#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:18:52 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/94/4349488.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4349488
loop_
_publ_author_name
'Zhang, Qiurui'
'Zhang, Wenjuan'
'Wang, Shengdong'
'Solan, Gregory A.'
'Liang, Tongling'
'Rajendran, Natesan Mannangatti'
'Sun, Wen-Hua'
_publ_section_title
;
 Sodium iminoquinolates with cubic and hexagonal prismatic motifs:
 synthesis, characterization and their catalytic behavior toward the ROP
 of rac-lactide
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1178
_journal_paper_doi               10.1039/C6QI00155F
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         'C172 H132 N8 Na4 O4, 2(C7 H8)'
_chemical_formula_sum            'C186 H148 N8 Na4 O4'
_chemical_formula_weight         2651.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-05-26
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-05-26 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.790(6)
_cell_length_b                   18.998(4)
_cell_length_c                   30.209(6)
_cell_measurement_reflns_used    23388
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4838
_cell_measurement_theta_min      1.2689
_cell_volume                     17210(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
????
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.0547
	          2theta: -19.9853
scan:
	Number of images: 358
	           Slice: -110.0000 - 69.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.0547
	          2theta: -19.9853
scan:
	Number of images: 332
	           Slice: -110.0000 - 56.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.0547
	          2theta: -19.9853
scan:
	Number of images: 180
	           Slice: -87.5000 - 2.5000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.0547
	          2theta: -19.9853
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0157
_diffrn_orient_matrix_UB_12      0.0169
_diffrn_orient_matrix_UB_13      -0.0240
_diffrn_orient_matrix_UB_21      -0.0454
_diffrn_orient_matrix_UB_22      0.0052
_diffrn_orient_matrix_UB_23      -0.0261
_diffrn_orient_matrix_UB_31      -0.0005
_diffrn_orient_matrix_UB_32      0.0342
_diffrn_orient_matrix_UB_33      0.0076
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            120753
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.27
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.122
_platon_squeeze_details
;

;
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         19726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.1047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0648P)²+29.0628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2312
_reflns_number_gt                15823
_reflns_number_total             19726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00155f1.cif
_cod_data_source_block           C4
_cod_original_cell_volume        17210(6)
_cod_database_code               4349488
_diffrn_number_total             20324
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C61(H61), C31(H31), C74(H74), C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C56(H56), C58(H58), C53(H53), C10(H10), C76(H76), C43(H43), C13(H13),
 C15(H15), C45(H45), C63(H63), C80(H80), C3(H3), C39(H39), C86(H86), C82(H82),
 C69(H69), C46(H46), C4(H4), C67(H67), C73(H73), C66(H66), C33(H33), C72(H72),
 C2(H2), C65(H65), C47(H47), C37(H37), C64(H64), C26(H26), C71(H71), C79(H79),
 C77(H77), C36(H36), C30(H30), C27(H27), C92(H92), C34(H34), C78(H78), C20(H20),
  C70(H70), C40(H40), C42(H42), C8(H8), C85(H85), C28(H28), C41(H41), C88(H88),
 C51(H51), C83(H83), C24(H24), C50(H50), C7(H7), C35(H35), C84(H84), C29(H29),
 C21(H21), C89(H89), C22(H22), C91(H91), C23(H23), C90(H90)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C60(H60A,H60B,H60C), C93(H93A,H93B,H93C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags_posn
Na2 Na -0.00352(4) 0.72043(6) 0.30493(4) 0.0387(3) Uani 1 d .
Na1 Na -0.05685(4) 0.84073(6) 0.23398(4) 0.0409(3) Uani 1 d .
O2 O 0.05548(7) 0.72060(11) 0.27052(7) 0.0386(5) Uani 1 d .
N3 N 0.04165(8) 0.62068(13) 0.33036(8) 0.0357(5) Uani 1 d .
N1 N -0.06898(8) 0.93644(13) 0.18140(8) 0.0384(6) Uani 1 d .
N2 N -0.13664(8) 0.91863(13) 0.22191(8) 0.0377(6) Uani 1 d .
N4 N -0.02112(8) 0.64230(12) 0.37551(8) 0.0330(5) Uani 1 d .
