# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_6215
_database_code_depnum_ccdc_archive 'CCDC 1992767'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2020-03-25 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;

#Crystallographer: Brian C. Manor


_audit_creation_date             2017-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_formula_moiety         'C32 H40 K N O6'
_chemical_formula_sum            'C32 H40 K N O6'
_chemical_formula_weight         573.75

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'

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

_cell_length_a                   9.4575(6)
_cell_length_b                   13.1739(8)
_cell_length_c                   12.1272(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.138(2)
_cell_angle_gamma                90
_cell_volume                     1482.49(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.95
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       prism
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            53265
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         2.948
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6670
_reflns_number_total             6814
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX3 v2016.1-0'
_computing_data_reduction        'Bruker SAINT v8.37A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(2)
_refine_ls_extinction_coef       0.075(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6814
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.064
_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)+(0.0328P)²+0.2295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0587
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.07092(3) 0.63812(3) 0.46755(3) 0.01753(8) Uani 1 1 d . . . . .
O1 O -0.08713(12) 0.60630(9) 0.24681(9) 0.0192(2) Uani 1 1 d . . . . .
O2 O -0.22409(12) 0.60289(9) 0.43226(10) 0.0204(2) Uani 1 1 d . . . . .
O3 O -0.06161(12) 0.61814(9) 0.65262(9) 0.0194(2) Uani 1 1 d . . . . .
O4 O 0.21616(12) 0.70301(9) 0.67863(10) 0.0205(2) Uani 1 1 d . . . . .
O5 O 0.35984(12) 0.70194(9) 0.49401(10) 0.0206(2) Uani 1 1 d . . . . .
O6 O 0.18145(12) 0.70034(9) 0.28053(9) 0.0196(2) Uani 1 1 d . . . . .
N1 N 0.45930(13) 0.40546(10) 0.78460(10) 0.0152(2) Uani 1 1 d . . . . .
C1 C 0.31786(16) 0.39044(12) 0.75183(12) 0.0158(3) Uani 1 1 d . . . . .
H1 H 0.2624 0.3742 0.8049 0.021 Uiso 1 1 calc R . . . .
C2 C 0.25058(16) 0.39914(11) 0.63578(12) 0.0152(3) Uani 1 1 d . . . . .
C3 C 0.32582(17) 0.43359(12) 0.55234(13) 0.0178(3) Uani 1 1 d . . . . .
H3 H 0.4221 0.4523 0.5732 0.024 Uiso 1 1 calc R . . . .
C4 C 0.2586(2) 0.43989(13) 0.44056(13) 0.0229(3) Uani 1 1 d . . . . .
H4 H 0.3112 0.4619 0.3877 0.030 Uiso 1 1 calc R . . . .
C5 C 0.1145(2) 0.41405(13) 0.40542(14) 0.0248(4) Uani 1 1 d . . . . .
H5 H 0.0704 0.4187 0.3301 0.033 Uiso 1 1 calc R . . . .
C6 C 0.03753(18) 0.38091(13) 0.48629(14) 0.0230(3) Uani 1 1 d . . . . .
H6 H -0.0591 0.3634 0.4645 0.031 Uiso 1 1 calc R . . . .
C7 C 0.10350(17) 0.37385(12) 0.59847(13) 0.0191(3) Uani 1 1 d . . . . .
H7 H 0.0498 0.3519 0.6506 0.025 Uiso 1 1 calc R . . . .
C8 C 0.52947(16) 0.39705(11) 0.89087(12) 0.0153(3) Uani 1 1 d . . . . .
C9 C 0.68463(16) 0.41070(12) 0.91594(12) 0.0150(3) Uani 1 1 d . . . . .
C10 C 0.76786(17) 0.39570(12) 1.02498(12) 0.0175(3) Uani 1 1 d . . . . .
H10 H 0.7218 0.3796 1.0839 0.023 Uiso 1 1 calc R . . . .
C11 C 0.91673(17) 0.40450(13) 1.04568(13) 0.0207(3) Uani 1 1 d . . . . .
H11 H 0.9685 0.3944 1.1182 0.028 Uiso 1 1 calc R . . . .
C12 C 0.99036(17) 0.42811(13) 0.96002(14) 0.0211(3) Uani 1 1 d . . . . .
H12 H 1.0903 0.4331 0.9743 0.028 Uiso 1 1 calc R . . . .
C13 C 0.91015(17) 0.44404(12) 0.85225(13) 0.0195(3) Uani 1 1 d . . . . .
H13 H 0.9573 0.4602 0.7940 0.026 Uiso 1 1 calc R . . . .
C14 C 0.76159(17) 0.43613(12) 0.83071(12) 0.0176(3) Uani 1 1 d . . . . .
H14 H 0.7108 0.4479 0.7582 0.023 Uiso 1 1 calc R . . . .
C15 C 0.45363(16) 0.36935(12) 0.98361(12) 0.0155(3) Uani 1 1 d . . . . .
C16 C 0.42275(17) 0.44252(13) 1.05907(13) 0.0205(3) Uani 1 1 d . . . . .
H16 H 0.4502 0.5096 1.0516 0.027 Uiso 1 1 calc R . . . .
C17 C 0.35141(18) 0.41640(16) 1.14526(14) 0.0264(4) Uani 1 1 d . . . . .
H17 H 0.3340 0.4656 1.1960 0.035 Uiso 1 1 calc R . . . .
C18 C 0.30630(18) 0.31761(16) 1.15587(14) 0.0271(4) Uani 1 1 d . . . . .
H18 H 0.2568 0.3008 1.2125 0.036 Uiso 1 1 calc R . . . .
C19 C 0.33504(19) 0.24391(15) 1.08196(14) 0.0280(4) Uani 1 1 d . . . . .
H19 H 0.3053 0.1773 1.0889 0.037 Uiso 1 1 calc R . . . .
C20 C 0.40871(19) 0.26989(13) 0.99712(13) 0.0228(3) Uani 1 1 d . . . . .
H20 H 0.4285 0.2198 0.9482 0.030 Uiso 1 1 calc R . . . .
C21 C -0.23999(17) 0.60426(13) 0.23537(14) 0.0206(3) Uani 1 1 d . . . . .
H21a H -0.2831 0.5715 0.1653 0.027 Uiso 1 1 calc R . . . .
H21b H -0.2770 0.6730 0.2343 0.027 Uiso 1 1 calc R . . . .
C22 C -0.27766(17) 0.54682(13) 0.33276(14) 0.0209(3) Uani 1 1 d . . . . .
H22a H -0.3813 0.5391 0.3230 0.028 Uiso 1 1 calc R . . . .
H22b H -0.2344 0.4798 0.3376 0.028 Uiso 1 1 calc R . . . .
C23 C -0.27571(17) 0.56769(13) 0.52796(15) 0.0219(3) Uani 1 1 d . . . . .
H23a H -0.2461 0.4979 0.5443 0.029 Uiso 1 1 calc R . . . .
H23b H -0.3801 0.5706 0.5141 0.029 Uiso 1 1 calc R . . . .
C24 C -0.21338(16) 0.63506(14) 0.62514(13) 0.0206(3) Uani 1 1 d . . . . .
H24a H -0.2329 0.7056 0.6050 0.027 Uiso 1 1 calc R . . . .
H24b H -0.2568 0.6195 0.6894 0.027 Uiso 1 1 calc R . . . .
C25 C 0.00434(18) 0.67350(12) 0.75011(14) 0.0207(3) Uani 1 1 d . . . . .
H25a H -0.0330 0.6504 0.8149 0.027 Uiso 1 1 calc R . . . .
H25b H -0.0169 0.7453 0.7395 0.027 Uiso 1 1 calc R . . . .
C26 C 0.16392(18) 0.65665(12) 0.76914(13) 0.0215(3) Uani 1 1 d . . . . .
H26a H 0.2101 0.6866 0.8400 0.029 Uiso 1 1 calc R . . . .
H26b H 0.1849 0.5845 0.7716 0.029 Uiso 1 1 calc R . . . .
C27 C 0.36899(17) 0.69467(14) 0.69196(15) 0.0242(3) Uani 1 1 d . . . . .
H27a H 0.3966 0.6239 0.6902 0.032 Uiso 1 1 calc R . . . .
H27b H 0.4152 0.7232 0.7636 0.032 Uiso 1 1 calc R . . . .
C28 C 0.41528(17) 0.75140(14) 0.59776(15) 0.0231(3) Uani 1 1 d . . . . .
H28a H 0.3796 0.8206 0.5955 0.031 Uiso 1 1 calc R . . . .
H28b H 0.5197 0.7537 0.6099 0.031 Uiso 1 1 calc R . . . .
C29 C 0.39755(17) 0.75506(13) 0.40129(15) 0.0224(3) Uani 1 1 d . . . . .
H29a H 0.5016 0.7582 0.4098 0.030 Uiso 1 1 calc R . . . .
H29b H 0.3609 0.8239 0.3990 0.030 Uiso 1 1 calc R . . . .
C30 C 0.33437(17) 0.70100(13) 0.29436(15) 0.0217(3) Uani 1 1 d . . . . .
H30a H 0.3627 0.7351 0.2311 0.029 Uiso 1 1 calc R . . . .
H30b H 0.3702 0.6319 0.2970 0.029 Uiso 1 1 calc R . . . .
C31 C 0.11567(18) 0.66231(13) 0.17270(14) 0.0220(3) Uani 1 1 d . . . . .
H31a H 0.1458 0.5928 0.1646 0.029 Uiso 1 1 calc R . . . .
H31b H 0.1453 0.7028 0.1143 0.029 Uiso 1 1 calc R . . . .
C32 C -0.04536(18) 0.66681(12) 0.16093(14) 0.0210(3) Uani 1 1 d . . . . .
H32a H -0.0757 0.7365 0.1676 0.028 Uiso 1 1 calc R . . . .
H32b H -0.0913 0.6416 0.0876 0.028 Uiso 1 1 calc R . . . .


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 2.8339(12) . ?
K1 O2 2.7789(11) . ?
K1 O3 2.7864(12) . ?
K1 O4 2.7949(12) . ?
K1 O5 2.8173(12) . ?
K1 O6 2.7973(12) . ?
K1 C4 3.2098(17) . ?
K1 C5 3.0937(17) . ?
K1 C6 3.4377(18) 2_556 ?
K1 C6 3.4148(17) . ?
K1 C7 3.5350(17) 2_556 ?
O1 C21 1.4256(19) . ?
O1 C32 1.427(2) . ?
O2 C22 1.422(2) . ?
O2 C23 1.421(2) . ?
O3 C24 1.4269(17) . ?
O3 C25 1.4260(19) . ?
O4 C26 1.425(2) . ?
O4 C27 1.4273(19) . ?
O5 C28 1.424(2) . ?
O5 C29 1.427(2) . ?
O6 C30 1.4234(19) . ?
O6 C31 1.4260(19) . ?
N1 C1 1.3346(19) . ?
N1 C8 1.3353(18) . ?
C1 C2 1.433(2) . ?
C2 C3 1.419(2) . ?
C2 C7 1.417(2) . ?
C3 C4 1.384(2) . ?
C4 C5 1.390(3) . ?
C5 C6 1.399(3) . ?
C6 K1 3.4377(18) 2_546 ?
C6 C7 1.386(2) . ?
C7 K1 3.5350(17) 2_546 ?
C8 C9 1.451(2) . ?
C8 C15 1.491(2) . ?
C9 C10 1.416(2) . ?
C9 C14 1.415(2) . ?
C10 C11 1.386(2) . ?
C11 C12 1.393(2) . ?
C12 C13 1.395(2) . ?
C13 C14 1.382(2) . ?
C15 C16 1.398(2) . ?
C15 C20 1.397(2) . ?
C16 C17 1.392(2) . ?
C17 C18 1.383(3) . ?
C18 C19 1.383(3) . ?
C19 C20 1.392(2) . ?
C21 C22 1.502(2) . ?
C23 C24 1.502(2) . ?
C25 C26 1.499(2) . ?
C27 C28 1.499(3) . ?
C29 C30 1.499(2) . ?
C31 C32 1.503(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K1 C4 89.11(4) . . ?
O1 K1 C5 72.52(4) . . ?
O1 K1 C6 82.96(4) . . ?
O1 K1 C6 99.90(4) . 2_556 ?
O1 K1 C7 77.18(4) . 2_556 ?
O2 K1 O1 59.94(3) . . ?
O2 K1 O3 60.91(3) . . ?
O2 K1 O4 119.56(3) . . ?
O2 K1 O5 171.99(4) . . ?
O2 K1 O6 116.45(3) . . ?
O2 K1 C4 114.02(4) . . ?
O2 K1 C5 88.86(4) . . ?
O2 K1 C6 75.02(4) . . ?
O2 K1 C6 81.85(4) . 2_556 ?
O2 K1 C7 72.61(4) . 2_556 ?
O3 K1 O1 120.64(3) . . ?
O3 K1 O4 60.60(3) . . ?
O3 K1 O5 120.91(3) . . ?
O3 K1 O6 167.81(4) . . ?
O3 K1 C4 110.43(4) . . ?
O3 K1 C5 102.00(4) . . ?
O3 K1 C6 77.93(4) . . ?
O3 K1 C6 76.23(4) . 2_556 ?
O3 K1 C7 90.15(4) . 2_556 ?
O4 K1 O1 170.63(4) . . ?
O4 K1 O5 60.67(3) . . ?
O4 K1 O6 117.29(4) . . ?
O4 K1 C4 99.13(4) . . ?
O4 K1 C5 116.74(4) . . ?
O4 K1 C6 71.07(4) . 2_556 ?
O4 K1 C6 106.14(4) . . ?
O4 K1 C7 93.67(4) . 2_556 ?
O5 K1 O1 118.34(4) . . ?
O5 K1 C4 73.20(4) . . ?
O5 K1 C5 98.08(4) . . ?
O5 K1 C6 112.87(4) . . ?
O5 K1 C6 90.98(4) . 2_556 ?
O5 K1 C7 99.41(4) . 2_556 ?
O6 K1 O1 59.26(3) . . ?
O6 K1 O5 59.92(3) . . ?
O6 K1 C4 81.66(4) . . ?
O6 K1 C5 89.65(4) . . ?
O6 K1 C6 113.49(4) . . ?
O6 K1 C6 91.68(4) . 2_556 ?
O6 K1 C7 77.88(4) . 2_556 ?
C4 K1 C6 164.13(4) . 2_556 ?
C4 K1 C6 42.23(4) . . ?
C4 K1 C7 159.18(4) . 2_556 ?
C5 K1 C4 25.38(5) . . ?
C5 K1 C6 24.19(5) . . ?
C5 K1 C6 170.20(4) . 2_556 ?
C5 K1 C7 149.47(4) . 2_556 ?
C6 K1 C6 151.412(13) . 2_556 ?
C6 K1 C7 147.32(4) . 2_556 ?
C6 K1 C7 22.88(4) 2_556 2_556 ?
C21 O1 K1 115.76(9) . . ?
C21 O1 C32 110.99(11) . . ?
C32 O1 K1 115.92(9) . . ?
C22 O2 K1 113.58(9) . . ?
C23 O2 K1 114.95(9) . . ?
C23 O2 C22 113.66(12) . . ?
C24 O3 K1 112.70(8) . . ?
C25 O3 K1 115.26(9) . . ?
C25 O3 C24 111.89(12) . . ?
C26 O4 K1 113.08(9) . . ?
C26 O4 C27 111.96(12) . . ?
C27 O4 K1 112.82(9) . . ?
C28 O5 K1 114.88(9) . . ?
C28 O5 C29 111.49(12) . . ?
C29 O5 K1 116.17(9) . . ?
C30 O6 K1 115.89(9) . . ?
C30 O6 C31 111.32(12) . . ?
C31 O6 K1 118.39(9) . . ?
C1 N1 C8 123.90(13) . . ?
N1 C1 C2 120.67(13) . . ?
C3 C2 C1 122.50(14) . . ?
C7 C2 C1 121.15(14) . . ?
C7 C2 C3 116.36(14) . . ?
C4 C3 C2 121.26(15) . . ?
C3 C4 K1 96.16(10) . . ?
C3 C4 C5 121.55(16) . . ?
C5 C4 K1 72.63(10) . . ?
C4 C5 K1 81.98(10) . . ?
C4 C5 C6 118.28(14) . . ?
C6 C5 K1 90.87(10) . . ?
K1 C6 K1 165.56(6) . 2_546 ?
C5 C6 K1 128.05(11) . 2_546 ?
C5 C6 K1 64.94(9) . . ?
C7 C6 K1 82.51(10) . 2_546 ?
C7 C6 K1 95.85(10) . . ?
C7 C6 C5 120.82(15) . . ?
C2 C7 K1 131.70(10) . 2_546 ?
C6 C7 K1 74.62(10) . 2_546 ?
C6 C7 C2 121.72(15) . . ?
N1 C8 C9 119.07(13) . . ?
N1 C8 C15 121.76(13) . . ?
C9 C8 C15 119.11(12) . . ?
C10 C9 C8 122.38(13) . . ?
C14 C9 C8 121.23(13) . . ?
C14 C9 C10 116.34(14) . . ?
C11 C10 C9 121.29(14) . . ?
C10 C11 C12 121.34(14) . . ?
C11 C12 C13 118.21(14) . . ?
C14 C13 C12 120.98(14) . . ?
C13 C14 C9 121.83(14) . . ?
C16 C15 C8 121.10(14) . . ?
C20 C15 C8 121.30(14) . . ?
C20 C15 C16 117.59(15) . . ?
C17 C16 C15 120.91(17) . . ?
C18 C17 C16 120.35(17) . . ?
C17 C18 C19 119.82(16) . . ?
C18 C19 C20 119.69(17) . . ?
C19 C20 C15 121.62(16) . . ?
O1 C21 C22 108.85(12) . . ?
O2 C22 C21 107.80(13) . . ?
O2 C23 C24 107.66(13) . . ?
O3 C24 C23 108.40(13) . . ?
O3 C25 C26 108.55(13) . . ?
O4 C26 C25 107.85(13) . . ?
O4 C27 C28 108.28(13) . . ?
O5 C28 C27 109.46(13) . . ?
O5 C29 C30 109.28(13) . . ?
O6 C30 C29 109.33(13) . . ?
O6 C31 C32 109.14(13) . . ?
O1 C32 C31 109.09(12) . . ?
####################################################################### 
# 
# 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_6235
_database_code_depnum_ccdc_archive 'CCDC 1992768'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2020-03-25 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;

