000
_diffrn_orient_matrix_UB_32      0.0766607000
_diffrn_orient_matrix_UB_33      0.0009503000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3325
_reflns_number_total             4611
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4611
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0374P)²+3.2419P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1134
_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
 C6-C7 = C6-C8 = C6-C9 = C21-C22 = C21-C23 = C21-C24
 1.53 with sigma of 0.01
 N4-C16
 1.34 with sigma of 0.01
 N4-C20
 1.48 with sigma of 0.01
3. Rigid bond restraints
 N1, C1, C2, C3, C4, C5, C6, C7, C8, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N4, C16, C17, C18, C19, C20, C21, C22, C23, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8
\\sim C9: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.02
N4 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim
C23 \\sim C24: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.02
Uanis(C1) = Uanis(C16)
Uanis(C6) = Uanis(C21)
Uanis(N1) = Uanis(N4)
Uanis(C2) = Uanis(C17)
5. Others
 Sof(N4)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=
 Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 1-FVAR(1)
 Sof(N1)=Sof(C1)=Sof(H7)=Sof(C2)=Sof(H8)=Sof(C3)=Sof(H9)=Sof(C4)=Sof(H10)=
 Sof(C5)=Sof(H11)=Sof(C6)=Sof(C7)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C8)=
 Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C9)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C5(H11), C18(H18), C19(H19), C20(H20)
6.b Secondary CH2 refined with riding coordinates:
 C12(H3A,H3B), C13(H4A,H4B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H7), C2(H8), C3(H9), C4(H10), C16(H16), C17(H17)
6.d Idealised Me refined as rotating group:
 C10(H1A,H1B,H1C), C7(H13A,H13B,H13C), C8(H14A,H14B,H14C), C9(H15A,H15B,H15C),
 C11(H2A,H2B,H2C), C14(H5A,H5B,H5C), C15(H6A,H6B,H6C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_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
K1 K 0.19400(2) 0.82903(5) 0.08023(2) 0.03312(12) Uani 1 1 d . . . . .
N1 N 0.31281(15) 0.6850(2) 0.07255(11) 0.0247(5) Uani 0.877(3) 1 d . U P A 1
C1 C 0.27687(12) 0.5740(3) 0.08645(15) 0.0292(5) Uani 0.877(3) 1 d . U P A 1
H7 H 0.2627 0.5137 0.0455 0.035 Uiso 0.877(3) 1 calc R . P A 1
C10 C 0.11541(10) 0.8404(3) 0.23265(12) 0.0516(6) Uani 1 1 d . . . . .
H1A H 0.0851 0.8526 0.2681 0.077 Uiso 1 1 calc GR . . . .
H1B H 0.1441 0.9221 0.2391 0.077 Uiso 1 1 calc GR . . . .
H1C H 0.1357 0.7446 0.2416 0.077 Uiso 1 1 calc GR . . . .
N2 N 0.08756(7) 0.84329(19) 0.15681(9) 0.0380(4) Uani 1 1 d . . . . .
C2 C 0.25820(11) 0.5383(3) 0.15516(14) 0.0369(6) Uani 0.877(3) 1 d . U P A 1
H8 H 0.2405 0.4448 0.1649 0.044 Uiso 0.877(3) 1 calc R . P A 1
N3 N 0.12959(7) 1.10383(18) 0.06799(9) 0.0363(4) Uani 1 1 d . . . . .
C3 C 0.26726(11) 0.6513(4) 0.21056(15) 0.0358(6) Uani 0.877(3) 1 d . U P A 1
H9 H 0.2458 0.6493 0.2537 0.043 Uiso 0.877(3) 1 calc R . P A 1
N4 N 0.3106(14) 0.711(2) 0.0576(11) 0.0247(5) Uani 0.123(3) 1 d D U P A 2
C4 C 0.30640(12) 0.7603(3) 0.20100(12) 0.0320(5) Uani 0.877(3) 1 d . U P A 1
H10 H 0.3082 0.8480 0.2308 0.038 Uiso 0.877(3) 1 calc R . P A 1
C5 C 0.34732(9) 0.7357(2) 0.14023(11) 0.0273(5) Uani 0.877(3) 1 d . U P A 1
H11 H 0.3741 0.6513 0.1568 0.033 Uiso 0.877(3) 1 calc R . P A 1
C6 C 0.38734(15) 0.8698(3) 0.12528(17) 0.0378(8) Uani 0.877(3) 1 d D U P A 1
C7 C 0.42702(13) 0.9025(4) 0.19618(16) 0.0540(8) Uani 0.877(3) 1 d D U P A 1
H13A H 0.4026 0.9355 0.2356 0.081 Uiso 0.877(3) 1 calc GR . P A 1
H13B H 0.4553 0.9813 0.1861 0.081 Uiso 0.877(3) 1 calc GR . P A 1
H13C H 0.4485 0.8116 0.2122 0.081 Uiso 0.877(3) 1 calc GR . P A 1
C8 C 0.4265(3) 0.8302(7) 0.0631(2) 0.0564(12) Uani 0.877(3) 1 d D U P A 1
H14A H 0.4483 0.7380 0.0760 0.085 Uiso 0.877(3) 1 calc GR . P A 1
H14B H 0.4545 0.9117 0.0567 0.085 Uiso 0.877(3) 1 calc GR . P A 1
H14C H 0.4018 0.8154 0.0166 0.085 Uiso 0.877(3) 1 calc GR . P A 1
C9 C 0.35026(13) 1.0082(3) 0.10331(16) 0.0542(7) Uani 0.877(3) 1 d D U P A 1
H15A H 0.3261 0.9884 0.0569 0.081 Uiso 0.877(3) 1 calc GR . P A 1
H15B H 0.3765 1.0931 0.0962 0.081 Uiso 0.877(3) 1 calc GR . P A 1
H15C H 0.3244 1.0317 0.1428 0.081 Uiso 0.877(3) 1 calc GR . P A 1
C11 C 0.04749(10) 0.7166(3) 0.14607(13) 0.0543(6) Uani 1 1 d . . . . .
H2A H 0.0290 0.7178 0.0951 0.082 Uiso 1 1 calc GR . . . .
H2B H 0.0168 0.7233 0.1813 0.082 Uiso 1 1 calc GR . . . .
H2C H 0.0697 0.6234 0.1546 0.082 Uiso 1 1 calc GR . . . .
C12 C 0.05497(9) 0.9820(3) 0.14157(14) 0.0506(6) Uani 1 1 d . . . . .
H3A H 0.0300 1.0017 0.1831 0.061 Uiso 1 1 calc R . . . .
H3B H 0.0283 0.9685 0.0959 0.061 Uiso 1 1 calc R . . . .
C13 C 0.09338(10) 1.1158(3) 0.13160(13) 0.0485(6) Uani 1 1 d . . . . .
H4A H 0.0680 1.2055 0.1250 0.058 Uiso 1 1 calc R . . . .
H4B H 0.1198 1.1301 0.1774 0.058 Uiso 1 1 calc R . . . .
C14 C 0.17166(11) 1.2269(3) 0.07081(14) 0.0547(6) Uani 1 1 d . . . . .
H5A H 0.1978 1.2199 0.1166 0.082 Uiso 1 1 calc GR . . . .
H5B H 0.1502 1.3220 0.0700 0.082 Uiso 1 1 calc GR . . . .
H5C H 0.1953 1.2214 0.0277 0.082 Uiso 1 1 calc GR . . . .
C15 C 0.09432(10) 1.1081(3) -0.00334(12) 0.0483(6) Uani 1 1 d . . . . .
H6A H 0.1206 1.1056 -0.0440 0.072 Uiso 1 1 calc GR . . . .
H6B H 0.0708 1.2001 -0.0066 0.072 Uiso 1 1 calc GR . . . .
H6C H 0.0679 1.0213 -0.0073 0.072 Uiso 1 1 calc GR . . . .
C16 C 0.2887(11) 0.605(3) 0.1000(12) 0.0292(5) Uani 0.123(3) 1 d D U P A 2
H16 H 0.2849 0.5107 0.0756 0.035 Uiso 0.123(3) 1 calc R . P A 2
C17 C 0.2696(9) 0.601(3) 0.1751(14) 0.0369(6) Uani 0.123(3) 1 d . U P A 2