C59 C -0.02964(9) 0.67323(14) 0.45071(9) 0.0308(6) Uani 1 d .
C12 C -0.17024(10) 0.93717(16) 0.28365(10) 0.0374(7) Uani 1 d .
C54 C -0.04893(9) 0.64804(14) 0.40481(9) 0.0295(6) Uani 1 d .
C11 C -0.17468(9) 0.91718(16) 0.23749(10) 0.0359(6) Uani 1 d .
C61 C 0.01980(9) 0.69332(15) 0.46902(9) 0.0342(6) Uani 1 d .
H61 H 0.0260 0.7170 0.4430 0.041 Uiso 1 calc R
C55 C -0.09440(9) 0.63295(14) 0.38639(9) 0.0315(6) Uani 1 d .
C56 C -0.12055(10) 0.64145(15) 0.41507(10) 0.0352(6) Uani 1 d .
H56 H -0.1509 0.6316 0.4030 0.042 Uiso 1 calc R
C6 C -0.04209(10) 0.94045(16) 0.15444(10) 0.0381(7) Uani 1 d .
C58 C -0.05707(10) 0.68052(16) 0.47801(10) 0.0368(6) Uani 1 d .
H58 H -0.0447 0.6968 0.5086 0.044 Uiso 1 calc R
C75 C -0.16364(10) 0.62992(15) 0.31442(9) 0.0342(6) Uani 1 d .
C81 C -0.10593(10) 0.52988(16) 0.33014(10) 0.0383(7) Uani 1 d .
C53 C -0.00006(10) 0.58425(16) 0.37959(10) 0.0374(7) Uani 1 d .
H53 H -0.0070 0.5482 0.3969 0.045 Uiso 1 calc R
C44 C 0.08514(10) 0.67152(16) 0.28661(10) 0.0367(7) Uani 1 d .
C31 C -0.12392(10) 0.95887(16) 0.31724(10) 0.0375(7) Uani 1 d .
H31 H -0.1027 0.9268 0.3105 0.045 Uiso 1 calc R
C68 C 0.05158(10) 0.63105(15) 0.48248(10) 0.0353(6) Uani 1 d .
C38 C -0.11062(10) 1.03244(16) 0.30685(10) 0.0381(7) Uani 1 d .
C10 C -0.13361(11) 0.97375(18) 0.19922(11) 0.0450(8) Uani 1 d .
H10 H -0.1535 1.0102 0.1979 0.054 Uiso 1 calc R
C52 C 0.03476(10) 0.57158(16) 0.35818(11) 0.0397(7) Uani 1 d .
C62 C 0.02952(10) 0.74717(16) 0.50877(10) 0.0357(6) Uani 1 d .
C16 C -0.21582(10) 0.89454(16) 0.20642(10) 0.0358(6) Uani 1 d .
C49 C 0.07786(10) 0.61480(16) 0.31619(10) 0.0370(7) Uani 1 d .
C76 C -0.19862(10) 0.58289(17) 0.29907(10) 0.0391(7) Uani 1 d .
H76 H -0.1929 0.5348 0.3006 0.047 Uiso 1 calc R
C32 C -0.11920(10) 0.94618(17) 0.36893(10) 0.0397(7) Uani 1 d .
C57 C -0.10240(10) 0.66418(16) 0.46102(10) 0.0375(7) Uani 1 d .
C43 C -0.06922(12) 1.04138(18) 0.30131(11) 0.0473(8) Uani 1 d .
H43 H -0.0503 1.0030 0.3046 0.057 Uiso 1 calc R
C5 C -0.04812(12) 0.99363(18) 0.11943(11) 0.0475(8) Uani 1 d .
C1 C -0.00842(10) 0.88635(16) 0.16092(10) 0.0371(7) Uani 1 d .
C13 C -0.20813(10) 0.93646(16) 0.29707(10) 0.0393(7) Uani 1 d .
H13 H -0.2055 0.9502 0.3274 0.047 Uiso 1 calc R
C14 C -0.24958(10) 0.91607(16) 0.26692(10) 0.0395(7) Uani 1 d .
C48 C 0.10908(12) 0.55971(19) 0.33147(12) 0.0489(8) Uani 1 d .