# Crystallographer: Patrick J. Carroll

#Compound 4-Na

_audit_creation_date             2018-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_formula_moiety         'C26 H20 N, C12 H30 Na O6'
_chemical_formula_sum            'C38 H50 N Na O6'
_chemical_formula_weight         639.78

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   17.7615(7)
_cell_length_b                   11.8703(4)
_cell_length_c                   34.9201(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.040(2)
_cell_angle_gamma                90
_cell_volume                     7249.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9031
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            155046
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         1.184
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                12885
_reflns_number_total             16670
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         16670
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+3.4480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1048
_atom_sites_solution_hydrogens   geom
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.67627(6) 0.34662(9) 0.33402(3) 0.0151(2) Uani 1 1 d . . . . .
C1 C 0.72220(7) 0.38948(10) 0.31124(4) 0.0153(3) Uani 1 1 d . . . . .
C2 C 0.69614(7) 0.44066(10) 0.27225(4) 0.0155(3) Uani 1 1 d . . . . .
C3 C 0.63577(7) 0.51848(11) 0.26671(4) 0.0164(3) Uani 1 1 d . . . . .
H3 H 0.610849 0.535864 0.287934 0.020 Uiso 1 1 calc R . . . .
C4 C 0.61134(8) 0.57082(11) 0.23124(4) 0.0195(3) Uani 1 1 d . . . . .
H4 H 0.569823 0.622374 0.228329 0.023 Uiso 1 1 calc R . . . .
C5 C 0.64768(8) 0.54776(12) 0.19990(4) 0.0213(3) Uani 1 1 d . . . . .
H5 H 0.631627 0.583997 0.175593 0.026 Uiso 1 1 calc R . . . .
C6 C 0.70767(8) 0.47121(12) 0.20456(4) 0.0222(3) Uani 1 1 d . . . . .
H6 H 0.732808 0.455029 0.183305 0.027 Uiso 1 1 calc R . . . .
C7 C 0.73117(8) 0.41816(11) 0.24004(4) 0.0195(3) Uani 1 1 d . . . . .
H7 H 0.771931 0.365358 0.242577 0.023 Uiso 1 1 calc R . . . .
C8 C 0.80257(8) 0.40225(11) 0.33000(4) 0.0188(3) Uani 1 1 d . . . . .
C9 C 0.85854(8) 0.45594(12) 0.31228(5) 0.0256(3) Uani 1 1 d . . . . .
H9 H 0.844870 0.483579 0.286476 0.031 Uiso 1 1 calc R . . . .
C10 C 0.93324(9) 0.46929(14) 0.33175(6) 0.0365(4) Uani 1 1 d . . . . .
H10 H 0.969480 0.505687 0.318914 0.044 Uiso 1 1 calc R . . . .
C11 C 0.95595(9) 0.43086(15) 0.36931(6) 0.0394(4) Uani 1 1 d . . . . .
H11 H 1.007113 0.440605 0.382363 0.047 Uiso 1 1 calc R . . . .
C12 C 0.90242(9) 0.37786(14) 0.38748(5) 0.0326(4) Uani 1 1 d . . . . .
H12 H 0.916857 0.351341 0.413389 0.039 Uiso 1 1 calc R . . . .
C13 C 0.82785(8) 0.36299(12) 0.36827(4) 0.0234(3) Uani 1 1 d . . . . .
H13 H 0.792555 0.325083 0.381315 0.028 Uiso 1 1 calc R . . . .
C14 C 0.60215(7) 0.32036(10) 0.32779(4) 0.0149(2) Uani 1 1 d . . . . .
C15 C 0.55135(7) 0.31602(11) 0.28892(4) 0.0149(2) Uani 1 1 d . . . . .
C16 C 0.56934(8) 0.24710(12) 0.25939(4) 0.0209(3) Uani 1 1 d . . . . .
H16 H 0.613938 0.201521 0.264389 0.025 Uiso 1 1 calc R . . . .
C17 C 0.52366(8) 0.24370(13) 0.22300(4) 0.0263(3) Uani 1 1 d . . . . .
H17 H 0.537467 0.196618 0.203339 0.032 Uiso 1 1 calc R . . . .
C18 C 0.45807(9) 0.30840(14) 0.21508(4) 0.0273(3) Uani 1 1 d . . . . .
H18 H 0.426799 0.306073 0.190075 0.033 Uiso 1 1 calc R . . . .
C19 C 0.43840(8) 0.37661(13) 0.24395(4) 0.0264(3) Uani 1 1 d . . . . .
H19 H 0.393202 0.420872 0.238846 0.032 Uiso 1 1 calc R . . . .
C20 C 0.48463(8) 0.38043(12) 0.28033(4) 0.0206(3) Uani 1 1 d . . . . .
H20 H 0.470609 0.427879 0.299844 0.025 Uiso 1 1 calc R . . . .
C21 C 0.57022(7) 0.29155(10) 0.36244(4) 0.0158(3) Uani 1 1 d . . . . .
C22 C 0.61515(8) 0.30237(11) 0.40001(4) 0.0195(3) Uani 1 1 d . . . . .
H22 H 0.667437 0.322946 0.402303 0.023 Uiso 1 1 calc R . . . .
C23 C 0.58508(8) 0.28383(12) 0.43336(4) 0.0226(3) Uani 1 1 d . . . . .
H23 H 0.616967 0.291901 0.458037 0.027 Uiso 1 1 calc R . . . .
C24 C 0.50866(8) 0.25346(12) 0.43139(4) 0.0232(3) Uani 1 1 d . . . . .
H24 H 0.487729 0.242786 0.454379 0.028 Uiso 1 1 calc R . . . .
C25 C 0.46395(8) 0.23925(11) 0.39487(4) 0.0200(3) Uani 1 1 d . . . . .
H25 H 0.412004 0.217206 0.392950 0.024 Uiso 1 1 calc R . . . .
C26 C 0.49376(7) 0.25664(11) 0.36117(4) 0.0173(3) Uani 1 1 d . . . . .
H26 H 0.462003 0.244790 0.336654 0.021 Uiso 1 1 calc R . . . .
Na1 Na 0.89909(3) 0.93947(4) 0.29819(2) 0.01922(12) Uani 1 1 d . . . . .
O1 O 0.99765(6) 1.07243(9) 0.28994(3) 0.0277(2) Uani 1 1 d . . . . .
O2 O 1.01874(6) 0.85635(10) 0.31888(4) 0.0384(3) Uani 1 1 d . . . . .
C27 C 1.06952(9) 1.03763(15) 0.31075(5) 0.0371(4) Uani 1 1 d . . . . .
H27a H 1.072833 1.055478 0.338692 0.044 Uiso 1 1 calc R . . . .
H27b H 1.110894 1.078725 0.301040 0.044 Uiso 1 1 calc R . . . .
C28 C 1.07910(10) 0.91605(16) 0.30587(6) 0.0441(5) Uani 1 1 d . . . . .
H28a H 1.078958 0.898858 0.278121 0.053 Uiso 1 1 calc R . . . .
H28b H 1.128840 0.891711 0.320992 0.053 Uiso 1 1 calc R . . . .
C29 C 0.98677(11) 1.19086(14) 0.29517(7) 0.0470(5) Uani 1 1 d . . . . .
H29a H 0.935538 1.212639 0.281999 0.070 Uiso 1 1 calc GR . . . .
H29b H 1.025212 1.233180 0.284093 0.070 Uiso 1 1 calc GR . . . .
H29c H 0.992119 1.207629 0.322992 0.070 Uiso 1 1 calc GR . . . .
C30 C 1.03593(12) 0.74270(15) 0.32588(6) 0.0487(5) Uani 1 1 d . . . . .
H30a H 0.995366 0.707227 0.337429 0.073 Uiso 1 1 calc GR . . . .
H30b H 1.084718 0.735933 0.343822 0.073 Uiso 1 1 calc GR . . . .
H30c H 1.039796 0.705119 0.301312 0.073 Uiso 1 1 calc GR . . . .
O3 O 0.86705(5) 0.88825(8) 0.23206(3) 0.0209(2) Uani 1 1 d . . . . .
O4 O 0.79631(6) 0.80492(8) 0.28964(3) 0.0246(2) Uani 1 1 d . . . . .
C31 C 0.80333(8) 0.81413(12) 0.22261(4) 0.0231(3) Uani 1 1 d . . . . .
H31a H 0.808074 0.769571 0.199181 0.028 Uiso 1 1 calc R . . . .
H31b H 0.755285 0.858068 0.217092 0.028 Uiso 1 1 calc R . . . .
C32 C 0.80195(9) 0.73726(12) 0.25647(4) 0.0245(3) Uani 1 1 d . . . . .
H32a H 0.757634 0.685598 0.250856 0.029 Uiso 1 1 calc R . . . .
H32b H 0.849242 0.691495 0.261458 0.029 Uiso 1 1 calc R . . . .
C33 C 0.87638(9) 0.95854(13) 0.20003(4) 0.0269(3) Uani 1 1 d . . . . .
H33a H 0.827962 0.996598 0.190058 0.040 Uiso 1 1 calc GR . . . .
H33b H 0.891551 0.912349 0.179394 0.040 Uiso 1 1 calc GR . . . .
H33c H 0.916014 1.014920 0.208664 0.040 Uiso 1 1 calc GR . . . .
C34 C 0.77826(10) 0.73922(13) 0.32102(5) 0.0322(4) Uani 1 1 d . . . . .
H34a H 0.819163 0.684425 0.329233 0.048 Uiso 1 1 calc GR . . . .
H34b H 0.729941 0.699322 0.312505 0.048 Uiso 1 1 calc GR . . . .
H34c H 0.773287 0.788775 0.342887 0.048 Uiso 1 1 calc GR . . . .
O5 O 0.82014(6) 1.09478(8) 0.30103(3) 0.0229(2) Uani 1 1 d . . . . .
O6 O 0.87453(6) 0.95866(8) 0.36283(3) 0.0251(2) Uani 1 1 d . . . . .
C35 C 0.78036(9) 1.08590(13) 0.33292(4) 0.0264(3) Uani 1 1 d . . . . .
H35a H 0.742685 1.023743 0.328468 0.032 Uiso 1 1 calc R . . . .
H35b H 0.752808 1.156867 0.336073 0.032 Uiso 1 1 calc R . . . .
C36 C 0.83882(9) 1.06299(13) 0.36852(4) 0.0280(3) Uani 1 1 d . . . . .
H36a H 0.877290 1.124147 0.372512 0.034 Uiso 1 1 calc R . . . .
H36b H 0.813951 1.058823 0.391744 0.034 Uiso 1 1 calc R . . . .
C37 C 0.77001(9) 1.11932(13) 0.26566(4) 0.0269(3) Uani 1 1 d . . . . .
H37a H 0.799721 1.127876 0.244685 0.040 Uiso 1 1 calc GR . . . .
H37b H 0.742414 1.189437 0.268561 0.040 Uiso 1 1 calc GR . . . .
H37c H 0.733309 1.057580 0.259361 0.040 Uiso 1 1 calc GR . . . .
C38 C 0.93604(10) 0.93267(15) 0.39342(4) 0.0338(4) Uani 1 1 d . . . . .
H38a H 0.958121 0.859725 0.388275 0.051 Uiso 1 1 calc GR . . . .
H38b H 0.917062 0.929104 0.418118 0.051 Uiso 1 1 calc GR . . . .
H38c H 0.975318 0.991269 0.394958 0.051 Uiso 1 1 calc GR . . . .
N1' N 0.79906(6) 0.19400(9) 0.59082(3) 0.0149(2) Uani 1 1 d . . . . .
C1' C 0.78683(7) 0.30422(11) 0.58528(4) 0.0150(2) Uani 1 1 d . . . . .
C2' C 0.80417(7) 0.36890(11) 0.55140(4) 0.0153(3) Uani 1 1 d . . . . .
C3' C 0.78188(7) 0.32718(11) 0.51360(4) 0.0178(3) Uani 1 1 d . . . . .
H3' H 0.751173 0.261267 0.509642 0.021 Uiso 1 1 calc R . . . .
C4' C 0.80366(8) 0.38001(12) 0.48182(4) 0.0222(3) Uani 1 1 d . . . . .
H4' H 0.788360 0.349509 0.456502 0.027 Uiso 1 1 calc R . . . .
C5' C 0.84758(9) 0.47696(12) 0.48682(4) 0.0254(3) Uani 1 1 d . . . . .
H5' H 0.863624 0.512048 0.465155 0.030 Uiso 1 1 calc R . . . .
C6' C 0.86793(9) 0.52239(12) 0.52375(4) 0.0255(3) Uani 1 1 d . . . . .
H6' H 0.896997 0.589940 0.527318 0.031 Uiso 1 1 calc R . . . .
C7' C 0.84603(8) 0.46960(11) 0.55555(4) 0.0200(3) Uani 1 1 d . . . . .
H7' H 0.859689 0.502378 0.580620 0.024 Uiso 1 1 calc R . . . .
C8' C 0.74717(7) 0.35979(11) 0.61348(4) 0.0154(3) Uani 1 1 d . . . . .
C9' C 0.71849(8) 0.47086(11) 0.60906(4) 0.0195(3) Uani 1 1 d . . . . .
H9' H 0.726580 0.513886 0.587199 0.023 Uiso 1 1 calc R . . . .
C10' C 0.67879(8) 0.51873(12) 0.63585(4) 0.0240(3) Uani 1 1 d . . . . .
H10' H 0.660836 0.594012 0.632166 0.029 Uiso 1 1 calc R . . . .
C11' C 0.66494(8) 0.45860(13) 0.66781(4) 0.0240(3) Uani 1 1 d . . . . .
H11' H 0.637802 0.491881 0.686079 0.029 Uiso 1 1 calc R . . . .
C12' C 0.69150(8) 0.34847(12) 0.67269(4) 0.0206(3) Uani 1 1 d . . . . .
H12' H 0.681181 0.305444 0.694123 0.025 Uiso 1 1 calc R . . . .
C13' C 0.73283(7) 0.30075(11) 0.64668(4) 0.0173(3) Uani 1 1 d . . . . .
H13' H 0.752082 0.226388 0.651241 0.021 Uiso 1 1 calc R . . . .
C14' C 0.83778(7) 0.11926(11) 0.57292(4) 0.0149(2) Uani 1 1 d . . . . .
C15' C 0.89067(7) 0.14869(11) 0.54584(4) 0.0163(3) Uani 1 1 d . . . . .
C16' C 0.94293(7) 0.23735(11) 0.55469(4) 0.0182(3) Uani 1 1 d . . . . .
H16' H 0.945033 0.276717 0.578536 0.022 Uiso 1 1 calc R . . . .
C17' C 0.99160(8) 0.26920(12) 0.52963(5) 0.0254(3) Uani 1 1 d . . . . .
H17' H 1.025884 0.330380 0.536232 0.031 Uiso 1 1 calc R . . . .
C18' C 0.99032(10) 0.21186(13) 0.49491(5) 0.0318(4) Uani 1 1 d . . . . .
H18' H 1.023744 0.233158 0.477689 0.038 Uiso 1 1 calc R . . . .
C19' C 0.93990(10) 0.12348(13) 0.48567(5) 0.0322(4) Uani 1 1 d . . . . .
H19' H 0.938952 0.083558 0.462017 0.039 Uiso 1 1 calc R . . . .
C20' C 0.89050(9) 0.09228(12) 0.51061(4) 0.0231(3) Uani 1 1 d . . . . .
H20' H 0.855995 0.031561 0.503628 0.028 Uiso 1 1 calc R . . . .
C21' C 0.83138(7) 0.00218(11) 0.58513(4) 0.0145(2) Uani 1 1 d . . . . .
C22' C 0.77766(7) -0.02836(11) 0.60900(4) 0.0159(3) Uani 1 1 d . . . . .
H22' H 0.745112 0.028066 0.616434 0.019 Uiso 1 1 calc R . . . .
C23' C 0.77116(8) -0.13777(11) 0.62181(4) 0.0181(3) Uani 1 1 d . . . . .
H23' H 0.735000 -0.154520 0.638092 0.022 Uiso 1 1 calc R . . . .
C24' C 0.81680(8) -0.22350(11) 0.61119(4) 0.0203(3) Uani 1 1 d . . . . .
H24' H 0.811795 -0.298703 0.619707 0.024 Uiso 1 1 calc R . . . .
C25' C 0.86994(8) -0.19624(11) 0.58777(4) 0.0210(3) Uani 1 1 d . . . . .
H25' H 0.901777 -0.253671 0.580362 0.025 Uiso 1 1 calc R . . . .
C26' C 0.87735(8) -0.08655(11) 0.57500(4) 0.0180(3) Uani 1 1 d . . . . .
H26' H 0.914262 -0.070748 0.559055 0.022 Uiso 1 1 calc R . . . .
Na1' Na 0.60285(3) 0.77641(4) 0.43806(2) 0.01796(11) Uani 1 1 d . . . . .
O1' O 0.5758(4) 0.9003(8) 0.3841(3) 0.0202(10) Uani 0.55 1 d . U P A 1
O2' O 0.4715(5) 0.8387(7) 0.4309(2) 0.0263(11) Uani 0.55 1 d . U P A 1
C27' C 0.5046(4) 0.9571(7) 0.3816(2) 0.0320(12) Uani 0.55 1 d . U P A 1
H27a' H 0.487468 0.984713 0.354769 0.038 Uiso 0.55 1 calc R . P A 1
H27b' H 0.510633 1.022869 0.399326 0.038 Uiso 0.55 1 calc R . P A 1
C28' C 0.4461(4) 0.8785(7) 0.39259(19) 0.0323(13) Uani 0.55 1 d . U P A 1
H28a' H 0.396675 0.918177 0.391180 0.039 Uiso 0.55 1 calc R . P A 1
H28b' H 0.438398 0.814168 0.374267 0.039 Uiso 0.55 1 calc R . P A 1
C29' C 0.6317(3) 0.9683(9) 0.3706(3) 0.0308(12) Uani 0.55 1 d . U P A 1