H17 H 0.2560 0.5153 0.1997 0.044 Uiso 0.123(3) 1 calc R . P A 2
C18 C 0.2743(10) 0.736(3) 0.2033(11) 0.037(4) Uani 0.123(3) 1 d . U P A 2
H18 H 0.2593 0.7486 0.2536 0.044 Uiso 0.123(3) 1 calc R . P A 2
C19 C 0.2987(7) 0.856(2) 0.1764(10) 0.039(3) Uani 0.123(3) 1 d . U P A 2
H19 H 0.3056 0.9472 0.2081 0.046 Uiso 0.123(3) 1 calc R . P A 2
C20 C 0.3313(7) 0.8365(18) 0.1063(8) 0.033(3) Uani 0.123(3) 1 d D U P A 2
H20 H 0.3203 0.9276 0.0761 0.040 Uiso 0.123(3) 1 calc R . P A 2
C21 C 0.3986(14) 0.8449(19) 0.1184(12) 0.0378(8) Uani 0.123(3) 1 d D U P A 2
C22 C 0.4190(9) 0.985(2) 0.1620(13) 0.053(4) Uani 0.123(3) 1 d D U P A 2
H22A H 0.4024 1.0740 0.1364 0.080 Uiso 0.123(3) 1 calc GR . P A 2
H22B H 0.4623 0.9908 0.1652 0.080 Uiso 0.123(3) 1 calc GR . P A 2
H22C H 0.4055 0.9803 0.2122 0.080 Uiso 0.123(3) 1 calc GR . P A 2
C23 C 0.425(2) 0.856(5) 0.0435(18) 0.050(6) Uani 0.123(3) 1 d D U P A 2
H23A H 0.4109 0.9468 0.0177 0.074 Uiso 0.123(3) 1 calc GR . P A 2
H23B H 0.4136 0.7683 0.0132 0.074 Uiso 0.123(3) 1 calc GR . P A 2
H23C H 0.4685 0.8597 0.0516 0.074 Uiso 0.123(3) 1 calc GR . P A 2
C24 C 0.4221(7) 0.7103(18) 0.1647(9) 0.039(4) Uani 0.123(3) 1 d D U P A 2
H24A H 0.4041 0.7094 0.2124 0.058 Uiso 0.123(3) 1 calc GR . P A 2
H24B H 0.4651 0.7179 0.1736 0.058 Uiso 0.123(3) 1 calc GR . P A 2
H24C H 0.4119 0.6178 0.1376 0.058 Uiso 0.123(3) 1 calc GR . 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
K1 N1 2.749(2) 7_565 ?
K1 N1 3.001(4) . ?
K1 C1 2.953(3) . ?
K1 N2 2.8775(16) . ?
K1 N3 2.8600(17) . ?
K1 N4 2.504(19) 7_565 ?
K1 N4 2.91(3) . ?
K1 C16 2.94(3) . ?
K1 C17 3.09(2) . ?
K1 C18 2.88(2) . ?
K1 C19 2.841(16) . ?
K1 C20 3.115(15) . ?
N1 K1 2.749(2) 7_565 ?
N1 C1 1.322(3) . ?
N1 C5 1.469(3) . ?
C1 K1 3.245(3) 7_565 ?
C1 H7 0.9500 . ?
C1 C2 1.378(4) . ?
C10 H1A 0.9800 . ?
C10 H1B 0.9800 . ?
C10 H1C 0.9800 . ?
C10 N2 1.461(3) . ?
N2 C11 1.457(3) . ?
N2 C12 1.459(3) . ?
C2 H8 0.9500 . ?
C2 C3 1.425(4) . ?
N3 C13 1.466(3) . ?
N3 C14 1.455(3) . ?
N3 C15 1.461(3) . ?
C3 H9 0.9500 . ?
C3 C4 1.339(4) . ?
N4 K1 2.504(19) 7_565 ?
N4 C16 1.340(10) . ?
N4 C20 1.479(10) . ?
C4 H10 0.9500 . ?
C4 C5 1.507(3) . ?
C5 H11 1.0000 . ?
C5 C6 1.541(4) . ?
C6 C7 1.533(4) . ?
C6 C8 1.526(4) . ?
C6 C9 1.532(4) . ?
C7 H13A 0.9800 . ?
C7 H13B 0.9800 . ?
C7 H13C 0.9800 . ?
C8 H14A 0.9800 . ?
C8 H14B 0.9800 . ?
C8 H14C 0.9800 . ?
C9 H15A 0.9800 . ?
C9 H15B 0.9800 . ?
C9 H15C 0.9800 . ?
C11 H2A 0.9800 . ?
C11 H2B 0.9800 . ?
C11 H2C 0.9800 . ?
C12 H3A 0.9900 . ?
C12 H3B 0.9900 . ?
C12 C13 1.500(3) . ?
C13 H4A 0.9900 . ?
C13 H4B 0.9900 . ?
C14 H5A 0.9800 . ?
C14 H5B 0.9800 . ?
C14 H5C 0.9800 . ?
C15 H6A 0.9800 . ?
C15 H6B 0.9800 . ?
C15 H6C 0.9800 . ?
C16 K1 3.36(2) 7_565 ?
C16 H16 0.9500 . ?
C16 C17 1.45(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.31(3) . ?
C18 H18 1.0000 . ?
C18 C19 1.32(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.52(2) . ?
C20 H20 1.0000 . ?
C20 C21 1.53(3) . ?
C21 C22 1.533(10) . ?
C21 C23 1.525(10) . ?
C21 C24 1.536(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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 K1 N1 85.09(8) 7_565 . ?
N1 K1 C1 89.33(8) 7_565 . ?
N1 K1 N2 119.94(8) 7_565 . ?
N1 K1 N3 88.49(7) 7_565 . ?
C1 K1 N1 25.63(6) . . ?
N2 K1 N1 146.33(5) . . ?
N2 K1 C1 124.90(6) . . ?
N2 K1 N4 153.0(4) . . ?
N2 K1 C16 127.2(5) . . ?
N2 K1 C17 102.4(4) . . ?
N2 K1 C18 98.5(5) . . ?
N2 K1 C20 142.6(3) . . ?
N3 K1 N1 145.19(5) . . ?
N3 K1 C1 170.80(6) . . ?
N3 K1 N2 63.62(5) . . ?
N3 K1 N4 140.1(4) . . ?
N3 K1 C16 163.7(4) . . ?
N3 K1 C17 150.2(5) . . ?
N3 K1 C18 126.6(4) . . ?
N3 K1 C20 119.5(3) . . ?
N4 K1 N2 120.7(7) 7_565 . ?
N4 K1 N3 93.7(6) 7_565 . ?
N4 K1 N4 77.1(8) 7_565 . ?
N4 K1 C16 89.8(8) 7_565 . ?
N4 K1 C16 26.5(3) . . ?
N4 K1 C17 115.6(8) 7_565 . ?
N4 K1 C17 50.7(6) . . ?
N4 K1 C18 134.2(8) 7_565 . ?
N4 K1 C19 125.8(8) 7_565 . ?
N4 K1 C20 28.2(2) . . ?
N4 K1 C20 96.7(8) 7_565 . ?
C16 K1 C17 27.7(6) . . ?
C16 K1 C20 44.3(5) . . ?
C17 K1 C20 55.0(5) . . ?
C18 K1 N4 58.4(6) . . ?
C18 K1 C16 45.4(6) . . ?
C18 K1 C17 25.1(6) . . ?
C18 K1 C20 47.6(6) . . ?
C19 K1 N2 113.4(3) . . ?
C19 K1 N3 111.8(4) . . ?
C19 K1 N4 52.4(5) . . ?
C19 K1 C16 54.2(5) . . ?
C19 K1 C17 47.0(6) . . ?
C19 K1 C18 26.6(6) . . ?
C19 K1 C20 29.2(4) . . ?
K1 N1 K1 94.91(8) 7_565 . ?
C1 N1 K1 99.69(16) . 7_565 ?
C1 N1 K1 75.2(2) . . ?
C1 N1 C5 111.79(18) . . ?
C5 N1 K1 104.59(17) . . ?
C5 N1 K1 146.17(19) . 7_565 ?
K1 C1 K1 86.20(7) . 7_565 ?
K1 C1 H7 103.5 . . ?
K1 C1 H7 60.9 7_565 . ?
N1 C1 K1 56.64(13) . 7_565 ?
N1 C1 K1 79.22(19) . . ?
N1 C1 H7 117.2 . . ?
N1 C1 C2 125.6(2) . . ?
C2 C1 K1 88.49(17) . . ?
C2 C1 K1 173.64(19) . 7_565 ?
C2 C1 H7 117.2 . . ?
K1 C10 H1A 166.1 . . ?
K1 C10 H1B 74.4 . . ?
K1 C10 H1C 80.7 . . ?
H1A C10 H1B 109.5 . . ?
H1A C10 H1C 109.5 . . ?
H1B C10 H1C 109.5 . . ?
N2 C10 K1 57.25(10) . . ?
N2 C10 H1A 109.5 . . ?
N2 C10 H1B 109.5 . . ?
N2 C10 H1C 109.5 . . ?
C10 N2 K1 97.47(12) . . ?
C11 N2 K1 116.13(13) . . ?
C11 N2 C10 109.32(17) . . ?
C11 N2 C12 109.54(17) . . ?
C12 N2 K1 112.30(12) . . ?
C12 N2 C10 111.53(18) . . ?
K1 C2 H8 127.1 . . ?
C1 C2 K1 66.24(15) . . ?
C1 C2 H8 122.3 . . ?
C1 C2 C3 115.3(2) . . ?
C3 C2 K1 75.94(14) . . ?
C3 C2 H8 122.3 . . ?
C13 N3 K1 108.46(12) . . ?
C14 N3 K1 108.51(13) . . ?
C14 N3 C13 108.90(18) . . ?
C14 N3 C15 108.90(17) . . ?
C15 N3 K1 109.38(12) . . ?
C15 N3 C13 112.61(17) . . ?
K1 C3 H9 109.9 . . ?
C2 C3 K1 78.43(14) . . ?
C2 C3 H9 120.4 . . ?
C4 C3 K1 81.67(15) . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H9 120.4 . . ?