C15 C -0.25237(10) 0.89464(16) 0.22187(10) 0.0395(7) Uani 1 d .
H15 H -0.2798 0.8798 0.2014 0.047 Uiso 1 calc R
C74 C -0.11458(9) 0.60797(15) 0.33557(9) 0.0337(6) Uani 1 d .
H74 H -0.0987 0.6335 0.3178 0.040 Uiso 1 calc R
C19 C -0.22500(11) 0.93036(18) 0.12231(11) 0.0454(8) Uani 1 d .
C45 C 0.12583(10) 0.66973(19) 0.27830(10) 0.0443(8) Uani 1 d .
H45 H 0.1326 0.7059 0.2610 0.053 Uiso 1 calc R
C63 C 0.02168(13) 0.81701(18) 0.49816(12) 0.0510(8) Uani 1 d .
H63 H 0.0121 0.8311 0.4669 0.061 Uiso 1 calc R
C80 C -0.17331(12) 0.70168(18) 0.31070(11) 0.0471(8) Uani 1 d .
H80 H -0.1501 0.7341 0.3203 0.057 Uiso 1 calc R
C3 C 0.00771(12) 0.9392(2) 0.09439(11) 0.0489(8) Uani 1 d .
H3 H 0.0243 0.9373 0.0742 0.059 Uiso 1 calc R
C17 C -0.29007(11) 0.9156(2) 0.28214(13) 0.0553(9) Uani 1 d .
H17A H -0.2809 0.9166 0.3158 0.083 Uiso 1 calc GR
H17B H -0.3071 0.8737 0.2707 0.083 Uiso 1 calc GR
H17C H -0.3081 0.9562 0.2696 0.083 Uiso 1 calc GR
C39 C -0.13816(11) 1.09026(18) 0.30183(11) 0.0474(8) Uani 1 d .
H39 H -0.1661 1.0849 0.3050 0.057 Uiso 1 calc R
C18 C -0.21969(10) 0.86945(17) 0.15691(10) 0.0408(7) Uani 1 d .
H18 H -0.1914 0.8463 0.1596 0.049 Uiso 1 calc R
C86 C -0.08634(11) 0.50868(19) 0.29754(11) 0.0486(8) Uani 1 d .
H86 H -0.0788 0.5423 0.2790 0.058 Uiso 1 calc R
C82 C -0.11745(12) 0.47888(18) 0.35684(12) 0.0508(8) Uani 1 d .
H82 H -0.1305 0.4923 0.3789 0.061 Uiso 1 calc R
C69 C 0.09306(11) 0.63535(18) 0.47642(12) 0.0462(8) Uani 1 d .
H69 H 0.1001 0.6749 0.4622 0.055 Uiso 1 calc R
C46 C 0.15684(11) 0.6154(2) 0.29510(11) 0.0522(9) Uani 1 d .
H46 H 0.1835 0.6166 0.2887 0.063 Uiso 1 calc R
C25 C -0.25613(10) 0.81349(18) 0.13939(10) 0.0428(7) Uani 1 d .
C4 C -0.02217(12) 0.9921(2) 0.08946(12) 0.0521(9) Uani 1 d .
H4 H -0.0255 1.0267 0.0668 0.062 Uiso 1 calc R
C67 C 0.04464(12) 0.72801(19) 0.55578(11) 0.0554(9) Uani 1 d .
H67 H 0.0506 0.6809 0.5639 0.066 Uiso 1 calc R
C73 C 0.04185(11) 0.57061(16) 0.50341(11) 0.0415(7) Uani 1 d .
H73 H 0.0142 0.5663 0.5074 0.050 Uiso 1 calc R
C66 C 0.05106(13) 0.7784(2) 0.59101(12) 0.0613(10) Uani 1 d .
H66 H 0.0612 0.7649 0.6224 0.074 Uiso 1 calc R
C33 C -0.11547(12) 0.9999(2) 0.40100(11) 0.0502(8) Uani 1 d .
H33 H -0.1179 1.0466 0.3912 0.060 Uiso 1 calc R
C9 C -0.10106(12) 0.98396(17) 0.17501(11) 0.0446(7) Uani 1 d .
C72 C 0.07287(12) 0.51694(18) 0.51835(12) 0.0510(8) Uani 1 d .