H29a' H 0.638530 1.038389 0.385659 0.046 Uiso 0.55 1 calc GR . P A 1
H29b' H 0.614691 0.985938 0.343050 0.046 Uiso 0.55 1 calc GR . P A 1
H29c' H 0.680348 0.927494 0.373856 0.046 Uiso 0.55 1 calc GR . P A 1
C30' C 0.4136(4) 0.7811(5) 0.44638(19) 0.0351(12) Uani 0.55 1 d . U P A 1
H30a' H 0.399166 0.712580 0.431238 0.053 Uiso 0.55 1 calc GR . P A 1
H30b' H 0.368751 0.830111 0.445034 0.053 Uiso 0.55 1 calc GR . P A 1
H30c' H 0.432712 0.760979 0.473548 0.053 Uiso 0.55 1 calc GR . P A 1
O1" O 0.5592(6) 0.8956(12) 0.3878(5) 0.038(2) Uani 0.45 1 d . U P A 2
O2" O 0.4722(7) 0.8138(8) 0.4393(3) 0.0327(15) Uani 0.45 1 d . U P A 2
C27" C 0.4867(5) 0.9449(9) 0.3905(3) 0.051(2) Uani 0.45 1 d . U P A 2
H27a" H 0.462855 0.976028 0.364965 0.061 Uiso 0.45 1 calc R . P A 2
H27b" H 0.493642 1.007180 0.409683 0.061 Uiso 0.45 1 calc R . P A 2
C28" C 0.4371(6) 0.8577(9) 0.4027(3) 0.045(2) Uani 0.45 1 d . U P A 2
H28a" H 0.386673 0.890373 0.404782 0.054 Uiso 0.45 1 calc R . P A 2
H28b" H 0.429015 0.796432 0.383192 0.054 Uiso 0.45 1 calc R . P A 2
C29" C 0.6074(5) 0.9737(11) 0.3725(4) 0.048(2) Uani 0.45 1 d . U P A 2
H29a" H 0.610485 1.043900 0.387444 0.072 Uiso 0.45 1 calc GR . P A 2
H29b" H 0.586176 0.989290 0.345196 0.072 Uiso 0.45 1 calc GR . P A 2
H29c" H 0.658721 0.941400 0.374325 0.072 Uiso 0.45 1 calc GR . P A 2
C30" C 0.4212(5) 0.7431(7) 0.4556(2) 0.0438(17) Uani 0.45 1 d . U P A 2
H30a" H 0.400041 0.685706 0.436559 0.066 Uiso 0.45 1 calc GR . P A 2
H30b" H 0.379440 0.788602 0.462488 0.066 Uiso 0.45 1 calc GR . P A 2
H30c" H 0.448849 0.706225 0.479019 0.066 Uiso 0.45 1 calc GR . P A 2
O3' O 0.67095(6) 0.89661(9) 0.48587(3) 0.0263(2) Uani 1 1 d . . . . .
O4' O 0.61649(6) 0.68151(8) 0.49776(3) 0.0244(2) Uani 1 1 d . . . . .
C31' C 0.66171(10) 0.85884(14) 0.52351(4) 0.0305(3) Uani 1 1 d . . . . .
H31a' H 0.609967 0.878748 0.528217 0.037 Uiso 1 1 calc R . . . .
H31b' H 0.699679 0.896384 0.543584 0.037 Uiso 1 1 calc R . . . .
C32' C 0.67240(9) 0.73427(14) 0.52623(4) 0.0289(3) Uani 1 1 d . . . . .
H32a' H 0.724288 0.714221 0.521781 0.035 Uiso 1 1 calc R . . . .
H32b' H 0.666956 0.707958 0.552516 0.035 Uiso 1 1 calc R . . . .
C33' C 0.66491(12) 1.01588(14) 0.48281(6) 0.0429(4) Uani 1 1 d . . . . .
H33a' H 0.676117 1.039940 0.457547 0.064 Uiso 1 1 calc GR . . . .
H33b' H 0.701530 1.050787 0.503671 0.064 Uiso 1 1 calc GR . . . .
H33c' H 0.612926 1.039074 0.485087 0.064 Uiso 1 1 calc GR . . . .
C34' C 0.61795(12) 0.56165(13) 0.50167(5) 0.0377(4) Uani 1 1 d . . . . .
H34a' H 0.581867 0.528097 0.480279 0.057 Uiso 1 1 calc GR . . . .
H34b' H 0.603345 0.540761 0.526523 0.057 Uiso 1 1 calc GR . . . .
H34c' H 0.669622 0.533906 0.500889 0.057 Uiso 1 1 calc GR . . . .
O5' O 0.72022(6) 0.73299(8) 0.41539(3) 0.0245(2) Uani 1 1 d . . . . .
O6' O 0.58530(6) 0.60608(8) 0.40475(3) 0.0223(2) Uani 1 1 d . . . . .
C35' C 0.71781(9) 0.61794(12) 0.40324(4) 0.0255(3) Uani 1 1 d . . . . .
H35a' H 0.727412 0.567804 0.426237 0.031 Uiso 1 1 calc R . . . .
H35b' H 0.757804 0.603797 0.387310 0.031 Uiso 1 1 calc R . . . .
C36' C 0.64067(9) 0.59440(12) 0.37992(4) 0.0245(3) Uani 1 1 d . . . . .
H36a' H 0.629542 0.648065 0.357962 0.029 Uiso 1 1 calc R . . . .
H36b' H 0.639091 0.517051 0.369213 0.029 Uiso 1 1 calc R . . . .
C37' C 0.79284(9) 0.76276(15) 0.43723(5) 0.0353(4) Uani 1 1 d . . . . .
H37a' H 0.792806 0.842750 0.444176 0.053 Uiso 1 1 calc GR . . . .
H37b' H 0.832630 0.748813 0.421577 0.053 Uiso 1 1 calc GR . . . .
H37c' H 0.803080 0.717205 0.460977 0.053 Uiso 1 1 calc GR . . . .
C38' C 0.51109(9) 0.57053(13) 0.38628(5) 0.0311(4) Uani 1 1 d . . . . .
H38a' H 0.475357 0.577258 0.404608 0.047 Uiso 1 1 calc GR . . . .
H38b' H 0.513313 0.491863 0.378037 0.047 Uiso 1 1 calc GR . . . .
H38c' H 0.493626 0.618046 0.363517 0.047 Uiso 1 1 calc 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
N1 C1 1.3356(17) . ?
N1 C14 1.3333(16) . ?
C1 C2 1.4888(18) . ?
C1 C8 1.4711(18) . ?
C2 C3 1.4030(18) . ?
C2 C7 1.4027(18) . ?
C3 C4 1.3859(18) . ?
C4 C5 1.3911(19) . ?
C5 C6 1.388(2) . ?
C6 C7 1.388(2) . ?
C8 C9 1.411(2) . ?
C8 C13 1.413(2) . ?
C9 C10 1.390(2) . ?
C10 C11 1.381(3) . ?
C11 C12 1.383(3) . ?
C12 C13 1.388(2) . ?
C14 C15 1.4938(17) . ?
C14 C21 1.4638(18) . ?
C15 C16 1.3963(18) . ?
C15 C20 1.3983(18) . ?
C16 C17 1.384(2) . ?
C17 C18 1.383(2) . ?
C18 C19 1.384(2) . ?
C19 C20 1.388(2) . ?
C21 C22 1.4174(18) . ?
C21 C26 1.4131(18) . ?
C22 C23 1.3810(19) . ?
C23 C24 1.395(2) . ?
C24 C25 1.390(2) . ?
C25 C26 1.3874(19) . ?
Na1 O1 2.4113(11) . ?
Na1 O2 2.3402(12) . ?
Na1 O3 2.3599(11) . ?
Na1 O4 2.4048(11) . ?
Na1 O5 2.3288(11) . ?
Na1 O6 2.3832(11) . ?
O1 C27 1.4160(19) . ?
O1 C29 1.435(2) . ?
O2 C28 1.424(2) . ?
O2 C30 1.395(2) . ?
C27 C28 1.467(3) . ?
O3 C31 1.4261(16) . ?
O3 C33 1.4278(17) . ?
O4 C32 1.4274(16) . ?
O4 C34 1.4262(17) . ?
C31 C32 1.497(2) . ?
O5 C35 1.4230(18) . ?
O5 C37 1.4209(17) . ?
O6 C36 1.4210(17) . ?
O6 C38 1.4225(17) . ?
C35 C36 1.499(2) . ?
N1' C1' 1.3349(16) . ?
N1' C14' 1.3419(16) . ?
C1' C2' 1.4869(18) . ?
C1' C8' 1.4639(18) . ?
C2' C3' 1.4008(18) . ?
C2' C7' 1.4019(18) . ?
C3' C4' 1.3872(19) . ?
C4' C5' 1.384(2) . ?
C5' C6' 1.386(2) . ?
C6' C7' 1.388(2) . ?
C8' C9' 1.4121(18) . ?
C8' C13' 1.4153(18) . ?
C9' C10' 1.387(2) . ?
C10' C11' 1.383(2) . ?
C11' C12' 1.390(2) . ?
C12' C13' 1.3846(19) . ?
C14' C15' 1.4861(18) . ?
C14' C21' 1.4639(18) . ?
C15' C16' 1.4016(19) . ?
C15' C20' 1.4001(19) . ?
C16' C17' 1.386(2) . ?
C17' C18' 1.387(2) . ?
C18' C19' 1.381(2) . ?
C19' C20' 1.390(2) . ?
C21' C22' 1.4192(18) . ?
C21' C26' 1.4148(18) . ?
C22' C23' 1.3850(19) . ?
C23' C24' 1.3912(19) . ?
C24' C25' 1.390(2) . ?
C25' C26' 1.3900(19) . ?
Na1' O1' 2.372(10) . ?
Na1' O2' 2.418(9) . ?
Na1' O1" 2.281(14) . ?
Na1' O2" 2.370(12) . ?
Na1' O3' 2.3627(11) . ?
Na1' O4' 2.3448(11) . ?
Na1' O5' 2.4110(11) . ?
Na1' O6' 2.3263(11) . ?
O1' C27' 1.423(8) . ?
O1' C29' 1.422(8) . ?
O2' C28' 1.417(6) . ?
O2' C30' 1.419(8) . ?
C27' C28' 1.495(7) . ?
O1" C27" 1.434(11) . ?
O1" C29" 1.427(11) . ?
O2" C28" 1.420(8) . ?
O2" C30" 1.426(10) . ?
C27" C28" 1.470(10) . ?
O3' C31' 1.4251(18) . ?
O3' C33' 1.422(2) . ?
O4' C32' 1.4222(17) . ?
O4' C34' 1.4290(19) . ?
C31' C32' 1.492(2) . ?
O5' C35' 1.4286(17) . ?
O5' C37' 1.4238(18) . ?
O6' C36' 1.4266(17) . ?
O6' C38' 1.4265(18) . ?
C35' C36' 1.493(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 N1 C1 132.84(11) . . ?
N1 C1 C2 125.13(11) . . ?
N1 C1 C8 114.83(11) . . ?
C8 C1 C2 119.21(11) . . ?
C3 C2 C1 120.21(11) . . ?
C7 C2 C1 123.02(12) . . ?
C7 C2 C3 116.73(12) . . ?
C4 C3 C2 122.09(12) . . ?
C3 C4 C5 119.92(13) . . ?
C6 C5 C4 119.25(13) . . ?
C7 C6 C5 120.45(13) . . ?
C6 C7 C2 121.55(13) . . ?
C9 C8 C1 123.66(13) . . ?
C9 C8 C13 115.58(13) . . ?
C13 C8 C1 120.74(12) . . ?
C10 C9 C8 121.48(15) . . ?
C11 C10 C9 121.51(16) . . ?
C10 C11 C12 118.40(15) . . ?
C11 C12 C13 120.71(16) . . ?
C12 C13 C8 122.31(14) . . ?
N1 C14 C15 125.40(11) . . ?
N1 C14 C21 115.69(11) . . ?
C21 C14 C15 118.90(11) . . ?
C16 C15 C14 120.76(12) . . ?
C16 C15 C20 117.16(12) . . ?
C20 C15 C14 122.08(11) . . ?
C17 C16 C15 121.49(13) . . ?
C18 C17 C16 120.41(13) . . ?
C17 C18 C19 119.34(13) . . ?
C18 C19 C20 120.11(13) . . ?
C19 C20 C15 121.49(13) . . ?
C22 C21 C14 120.47(12) . . ?
C26 C21 C14 123.46(12) . . ?
C26 C21 C22 116.02(12) . . ?
C23 C22 C21 121.86(13) . . ?
C22 C23 C24 121.07(13) . . ?
C25 C24 C23 118.16(13) . . ?
C26 C25 C24 121.24(13) . . ?
C25 C26 C21 121.58(12) . . ?
O2 Na1 O1 70.96(4) . . ?
O2 Na1 O3 104.16(5) . . ?
O2 Na1 O4 112.78(4) . . ?
O2 Na1 O6 93.11(4) . . ?
O3 Na1 O1 96.19(4) . . ?
O3 Na1 O4 70.06(3) . . ?
O3 Na1 O6 153.99(4) . . ?
O4 Na1 O1 166.20(4) . . ?
O5 Na1 O1 86.68(4) . . ?
O5 Na1 O2 147.33(5) . . ?
O5 Na1 O3 101.61(4) . . ?
O5 Na1 O4 94.66(4) . . ?
O5 Na1 O6 70.92(4) . . ?
O6 Na1 O1 107.89(4) . . ?
O6 Na1 O4 85.45(4) . . ?
C27 O1 Na1 110.85(9) . . ?
C27 O1 C29 110.48(13) . . ?
C29 O1 Na1 120.62(10) . . ?
C28 O2 Na1 112.66(10) . . ?
C30 O2 Na1 128.39(12) . . ?
C30 O2 C28 112.53(14) . . ?
O1 C27 C28 109.87(14) . . ?
O2 C28 C27 110.10(14) . . ?
C31 O3 Na1 115.57(8) . . ?
C31 O3 C33 112.03(11) . . ?
C33 O3 Na1 125.09(8) . . ?
C32 O4 Na1 108.38(8) . . ?
C34 O4 Na1 122.36(9) . . ?
C34 O4 C32 111.89(11) . . ?
O3 C31 C32 108.36(11) . . ?
O4 C32 C31 108.13(11) . . ?
C35 O5 Na1 111.07(8) . . ?
C37 O5 Na1 114.59(8) . . ?
C37 O5 C35 111.96(11) . . ?
C36 O6 Na1 112.07(8) . . ?
C36 O6 C38 112.76(11) . . ?
C38 O6 Na1 116.56(9) . . ?
O5 C35 C36 107.21(12) . . ?
O6 C36 C35 107.67(12) . . ?
C1' N1' C14' 131.61(11) . . ?
N1' C1' C2' 124.78(11) . . ?
N1' C1' C8' 115.43(11) . . ?
C8' C1' C2' 119.56(11) . . ?
C3' C2' C1' 120.24(12) . . ?
C3' C2' C7' 117.16(12) . . ?
C7' C2' C1' 122.53(12) . . ?
C4' C3' C2' 121.45(13) . . ?
C5' C4' C3' 120.29(13) . . ?
C4' C5' C6' 119.39(13) . . ?
C5' C6' C7' 120.29(13) . . ?
C6' C7' C2' 121.31(13) . . ?
C9' C8' C1' 123.64(12) . . ?
C9' C8' C13' 116.03(12) . . ?
C13' C8' C1' 120.28(11) . . ?
C10' C9' C8' 121.65(13) . . ?
C11' C10' C9' 121.05(13) . . ?
C10' C11' C12' 118.69(13) . . ?
C13' C12' C11' 120.78(13) . . ?
C12' C13' C8' 121.77(13) . . ?
N1' C14' C15' 124.97(11) . . ?
N1' C14' C21' 114.82(11) . . ?
C21' C14' C15' 119.89(11) . . ?
C16' C15' C14' 120.27(12) . . ?
C20' C15' C14' 122.81(12) . . ?
C20' C15' C16' 116.91(12) . . ?
C17' C16' C15' 121.85(13) . . ?
C16' C17' C18' 120.08(14) . . ?
C19' C18' C17' 119.22(14) . . ?
C18' C19' C20' 120.71(14) . . ?
C19' C20' C15' 121.21(14) . . ?
C22' C21' C14' 120.52(11) . . ?
C26' C21' C14' 123.82(12) . . ?
C26' C21' C22' 115.66(12) . . ?
C23' C22' C21' 122.12(12) . . ?
C22' C23' C24' 120.96(12) . . ?
C25' C24' C23' 118.26(12) . . ?
C26' C25' C24' 121.24(13) . . ?
C25' C26' C21' 121.75(12) . . ?
O1' Na1' O2' 70.77(19) . . ?
O1' Na1' O5' 86.47(16) . . ?
O1" Na1' O2" 72.3(3) . . ?
O1" Na1' O3' 103.4(4) . . ?
O1" Na1' O4' 161.8(3) . . ?
O1" Na1' O5' 94.4(2) . . ?
O1" Na1' O6' 99.0(4) . . ?
O2" Na1' O5' 162.1(3) . . ?
O3' Na1' O1' 101.2(3) . . ?
O3' Na1' O2' 104.7(2) . . ?
O3' Na1' O2" 104.8(3) . . ?
O3' Na1' O5' 89.75(4) . . ?
O4' Na1' O1' 168.3(2) . . ?
O4' Na1' O2' 100.77(13) . . ?
O4' Na1' O2" 91.32(17) . . ?
O4' Na1' O3' 72.60(4) . . ?
O4' Na1' O5' 103.18(4) . . ?
O5' Na1' O2' 154.87(16) . . ?
O6' Na1' O1' 98.7(3) . . ?
O6' Na1' O2' 99.9(2) . . ?
O6' Na1' O2" 97.3(3) . . ?
O6' Na1' O3' 152.33(4) . . ?
O6' Na1' O4' 90.64(4) . . ?
O6' Na1' O5' 72.43(4) . . ?
C27' O1' Na1' 113.4(5) . . ?
C29' O1' Na1' 124.0(7) . . ?
C29' O1' C27' 112.0(7) . . ?
C28' O2' Na1' 110.0(5) . . ?
C28' O2' C30' 112.7(6) . . ?
C30' O2' Na1' 124.4(4) . . ?
O1' C27' C28' 109.8(6) . . ?
O2' C28' C27' 109.2(6) . . ?
C27" O1" Na1' 113.0(7) . . ?
C29" O1" Na1' 123.1(9) . . ?
C29" O1" C27" 111.4(10) . . ?
C28" O2" Na1' 109.3(7) . . ?
C28" O2" C30" 111.4(8) . . ?
C30" O2" Na1' 126.2(6) . . ?
O1" C27" C28" 108.8(8) . . ?
O2" C28" C27" 109.1(8) . . ?
C31' O3' Na1' 109.55(8) . . ?
C33' O3' Na1' 121.69(10) . . ?
C33' O3' C31' 111.30(12) . . ?
C32' O4' Na1' 111.18(8) . . ?
C32' O4' C34' 111.90(12) . . ?
C34' O4' Na1' 124.09(9) . . ?
O3' C31' C32' 109.69(12) . . ?
O4' C32' C31' 109.05(12) . . ?
C35' O5' Na1' 108.61(8) . . ?
C37' O5' Na1' 121.71(9) . . ?
C37' O5' C35' 111.95(12) . . ?
C36' O6' Na1' 109.99(8) . . ?
C38' O6' Na1' 121.05(9) . . ?
C38' O6' C36' 112.16(11) . . ?
O5' C35' C36' 108.54(11) . . ?
O6' C36' C35' 108.34(11) . . ?
####################################################################### 
# 
# 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_6233
_database_code_depnum_ccdc_archive 'CCDC 1992771'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2020-03-25 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;