K1 N4 K1 102.9(8) 7_565 . ?
C16 N4 K1 78.2(18) . . ?
C16 N4 K1 118.4(13) . 7_565 ?
C16 N4 C20 108.3(17) . . ?
C20 N4 K1 133.2(14) . 7_565 ?
C20 N4 K1 83.8(14) . . ?
K1 C4 H10 102.6 . . ?
C3 C4 K1 74.50(15) . . ?
C3 C4 H10 121.9 . . ?
C3 C4 C5 116.1(2) . . ?
C5 C4 K1 92.09(12) . . ?
C5 C4 H10 121.9 . . ?
N1 C5 C4 109.3(2) . . ?
N1 C5 H11 106.7 . . ?
N1 C5 C6 112.21(19) . . ?
C4 C5 H11 106.7 . . ?
C4 C5 C6 114.8(2) . . ?
C6 C5 H11 106.7 . . ?
C7 C6 C5 108.6(2) . . ?
C8 C6 C5 109.4(3) . . ?
C8 C6 C7 108.6(3) . . ?
C8 C6 C9 109.7(3) . . ?
C9 C6 C5 110.8(2) . . ?
C9 C6 C7 109.6(2) . . ?
C6 C7 H13A 109.5 . . ?
C6 C7 H13B 109.5 . . ?
C6 C7 H13C 109.5 . . ?
H13A C7 H13B 109.5 . . ?
H13A C7 H13C 109.5 . . ?
H13B C7 H13C 109.5 . . ?
C6 C8 H14A 109.5 . . ?
C6 C8 H14B 109.5 . . ?
C6 C8 H14C 109.5 . . ?
H14A C8 H14B 109.5 . . ?
H14A C8 H14C 109.5 . . ?
H14B C8 H14C 109.5 . . ?
C6 C9 H15A 109.5 . . ?
C6 C9 H15B 109.5 . . ?
C6 C9 H15C 109.5 . . ?
H15A C9 H15B 109.5 . . ?
H15A C9 H15C 109.5 . . ?
H15B C9 H15C 109.5 . . ?
N2 C11 H2A 109.5 . . ?
N2 C11 H2B 109.5 . . ?
N2 C11 H2C 109.5 . . ?
H2A C11 H2B 109.5 . . ?
H2A C11 H2C 109.5 . . ?
H2B C11 H2C 109.5 . . ?
N2 C12 H3A 108.7 . . ?
N2 C12 H3B 108.7 . . ?
N2 C12 C13 114.22(17) . . ?
H3A C12 H3B 107.6 . . ?
C13 C12 H3A 108.7 . . ?
C13 C12 H3B 108.7 . . ?
N3 C13 C12 113.71(18) . . ?
N3 C13 H4A 108.8 . . ?
N3 C13 H4B 108.8 . . ?
C12 C13 H4A 108.8 . . ?
C12 C13 H4B 108.8 . . ?
H4A C13 H4B 107.7 . . ?
N3 C14 H5A 109.5 . . ?
N3 C14 H5B 109.5 . . ?
N3 C14 H5C 109.5 . . ?
H5A C14 H5B 109.5 . . ?
H5A C14 H5C 109.5 . . ?
H5B C14 H5C 109.5 . . ?
N3 C15 H6A 109.5 . . ?
N3 C15 H6B 109.5 . . ?
N3 C15 H6C 109.5 . . ?
H6A C15 H6B 109.5 . . ?
H6A C15 H6C 109.5 . . ?
H6B C15 H6C 109.5 . . ?
K1 C16 K1 84.4(5) . 7_565 ?
K1 C16 H16 120.5 . . ?
K1 C16 H16 73.8 7_565 . ?
N4 C16 K1 75.3(18) . . ?
N4 C16 K1 41.0(9) . 7_565 ?
N4 C16 H16 112.9 . . ?
N4 C16 C17 134(2) . . ?
C17 C16 K1 166.3(17) . 7_565 ?
C17 C16 K1 81.9(14) . . ?
C17 C16 H16 112.9 . . ?
K1 C17 H17 127.2 . . ?
C16 C17 K1 70.3(13) . . ?
C16 C17 H17 125.7 . . ?
C18 C17 K1 68.3(12) . . ?
C18 C17 C16 108.5(18) . . ?
C18 C17 H17 125.7 . . ?
K1 C18 H18 115.4 . . ?
C17 C18 K1 86.6(12) . . ?
C17 C18 H18 115.4 . . ?
C17 C18 C19 129(2) . . ?
C19 C18 K1 75.0(12) . . ?
C19 C18 H18 115.4 . . ?
K1 C19 H19 120.3 . . ?
C18 C19 K1 78.4(11) . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 117.2(16) . . ?
C20 C19 K1 85.5(9) . . ?
C20 C19 H19 120.3 . . ?
K1 C20 H20 74.5 . . ?
N4 C20 K1 68.1(14) . . ?
N4 C20 C19 115.3(16) . . ?
N4 C20 H20 104.0 . . ?
N4 C20 C21 112.9(17) . . ?
C19 C20 K1 65.4(8) . . ?
C19 C20 H20 104.0 . . ?
C19 C20 C21 114.8(14) . . ?
C21 C20 K1 178.4(11) . . ?
C21 C20 H20 104.0 . . ?
C20 C21 C22 111.8(19) . . ?
C20 C21 C24 109.8(18) . . ?
C22 C21 C24 106.6(17) . . ?
C23 C21 C20 110(2) . . ?
C23 C21 C22 106(3) . . ?
C23 C21 C24 113(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
K1 N1 C1 K1 92.55(10) . . . 7_565 ?
K1 N1 C1 K1 -92.55(10) 7_565 . . . ?
K1 N1 C1 C2 -80.2(3) . . . . ?
K1 N1 C1 C2 -172.8(3) 7_565 . . . ?
K1 N1 C5 C4 30.58(19) . . . . ?
K1 N1 C5 C4 153.8(3) 7_565 . . . ?
K1 N1 C5 C6 -97.87(19) . . . . ?
K1 N1 C5 C6 25.3(4) 7_565 . . . ?
K1 C1 C2 C3 -59.9(2) . . . . ?
K1 C10 N2 C11 121.11(17) . . . . ?
K1 C10 N2 C12 -117.60(15) . . . . ?
K1 N2 C12 C13 -34.5(2) . . . . ?
K1 C2 C3 C4 -73.5(2) . . . . ?
K1 N3 C13 C12 -52.9(2) . . . . ?
K1 C3 C4 C5 -84.62(19) . . . . ?
K1 N4 C16 K1 -98.4(17) 7_565 . . . ?
K1 N4 C16 K1 98.4(17) . . . 7_565 ?
K1 N4 C16 C17 -63(3) . . . . ?
K1 N4 C16 C17 -161(2) 7_565 . . . ?
K1 N4 C20 K1 102(2) 7_565 . . . ?
K1 N4 C20 C19 148(2) 7_565 . . . ?
K1 N4 C20 C19 46.5(14) . . . . ?
K1 N4 C20 C21 -178.6(13) . . . . ?
K1 N4 C20 C21 -77(3) 7_565 . . . ?
K1 C4 C5 N1 -26.80(17) . . . . ?
K1 C4 C5 C6 100.22(18) . . . . ?
K1 C16 C17 K1 -3(6) 7_565 . . . ?
K1 C16 C17 C18 -57.8(16) . . . . ?
K1 C16 C17 C18 -61(7) 7_565 . . . ?
K1 C17 C18 C19 -68(2) . . . . ?
K1 C18 C19 C20 -78.7(14) . . . . ?
K1 C19 C20 N4 -47.8(16) . . . . ?
K1 C19 C20 C21 178.2(12) . . . . ?
N1 C1 C2 K1 75.6(3) . . . . ?
N1 C1 C2 C3 15.7(4) . . . . ?
N1 C5 C6 C7 -173.1(2) . . . . ?
N1 C5 C6 C8 -54.7(4) . . . . ?
N1 C5 C6 C9 66.4(3) . . . . ?
C1 N1 C5 C4 -49.0(3) . . . . ?
C1 N1 C5 C6 -177.4(3) . . . . ?
C1 C2 C3 K1 54.7(2) . . . . ?
C1 C2 C3 C4 -18.9(4) . . . . ?
C10 N2 C12 C13 73.7(2) . . . . ?
N2 C12 C13 N3 62.4(3) . . . . ?
C2 C3 C4 K1 71.7(2) . . . . ?
C2 C3 C4 C5 -12.9(3) . . . . ?
C3 C4 C5 N1 46.9(3) . . . . ?
C3 C4 C5 C6 174.0(2) . . . . ?
N4 C16 C17 K1 60(3) . . . . ?
N4 C16 C17 C18 2(4) . . . . ?
N4 C20 C21 C22 173.9(17) . . . . ?
N4 C20 C21 C23 56(3) . . . . ?
N4 C20 C21 C24 -68(2) . . . . ?
C4 C5 C6 C7 61.4(3) . . . . ?
C4 C5 C6 C8 179.8(3) . . . . ?
C4 C5 C6 C9 -59.1(3) . . . . ?
C5 N1 C1 K1 100.1(2) . . . . ?
C5 N1 C1 K1 -167.4(3) . . . 7_565 ?
C5 N1 C1 C2 19.8(4) . . . . ?
C11 N2 C12 C13 -165.10(19) . . . . ?
C14 N3 C13 C12 -170.77(18) . . . . ?
C15 N3 C13 C12 68.3(2) . . . . ?
C16 N4 C20 K1 -75(2) . . . . ?
C16 N4 C20 C19 -29(3) . . . . ?
C16 N4 C20 C21 106(2) . . . . ?
C16 C17 C18 K1 59.0(16) . . . . ?
C16 C17 C18 C19 -9(3) . . . . ?
C17 C18 C19 K1 73(2) . . . . ?
C17 C18 C19 C20 -6(3) . . . . ?
C18 C19 C20 K1 74.4(15) . . . . ?
C18 C19 C20 N4 27(3) . . . . ?
C18 C19 C20 C21 -107.4(18) . . . . ?
C19 C20 C21 C22 -51(2) . . . . ?
C19 C20 C21 C23 -168(2) . . . . ?
C19 C20 C21 C24 67(2) . . . . ?
C20 N4 C16 K1 178(3) . . . 7_565 ?
C20 N4 C16 K1 79.3(18) . . . . ?
C20 N4 C16 C17 17(4) . . . . ?