H72 H 0.0661 0.4770 0.5325 0.061 Uiso 1 calc R
C2 C 0.01445(11) 0.88700(18) 0.12917(10) 0.0438(7) Uani 1 d .
H2 H 0.0351 0.8516 0.1309 0.053 Uiso 1 calc R
C65 C 0.04245(12) 0.84786(19) 0.57937(13) 0.0538(9) Uani 1 d .
H65 H 0.0466 0.8816 0.6027 0.065 Uiso 1 calc R
C47 C 0.14909(12) 0.5611(2) 0.32049(12) 0.0543(9) Uani 1 d .
H47 H 0.1699 0.5250 0.3306 0.065 Uiso 1 calc R
C60 C -0.13087(12) 0.6735(2) 0.49175(12) 0.0553(9) Uani 1 d .
H60A H -0.1355 0.7228 0.4955 0.083 Uiso 1 calc GR
H60B H -0.1161 0.6527 0.5219 0.083 Uiso 1 calc GR
H60C H -0.1591 0.6509 0.4774 0.083 Uiso 1 calc GR
C37 C -0.11651(11) 0.87736(18) 0.38499(11) 0.0455(8) Uani 1 d .
H37 H -0.1201 0.8406 0.3637 0.055 Uiso 1 calc R
C64 C 0.02768(14) 0.86721(19) 0.53307(14) 0.0611(10) Uani 1 d .
H64 H 0.0216 0.9143 0.5250 0.073 Uiso 1 calc R
C26 C -0.29658(12) 0.8261(2) 0.10501(12) 0.0577(10) Uani 1 d .
H26 H -0.3021 0.8697 0.0902 0.069 Uiso 1 calc R
C71 C 0.11385(12) 0.52284(19) 0.51222(13) 0.0560(9) Uani 1 d .
H71 H 0.1347 0.4869 0.5223 0.067 Uiso 1 calc R
C79 C -0.21671(13) 0.7252(2) 0.29298(13) 0.0593(10) Uani 1 d .
H79 H -0.2226 0.7733 0.2910 0.071 Uiso 1 calc R
C77 C -0.24247(11) 0.6068(2) 0.28131(12) 0.0547(9) Uani 1 d .
H77 H -0.2658 0.5748 0.2715 0.066 Uiso 1 calc R
C36 C -0.10869(12) 0.8620(2) 0.43154(13) 0.0590(10) Uani 1 d .
H36 H -0.1063 0.8154 0.4416 0.071 Uiso 1 calc R
C30 C -0.24863(12) 0.7470(2) 0.15980(12) 0.0537(9) Uani 1 d .
H30 H -0.2213 0.7372 0.1826 0.064 Uiso 1 calc R
C27 C -0.32912(13) 0.7744(2) 0.09231(13) 0.0658(11) Uani 1 d .
H27 H -0.3564 0.7839 0.0694 0.079 Uiso 1 calc R
C92 C 0.17817(15) 0.7660(3) 0.48101(13) 0.0702(12) Uani 1 d .
H92 H 0.2004 0.7584 0.5097 0.084 Uiso 1 calc R
C34 C -0.10804(15) 0.9838(2) 0.44792(13) 0.0667(11) Uani 1 d .
H34 H -0.1055 1.0203 0.4692 0.080 Uiso 1 calc R
C78 C -0.25119(12) 0.6781(2) 0.27834(14) 0.0615(10) Uani 1 d .
H78 H -0.2804 0.6941 0.2664 0.074 Uiso 1 calc R
C20 C -0.24719(12) 0.9915(2) 0.12539(13) 0.0562(9) Uani 1 d .
H20 H -0.2593 0.9967 0.1493 0.067 Uiso 1 calc R
C70 C 0.12388(12) 0.5819(2) 0.49118(14) 0.0553(9) Uani 1 d .
H70 H 0.1515 0.5857 0.4869 0.066 Uiso 1 calc R
C40 C -0.12460(13) 1.15660(19) 0.29215(13) 0.0586(10) Uani 1 d .
H40 H -0.1431 1.1954 0.2897 0.070 Uiso 1 calc R
C42 C -0.05590(13) 1.1074(2) 0.29094(12) 0.0563(9) Uani 1 d .