#Crystallographer: Michael R. Gau

# Compound 2-Na

_audit_creation_date             2018-02-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_formula_moiety         'C12 H30 Na O6, C20 H16 N'
_chemical_formula_sum            'C32 H46 N Na O6'
_chemical_formula_weight         563.69

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

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

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

_cell_length_a                   11.6153(5)
_cell_length_b                   11.6198(5)
_cell_length_c                   12.6450(6)
_cell_angle_alpha                104.751(2)
_cell_angle_beta                 95.937(2)
_cell_angle_gamma                99.774(2)
_cell_volume                     1607.08(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.569
_cell_measurement_theta_min      2.712
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2016/2'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       needle
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40235
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.611
_diffrn_reflns_theta_min         1.685
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                6191
_reflns_number_total             7277
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.251
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         7277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0471
_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)+(0.0583P)²+0.8412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1277
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.23172(5) 0.19116(5) 0.81196(4) 0.02196(13) Uani 1 1 d . . . . .
O1 O 0.09849(9) 0.00023(9) 0.76168(9) 0.0299(2) Uani 1 1 d . . . . .
O2 O 0.31691(10) 0.04913(9) 0.68730(8) 0.0283(2) Uani 1 1 d . . . . .
O3 O 0.33923(10) 0.35204(10) 0.75995(10) 0.0344(3) Uani 1 1 d . . . . .
O4 O 0.09976(11) 0.25284(10) 0.68709(10) 0.0381(3) Uani 1 1 d . . . . .
O5 O 0.17756(9) 0.32317(9) 0.96649(8) 0.0240(2) Uani 1 1 d . . . . .
O6 O 0.32023(9) 0.15764(9) 0.97649(8) 0.0240(2) Uani 1 1 d . . . . .
N1 N 0.31629(11) 0.69755(10) 0.71904(10) 0.0227(2) Uani 1 1 d . . . . .
C1 C 0.37006(13) 0.73090(12) 0.82296(11) 0.0231(3) Uani 1 1 d . . . . .
H1 H 0.453961 0.751231 0.838144 0.028 Uiso 1 1 calc R . . . .
C2 C 0.30333(13) 0.73674(12) 0.91291(12) 0.0240(3) Uani 1 1 d . . . . .
C3 C 0.36202(15) 0.76736(13) 1.02338(12) 0.0285(3) Uani 1 1 d . . . . .
H3 H 0.445832 0.780280 1.037093 0.034 Uiso 1 1 calc R . . . .
C4 C 0.29930(17) 0.77881(14) 1.11179(13) 0.0352(4) Uani 1 1 d . . . . .
H4 H 0.340678 0.799644 1.185076 0.042 Uiso 1 1 calc R . . . .
C5 C 0.17680(17) 0.76017(15) 1.09443(14) 0.0384(4) Uani 1 1 d . . . . .
H5 H 0.134246 0.768975 1.155276 0.046 Uiso 1 1 calc R . . . .
C6 C 0.11727(15) 0.72839(14) 0.98662(14) 0.0336(4) Uani 1 1 d . . . . .
H6 H 0.033404 0.715163 0.974047 0.040 Uiso 1 1 calc R . . . .
C7 C 0.17853(13) 0.71575(13) 0.89726(13) 0.0270(3) Uani 1 1 d . . . . .
H7 H 0.135889 0.692588 0.824312 0.032 Uiso 1 1 calc R . . . .
C8 C 0.37205(12) 0.69208(12) 0.63113(11) 0.0220(3) Uani 1 1 d . . . . .
C9 C 0.30144(12) 0.64658(12) 0.52250(11) 0.0220(3) Uani 1 1 d . . . . .
C10 C 0.17906(13) 0.59575(13) 0.50908(12) 0.0263(3) Uani 1 1 d . . . . .
H10 H 0.143950 0.590768 0.572795 0.032 Uiso 1 1 calc R . . . .
C11 C 0.10934(14) 0.55330(14) 0.40641(13) 0.0303(3) Uani 1 1 d . . . . .
H11 H 0.027775 0.519483 0.400800 0.036 Uiso 1 1 calc R . . . .
C12 C 0.15724(14) 0.55946(15) 0.31072(13) 0.0314(3) Uani 1 1 d . . . . .
H12 H 0.109263 0.530512 0.240050 0.038 Uiso 1 1 calc R . . . .
C13 C 0.27690(14) 0.60902(14) 0.32145(12) 0.0291(3) Uani 1 1 d . . . . .
H13 H 0.310700 0.614083 0.257097 0.035 Uiso 1 1 calc R . . . .
C14 C 0.34800(13) 0.65123(13) 0.42397(12) 0.0250(3) Uani 1 1 d . . . . .
H14 H 0.429616 0.683953 0.428340 0.030 Uiso 1 1 calc R . . . .
C15 C 0.50266(12) 0.73496(12) 0.64244(11) 0.0221(3) Uani 1 1 d . . . . .
C16 C 0.55449(13) 0.85856(13) 0.68261(11) 0.0251(3) Uani 1 1 d . . . . .
H16 H 0.506210 0.915478 0.706553 0.030 Uiso 1 1 calc R . . . .
C17 C 0.67510(14) 0.90000(14) 0.68829(12) 0.0302(3) Uani 1 1 d . . . . .
H17 H 0.708408 0.984490 0.714764 0.036 Uiso 1 1 calc R . . . .
C18 C 0.74674(14) 0.81725(16) 0.65506(12) 0.0315(3) Uani 1 1 d . . . . .
H18 H 0.828802 0.845266 0.656581 0.038 Uiso 1 1 calc R . . . .
C19 C 0.69825(14) 0.69367(15) 0.61965(12) 0.0305(3) Uani 1 1 d . . . . .
H19 H 0.747573 0.636761 0.599752 0.037 Uiso 1 1 calc R . . . .
C20 C 0.57732(13) 0.65331(13) 0.61336(12) 0.0263(3) Uani 1 1 d . . . . .
H20 H 0.544778 0.568571 0.588817 0.032 Uiso 1 1 calc R . . . .
C21 C 0.15539(15) -0.09441(13) 0.71011(14) 0.0323(3) Uani 1 1 d . . . . .
H21a H 0.095480 -0.168698 0.671244 0.039 Uiso 1 1 calc R . . . .
H21b H 0.208196 -0.113915 0.766776 0.039 Uiso 1 1 calc R . . . .
C22 C 0.22584(15) -0.05228(14) 0.62907(12) 0.0322(3) Uani 1 1 d . . . . .
H22a H 0.260986 -0.118990 0.588384 0.039 Uiso 1 1 calc R . . . .
H22b H 0.173595 -0.028830 0.574719 0.039 Uiso 1 1 calc R . . . .
C23 C 0.03509(14) -0.02991(16) 0.84496(15) 0.0364(4) Uani 1 1 d . . . . .
H23a H -0.022626 -0.106256 0.812603 0.055 Uiso 1 1 calc GR . . . .
H23b H -0.006205 0.035165 0.874953 0.055 Uiso 1 1 calc GR . . . .
H23c H 0.090552 -0.039341 0.904556 0.055 Uiso 1 1 calc GR . . . .
C24 C 0.39303(17) 0.08803(17) 0.61558(15) 0.0395(4) Uani 1 1 d . . . . .
H24a H 0.428416 0.020608 0.579050 0.059 Uiso 1 1 calc GR . . . .
H24b H 0.455708 0.156303 0.659011 0.059 Uiso 1 1 calc GR . . . .
H24c H 0.347083 0.113807 0.559566 0.059 Uiso 1 1 calc GR . . . .
C25 C 0.26962(18) 0.40241(15) 0.68989(15) 0.0415(4) Uani 1 1 d . . . . .
H25a H 0.319623 0.435621 0.641411 0.050 Uiso 1 1 calc R . . . .
H25b H 0.239477 0.469904 0.735984 0.050 Uiso 1 1 calc R . . . .
C26 C 0.16936(17) 0.30863(18) 0.62132(15) 0.0410(4) Uani 1 1 d . . . . .
H26a H 0.119500 0.346257 0.577276 0.049 Uiso 1 1 calc R . . . .
H26b H 0.199787 0.246007 0.569193 0.049 Uiso 1 1 calc R . . . .
C27 C 0.44239(15) 0.43543(16) 0.82168(16) 0.0404(4) Uani 1 1 d . . . . .
H27a H 0.492104 0.462191 0.770873 0.061 Uiso 1 1 calc GR . . . .
H27b H 0.486521 0.395781 0.867192 0.061 Uiso 1 1 calc GR . . . .
H27c H 0.419827 0.505940 0.869627 0.061 Uiso 1 1 calc GR . . . .
C28 C -0.00377(16) 0.17340(16) 0.62399(15) 0.0414(4) Uani 1 1 d . . . . .
H28a H -0.054537 0.219943 0.593149 0.062 Uiso 1 1 calc GR . . . .
H28b H -0.046170 0.131961 0.671348 0.062 Uiso 1 1 calc GR . . . .
H28c H 0.017379 0.113039 0.563573 0.062 Uiso 1 1 calc GR . . . .
C29 C 0.25861(13) 0.33825(13) 1.06384(12) 0.0271(3) Uani 1 1 d . . . . .
H29a H 0.227619 0.380399 1.129855 0.032 Uiso 1 1 calc R . . . .
H29b H 0.335469 0.388189 1.060464 0.032 Uiso 1 1 calc R . . . .
C30 C 0.27483(13) 0.21561(14) 1.07197(11) 0.0260(3) Uani 1 1 d . . . . .
H30a H 0.330570 0.224161 1.139572 0.031 Uiso 1 1 calc R . . . .
H30b H 0.198187 0.166043 1.076409 0.031 Uiso 1 1 calc R . . . .
C31 C 0.15196(15) 0.43663(13) 0.95771(13) 0.0312(3) Uani 1 1 d . . . . .
H31a H 0.115026 0.472423 1.021045 0.047 Uiso 1 1 calc GR . . . .
H31b H 0.097798 0.423356 0.888982 0.047 Uiso 1 1 calc GR . . . .
H31c H 0.225472 0.491978 0.957072 0.047 Uiso 1 1 calc GR . . . .
C32 C 0.34986(14) 0.04567(13) 0.98572(13) 0.0290(3) Uani 1 1 d . . . . .
H32a H 0.412903 0.062137 1.048657 0.043 Uiso 1 1 calc GR . . . .
H32b H 0.377022 0.005521 0.917617 0.043 Uiso 1 1 calc GR . . . .
H32c H 0.279961 -0.007375 0.997226 0.043 Uiso 1 1 calc 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 O1 2.3735(12) . ?
Na1 O2 2.3958(11) . ?
Na1 O3 2.3430(12) . ?
Na1 O4 2.4093(12) . ?
Na1 O5 2.3712(11) . ?
Na1 O6 2.3755(11) . ?
O1 C21 1.4290(19) . ?
O1 C23 1.4264(19) . ?
O2 C22 1.4225(19) . ?
O2 C24 1.4308(18) . ?
O3 C25 1.434(2) . ?
O3 C27 1.418(2) . ?
O4 C26 1.415(2) . ?
O4 C28 1.409(2) . ?
O5 C29 1.4237(17) . ?
O5 C31 1.4283(16) . ?
O6 C30 1.4240(16) . ?
O6 C32 1.4305(16) . ?
N1 C1 1.3250(18) . ?
N1 C8 1.3365(17) . ?
C1 C2 1.4353(18) . ?
C2 C3 1.418(2) . ?
C2 C7 1.413(2) . ?
C3 C4 1.387(2) . ?
C4 C5 1.388(3) . ?
C5 C6 1.391(3) . ?
C6 C7 1.386(2) . ?
C8 C9 1.445(2) . ?
C8 C15 1.4941(19) . ?
C9 C10 1.419(2) . ?
C9 C14 1.4183(19) . ?
C10 C11 1.380(2) . ?
C11 C12 1.396(2) . ?
C12 C13 1.390(2) . ?
C13 C14 1.386(2) . ?
C15 C16 1.398(2) . ?
C15 C20 1.3982(19) . ?
C16 C17 1.390(2) . ?
C17 C18 1.390(2) . ?
C18 C19 1.388(2) . ?
C19 C20 1.391(2) . ?
C21 C22 1.501(2) . ?
C25 C26 1.475(3) . ?
C29 C30 1.496(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Na1 O2 72.32(4) . . ?
O1 Na1 O4 87.32(4) . . ?
O1 Na1 O6 92.56(4) . . ?
O2 Na1 O4 102.25(4) . . ?
O3 Na1 O1 149.51(5) . . ?
O3 Na1 O2 90.33(4) . . ?
O3 Na1 O4 71.73(4) . . ?
O3 Na1 O5 93.07(4) . . ?
O3 Na1 O6 114.53(4) . . ?
O5 Na1 O1 109.54(4) . . ?
O5 Na1 O2 166.94(4) . . ?
O5 Na1 O4 90.79(4) . . ?
O5 Na1 O6 71.14(4) . . ?
O6 Na1 O2 95.98(4) . . ?
O6 Na1 O4 160.79(5) . . ?
C21 O1 Na1 110.44(9) . . ?
C23 O1 Na1 116.98(10) . . ?
C23 O1 C21 112.24(12) . . ?
C22 O2 Na1 108.49(8) . . ?
C22 O2 C24 111.96(13) . . ?
C24 O2 Na1 121.04(9) . . ?
C25 O3 Na1 114.22(10) . . ?