_olex2_submission_original_sample_id RMSO5
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-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_7
_database_code_depnum_ccdc_archive 'CCDC 1433040'
_audit_update_record             
;
2015-10-24 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H74 K2 N8'
_chemical_formula_weight         697.23

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

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

_cell_length_a                   14.0503(6)
_cell_length_b                   10.0747(4)
_cell_length_c                   15.3534(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.143(3)
_cell_angle_gamma                90
_cell_volume                     2167.63(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.0907
_cell_measurement_theta_min      3.3352

_exptl_crystal_description       fragment
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.251
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   tube
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9964
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.342
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4906
_reflns_number_gt                3593
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro

_computing_data_reduction        CrysalisPro

_computing_structure_solution    'olex2 solv'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  shelxl
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+0.4691P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4906
_refine_ls_number_parameters     310
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.78647(3) 0.66230(4) 0.61494(2) 0.02854(11) Uani 1 1 d . . . . .
N2 N 0.82001(11) 0.83179(15) 0.46107(9) 0.0363(4) Uani 1 1 d . . . . .
C10 C 0.82944(19) 0.9733(2) 0.47900(15) 0.0577(6) Uani 1 1 d . . . . .
H10A H 0.8499 1.0189 0.4271 0.087 Uiso 1 1 calc R U . . .
H10B H 0.8770 0.9872 0.5280 0.087 Uiso 1 1 calc R U . . .
H10C H 0.7678 1.0090 0.4939 0.087 Uiso 1 1 calc R U . . .
N3 N 0.69658(11) 0.59168(16) 0.43857(9) 0.0370(4) Uani 1 1 d . . . . .
C11 C 0.91124(16) 0.7769(2) 0.44115(15) 0.0566(6) Uani 1 1 d . . . . .
H11A H 0.9308 0.8161 0.3868 0.085 Uiso 1 1 calc R U . . .
H11B H 0.9055 0.6805 0.4343 0.085 Uiso 1 1 calc R U . . .
H11C H 0.9591 0.7971 0.4889 0.085 Uiso 1 1 calc R U . . .
N4 N 0.76401(12) 0.38182(16) 0.56068(10) 0.0407(4) Uani 1 1 d . . . . .
C12 C 0.74603(17) 0.8142(2) 0.38957(13) 0.0497(6) Uani 1 1 d . . . . .
H12A H 0.7668 0.8604 0.3373 0.060 Uiso 1 1 calc R U . . .
H12B H 0.6870 0.8582 0.4061 0.060 Uiso 1 1 calc R U . . .
C13 C 0.72289(16) 0.6742(2) 0.36549(12) 0.0487(5) Uani 1 1 d . . . . .
H13A H 0.6695 0.6738 0.3198 0.058 Uiso 1 1 calc R U . . .
H13B H 0.7789 0.6339 0.3401 0.058 Uiso 1 1 calc R U . . .
C14 C 0.60194(15) 0.6277(2) 0.46478(13) 0.0489(6) Uani 1 1 d . . . . .
H14A H 0.6006 0.7226 0.4787 0.073 Uiso 1 1 calc R U . . .
H14B H 0.5877 0.5761 0.5164 0.073 Uiso 1 1 calc R U . . .
H14C H 0.5540 0.6084 0.4169 0.073 Uiso 1 1 calc R U . . .
C15 C 0.69857(15) 0.4522(2) 0.41271(12) 0.0442(5) Uani 1 1 d . . . . .
H15A H 0.7582 0.4348 0.3840 0.053 Uiso 1 1 calc R U . . .
H15B H 0.6443 0.4347 0.3694 0.053 Uiso 1 1 calc R U . . .
C16 C 0.69296(16) 0.3583(2) 0.48807(14) 0.0478(5) Uani 1 1 d . . . . .
H16A H 0.6286 0.3650 0.5100 0.057 Uiso 1 1 calc R U . . .
H16B H 0.7007 0.2665 0.4667 0.057 Uiso 1 1 calc R U . . .
C17 C 0.7519(2) 0.2849(2) 0.62995(15) 0.0643(7) Uani 1 1 d . . . . .
H17A H 0.7628 0.1954 0.6078 0.096 Uiso 1 1 calc R U . . .
H17B H 0.6869 0.2912 0.6489 0.096 Uiso 1 1 calc R U . . .
H17C H 0.7979 0.3034 0.6795 0.096 Uiso 1 1 calc R U . . .
C18 C 0.86006(15) 0.3716(2) 0.53293(14) 0.0540(6) Uani 1 1 d . . . . .
H18A H 0.8674 0.2868 0.5029 0.081 Uiso 1 1 calc R U . . .
H18B H 0.9059 0.3762 0.5841 0.081 Uiso 1 1 calc R U . . .
H18C H 0.8719 0.4448 0.4931 0.081 Uiso 1 1 calc R U . . .
N1 N 0.8803(10) 0.6875(10) 0.8001(10) 0.0298(16) Uani 0.610(3) 1 d . U P A 1
C1 C 0.8920(5) 0.5576(5) 0.7873(5) 0.0295(12) Uani 0.610(3) 1 d . U P A 1
H1 H 0.8465 0.4998 0.8102 0.035 Uiso 0.610(3) 1 calc R U P A 1
C2 C 0.9634(4) 0.4995(4) 0.7443(3) 0.0403(11) Uani 0.610(3) 1 d . U P A 1
H2 H 0.9778 0.4075 0.7490 0.048 Uiso 0.610(3) 1 calc R U P A 1
C3 C 1.0143(4) 0.5876(6) 0.6922(4) 0.0487(13) Uani 0.610(3) 1 d . U P A 1
H3 H 1.0498 0.5539 0.6467 0.058 Uiso 0.610(3) 1 calc R U P A 1
C4 C 1.0117(4) 0.7191(6) 0.7076(4) 0.0448(13) Uani 0.610(3) 1 d . U P A 1
H4 H 1.0350 0.7822 0.6684 0.054 Uiso 0.610(3) 1 calc R U P A 1
C5 C 0.9697(2) 0.7596(3) 0.79049(18) 0.0300(7) Uani 0.610(3) 1 d . U P A 1
H5 H 1.0156 0.7310 0.8397 0.036 Uiso 0.610(3) 1 calc R U P A 1
C6 C 0.9545(10) 0.9114(12) 0.8009(6) 0.0380(17) Uani 0.610(3) 1 d . U P A 1
C7 C 1.0518(3) 0.9797(4) 0.7994(3) 0.0652(13) Uani 0.610(3) 1 d . U P A 1
H7A H 1.0456 1.0734 0.8151 0.098 Uiso 0.610(3) 1 calc R U P A 1
H7B H 1.0745 0.9731 0.7407 0.098 Uiso 0.610(3) 1 calc R U P A 1
H7C H 1.0976 0.9363 0.8414 0.098 Uiso 0.610(3) 1 calc R U P A 1
C8 C 0.8851(3) 0.9640(3) 0.7302(3) 0.0657(13) Uani 0.610(3) 1 d . U P A 1
H8A H 0.8237 0.9187 0.7328 0.098 Uiso 0.610(3) 1 calc R U P A 1
H8B H 0.9101 0.9481 0.6731 0.098 Uiso 0.610(3) 1 calc R U P A 1
H8C H 0.8764 1.0596 0.7385 0.098 Uiso 0.610(3) 1 calc R U P A 1
C9 C 0.9170(5) 0.9383(7) 0.8907(5) 0.0555(15) Uani 0.610(3) 1 d . U P A 1
H9A H 0.9108 1.0343 0.8991 0.083 Uiso 0.610(3) 1 calc R U P A 1
H9B H 0.9618 0.9019 0.9364 0.083 Uiso 0.610(3) 1 calc R U P A 1
H9C H 0.8545 0.8961 0.8937 0.083 Uiso 0.610(3) 1 calc R U P A 1
N1A N 0.8683(16) 0.7193(16) 0.7943(16) 0.035(3) Uani 0.390(3) 1 d . U P A 2
C1A C 0.9074(9) 0.6037(11) 0.7864(8) 0.039(2) Uani 0.390(3) 1 d . U P A 2
H1A H 0.8823 0.5351 0.8205 0.047 Uiso 0.390(3) 1 calc R U P A 2
C3A C 1.0118(8) 0.6684(13) 0.6824(7) 0.060(3) Uani 0.390(3) 1 d . U P A 2
H3A H 1.0599 0.6494 0.6438 0.072 Uiso 0.390(3) 1 calc R U P A 2
C2A C 0.9811(7) 0.5650(10) 0.7350(6) 0.053(2) Uani 0.390(3) 1 d . U P A 2