C27 O3 Na1 126.58(10) . . ?
C27 O3 C25 113.22(13) . . ?
C26 O4 Na1 107.44(10) . . ?
C28 O4 Na1 122.02(10) . . ?
C28 O4 C26 112.06(14) . . ?
C29 O5 Na1 110.41(8) . . ?
C29 O5 C31 111.56(11) . . ?
C31 O5 Na1 119.18(8) . . ?
C30 O6 Na1 112.66(8) . . ?
C30 O6 C32 110.98(11) . . ?
C32 O6 Na1 125.39(8) . . ?
C1 N1 C8 124.46(13) . . ?
N1 C1 C2 120.94(13) . . ?
C3 C2 C1 120.35(13) . . ?
C7 C2 C1 122.69(13) . . ?
C7 C2 C3 116.94(13) . . ?
C4 C3 C2 121.20(15) . . ?
C3 C4 C5 120.77(15) . . ?
C4 C5 C6 119.01(14) . . ?
C7 C6 C5 120.97(16) . . ?
C6 C7 C2 121.08(15) . . ?
N1 C8 C9 117.92(12) . . ?
N1 C8 C15 122.11(12) . . ?
C9 C8 C15 119.93(12) . . ?
C10 C9 C8 120.99(12) . . ?
C14 C9 C8 123.04(13) . . ?
C14 C9 C10 115.96(13) . . ?
C11 C10 C9 122.12(13) . . ?
C10 C11 C12 120.79(14) . . ?
C13 C12 C11 118.31(14) . . ?
C14 C13 C12 121.45(14) . . ?
C13 C14 C9 121.37(14) . . ?
C16 C15 C8 120.98(12) . . ?
C20 C15 C8 121.36(13) . . ?
C20 C15 C16 117.65(13) . . ?
C17 C16 C15 121.45(14) . . ?
C18 C17 C16 119.70(15) . . ?
C19 C18 C17 119.92(14) . . ?
C18 C19 C20 119.86(14) . . ?
C19 C20 C15 121.32(14) . . ?
O1 C21 C22 108.72(12) . . ?
O2 C22 C21 109.19(12) . . ?
O3 C25 C26 110.54(13) . . ?
O4 C26 C25 111.49(14) . . ?
O5 C29 C30 108.74(12) . . ?
O6 C30 C29 108.66(11) . . ?

# start Validation Reply Form
_vrf_PLAT097_6233                
;
PROBLEM: Large Reported Max. (Positive) Residual Density 1.25 eA-3
RESPONSE: Residual density could not be modeled for disorder reliably
and did not significantly lower R factor.
;
####################################################################### 
# 
# 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_6241
_database_code_depnum_ccdc_archive 'CCDC 1992769'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2020-03-25 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;

# Crystallographer: Patrick J. Carroll

# Compound 6

_audit_creation_date             2018-11-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C26 H20 N'
_chemical_formula_sum            'C26 H20 N'
_chemical_formula_weight         346.43
_chemical_absolute_configuration .

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'

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

_cell_length_a                   9.8522(9)
_cell_length_b                   7.7653(7)
_cell_length_c                   12.2084(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.841(5)
_cell_angle_gamma                90
_cell_volume                     929.16(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       plank
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20557
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_min         1.677
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                4039
_reflns_number_total             4266
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.033
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4266
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.061
_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)+(0.0403P)²+0.1485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0775
_atom_sites_solution_hydrogens   geom
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.61791(14) 0.36137(19) 0.31885(11) 0.0170(3) Uani 1 1 d . . . . .
C1 C 0.71268(16) 0.4008(2) 0.40117(13) 0.0161(3) Uani 1 1 d . . . . .
C2 C 0.66312(16) 0.4027(2) 0.51076(13) 0.0164(3) Uani 1 1 d . . . . .
C3 C 0.54885(17) 0.3033(3) 0.52990(14) 0.0217(4) Uani 1 1 d . . . . .
H3 H 0.507132 0.231924 0.472903 0.026 Uiso 1 1 calc R . . . .
C4 C 0.49610(19) 0.3081(3) 0.63089(15) 0.0264(4) Uani 1 1 d . . . . .
H4 H 0.419502 0.238805 0.642847 0.032 Uiso 1 1 calc R . . . .
C5 C 0.55458(19) 0.4135(3) 0.71466(14) 0.0250(4) Uani 1 1 d . . . . .
H5 H 0.517569 0.417493 0.783496 0.030 Uiso 1 1 calc R . . . .
C6 C 0.66751(17) 0.5129(2) 0.69719(14) 0.0214(4) Uani 1 1 d . . . . .
H6 H 0.707593 0.585563 0.754203 0.026 Uiso 1 1 calc R . . . .
C7 C 0.72222(17) 0.5068(2) 0.59669(13) 0.0177(3) Uani 1 1 d . . . . .
H7 H 0.800478 0.573842 0.586075 0.021 Uiso 1 1 calc R . . . .
C8 C 0.85538(16) 0.4521(2) 0.38788(13) 0.0161(3) Uani 1 1 d . . . . .
C9 C 0.96377(16) 0.3928(2) 0.46186(13) 0.0184(3) Uani 1 1 d . . . . .
H9 H 0.945445 0.324031 0.523009 0.022 Uiso 1 1 calc R . . . .
C10 C 1.09772(17) 0.4341(2) 0.44617(14) 0.0226(4) Uani 1 1 d . . . . .
H10 H 1.170182 0.392675 0.496587 0.027 Uiso 1 1 calc R . . . .
C11 C 1.12678(18) 0.5349(3) 0.35792(15) 0.0252(4) Uani 1 1 d . . . . .
H11 H 1.218596 0.561638 0.347223 0.030 Uiso 1 1 calc R . . . .
C12 C 1.02040(19) 0.5963(2) 0.28536(15) 0.0234(4) Uani 1 1 d . . . . .
H12 H 1.039501 0.666528 0.225078 0.028 Uiso 1 1 calc R . . . .
C13 C 0.88632(18) 0.5561(2) 0.30007(14) 0.0190(3) Uani 1 1 d . . . . .
H13 H 0.814479 0.599701 0.249898 0.023 Uiso 1 1 calc R . . . .
C14 C 0.63463(15) 0.3092(2) 0.21731(13) 0.0158(3) Uani 1 1 d . . . . .
C15 C 0.51172(15) 0.3140(2) 0.13783(12) 0.0152(3) Uani 1 1 d . . . . .
C16 C 0.39721(16) 0.4092(2) 0.16242(13) 0.0173(3) Uani 1 1 d . . . . .
H16 H 0.400208 0.471058 0.229761 0.021 Uiso 1 1 calc R . . . .
C17 C 0.28041(17) 0.4136(2) 0.08955(14) 0.0202(3) Uani 1 1 d . . . . .
H17 H 0.203200 0.476696 0.107738 0.024 Uiso 1 1 calc R . . . .
C18 C 0.27507(16) 0.3261(2) -0.01039(13) 0.0197(4) Uani 1 1 d . . . . .
H18 H 0.195626 0.332425 -0.061317 0.024 Uiso 1 1 calc R . . . .
C19 C 0.38646(17) 0.2299(2) -0.03505(14) 0.0192(3) Uani 1 1 d . . . . .
H19 H 0.382739 0.168750 -0.102700 0.023 Uiso 1 1 calc R . . . .
C20 C 0.50350(16) 0.2222(2) 0.03855(13) 0.0176(3) Uani 1 1 d . . . . .
H20 H 0.578618 0.154033 0.021448 0.021 Uiso 1 1 calc R . . . .
C21 C 0.76304(16) 0.2358(2) 0.18399(13) 0.0164(3) Uani 1 1 d . . . . .
C22 C 0.81420(17) 0.2881(2) 0.08646(13) 0.0185(3) Uani 1 1 d . . . . .
H22 H 0.764030 0.367676 0.039075 0.022 Uiso 1 1 calc R . . . .
C23 C 0.93782(17) 0.2245(3) 0.05854(14) 0.0217(4) Uani 1 1 d . . . . .
H23 H 0.971854 0.260917 -0.007752 0.026 Uiso 1 1 calc R . . . .
C24 C 1.01177(17) 0.1082(3) 0.12696(15) 0.0241(4) Uani 1 1 d . . . . .
H24 H 1.096471 0.065178 0.107783 0.029 Uiso 1 1 calc R . . . .
C25 C 0.96161(18) 0.0547(2) 0.22367(15) 0.0228(4) Uani 1 1 d . . . . .
H25 H 1.011990 -0.025311 0.270603 0.027 Uiso 1 1 calc R . . . .
C26 C 0.83771(18) 0.1180(2) 0.25194(14) 0.0194(3) Uani 1 1 d . . . . .
H26 H 0.803783 0.080580 0.318063 0.023 Uiso 1 1 calc R . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.336(2) . ?
N1 C14 1.330(2) . ?
C1 C2 1.470(2) . ?
C1 C8 1.486(2) . ?
C2 C3 1.404(2) . ?
C2 C7 1.403(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(2) . ?
C8 C13 1.400(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.473(2) . ?
C14 C21 1.482(2) . ?
C15 C16 1.406(2) . ?
C15 C20 1.402(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(2) . ?
C21 C26 1.394(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(2) . ?
C26 H26 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 N1 C1 128.87(14) . . ?
N1 C1 C2 114.55(14) . . ?
N1 C1 C8 125.17(14) . . ?
C2 C1 C8 120.14(14) . . ?
C3 C2 C1 119.48(14) . . ?
C7 C2 C1 122.36(15) . . ?
C7 C2 C3 118.10(14) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.86(16) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.38(17) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.58(16) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.34(16) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.72(16) . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C1 120.52(15) . . ?
C13 C8 C1 121.35(15) . . ?
C13 C8 C9 118.10(15) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.41(16) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.78(16) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.26(16) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.53(17) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.89(16) . . ?
C12 C13 H13 119.6 . . ?
N1 C14 C15 115.75(14) . . ?
N1 C14 C21 124.27(14) . . ?
C15 C14 C21 119.78(13) . . ?
C16 C15 C14 119.76(14) . . ?
C20 C15 C14 121.85(14) . . ?
C20 C15 C16 118.36(14) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.61(15) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.46(16) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.55(14) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.41(16) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.56(15) . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C14 120.88(15) . . ?
C26 C21 C14 120.19(15) . . ?
C26 C21 C22 118.88(15) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.42(16) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.28(17) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.78(16) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.14(16) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.49(16) . . ?
C25 C26 H26 119.8 . . ?
####################################################################### 
# 
# 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_6234
_database_code_depnum_ccdc_archive 'CCDC 1992770'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2020-03-25 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;

#Crystallographer: Michael R. Gau

# CCompound 2-Li

_audit_creation_date             2018-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_formula_moiety         '2(C12 H30 Li O6), 2(C20 H16 N)'
_chemical_formula_sum            'C64 H92 Li2 N2 O12'
_chemical_formula_weight         1095.27

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   11.6347(5)
_cell_length_b                   18.1467(9)
_cell_length_c                   31.5962(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.756(2)
_cell_angle_gamma                90
_cell_volume                     6637.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9235
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.541
_cell_measurement_theta_min      2.964
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.7146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2016/2'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       plank
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.19
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            204102
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.576
_diffrn_reflns_theta_min         2.886
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                12784
_reflns_number_total             15328
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       'Bruker APEX3 v2016.1-0'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         15328
_refine_ls_number_restraints     539
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0799
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0718P)²+7.0015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.1933
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_refine_special_details          
;
The data were corrected for the presence of disordered solvent using
the program SQUEEZE.
;

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
O1 O 0.43060(13) 0.53634(9) 0.57841(6) 0.0373(4) Uani 1 1 d . . . . .
O1' O 0.13962(18) 1.10935(10) 0.62313(6) 0.0478(5) Uani 1 1 d . . . . .
O2 O 0.63404(12) 0.54653(8) 0.62745(5) 0.0297(3) Uani 1 1 d . . . . .
O2' O 0.22709(14) 1.09507(9) 0.70335(6) 0.0346(4) Uani 1 1 d . . . . .
O3 O 0.58242(18) 0.39768(10) 0.57430(5) 0.0444(5) Uani 1 1 d . . . . .
O3' O 0.13692(12) 0.94910(8) 0.65437(6) 0.0336(4) Uani 1 1 d . . . . .
O4 O 0.63580(14) 0.38777(9) 0.65872(5) 0.0327(4) Uani 1 1 d . . . . .
O4' O 0.35698(11) 0.95011(7) 0.68796(5) 0.0247(3) Uani 1 1 d . . . . .
O5 O 0.43262(17) 0.48893(11) 0.67572(8) 0.0563(6) Uani 1 1 d . U . . .
O5" O 0.2737(5) 0.9890(3) 0.5844(2) 0.0403(13) Uani 0.46 1 d . U P A 2
O5' O 0.3219(5) 1.0095(3) 0.59206(15) 0.0438(11) Uani 0.54 1 d . U P A 1
O6 O 0.3554(4) 0.3927(2) 0.62075(13) 0.0485(9) Uani 0.6 1 d D U P B 1
O6" O 0.4064(5) 1.0793(3) 0.63324(19) 0.0384(12) Uani 0.46 1 d . U P A 2
O6' O 0.4223(4) 1.0980(3) 0.65123(15) 0.0331(10) Uani 0.54 1 d . U P A 1
O6* O 0.3948(4) 0.3668(3) 0.6232(2) 0.0437(12) Uani 0.4 1 d D U P B 2
N1 N 1.08691(12) 0.75899(8) 0.80212(5) 0.0156(3) Uani 1 1 d . . . . .
N1" N 0.5539(6) 0.7863(3) 0.60422(17) 0.0285(10) Uani 0.38 1 d . U P C 2
N1' N 0.5050(3) 0.79251(16) 0.57733(12) 0.0230(6) Uani 0.62 1 d . U P C 1
C1 C 1.04250(15) 0.82199(10) 0.78688(6) 0.0160(3) Uani 1 1 d . . . . .
H1 H 1.030740 0.829233 0.756984 0.019 Uiso 1 1 calc R . . . .
C1" C 0.6411(12) 0.7979(9) 0.6316(3) 0.024(2) Uani 0.38 1 d . U P C 2
H1" H 0.709310 0.817563 0.621753 0.029 Uiso 0.38 1 calc R . P C 2
C1' C 0.4729(5) 0.8042(7) 0.5367(3) 0.0232(15) Uani 0.62 1 d . U P C 1
H1' H 0.526104 0.824872 0.519070 0.028 Uiso 0.62 1 calc R . P C 1
C2 C 1.01178(14) 0.87968(10) 0.81500(6) 0.0166(4) Uani 1 1 d . . . . .
C2" C 0.6418(5) 0.7828(3) 0.67648(17) 0.0210(10) Uani 0.38 1 d . U P C 2
C2' C 0.3576(3) 0.78576(17) 0.51869(10) 0.0204(6) Uani 0.62 1 d . U P C 1
C3 C 1.01425(17) 0.87022(11) 0.85939(6) 0.0221(4) Uani 1 1 d . . . . .
H3 H 1.033705 0.823439 0.871567 0.027 Uiso 1 1 calc R . . . .
C3" C 0.5490(9) 0.7480(7) 0.6928(3) 0.0181(16) Uani 0.38 1 d . U P C 2
H3" H 0.485557 0.731278 0.673958 0.022 Uiso 0.38 1 calc R . P C 2
C3' C 0.2783(4) 0.7480(2) 0.54148(13) 0.0215(7) Uani 0.62 1 d . U P C 1
H3' H 0.300978 0.732953 0.569885 0.026 Uiso 0.62 1 calc R . P C 1
C4 C 0.98874(19) 0.92810(12) 0.88555(7) 0.0271(4) Uani 1 1 d . . . . .
H4 H 0.990672 0.920223 0.915341 0.032 Uiso 1 1 calc R . . . .
C4" C 0.5487(4) 0.7375(3) 0.7369(2) 0.0210(10) Uani 0.38 1 d . U P C 2
H4" H 0.485376 0.712986 0.747474 0.025 Uiso 0.38 1 calc R . P C 2
C4' C 0.1673(3) 0.7323(2) 0.52333(10) 0.0262(7) Uani 0.62 1 d . U P C 1
H4' H 0.116209 0.705644 0.539299 0.031 Uiso 0.62 1 calc R . P C 1
C5 C 0.96041(17) 0.99743(11) 0.86895(7) 0.0239(4) Uani 1 1 d . . . . .
H5 H 0.944415 1.037006 0.887147 0.029 Uiso 1 1 calc R . . . .
C5" C 0.6395(4) 0.7622(3) 0.76518(17) 0.0227(10) Uani 0.38 1 d . U P C 2
H5" H 0.638006 0.755472 0.794933 0.027 Uiso 0.38 1 calc R . P C 2
C5' C 0.1296(3) 0.7549(2) 0.48205(10) 0.0275(7) Uani 0.62 1 d . U P C 1
H5' H 0.053319 0.744344 0.469903 0.033 Uiso 0.62 1 calc R . P C 1
C6 C 0.95593(16) 1.00774(11) 0.82530(7) 0.0221(4) Uani 1 1 d . . . . .
H6 H 0.936419 1.054763 0.813459 0.026 Uiso 1 1 calc R . . . .
C6" C 0.7335(4) 0.7974(3) 0.74918(18) 0.0237(11) Uani 0.38 1 d . U P C 2
H6" H 0.795338 0.814891 0.768488 0.028 Uiso 0.38 1 calc R . P C 2
C6' C 0.2056(3) 0.7930(2) 0.45930(13) 0.0286(8) Uani 0.62 1 d . U P C 1
H6' H 0.181145 0.809523 0.431324 0.034 Uiso 0.62 1 calc R . P C 1
C7 C 0.97970(15) 0.95001(10) 0.79885(6) 0.0190(4) Uani 1 1 d . . . . .
H7 H 0.974244 0.957995 0.768997 0.023 Uiso 1 1 calc R . . . .
C7' C 0.3187(9) 0.8075(8) 0.4770(2) 0.0308(16) Uani 0.62 1 d . U P C 1
H7' H 0.370201 0.832547 0.460499 0.037 Uiso 0.62 1 calc R . P C 1
C8 C 1.12583(14) 0.70408(10) 0.77915(6) 0.0146(3) Uani 1 1 d . . . . .
C8" C 0.5525(7) 0.8013(4) 0.5628(2) 0.0328(13) Uani 0.38 1 d . U P C 2
C8' C 0.6096(3) 0.8093(2) 0.59721(11) 0.0212(7) Uani 0.62 1 d . U P C 1
C9 C 1.11670(15) 0.70526(9) 0.73191(6) 0.0153(3) Uani 1 1 d . . . . .
C9' C 0.7030(3) 0.8427(2) 0.57479(11) 0.0272(7) Uani 0.62 1 d . U P C 1
C10 C 1.21470(17) 0.69722(10) 0.70962(7) 0.0218(4) Uani 1 1 d . . . . .
H10 H 1.288503 0.691508 0.725074 0.026 Uiso 1 1 calc R . . . .
C10' C 0.8079(3) 0.8075(3) 0.57301(13) 0.0437(9) Uani 0.62 1 d . U P C 1
H10' H 0.819753 0.760034 0.585304 0.052 Uiso 0.62 1 calc R . P C 1
C11 C 1.2057(2) 0.69746(11) 0.66556(7) 0.0291(5) Uani 1 1 d . . . . .
H11 H 1.273041 0.691554 0.651214 0.035 Uiso 1 1 calc R . . . .
C11' C 0.8968(4) 0.8411(3) 0.55332(15) 0.0544(11) Uani 0.62 1 d . U P C 1
H11' H 0.968042 0.816041 0.552102 0.065 Uiso 0.62 1 calc R . P C 1
C12 C 1.0997(2) 0.70621(12) 0.64238(7) 0.0307(5) Uani 1 1 d . . . . .
H12 H 1.093868 0.706234 0.612174 0.037 Uiso 1 1 calc R . . . .
C12" C 0.8738(6) 0.8869(5) 0.5273(3) 0.067(2) Uani 0.38 1 d . U P C 2
H12" H 0.946710 0.905150 0.521099 0.081 Uiso 0.38 1 calc R . P C 2
C13" C 0.7836(8) 0.9355(3) 0.5321(3) 0.059(2) Uani 0.38 1 d G U P C 2
H13" H 0.794992 0.987001 0.529104 0.071 Uiso 0.38 1 calc R . P C 2
C14" C 0.6769(6) 0.9087(3) 0.5412(2) 0.0499(18) Uani 0.38 1 d G U P C 2
H14" H 0.615315 0.941974 0.544435 0.060 Uiso 0.38 1 calc R . P C 2
C9" C 0.6603(4) 0.8334(4) 0.54554(18) 0.0473(13) Uani 0.38 1 d G U P C 2
C10" C 0.7504(5) 0.7848(3) 0.5408(2) 0.0717(17) Uani 0.38 1 d G U P C 2
H10" H 0.739069 0.733246 0.543757 0.086 Uiso 0.38 1 calc R . P C 2
C11" C 0.8572(5) 0.8115(5) 0.5317(3) 0.0822(19) Uani 0.38 1 d G U P C 2
H11" H 0.918748 0.778271 0.528425 0.099 Uiso 0.38 1 calc R . P C 2
C12' C 0.8812(5) 0.9126(4) 0.5351(2) 0.0580(13) Uani 0.62 1 d . U P C 1
H12' H 0.943296 0.936695 0.523427 0.070 Uiso 0.62 1 calc R . P C 1
C13 C 1.0016(2) 0.71496(11) 0.66350(7) 0.0269(4) Uani 1 1 d . . . . .
H13 H 0.928389 0.721315 0.647740 0.032 Uiso 1 1 calc R . . . .
C13' C 0.7757(7) 0.9461(4) 0.5346(3) 0.0561(13) Uani 0.62 1 d . U P C 1
H13' H 0.760736 0.991849 0.520533 0.067 Uiso 0.62 1 calc R . P C 1
C14 C 1.01054(16) 0.71445(10) 0.70764(6) 0.0191(4) Uani 1 1 d . . . . .
H14 H 0.942709 0.720501 0.721699 0.023 Uiso 1 1 calc R . . . .
C14' C 0.6896(5) 0.9104(3) 0.55561(15) 0.0384(10) Uani 0.62 1 d . U P C 1
H14' H 0.617778 0.934908 0.556517 0.046 Uiso 0.62 1 calc R . P C 1
C15 C 1.17446(14) 0.63995(10) 0.80196(6) 0.0157(3) Uani 1 1 d . . . . .
C15" C 0.4459(12) 0.7930(11) 0.5352(5) 0.029(2) Uani 0.38 1 d . U P C 2
C15' C 0.6289(6) 0.7933(5) 0.64307(18) 0.0190(11) Uani 0.62 1 d . U P C 1
C16 C 1.20246(15) 0.57438(10) 0.78124(6) 0.0178(4) Uani 1 1 d . . . . .
H16 H 1.192438 0.572420 0.751054 0.021 Uiso 1 1 calc R . . . .
C16" C 0.4398(7) 0.8105(4) 0.49135(19) 0.0394(15) Uani 0.38 1 d . U P C 2
H16" H 0.507589 0.825076 0.479113 0.047 Uiso 0.38 1 calc R . P C 2
C16' C 0.7269(3) 0.81762(17) 0.66827(10) 0.0195(6) Uani 0.62 1 d . U P C 1
H16' H 0.786280 0.842537 0.655442 0.023 Uiso 0.62 1 calc R . P C 1