H2A H 1.0075 0.4782 0.7357 0.064 Uiso 0.390(3) 1 calc R U P A 2
C4A C 0.9779(5) 0.7897(9) 0.6834(4) 0.0509(17) Uani 0.390(3) 1 d . U P A 2
H4A H 0.9955 0.8511 0.6404 0.061 Uiso 0.390(3) 1 calc R U P A 2
C5A C 0.9113(3) 0.8348(5) 0.7510(3) 0.0363(12) Uani 0.390(3) 1 d . U P A 2
H5A H 0.8579 0.8845 0.7192 0.044 Uiso 0.390(3) 1 calc R U P A 2
C6A C 0.9574(15) 0.9296(18) 0.8215(9) 0.036(2) Uani 0.390(3) 1 d . U P A 2
C7A C 1.0410(3) 0.8671(5) 0.8727(3) 0.0413(14) Uani 0.390(3) 1 d . U P A 2
H7D H 1.0201 0.7862 0.9011 0.062 Uiso 0.390(3) 1 calc R U P A 2
H7E H 1.0670 0.9296 0.9172 0.062 Uiso 0.390(3) 1 calc R U P A 2
H7F H 1.0904 0.8449 0.8331 0.062 Uiso 0.390(3) 1 calc R U P A 2
C8A C 0.9939(5) 1.0555(7) 0.7734(4) 0.066(2) Uani 0.390(3) 1 d . U P A 2
H8D H 1.0124 1.1243 0.8165 0.098 Uiso 0.390(3) 1 calc R U P A 2
H8E H 0.9428 1.0894 0.7325 0.098 Uiso 0.390(3) 1 calc R U P A 2
H8F H 1.0491 1.0314 0.7413 0.098 Uiso 0.390(3) 1 calc R U P A 2
C9A C 0.8825(7) 0.9740(11) 0.8813(8) 0.054(2) Uani 0.390(3) 1 d . U P A 2
H9D H 0.8604 0.8973 0.9136 0.081 Uiso 0.390(3) 1 calc R U P A 2
H9E H 0.8285 1.0134 0.8465 0.081 Uiso 0.390(3) 1 calc R U P A 2
H9F H 0.9101 1.0401 0.9226 0.081 Uiso 0.390(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 N1A 2.73(2) 2_656 ?
K1 N1 2.774(13) 2_656 ?
K1 N4 2.9565(16) . ?
K1 N1A 2.96(3) . ?
K1 N2 2.9798(15) . ?
K1 N3 2.9900(15) . ?
K1 N1 3.056(16) . ?
K1 C1A 3.085(12) . ?
K1 C4A 3.095(6) . ?
K1 C1 3.122(7) . ?
K1 C5A 3.152(5) . ?
K1 C1 3.193(7) 2_656 ?
N2 C11 1.449(3) . ?
N2 C10 1.456(3) . ?
N2 C12 1.467(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N3 C15 1.461(2) . ?
N3 C14 1.462(2) . ?
N3 C13 1.465(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N4 C18 1.448(3) . ?
N4 C16 1.461(3) . ?
N4 C17 1.462(3) . ?
C12 C13 1.489(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.501(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N1 C1 1.336(9) . ?
N1 C5 1.468(14) . ?
N1 K1 2.774(13) 2_656 ?
C1 C2 1.371(8) . ?
C1 K1 3.193(7) 2_656 ?
C1 H1 0.9500 . ?
C2 C3 1.422(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.347(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.497(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.554(12) . ?
C5 H5 1.0000 . ?
C6 C8 1.503(13) . ?
C6 C7 1.533(13) . ?
C6 C9 1.534(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N1A C1A 1.297(16) . ?
N1A C5A 1.49(2) . ?
N1A K1 2.73(2) 2_656 ?
C1A C2A 1.402(16) . ?
C1A K1 3.265(14) 2_656 ?
C1A H1A 0.9500 . ?
C3A C4A 1.312(13) . ?
C3A C2A 1.406(15) . ?
C3A H3A 0.9500 . ?
C2A H2A 0.9500 . ?
C4A C5A 1.517(8) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.549(13) . ?
C5A H5A 1.0000 . ?
C6A C7A 1.50(2) . ?
C6A C9A 1.51(2) . ?
C6A C8A 1.57(2) . ?
C7A H7D 0.9800 . ?
C7A H7E 0.9800 . ?
C7A H7F 0.9800 . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
C9A H9D 0.9800 . ?
C9A H9E 0.9800 . ?
C9A H9F 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
N1A K1 N4 105.8(3) 2_656 . ?
N1 K1 N4 98.24(19) 2_656 . ?
N1A K1 N1A 75.8(7) 2_656 . ?
N4 K1 N1A 118.3(3) . . ?
N1A K1 N2 117.5(5) 2_656 . ?
N1 K1 N2 120.5(3) 2_656 . ?
N4 K1 N2 110.12(4) . . ?
N1A K1 N2 123.6(4) . . ?
N1A K1 N3 102.3(5) 2_656 . ?
N1 K1 N3 97.6(3) 2_656 . ?
N4 K1 N3 59.19(4) . . ?
N1A K1 N3 176.5(4) . . ?
N2 K1 N3 59.93(4) . . ?
N1 K1 N1 82.9(4) 2_656 . ?
N4 K1 N1 111.81(18) . . ?
N2 K1 N1 127.4(2) . . ?
N3 K1 N1 170.99(18) . . ?
N1A K1 C1A 90.8(6) 2_656 . ?
N4 K1 C1A 95.7(2) . . ?
N1A K1 C1A 24.7(3) . . ?
N2 K1 C1A 132.63(19) . . ?
N3 K1 C1A 153.9(2) . . ?
N1A K1 C4A 116.4(4) 2_656 . ?
N4 K1 C4A 124.37(17) . . ?
N1A K1 C4A 48.3(5) . . ?
N2 K1 C4A 81.27(13) . . ?
N3 K1 C4A 134.92(11) . . ?
C1A K1 C4A 51.5(2) . . ?
N1 K1 C1 89.9(3) 2_656 . ?
N4 K1 C1 87.15(11) . . ?
N2 K1 C1 140.63(11) . . ?
N3 K1 C1 146.19(12) . . ?
N1 K1 C1 24.94(16) . . ?
N1A K1 C5A 88.4(4) 2_656 . ?
N4 K1 C5A 139.18(10) . . ?
N1A K1 C5A 28.0(4) . . ?
N2 K1 C5A 95.58(9) . . ?
N3 K1 C5A 155.51(9) . . ?
C1A K1 C5A 45.1(2) . . ?
C4A K1 C5A 28.09(14) . . ?
N1 K1 C1 24.6(2) 2_656 2_656 ?
N4 K1 C1 75.24(10) . 2_656 ?
N2 K1 C1 137.43(13) . 2_656 ?
N3 K1 C1 93.00(14) . 2_656 ?
N1 K1 C1 83.7(3) . 2_656 ?
C1 K1 C1 80.26(19) . 2_656 ?
C11 N2 C10 110.09(18) . . ?
C11 N2 C12 112.70(17) . . ?
C10 N2 C12 108.02(17) . . ?
C11 N2 K1 98.15(12) . . ?
C10 N2 K1 115.38(11) . . ?
C12 N2 K1 112.35(12) . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 N3 C14 110.42(16) . . ?
C15 N3 C13 109.06(15) . . ?
C14 N3 C13 110.79(16) . . ?
C15 N3 K1 117.37(11) . . ?
C14 N3 K1 91.42(10) . . ?
C13 N3 K1 116.44(11) . . ?
N2 C11 K1 57.61(9) . . ?
N2 C11 H11A 109.5 . . ?
K1 C11 H11A 166.1 . . ?
N2 C11 H11B 109.5 . . ?
K1 C11 H11B 73.3 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
K1 C11 H11C 81.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 N4 C16 111.34(16) . . ?
C18 N4 C17 109.05(18) . . ?
C16 N4 C17 109.72(18) . . ?
C18 N4 K1 93.91(12) . . ?
C16 N4 K1 115.05(12) . . ?
C17 N4 K1 116.65(12) . . ?
N2 C12 C13 115.48(17) . . ?
N2 C12 H12A 108.4 . . ?
C13 C12 H12A 108.4 . . ?
N2 C12 H12B 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
N3 C13 C12 114.21(16) . . ?
N3 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
N3 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N3 C14 K1 62.79(9) . . ?
N3 C14 H14A 109.5 . . ?
K1 C14 H14A 77.0 . . ?
N3 C14 H14B 109.5 . . ?
K1 C14 H14B 72.1 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
K1 C14 H14C 171.7 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 113.18(15) . . ?
N3 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
N3 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
N4 C16 C15 114.50(17) . . ?
N4 C16 H16A 108.6 . . ?
C15 C16 H16A 108.6 . . ?
N4 C16 H16B 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 K1 60.78(10) . . ?
N4 C18 H18A 109.5 . . ?
K1 C18 H18A 167.6 . . ?
N4 C18 H18B 109.5 . . ?
K1 C18 H18B 82.0 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