C17 C 1.24423(16) 0.51273(11) 0.80377(7) 0.0213(4) Uani 1 1 d . . . . .
H17 H 1.262096 0.469518 0.788775 0.026 Uiso 1 1 calc R . . . .
C17" C 0.3349(18) 0.8063(12) 0.4662(4) 0.042(4) Uani 0.38 1 d . . P C 2
H17" H 0.333028 0.818354 0.436854 0.051 Uiso 0.38 1 calc R . P C 2
C17' C 0.73791(17) 0.80640(11) 0.70968(7) 0.0245(4) Uani 1 1 d . . . . .
H17a H 0.804609 0.828990 0.700373 0.029 Uiso 0.38 1 calc R . P C 2
H17' H 0.805507 0.824657 0.725619 0.029 Uiso 0.62 1 calc R . P C 1
C18 C 1.26026(16) 0.51325(11) 0.84784(7) 0.0238(4) Uani 1 1 d . . . . .
H18 H 1.289461 0.471104 0.863194 0.029 Uiso 1 1 calc R . . . .
C18" C 0.2358(8) 0.7858(4) 0.4816(3) 0.0427(18) Uani 0.38 1 d . U P C 2
H18" H 0.164898 0.784510 0.463845 0.051 Uiso 0.38 1 calc R . P C 2
C18' C 0.6560(3) 0.76902(18) 0.73206(10) 0.0226(6) Uani 0.62 1 d . U P C 1
H18' H 0.667437 0.761397 0.761933 0.027 Uiso 0.62 1 calc R . P C 1
C19 C 1.23258(17) 0.57686(12) 0.86895(6) 0.0240(4) Uani 1 1 d . . . . .
H19 H 1.241894 0.577832 0.899164 0.029 Uiso 1 1 calc R . . . .
C19" C 0.2414(8) 0.7663(4) 0.5255(3) 0.0376(16) Uani 0.38 1 d . U P C 2
H19" H 0.173721 0.749948 0.537245 0.045 Uiso 0.38 1 calc R . P C 2
C19' C 0.5575(6) 0.7441(4) 0.70756(18) 0.0199(11) Uani 0.62 1 d . U P C 1
H19' H 0.499095 0.718904 0.720760 0.024 Uiso 0.62 1 calc R . P C 1
C20 C 1.19168(16) 0.63893(11) 0.84689(6) 0.0204(4) Uani 1 1 d . . . . .
H20 H 1.174763 0.681876 0.862301 0.024 Uiso 1 1 calc R . . . .
C20" C 0.3429(7) 0.7709(4) 0.55059(19) 0.0314(12) Uani 0.38 1 d . U P C 2
H20" H 0.343928 0.758601 0.579848 0.038 Uiso 0.38 1 calc R . P C 2
C20' C 0.5441(3) 0.75604(17) 0.66377(12) 0.0204(6) Uani 0.62 1 d . U P C 1
H20' H 0.476385 0.738685 0.647525 0.025 Uiso 0.62 1 calc R . P C 1
C21 C 0.4787(2) 0.60695(12) 0.58789(8) 0.0340(5) Uani 1 1 d . . . . .
H21a H 0.448412 0.627013 0.613719 0.041 Uiso 1 1 calc R . . . .
H21b H 0.457163 0.641142 0.563994 0.041 Uiso 1 1 calc R . . . .
C21' C 0.1281(2) 1.16972(13) 0.65022(10) 0.0431(6) Uani 1 1 d . . . . .
H21c H 0.053589 1.194918 0.642259 0.052 Uiso 1 1 calc R . . . .
H21d H 0.191239 1.205439 0.647468 0.052 Uiso 1 1 calc R . . . .
C22 C 0.6064(2) 0.59993(12) 0.59496(8) 0.0341(5) Uani 1 1 d . . . . .
H22a H 0.637502 0.584287 0.568330 0.041 Uiso 1 1 calc R . . . .
H22b H 0.641298 0.648018 0.603692 0.041 Uiso 1 1 calc R . . . .
C22' C 0.1328(2) 1.14315(14) 0.69447(9) 0.0397(6) Uani 1 1 d . . . . .
H22c H 0.140657 1.185597 0.714231 0.048 Uiso 1 1 calc R . . . .
H22d H 0.060130 1.117077 0.698781 0.048 Uiso 1 1 calc R . . . .
C23 C 0.3080(2) 0.54095(18) 0.57203(11) 0.0519(8) Uani 1 1 d . . . . .
H23a H 0.277843 0.554692 0.598794 0.078 Uiso 1 1 calc GR . . . .
H23b H 0.276250 0.493034 0.562527 0.078 Uiso 1 1 calc GR . . . .
H23c H 0.285533 0.578283 0.550356 0.078 Uiso 1 1 calc GR . . . .
C23' C 0.1148(3) 1.1282(2) 0.57921(10) 0.0655(10) Uani 1 1 d . . . . .
H23d H 0.034634 1.145160 0.574040 0.098 Uiso 1 1 calc GR . . . .
H23e H 0.125690 1.084764 0.561615 0.098 Uiso 1 1 calc GR . . . .
H23f H 0.166970 1.167538 0.571894 0.098 Uiso 1 1 calc GR . . . .
C24 C 0.7550(2) 0.54476(16) 0.64068(10) 0.0457(7) Uani 1 1 d . . . . .
H24a H 0.797652 0.535705 0.615968 0.069 Uiso 1 1 calc GR . . . .
H24b H 0.771434 0.505247 0.661551 0.069 Uiso 1 1 calc GR . . . .
H24c H 0.778990 0.592130 0.653599 0.069 Uiso 1 1 calc GR . . . .
C24' C 0.2363(2) 1.07197(15) 0.74641(8) 0.0421(6) Uani 1 1 d . . . . .
H24d H 0.253790 1.114576 0.765001 0.063 Uiso 1 1 calc GR . . . .
H24e H 0.298343 1.035510 0.751258 0.063 Uiso 1 1 calc GR . . . .
H24f H 0.163088 1.049861 0.752729 0.063 Uiso 1 1 calc GR . . . .
C25 C 0.6919(3) 0.36677(16) 0.59019(8) 0.0446(7) Uani 1 1 d . . . . .
H25a H 0.751494 0.405846 0.593568 0.053 Uiso 1 1 calc R . . . .
H25b H 0.716326 0.329382 0.570101 0.053 Uiso 1 1 calc R . . . .
C25' C 0.17278(18) 0.89609(12) 0.68605(8) 0.0291(5) Uani 1 1 d . . . . .
H25c H 0.127520 0.850149 0.681098 0.035 Uiso 1 1 calc R . . . .
H25d H 0.160565 0.915251 0.714587 0.035 Uiso 1 1 calc R . . . .
C26 C 0.6777(2) 0.33207(13) 0.63217(8) 0.0356(5) Uani 1 1 d . . . . .
H26a H 0.622017 0.290741 0.628541 0.043 Uiso 1 1 calc R . . . .
H26b H 0.752621 0.312692 0.645140 0.043 Uiso 1 1 calc R . . . .
C26' C 0.29800(17) 0.88115(11) 0.68340(7) 0.0245(4) Uani 1 1 d . . . . .
H26c H 0.327889 0.846919 0.706301 0.029 Uiso 1 1 calc R . . . .
H26d H 0.309650 0.858500 0.655643 0.029 Uiso 1 1 calc R . . . .
C27 C 0.5810(4) 0.41760(19) 0.53075(9) 0.0734(12) Uani 1 1 d . . . . .
H27a H 0.640712 0.454742 0.527615 0.110 Uiso 1 1 calc GR . . . .
H27b H 0.505119 0.437891 0.520651 0.110 Uiso 1 1 calc GR . . . .
H27c H 0.596215 0.373912 0.513951 0.110 Uiso 1 1 calc GR . . . .
C27' C 0.0146(2) 0.96038(16) 0.65148(11) 0.0495(7) Uani 1 1 d . . . . .
H27d H -0.025029 0.913452 0.645078 0.074 Uiso 1 1 calc GR . . . .
H27e H -0.008033 0.995865 0.628788 0.074 Uiso 1 1 calc GR . . . .
H27f H -0.006784 0.979553 0.678607 0.074 Uiso 1 1 calc GR . . . .
C28 C 0.6395(2) 0.36438(14) 0.70159(7) 0.0333(5) Uani 1 1 d . . . . .
H28a H 0.589130 0.321461 0.703408 0.050 Uiso 1 1 calc GR . . . .
H28b H 0.613070 0.404455 0.719001 0.050 Uiso 1 1 calc GR . . . .
H28c H 0.718959 0.351023 0.712023 0.050 Uiso 1 1 calc GR . . . .
C28' C 0.47889(17) 0.94057(12) 0.68913(8) 0.0311(5) Uani 1 1 d . . . . .
H28d H 0.506220 0.909707 0.713537 0.047 Uiso 1 1 calc GR . . . .
H28e H 0.516927 0.988764 0.691833 0.047 Uiso 1 1 calc GR . . . .
H28f H 0.497312 0.916688 0.662823 0.047 Uiso 1 1 calc GR . . . .
C29 C 0.3410(3) 0.4447(2) 0.68470(11) 0.0633(8) Uani 1 1 d . U . . .
H29a H 0.359568 0.423324 0.713392 0.076 Uiso 1 1 calc R . . . .
H29b H 0.272133 0.476444 0.685825 0.076 Uiso 1 1 calc R . . . .
C29" C 0.3885(6) 0.9947(5) 0.5761(2) 0.0496(15) Uani 0.46 1 d . U P A 2
H29c H 0.394684 0.989510 0.545248 0.060 Uiso 0.46 1 calc R . P A 2
H29d H 0.435140 0.955423 0.591282 0.060 Uiso 0.46 1 calc R . P A 2
C29' C 0.4351(8) 1.0387(5) 0.5863(2) 0.0505(19) Uani 0.54 1 d . U P A 1
H29e H 0.442161 1.046362 0.555631 0.061 Uiso 0.54 1 calc R . P A 1
H29f H 0.495571 1.003470 0.597484 0.061 Uiso 0.54 1 calc R . P A 1
C30 C 0.3124(3) 0.3883(2) 0.65679(16) 0.0819(11) Uani 1 1 d . U . . .
H30a H 0.338147 0.341325 0.670625 0.098 Uiso 0.6 1 calc R . P B 1
H30b H 0.227157 0.386245 0.651246 0.098 Uiso 0.6 1 calc R . P B 1
H30c H 0.236666 0.400547 0.641242 0.098 Uiso 0.4 1 calc R . P B 2
H30d H 0.300646 0.343677 0.673899 0.098 Uiso 0.4 1 calc R . P B 2
C30" C 0.4322(7) 1.0712(6) 0.5917(3) 0.051(2) Uani 0.46 1 d . U P A 2
H30e H 0.516648 1.074910 0.590333 0.061 Uiso 0.46 1 calc R . P A 2
H30f H 0.393861 1.110276 0.573568 0.061 Uiso 0.46 1 calc R . P A 2
C30' C 0.4503(5) 1.1088(4) 0.6090(2) 0.0447(13) Uani 0.54 1 d . U P A 1
H30g H 0.531303 1.125730 0.609237 0.054 Uiso 0.54 1 calc R . P A 1
H30h H 0.399211 1.146764 0.594605 0.054 Uiso 0.54 1 calc R . P A 1
C31 C 0.4549(3) 0.55007(16) 0.70133(9) 0.0481(7) Uani 1 1 d . U . . .
H31a H 0.385926 0.581350 0.699884 0.072 Uiso 1 1 calc GR . . . .
H31b H 0.519192 0.577991 0.691474 0.072 Uiso 1 1 calc GR . . . .
H31c H 0.475273 0.534219 0.730771 0.072 Uiso 1 1 calc GR . . . .
C31" C 0.2195(9) 0.9240(5) 0.5682(3) 0.065(2) Uani 0.46 1 d . U P A 2
H31d H 0.220350 0.922811 0.537203 0.097 Uiso 0.46 1 calc GR . P A 2
H31e H 0.139411 0.923005 0.575275 0.097 Uiso 0.46 1 calc GR . P A 2
H31f H 0.260976 0.881046 0.580756 0.097 Uiso 0.46 1 calc GR . P A 2
C31' C 0.3034(9) 0.9386(4) 0.5730(2) 0.072(2) Uani 0.54 1 d . U P A 1
H31g H 0.318659 0.940986 0.543047 0.108 Uiso 0.54 1 calc GR . P A 1
H31h H 0.223134 0.923440 0.574718 0.108 Uiso 0.54 1 calc GR . P A 1
H31i H 0.355543 0.902711 0.587992 0.108 Uiso 0.54 1 calc GR . P A 1
C32 C 0.3273(7) 0.3315(6) 0.5940(3) 0.0544(19) Uani 0.6 1 d D U P B 1
H32a H 0.363003 0.286998 0.606988 0.082 Uiso 0.6 1 calc GR . P B 1
H32b H 0.356205 0.339891 0.566286 0.082 Uiso 0.6 1 calc GR . P B 1
H32c H 0.243232 0.325299 0.590078 0.082 Uiso 0.6 1 calc GR . P B 1
C32" C 0.4658(6) 1.1385(4) 0.6540(3) 0.0512(19) Uani 0.46 1 d . U P A 2
H32d H 0.549087 1.128772 0.656294 0.077 Uiso 0.46 1 calc GR . P A 2
H32e H 0.440779 1.144377 0.682468 0.077 Uiso 0.46 1 calc GR . P A 2
H32f H 0.449144 1.183796 0.637573 0.077 Uiso 0.46 1 calc GR . P A 2
C32' C 0.4736(4) 1.1511(3) 0.6797(2) 0.0369(12) Uani 0.54 1 d . U P A 1
H32g H 0.557767 1.145686 0.681900 0.055 Uiso 0.54 1 calc GR . P A 1
H32h H 0.446295 1.144142 0.707727 0.055 Uiso 0.54 1 calc GR . P A 1
H32i H 0.452342 1.200582 0.669095 0.055 Uiso 0.54 1 calc GR . P A 1
C32* C 0.3643(11) 0.3236(9) 0.5857(4) 0.066(3) Uani 0.4 1 d D U P B 2
H32j H 0.325793 0.278281 0.593440 0.099 Uiso 0.4 1 calc GR . P B 2
H32k H 0.434355 0.311120 0.572396 0.099 Uiso 0.4 1 calc GR . P B 2
H32l H 0.312031 0.352018 0.565610 0.099 Uiso 0.4 1 calc GR . P B 2
Li1 Li 0.5167(3) 0.4570(2) 0.62281(13) 0.0300(8) Uani 1 1 d . . . . .
Li1' Li 0.2610(3) 1.0320(2) 0.65034(13) 0.0317(8) Uani 1 1 d . . . . .