K1 C18 H18C 69.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 N1 C5 110.8(8) . . ?
C1 N1 K1 95.6(7) . 2_656 ?
C5 N1 K1 148.3(8) . 2_656 ?
C1 N1 K1 80.3(8) . . ?
C5 N1 K1 105.2(7) . . ?
K1 N1 K1 96.2(4) 2_656 . ?
N1 C1 C2 126.3(7) . . ?
N1 C1 K1 74.8(7) . . ?
C2 C1 K1 93.2(4) . . ?
N1 C1 K1 59.8(6) . 2_656 ?
C2 C1 K1 173.7(3) . 2_656 ?
K1 C1 K1 86.89(18) . 2_656 ?
N1 C1 H1 116.9 . . ?
C2 C1 H1 116.9 . . ?
K1 C1 H1 103.2 . . ?
K1 C1 H1 57.1 2_656 . ?
C1 C2 C3 114.8(4) . . ?
C1 C2 K1 63.6(4) . . ?
C3 C2 K1 75.6(3) . . ?
C1 C2 H2 122.6 . . ?
C3 C2 H2 122.6 . . ?
K1 C2 H2 130.0 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 K1 78.9(4) . . ?
C2 C3 K1 80.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
K1 C3 H3 110.7 . . ?
C3 C4 C5 115.8(5) . . ?
C3 C4 K1 78.4(4) . . ?
C5 C4 K1 89.4(3) . . ?
C3 C4 H4 122.1 . . ?
C5 C4 H4 122.1 . . ?
K1 C4 H4 101.5 . . ?
N1 C5 C4 110.1(6) . . ?
N1 C5 C6 110.6(6) . . ?
C4 C5 C6 114.9(5) . . ?
N1 C5 H5 107.0 . . ?
C4 C5 H5 107.0 . . ?
C6 C5 H5 107.0 . . ?
C8 C6 C7 111.3(9) . . ?
C8 C6 C9 109.9(9) . . ?
C7 C6 C9 107.4(6) . . ?
C8 C6 C5 111.1(5) . . ?
C7 C6 C5 108.1(8) . . ?
C9 C6 C5 109.0(8) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1A N1A C5A 118.2(17) . . ?
C1A N1A K1 102.5(13) . 2_656 ?
C5A N1A K1 139.2(9) . 2_656 ?
C1A N1A K1 83.0(13) . . ?
C5A N1A K1 83.1(10) . . ?
K1 N1A K1 99.4(8) 2_656 . ?
N1A C1A C2A 129.6(14) . . ?
N1A C1A K1 72.4(13) . . ?
C2A C1A K1 87.5(6) . . ?
N1A C1A K1 54.7(12) . 2_656 ?
C2A C1A K1 170.6(7) . 2_656 ?
K1 C1A K1 86.3(3) . 2_656 ?
N1A C1A H1A 115.2 . . ?
C2A C1A H1A 115.2 . . ?
K1 C1A H1A 113.9 . . ?
K1 C1A H1A 61.4 2_656 . ?
C4A C3A C2A 123.8(9) . . ?
C4A C3A K1 71.1(5) . . ?
C2A C3A K1 80.6(6) . . ?
C4A C3A H3A 118.1 . . ?
C2A C3A H3A 118.1 . . ?
K1 C3A H3A 121.1 . . ?
C1A C2A C3A 112.8(8) . . ?
C1A C2A K1 67.6(6) . . ?
C3A C2A K1 74.8(6) . . ?
C1A C2A H2A 123.6 . . ?
C3A C2A H2A 123.6 . . ?
K1 C2A H2A 125.5 . . ?
C3A C4A C5A 122.0(7) . . ?
C3A C4A K1 85.3(5) . . ?
C5A C4A K1 78.1(3) . . ?
C3A C4A H4A 119.0 . . ?
C5A C4A H4A 119.0 . . ?
K1 C4A H4A 107.4 . . ?
N1A C5A C4A 111.2(9) . . ?
N1A C5A C6A 109.5(12) . . ?
C4A C5A C6A 114.6(8) . . ?
N1A C5A K1 68.9(10) . . ?
C4A C5A K1 73.8(3) . . ?
C6A C5A K1 170.8(8) . . ?
N1A C5A H5A 107.1 . . ?
C4A C5A H5A 107.1 . . ?
C6A C5A H5A 107.1 . . ?
K1 C5A H5A 65.8 . . ?
C7A C6A C9A 111.0(10) . . ?
C7A C6A C5A 112.2(11) . . ?
C9A C6A C5A 109.4(13) . . ?
C7A C6A C8A 108.3(13) . . ?
C9A C6A C8A 108.1(12) . . ?
C5A C6A C8A 107.7(10) . . ?
C6A C7A H7D 109.5 . . ?
C6A C7A H7E 109.5 . . ?
H7D C7A H7E 109.5 . . ?
C6A C7A H7F 109.5 . . ?
H7D C7A H7F 109.5 . . ?
H7E C7A H7F 109.5 . . ?
C6A C8A H8D 109.5 . . ?
C6A C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C6A C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
C6A C9A H9D 109.5 . . ?
C6A C9A H9E 109.5 . . ?
H9D C9A H9E 109.5 . . ?
C6A C9A H9F 109.5 . . ?
H9D C9A H9F 109.5 . . ?
H9E C9A H9F 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
C10 N2 C11 K1 120.89(15) . . . . ?
C12 N2 C11 K1 -118.44(16) . . . . ?
C11 N2 C12 C13 61.3(2) . . . . ?
C10 N2 C12 C13 -176.82(18) . . . . ?
K1 N2 C12 C13 -48.4(2) . . . . ?
C15 N3 C13 C12 -166.19(18) . . . . ?
C14 N3 C13 C12 72.1(2) . . . . ?
K1 N3 C13 C12 -30.5(2) . . . . ?
N2 C12 C13 N3 54.6(3) . . . . ?
C15 N3 C14 K1 120.00(14) . . . . ?
C13 N3 C14 K1 -119.06(14) . . . . ?
C14 N3 C15 C16 -70.1(2) . . . . ?
C13 N3 C15 C16 167.90(17) . . . . ?
K1 N3 C15 C16 32.7(2) . . . . ?
C18 N4 C16 C15 -59.1(2) . . . . ?
C17 N4 C16 C15 -179.95(18) . . . . ?
K1 N4 C16 C15 46.1(2) . . . . ?
N3 C15 C16 N4 -53.2(2) . . . . ?
C16 N4 C18 K1 118.84(16) . . . . ?
C17 N4 C18 K1 -119.95(15) . . . . ?
C5 N1 C1 C2 -20.1(16) . . . . ?
K1 N1 C1 C2 178.0(6) 2_656 . . . ?
K1 N1 C1 C2 82.6(8) . . . . ?
C5 N1 C1 K1 -102.7(10) . . . . ?
K1 N1 C1 K1 95.4(4) 2_656 . . . ?
C5 N1 C1 K1 161.9(13) . . . 2_656 ?
K1 N1 C1 K1 -95.4(4) . . . 2_656 ?
N1 C1 C2 C3 -15.7(12) . . . . ?
K1 C1 C2 C3 57.7(5) . . . . ?
N1 C1 C2 K1 -73.4(10) . . . . ?
C1 C2 C3 C4 20.0(8) . . . . ?
K1 C2 C3 C4 71.4(5) . . . . ?
C1 C2 C3 K1 -51.4(5) . . . . ?
C2 C3 C4 C5 11.2(8) . . . . ?
K1 C3 C4 C5 83.6(4) . . . . ?
C2 C3 C4 K1 -72.4(5) . . . . ?
C1 N1 C5 C4 49.2(12) . . . . ?
K1 N1 C5 C4 -166.7(11) 2_656 . . . ?
K1 N1 C5 C4 -36.0(5) . . . . ?
C1 N1 C5 C6 177.2(9) . . . . ?
K1 N1 C5 C6 -38.6(15) 2_656 . . . ?
K1 N1 C5 C6 92.0(6) . . . . ?
C3 C4 C5 N1 -46.3(8) . . . . ?
K1 C4 C5 N1 30.4(5) . . . . ?
C3 C4 C5 C6 -172.0(7) . . . . ?
K1 C4 C5 C6 -95.2(5) . . . . ?
N1 C5 C6 C8 -63.2(10) . . . . ?
C4 C5 C6 C8 62.2(9) . . . . ?
N1 C5 C6 C7 174.5(8) . . . . ?
C4 C5 C6 C7 -60.2(7) . . . . ?
N1 C5 C6 C9 58.0(10) . . . . ?
C4 C5 C6 C9 -176.7(6) . . . . ?
C5A N1A C1A C2A -7(3) . . . . ?
K1 N1A C1A C2A 169.4(10) 2_656 . . . ?
K1 N1A C1A C2A 71.3(15) . . . . ?
C5A N1A C1A K1 -78.3(17) . . . . ?
K1 N1A C1A K1 98.1(9) 2_656 . . . ?
C5A N1A C1A K1 -176(3) . . . 2_656 ?
K1 N1A C1A K1 -98.1(9) . . . 2_656 ?
N1A C1A C2A C3A -3(2) . . . . ?
K1 C1A C2A C3A 61.3(7) . . . . ?
N1A C1A C2A K1 -64.6(18) . . . . ?
C4A C3A C2A C1A 2.5(14) . . . . ?
K1 C3A C2A C1A -57.2(7) . . . . ?
C4A C3A C2A K1 59.6(9) . . . . ?
C2A C3A C4A C5A 8.6(14) . . . . ?
K1 C3A C4A C5A 72.8(5) . . . . ?
C2A C3A C4A K1 -64.1(9) . . . . ?
C1A N1A C5A C4A 16(2) . . . . ?
K1 N1A C5A C4A -158.5(17) 2_656 . . . ?
K1 N1A C5A C4A -62.0(6) . . . . ?
C1A N1A C5A C6A -111(2) . . . . ?
K1 N1A C5A C6A 74(2) 2_656 . . . ?
K1 N1A C5A C6A 170.4(8) . . . . ?
C1A N1A C5A K1 78.2(19) . . . . ?
K1 N1A C5A K1 -96(2) 2_656 . . . ?
C3A C4A C5A N1A -17.5(13) . . . . ?
K1 C4A C5A N1A 59.1(11) . . . . ?
C3A C4A C5A C6A 107.2(11) . . . . ?
K1 C4A C5A C6A -176.2(9) . . . . ?
C3A C4A C5A K1 -76.6(7) . . . . ?
N1A C5A C6A C7A 65.7(15) . . . . ?
C4A C5A C6A C7A -59.9(14) . . . . ?
N1A C5A C6A C9A -57.9(15) . . . . ?
C4A C5A C6A C9A 176.5(9) . . . . ?
N1A C5A C6A C8A -175.2(11) . . . . ?
C4A C5A C6A C8A 59.2(13) . . . . ?

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.040
_chemical_properties_physical    
'Moisture-sensitive, Hygroscopic, Oxygen-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_8
_database_code_depnum_ccdc_archive 'CCDC 1433041'
_audit_update_record             
;
2015-10-24 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;
_audit_creation_date             2015-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H44 K2 N2 O2'
_chemical_formula_sum            'C26 H44 K2 N2 O2'
_chemical_formula_weight         494.85
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
K 0.21174 0.26561 8.21860 7.43980 1.05190 0.86590 12.79490 0.77480 213.18700
41.68410 1.42279994488
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   6.1733(4)
_cell_length_b                   10.6514(7)
_cell_length_c                   10.9928(7)
_cell_angle_alpha                81.269(5)
_cell_angle_beta                 88.887(5)
_cell_angle_gamma                76.025(5)
_cell_volume                     693.19(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8920
_cell_measurement_temperature    123.3
_cell_measurement_theta_max      28.3544
_cell_measurement_theta_min      3.3945
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.1853
_exptl_crystal_description       block
_exptl_crystal_F_000             268.5136
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14420
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         3.40
_diffrn_ambient_temperature      123.3
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9128
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -8.00   41.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5833   77.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
  2 omega  -81.00    9.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4426  -77.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega  -90.00   -1.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4426  -37.0000  150.0000 89