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
O1 C21 1.418(3) . ?
O1 C23 1.423(3) . ?
O1 Li1 2.183(4) . ?
O1' C21' 1.405(3) . ?
O1' C23' 1.430(4) . ?
O1' Li1' 2.111(4) . ?
O2 C22 1.425(3) . ?
O2 C24 1.428(3) . ?
O2 Li1 2.118(4) . ?
O2' C22' 1.408(3) . ?
O2' C24' 1.417(3) . ?
O2' Li1' 2.098(4) . ?
O3 C25 1.436(3) . ?
O3 C27 1.421(3) . ?
O3 Li1 2.080(4) . ?
O3' C25' 1.421(3) . ?
O3' C27' 1.431(3) . ?
O3' Li1' 2.098(4) . ?
O4 C26 1.430(3) . ?
O4 C28 1.416(3) . ?
O4 Li1 2.114(4) . ?
O4' C26' 1.428(2) . ?
O4' C28' 1.426(2) . ?
O4' Li1' 2.146(4) . ?
O5 C29 1.386(3) . ?
O5 C31 1.382(4) . ?
O5 Li1 2.102(4) . ?
O5" C29" 1.390(8) . ?
O5" C31" 1.410(9) . ?
O5" Li1' 2.243(7) . ?
O5' C29' 1.448(11) . ?
O5' C31' 1.428(8) . ?
O5' Li1' 2.079(6) . ?
O6 C30 1.291(6) . ?
O6 C32 1.414(7) . ?
O6 Li1 2.206(6) . ?
O6" C30" 1.383(12) . ?
O6" C32" 1.404(9) . ?
O6" Li1' 2.018(6) . ?
O6' C30' 1.420(7) . ?
O6' C32' 1.409(7) . ?
O6' Li1' 2.224(6) . ?
O6* C30 1.550(8) . ?
O6* C32* 1.435(8) . ?
O6* Li1 2.166(7) . ?
N1 C1 1.325(2) . ?
N1 C8 1.338(2) . ?
N1" C1" 1.284(15) . ?
N1" C8" 1.337(9) . ?
N1' C1' 1.319(9) . ?
N1' C8' 1.347(5) . ?
C1 C2 1.441(2) . ?
C1" C2" 1.443(10) . ?
C1' C2' 1.443(6) . ?
C2 C3 1.410(3) . ?
C2 C7 1.411(3) . ?
C2" C3" 1.393(12) . ?
C2" C17' 1.516(6) . ?
C2' C3' 1.404(5) . ?
C2' C7' 1.404(9) . ?
C3 C4 1.387(3) . ?
C3" C4" 1.408(9) . ?
C3' C4' 1.389(6) . ?
C4 C5 1.390(3) . ?
C4" C5" 1.388(7) . ?
C4' C5' 1.395(5) . ?
C5 C6 1.388(3) . ?
C5" C6" 1.404(8) . ?
C5' C6' 1.380(5) . ?
C6 C7 1.385(3) . ?
C6" C17' 1.265(6) . ?
C6' C7' 1.402(12) . ?
C8 C9 1.486(2) . ?
C8 C15 1.453(2) . ?
C8" C9" 1.531(10) . ?
C8" C15" 1.451(15) . ?
C8' C9' 1.485(5) . ?
C8' C15' 1.473(6) . ?
C9 C10 1.406(3) . ?
C9 C14 1.397(3) . ?
C9' C10' 1.384(5) . ?
C9' C14' 1.371(7) . ?
C10 C11 1.385(3) . ?
C10' C11' 1.399(6) . ?
C11 C12 1.379(3) . ?
C11' C12' 1.422(9) . ?
C12 C13 1.387(3) . ?
C12" C13" 1.3900 . ?
C12" C11" 1.3900 . ?
C13" C14" 1.3900 . ?
C14" C9" 1.3900 . ?
C9" C10" 1.3900 . ?
C10" C11" 1.3900 . ?
C12' C13' 1.369(9) . ?
C13 C14 1.388(3) . ?
C13' C14' 1.412(7) . ?
C15 C16 1.412(3) . ?
C15 C20 1.414(3) . ?
C15" C16" 1.415(15) . ?
C15" C20" 1.397(15) . ?
C15' C16' 1.395(8) . ?
C15' C20' 1.410(7) . ?
C16 C17 1.388(3) . ?
C16" C17" 1.39(2) . ?
C16' C17' 1.317(4) . ?
C17 C18 1.386(3) . ?
C17" C18" 1.348(19) . ?
C17' C18' 1.416(4) . ?
C18 C19 1.387(3) . ?
C18" C19" 1.429(11) . ?
C18' C19' 1.392(7) . ?
C19 C20 1.384(3) . ?
C19" C20" 1.357(11) . ?
C19' C20' 1.393(5) . ?
C21 C22 1.486(3) . ?
C21' C22' 1.475(4) . ?
C25 C26 1.493(4) . ?
C25' C26' 1.492(3) . ?
C29 C30 1.371(6) . ?
C29" C30" 1.542(13) . ?
C29' C30' 1.461(9) . ?

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
C21 O1 C23 110.22(19) . . ?
C21 O1 Li1 108.33(17) . . ?
C23 O1 Li1 121.27(19) . . ?
C21' O1' C23' 112.5(2) . . ?
C21' O1' Li1' 111.8(2) . . ?
C23' O1' Li1' 128.0(2) . . ?
C22 O2 C24 111.76(19) . . ?
C22 O2 Li1 112.01(17) . . ?
C24 O2 Li1 127.78(18) . . ?
C22' O2' C24' 110.90(19) . . ?
C22' O2' Li1' 112.58(19) . . ?
C24' O2' Li1' 127.08(18) . . ?
C25 O3 Li1 108.85(17) . . ?
C27 O3 C25 111.2(2) . . ?
C27 O3 Li1 127.76(19) . . ?
C25' O3' C27' 111.20(19) . . ?
C25' O3' Li1' 111.92(17) . . ?
C27' O3' Li1' 125.39(18) . . ?
C26 O4 Li1 110.41(17) . . ?
C28 O4 C26 111.69(17) . . ?
C28 O4 Li1 130.32(17) . . ?
C26' O4' Li1' 109.47(16) . . ?
C28' O4' C26' 111.29(15) . . ?
C28' O4' Li1' 124.03(16) . . ?
C29 O5 Li1 115.6(2) . . ?
C31 O5 C29 116.6(2) . . ?
C31 O5 Li1 127.7(2) . . ?
C29" O5" C31" 113.4(6) . . ?
C29" O5" Li1' 107.7(5) . . ?
C31" O5" Li1' 124.1(5) . . ?
C29' O5' Li1' 115.7(4) . . ?
C31' O5' C29' 112.2(6) . . ?
C31' O5' Li1' 120.1(5) . . ?
C30 O6 C32 113.1(6) . . ?
C30 O6 Li1 114.2(3) . . ?
C32 O6 Li1 125.3(5) . . ?
C30" O6" C32" 112.3(7) . . ?
C30" O6" Li1' 118.4(6) . . ?
C32" O6" Li1' 126.0(5) . . ?
C30' O6' Li1' 109.6(4) . . ?
C32' O6' C30' 112.5(5) . . ?
C32' O6' Li1' 132.8(3) . . ?
C30 O6* Li1 105.4(3) . . ?
C32* O6* C30 125.7(7) . . ?
C32* O6* Li1 121.0(8) . . ?
C1 N1 C8 125.90(16) . . ?
C1" N1" C8" 123.9(8) . . ?
C1' N1' C8' 124.9(4) . . ?
N1 C1 C2 120.97(17) . . ?
N1" C1" C2" 123.8(9) . . ?
N1' C1' C2' 120.5(6) . . ?
C3 C2 C1 122.89(17) . . ?
C3 C2 C7 116.63(17) . . ?
C7 C2 C1 120.47(17) . . ?
C1" C2" C17' 123.9(7) . . ?
C3" C2" C1" 121.4(8) . . ?
C3" C2" C17' 114.7(5) . . ?
C3' C2' C1' 123.0(4) . . ?
C7' C2' C1' 120.2(6) . . ?
C7' C2' C3' 116.8(5) . . ?
C4 C3 C2 121.08(19) . . ?
C2" C3" C4" 120.4(8) . . ?
C4' C3' C2' 121.3(4) . . ?
C3 C4 C5 121.15(19) . . ?
C5" C4" C3" 121.1(6) . . ?
C3' C4' C5' 121.2(4) . . ?
C6 C5 C4 118.76(18) . . ?
C4" C5" C6" 119.0(5) . . ?
C6' C5' C4' 118.4(3) . . ?
C7 C6 C5 120.51(18) . . ?
C17' C6" C5" 121.6(5) . . ?
C5' C6' C7' 120.7(5) . . ?
C6 C7 C2 121.83(18) . . ?
C6' C7' C2' 121.6(7) . . ?
N1 C8 C9 122.68(16) . . ?
N1 C8 C15 117.62(16) . . ?
C15 C8 C9 119.65(15) . . ?
N1" C8" C9" 119.8(7) . . ?
N1" C8" C15" 119.5(9) . . ?
C15" C8" C9" 120.5(7) . . ?
N1' C8' C9' 122.7(3) . . ?
N1' C8' C15' 117.1(4) . . ?
C15' C8' C9' 120.2(4) . . ?
C10 C9 C8 121.44(17) . . ?
C14 C9 C8 121.55(16) . . ?
C14 C9 C10 117.01(17) . . ?
C10' C9' C8' 121.4(4) . . ?
C14' C9' C8' 121.4(4) . . ?
C14' C9' C10' 117.2(4) . . ?
C11 C10 C9 121.28(19) . . ?
C9' C10' C11' 120.8(5) . . ?
C12 C11 C10 120.51(19) . . ?
C10' C11' C12' 120.5(5) . . ?
C11 C12 C13 119.5(2) . . ?
C13" C12" C11" 120.0 . . ?
C14" C13" C12" 120.0 . . ?
C13" C14" C9" 120.0 . . ?
C14" C9" C8" 122.4(5) . . ?
C14" C9" C10" 120.0 . . ?
C10" C9" C8" 116.8(5) . . ?
C11" C10" C9" 120.0 . . ?
C10" C11" C12" 120.0 . . ?
C13' C12' C11' 119.1(5) . . ?
C12 C13 C14 120.0(2) . . ?
C12' C13' C14' 117.9(6) . . ?
C13 C14 C9 121.66(18) . . ?
C9' C14' C13' 124.3(5) . . ?
C16 C15 C8 122.79(17) . . ?
C16 C15 C20 116.00(17) . . ?
C20 C15 C8 121.15(16) . . ?
C16" C15" C8" 121.3(10) . . ?
C20" C15" C8" 122.1(11) . . ?
C20" C15" C16" 116.5(10) . . ?
C16' C15' C8' 122.3(5) . . ?
C16' C15' C20' 117.2(4) . . ?
C20' C15' C8' 120.4(5) . . ?
C17 C16 C15 121.80(18) . . ?
C17" C16" C15" 120.1(10) . . ?
C17' C16' C15' 120.7(3) . . ?
C18 C17 C16 120.99(18) . . ?
C18" C17" C16" 122.8(10) . . ?
C6" C17' C2" 123.1(3) . . ?
C16' C17' C18' 124.5(2) . . ?
C17 C18 C19 118.31(18) . . ?
C17" C18" C19" 117.6(10) . . ?
C19' C18' C17' 115.8(3) . . ?
C20 C19 C18 121.32(19) . . ?
C20" C19" C18" 120.2(8) . . ?
C18' C19' C20' 120.4(5) . . ?
C19 C20 C15 121.57(18) . . ?
C19" C20" C15" 122.7(8) . . ?
C19' C20' C15' 121.4(4) . . ?
O1 C21 C22 108.76(17) . . ?
O1' C21' C22' 109.0(2) . . ?
O2 C22 C21 108.45(18) . . ?
O2' C22' C21' 110.21(19) . . ?
O3 C25 C26 107.6(2) . . ?
O3' C25' C26' 107.63(17) . . ?
O4 C26 C25 107.32(19) . . ?
O4' C26' C25' 107.29(16) . . ?
C30 C29 O5 116.3(3) . . ?
O5" C29" C30" 107.4(6) . . ?
O5' C29' C30' 108.9(6) . . ?
O6 C30 C29 115.5(3) . . ?
C29 C30 O6* 120.1(3) . . ?
O6" C30" C29" 107.6(6) . . ?
O6' C30' C29' 108.3(6) . . ?
O1 Li1 O6 89.75(17) . . ?
O2 Li1 O1 77.84(14) . . ?
O2 Li1 O6 161.6(2) . . ?
O2 Li1 O6* 175.6(3) . . ?
O3 Li1 O1 92.68(17) . . ?
O3 Li1 O2 99.56(18) . . ?
O3 Li1 O4 79.55(14) . . ?
O3 Li1 O5 164.5(2) . . ?
O3 Li1 O6 94.5(2) . . ?
O3 Li1 O6* 84.4(2) . . ?
O4 Li1 O1 166.1(2) . . ?
O4 Li1 O2 92.04(15) . . ?
O4 Li1 O6 102.2(2) . . ?
O4 Li1 O6* 86.7(2) . . ?
O5 Li1 O1 96.25(17) . . ?
O5 Li1 O2 94.68(17) . . ?
O5 Li1 O4 93.97(17) . . ?
O5 Li1 O6 72.94(18) . . ?
O5 Li1 O6* 81.2(2) . . ?
O6* Li1 O1 104.1(2) . . ?
O1' Li1' O4' 167.3(2) . . ?
O1' Li1' O5" 87.5(2) . . ?
O1' Li1' O6' 100.2(2) . . ?
O2' Li1' O1' 77.94(14) . . ?
O2' Li1' O3' 99.03(17) . . ?
O2' Li1' O4' 93.70(18) . . ?
O2' Li1' O5" 165.1(3) . . ?
O2' Li1' O6' 85.55(19) . . ?
O3' Li1' O1' 93.74(17) . . ?
O3' Li1' O4' 78.01(14) . . ?
O3' Li1' O5" 85.2(2) . . ?
O3' Li1' O6' 166.0(2) . . ?
O4' Li1' O5" 101.2(2) . . ?
O4' Li1' O6' 88.5(2) . . ?
O5' Li1' O1' 92.5(2) . . ?
O5' Li1' O2' 157.3(3) . . ?
O5' Li1' O3' 102.1(2) . . ?
O5' Li1' O4' 98.6(2) . . ?
O5' Li1' O6' 75.8(2) . . ?
O6" Li1' O1' 98.8(2) . . ?
O6" Li1' O2' 102.2(3) . . ?
O6" Li1' O3' 157.1(3) . . ?
O6" Li1' O4' 92.2(2) . . ?
O6" Li1' O5" 76.4(3) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.759
1 1 0 2.087
0 2 0 2.245
1 2 0 2.852
-1 1 1 2.132
0 1 1 1.296
1 1 1 2.237
0 2 1 2.336
-1 0 2 2.078
0 0 2 1.295
1 0 2 2.287
-1 1 2 2.362
0 1 2 1.714
1 1 2 2.548
0 2 2 2.592
-1 1 3 2.729
0 1 3 2.244
0 0 4 2.592
0 1 4 2.824

_platon_squeeze_details          
;
TITL 6234_a.res in P2(1)/c
CELL   11.6347   18.1467   31.5962     90.00     95.76     90.00
SPGR P21/c
# Solvent Accessible Volume =       353
# Electrons Found in S.A.V. =        88
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.013 0.970 0.007 !       4.11 eA-3
C102 0.890 0.933 0.007 !       3.86 eA-3
C103 0.123 0.383 0.474 !       2.26 eA-3
Q104 0.191 0.145 0.608 !       0.86 eA-3
C105 0.940 0.031 0.962 !       0.69 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 176 45 ' '
2 0.000 0.500 0.500 176 45 ' '

_platon_squeeze_void_probe_radius 1.20