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00   53.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4426   77.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
  5 omega  -56.00   42.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5833  -37.0000 -150.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega  -54.00   47.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5833  -77.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
  7 omega   34.00   93.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5833  179.0000   90.0000 59

#__ type_ start__ end____ width___ exp.time_
  8 omega  -94.00  -32.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4426  179.0000   60.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega  -90.00    8.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4426  -37.0000  -90.0000 98

#__ type_ start__ end____ width___ exp.time_
 10 omega  -88.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4426  -77.0000   60.0000 101

#__ type_ start__ end____ width___ exp.time_
 11 omega  -56.00   42.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5833  -37.0000    0.0000 98

#__ type_ start__ end____ width___ exp.time_
 12 omega  -74.00   -2.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4426  123.0000  165.0000 72
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0700222000
_diffrn_orient_matrix_UB_12      0.0536731000
_diffrn_orient_matrix_UB_13      -0.0379688000
_diffrn_orient_matrix_UB_21      0.0381990000
_diffrn_orient_matrix_UB_22      -0.0291659000
_diffrn_orient_matrix_UB_23      -0.0528045000
_diffrn_orient_matrix_UB_31      -0.0875300000
_diffrn_orient_matrix_UB_32      -0.0329927000
_diffrn_orient_matrix_UB_33      0.0057426000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2839
_reflns_number_total             3183
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.8337
_refine_diff_density_min         -0.4584
_refine_diff_density_rms         0.0595
_refine_ls_d_res_high            0.7468
_refine_ls_d_res_low             5.9896
_refine_ls_goodness_of_fit_ref   1.0497
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.0497
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+0.4874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1028
_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. Others
 Sof(H14c)=Sof(H14d)=Sof(H11c)=Sof(H11d)=Sof(C12)=Sof(H12a)=Sof(H12b)=1-FVAR(1)
 Sof(H14a)=Sof(H14b)=Sof(H11a)=Sof(H11b)=Sof(C13)=Sof(H13a)=Sof(H13b)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C5(H5), C4(H4), C3(H3)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C14(H14a,H14b), C14(H14c,H14d), C11(H11a,H11b), C11(H11c,
 H11d), C13(H13a,H13b), C12(H12a,H12b)
3.c Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C9(H9a,H9b,H9c), C8(H8a,H8b,H8c)
;
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_refinement_flags_posn
_atom_site_disorder_group
K1 K 0.74934(5) 0.81491(3) 0.49356(3) 0.02320(11) Uani 1.000000 . .
O1 O 0.8136(2) 0.64491(15) 0.32781(14) 0.0452(4) Uani 1.000000 . .
N1 N 0.7180(2) 1.07122(13) 0.40298(12) 0.0218(3) Uani 1.000000 . .
C1 C 0.7497(2) 1.11567(17) 0.50503(15) 0.0238(3) Uani 1.000000 . .
C2 C 0.7309(3) 1.24656(19) 0.51605(18) 0.0307(4) Uani 1.000000 . .
C6 C 0.6979(3) 1.11717(17) 0.17400(15) 0.0261(3) Uani 1.000000 . .
C5 C 0.7339(3) 1.16776(16) 0.29385(15) 0.0236(3) Uani 1.000000 . .
H5 H 0.8874(3) 1.17820(16) 0.29287(15) 0.0283(4) Uiso 1.000000 R .
C7 C 0.8662(3) 0.98725(19) 0.16823(17) 0.0345(4) Uani 1.000000 . .
H7a H 0.8448(16) 0.9239(4) 0.2365(8) 0.0517(6) Uiso 1.000000 GR .
H7b H 0.8447(16) 0.9568(7) 0.0926(6) 0.0517(6) Uiso 1.000000 GR .
H7c H 1.0149(3) 0.9994(4) 0.1720(13) 0.0517(6) Uiso 1.000000 GR .
C10 C 0.6631(3) 0.65970(19) 0.22707(18) 0.0358(4) Uani 1.000000 . .
H10a H 0.5498(3) 0.61159(19) 0.24974(18) 0.0429(5) Uiso 1.000000 R .
H10b H 0.5899(3) 0.75126(19) 0.20219(18) 0.0429(5) Uiso 1.000000 R .
C9 C 0.4604(3) 1.0962(2) 0.16803(18) 0.0380(4) Uani 1.000000 . .
H9a H 0.3533(3) 1.1774(4) 0.1721(14) 0.0569(7) Uiso 1.000000 GR .
H9b H 0.4395(9) 1.0660(14) 0.0922(6) 0.0569(7) Uiso 1.000000 GR .
H9c H 0.4404(9) 1.0322(11) 0.2361(8) 0.0569(7) Uiso 1.000000 GR .
C4 C 0.5844(3) 1.29853(17) 0.31033(17) 0.0308(4) Uani 1.000000 . .
H4 H 0.5234(3) 1.36290(17) 0.23833(17) 0.0369(5) Uiso 1.000000 R .
C8 C 0.7319(4) 1.2160(2) 0.06327(18) 0.0414(5) Uani 1.000000 . .
H8a H 0.8782(11) 1.2313(12) 0.0682(8) 0.0622(7) Uiso 1.000000 GR .
H8b H 0.717(3) 1.1820(7) -0.01131(18) 0.0622(7) Uiso 1.000000 GR .
H8c H 0.6216(17) 1.2969(6) 0.0634(9) 0.0622(7) Uiso 1.000000 GR .
C3 C 0.6076(3) 1.33768(17) 0.41848(18) 0.0329(4) Uani 1.000000 . .
H3 H 0.5766(3) 1.43153(17) 0.42289(18) 0.0394(5) Uiso 1.000000 R .
C14 C 0.9985(3) 0.5387(2) 0.3158(2) 0.0450(5) Uani 1.000000 . .
H14a H 1.1265(3) 0.5431(2) 0.3634(2) 0.0540(6) Uiso 0.654(17) R 1
H14b H 0.9614(3) 0.4555(2) 0.3425(2) 0.0540(6) Uiso 0.654(17) R 1
H14c H 1.1371(3) 0.5642(2) 0.3254(2) 0.0540(6) Uiso 0.346(17) R 2
H14d H 0.9947(3) 0.4648(2) 0.3787(2) 0.0540(6) Uiso 0.346(17) R 2
C11 C 0.8026(4) 0.6056(3) 0.1238(2) 0.0531(6) Uani 1.000000 . .
H11a H 0.7517(4) 0.5343(3) 0.0980(2) 0.0638(7) Uiso 0.654(17) R 1
H11b H 0.7998(4) 0.6731(3) 0.0535(2) 0.0638(7) Uiso 0.654(17) R 1
H11c H 0.7157(4) 0.5702(3) 0.0712(2) 0.0638(7) Uiso 0.346(17) R 2
H11d H 0.8618(4) 0.6727(3) 0.0743(2) 0.0638(7) Uiso 0.346(17) R 2
C13 C 1.0421(9) 0.5562(11) 0.1853(5) 0.067(3) Uani 0.654(17) . 1
H13a H 1.1297(9) 0.6205(11) 0.1642(5) 0.080(3) Uiso 0.654(17) R 1
H13b H 1.1209(9) 0.4743(11) 0.1598(5) 0.080(3) Uiso 0.654(17) R 1
C12 C 0.9835(16) 0.5016(9) 0.1885(8) 0.036(2) Uani 0.346(17) . 2
H12a H 1.1233(16) 0.4982(9) 0.1458(8) 0.043(3) Uiso 0.346(17) R 2
H12b H 0.9482(16) 0.4169(9) 0.1942(8) 0.043(3) Uiso 0.346(17) R 2
H1 H 0.775(3) 1.052(2) 0.580(2) 0.032(5) Uiso 1.000000 . .
H2 H 0.746(4) 1.270(2) 0.591(2) 0.044(6) Uiso 1.000000 . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O1 2.7170(14) . ?
K1 N1 3.1128(13) 2_676 ?
K1 N1 2.7220(14) . ?
K1 C1 2.9896(15) 2_676 ?
K1 C1 3.3500(15) 2_776 ?
K1 C1 3.2255(18) . ?
K1 C2 3.1939(17) 2_676 ?
K1 C2 3.1188(17) 2_776 ?
K1 H7a 2.992(4) . ?
K1 C4 3.2543(18) 2_676 ?
K1 C3 3.0986(17) 2_676 ?
K1 H1 2.87(2) . ?
O1 C10 1.425(2) . ?
O1 C14 1.420(2) . ?
N1 C1 1.317(2) . ?
N1 C5 1.475(2) . ?
C1 C2 1.394(3) . ?
C1 H1 0.97(2) . ?
C2 C3 1.425(3) . ?
C2 H2 0.91(2) . ?
C6 C5 1.536(2) . ?
C6 C7 1.526(2) . ?
C6 C9 1.539(2) . ?
C6 C8 1.530(2) . ?
C5 H5 0.9800 . ?
C5 C4 1.508(2) . ?
C7 H7a 0.9600 . ?
C7 H7b 0.9600 . ?
C7 H7c 0.9600 . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C10 C11 1.510(3) . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
C4 H4 0.9800 . ?
C4 C3 1.339(3) . ?
C8 H8a 0.9600 . ?
C8 H8b 0.9600 . ?
C8 H8c 0.9600 . ?
C3 H3 0.9800 . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C14 H14c 0.9700 . ?
C14 H14d 0.9700 . ?
C14 C13 1.447(5) . ?
C14 C12 1.522(7) . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C11 H11c 0.9700 . ?
C11 H11d 0.9700 . ?
C11 C13 1.573(6) . ?
C11 C12 1.475(8) . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C12 H12a 0.9700 . ?
C12 H12b 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 K1 O1 122.73(4) 2_676 . ?
N1 K1 O1 116.86(5) . . ?
C1 K1 O1 101.02(4) 2_776 . ?
C1 K1 O1 139.29(5) . . ?
C1 K1 O1 99.00(4) 2_676 . ?
C1 K1 N1 76.40(4) . 2_676 ?
C1 K1 N1 69.16(4) 2_776 . ?
C1 K1 N1 86.56(4) 2_676 . ?
C1 K1 N1 24.83(4) 2_676 2_676 ?
C1 K1 N1 135.36(4) 2_776 2_676 ?
C1 K1 N1 23.71(4) . . ?
C2 K1 O1 81.31(5) 2_776 . ?
C2 K1 O1 78.37(5) 2_676 . ?
C2 K1 N1 91.10(5) 2_776 . ?
C2 K1 N1 155.45(4) 2_776 2_676 ?
C2 K1 N1 109.62(5) 2_676 . ?
C2 K1 N1 44.96(4) 2_676 2_676 ?
C2 K1 C1 24.56(4) 2_776 2_776 ?
C2 K1 C1 178.27(5) 2_676 2_776 ?
C2 K1 C1 177.52(5) 2_776 2_676 ?
C2 K1 C1 115.79(4) 2_676 . ?
C2 K1 C1 88.17(4) 2_776 . ?
C2 K1 C1 25.79(5) 2_676 2_676 ?
H7a K1 O1 64.12(18) . . ?
H7a K1 N1 53.40(14) . . ?
H7a K1 N1 117.44(12) . 2_676 ?
H7a K1 C1 71.8(3) . 2_776 ?
H7a K1 C1 75.18(18) . . ?
H7a K1 C1 102.3(2) . 2_676 ?
H7a K1 C2 75.6(2) . 2_776 ?
H7a K1 C2 106.5(3) . 2_676 ?
C4 K1 O1 102.68(5) 2_676 . ?
C4 K1 N1 44.78(4) 2_676 2_676 ?
C4 K1 N1 126.27(4) 2_676 . ?
C4 K1 C1 50.97(5) 2_676 2_676 ?
C4 K1 C1 113.45(4) 2_676 . ?
C4 K1 C1 138.26(5) 2_676 2_776 ?
C4 K1 C2 131.41(5) 2_676 2_776 ?
C4 K1 C2 43.44(5) 2_676 2_676 ?
C4 K1 H7a 149.9(3) 2_676 . ?
C3 K1 O1 80.54(5) 2_676 . ?
C3 K1 N1 53.28(4) 2_676 2_676 ?
C3 K1 N1 132.19(4) 2_676 . ?
C3 K1 C1 45.76(5) 2_676 2_676 ?
C3 K1 C1 155.52(5) 2_676 2_776 ?
C3 K1 C1 129.52(4) 2_676 . ?
C3 K1 C2 136.62(5) 2_676 2_776 ?
C3 K1 C2 26.12(5) 2_676 2_676 ?
C3 K1 H7a 128.5(3) 2_676 . ?
C3 K1 C4 24.18(5) 2_676 2_676 ?
H1 K1 O1 154.3(4) . . ?
H1 K1 N1 73.5(4) . 2_676 ?
H1 K1 N1 40.8(4) . . ?
H1 K1 C1 92.6(4) . 2_676 ?
H1 K1 C1 62.4(4) . 2_776 ?
H1 K1 C1 17.1(4) . . ?
H1 K1 C2 86.1(4) . 2_776 ?
H1 K1 C2 117.6(4) . 2_676 ?
H1 K1 H7a 91.1(5) . . ?
H1 K1 C4 102.5(4) . 2_676 ?
H1 K1 C3 123.0(4) . 2_676 ?
C10 O1 K1 122.33(11) . . ?
C14 O1 K1 129.26(12) . . ?
C14 O1 C10 108.17(14) . . ?
C1 N1 K1 72.35(8) . 2_676 ?
C1 N1 K1 100.11(10) . . ?
C5 N1 K1 103.38(9) . 2_676 ?
C5 N1 K1 146.54(10) . . ?
C5 N1 C1 110.91(13) . . ?
N1 C1 K1 110.63(10) . 2_776 ?
N1 C1 K1 56.18(9) . . ?
N1 C1 K1 82.82(9) . 2_676 ?
C2 C1 K1 68.40(9) . 2_776 ?
C2 C1 K1 174.57(11) . . ?
C2 C1 K1 85.31(10) . 2_676 ?
C2 C1 N1 125.62(16) . . ?
H1 C1 K1 60.1(12) . . ?
H1 C1 K1 97.7(12) . 2_676 ?
H1 C1 K1 96.2(12) . 2_776 ?
H1 C1 N1 116.3(12) . . ?
H1 C1 C2 117.8(12) . . ?
C1 C2 K1 87.04(10) . 2_776 ?
C1 C2 K1 68.89(9) . 2_676 ?
C3 C2 K1 117.71(12) . 2_776 ?
C3 C2 K1 73.20(9) . 2_676 ?
C3 C2 C1 114.34(16) . . ?
H2 C2 K1 85.9(15) . 2_776 ?
H2 C2 K1 107.4(15) . 2_676 ?
H2 C2 C1 120.6(15) . . ?
H2 C2 C3 120.9(15) . . ?
C7 C6 C5 109.77(14) . . ?
C9 C6 C5 110.38(14) . . ?
C9 C6 C7 108.88(15) . . ?
C8 C6 C5 109.75(15) . . ?
C8 C6 C7 108.66(15) . . ?
C8 C6 C9 109.37(15) . . ?
C6 C5 N1 111.52(13) . . ?
H5 C5 N1 106.66(8) . . ?
H5 C5 C6 106.66(8) . . ?
C4 C5 N1 109.00(13) . . ?
C4 C5 C6 115.82(14) . . ?
C4 C5 H5 106.66(9) . . ?
H7a C7 C6 109.5 . . ?
H7b C7 C6 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 C6 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
C7 H7a K1 158.8(7) . . ?
H10a C10 O1 110.50(11) . . ?
H10b C10 O1 110.50(10) . . ?
H10b C10 H10a 108.7 . . ?
C11 C10 O1 106.17(16) . . ?
C11 C10 H10a 110.50(14) . . ?
C11 C10 H10b 110.50(12) . . ?
H9a C9 C6 109.5 . . ?
H9b C9 C6 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C6 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
C5 C4 K1 96.58(10) . 2_676 ?
H4 C4 K1 120.22(3) . 2_676 ?
H4 C4 C5 120.22(9) . . ?
C3 C4 K1 71.38(10) . 2_676 ?
C3 C4 C5 115.24(16) . . ?
C3 C4 H4 120.22(11) . . ?
H8a C8 C6 109.5 . . ?
H8b C8 C6 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C6 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
C2 C3 K1 80.67(10) . 2_676 ?
C4 C3 K1 84.44(11) . 2_676 ?
C4 C3 C2 119.37(16) . . ?
H3 C3 K1 119.27(3) . 2_676 ?
H3 C3 C2 119.27(10) . . ?
H3 C3 C4 119.27(11) . . ?
H14b C14 H14a 109.1 . . ?
H14d C14 H14c 108.5 . . ?
C13 C14 H14a 111.1(4) . . ?
C13 C14 H14b 111.1(6) . . ?
C12 C14 H14c 110.2(5) . . ?
C12 C14 H14d 110.2(4) . . ?
H11b C11 H11a 109.2 . . ?
H11d C11 H11c 109.0 . . ?
C13 C11 H11a 111.3(5) . . ?
C13 C11 H11b 111.3(4) . . ?
C12 C11 H11c 111.0(4) . . ?
C12 C11 H11d 111.0(5) . . ?
C11 C13 C14 103.8(3) . . ?
H13b C13 H13a 109.0 . . ?
C11 C12 C14 105.0(4) . . ?
H12b C12 H12a 108.8 . . ?
C1 H1 K1 102.8(14) . . ?

_olex2_submission_original_sample_id RMSO2
_olex2_submission_special_instructions 'No special instructions were received'

#===END
_chemical_properties_physical    
'Moisture-sensitive, Hygroscopic, Oxygen-sensitive'