H42 H -0.0282 1.1131 0.2872 0.068 Uiso 1 calc R
C8 C -0.10710(15) 1.0408(2) 0.14358(15) 0.0675(11) Uani 1 d .
H8 H -0.1287 1.0748 0.1414 0.081 Uiso 1 calc R
C85 C -0.07779(14) 0.4382(2) 0.29218(15) 0.0664(11) Uani 1 d .
H85 H -0.0640 0.4245 0.2708 0.080 Uiso 1 calc R
C28 C -0.32165(14) 0.7094(3) 0.11310(14) 0.0678(11) Uani 1 d .
H28 H -0.3437 0.6750 0.1046 0.081 Uiso 1 calc R
C41 C -0.08405(14) 1.1645(2) 0.28622(13) 0.0629(10) Uani 1 d .
H41 H -0.0754 1.2085 0.2790 0.076 Uiso 1 calc R
C87 C 0.17860(14) 0.7280(2) 0.44192(14) 0.0633(10) Uani 1 d .
C88 C 0.14401(16) 0.7420(3) 0.39924(14) 0.0730(13) Uani 1 d .
H88 H 0.1431 0.7183 0.3720 0.088 Uiso 1 calc R
C51 C 0.06154(14) 0.5113(2) 0.37145(15) 0.0637(11) Uani 1 d .
H51 H 0.0545 0.4760 0.3892 0.076 Uiso 1 calc R
C83 C -0.10977(14) 0.4082(2) 0.35119(14) 0.0635(11) Uani 1 d .
H83 H -0.1179 0.3744 0.3691 0.076 Uiso 1 calc R
C24 C -0.20748(15) 0.9232(2) 0.08611(13) 0.0671(11) Uani 1 d .
H24 H -0.1928 0.8819 0.0833 0.081 Uiso 1 calc R
C50 C 0.09821(14) 0.5056(2) 0.35772(15) 0.0676(11) Uani 1 d .
H50 H 0.1161 0.4658 0.3657 0.081 Uiso 1 calc R
C7 C -0.08055(15) 1.0447(2) 0.11646(14) 0.0674(11) Uani 1 d .
H7 H -0.0840 1.0820 0.0956 0.081 Uiso 1 calc R
C35 C -0.10435(15) 0.9162(2) 0.46343(13) 0.0701(12) Uani 1 d .
H35 H -0.0990 0.9064 0.4950 0.084 Uiso 1 calc R
C84 C -0.09010(15) 0.3887(2) 0.31910(16) 0.0724(12) Uani 1 d .
H84 H -0.0849 0.3412 0.3153 0.087 Uiso 1 calc R
C29 C -0.28069(14) 0.6955(2) 0.14705(14) 0.0667(11) Uani 1 d .
H29 H -0.2750 0.6514 0.1611 0.080 Uiso 1 calc R
C21 C -0.25155(16) 1.0452(2) 0.09311(15) 0.0747(12) Uani 1 d .
H21 H -0.2667 1.0862 0.0955 0.090 Uiso 1 calc R
C89 C 0.11175(17) 0.7907(3) 0.39831(16) 0.0796(14) Uani 1 d .
H89 H 0.0889 0.7989 0.3702 0.096 Uiso 1 calc R
C22 C -0.23374(18) 1.0383(3) 0.05777(15) 0.0872(15) Uani 1 d .
H22 H -0.2364 1.0746 0.0363 0.105 Uiso 1 calc R
C91 C 0.14532(19) 0.8146(3) 0.47780(17) 0.0805(14) Uani 1 d .
H91 H 0.1459 0.8396 0.5044 0.097 Uiso 1 calc R
C23 C -0.21187(19) 0.9769(3) 0.05449(16) 0.0925(17) Uani 1 d .
H23 H -0.1999 0.9718 0.0305 0.111 Uiso 1 calc R
C90 C 0.11211(19) 0.8270(3) 0.43681(19) 0.0849(14) Uani 1 d .
H90 H 0.0900 0.8599 0.4352 0.102 Uiso 1 calc R
C93 C 0.21183(18) 0.6732(4) 0.4428(2) 0.111(2) Uani 1 d .
H93A H 0.2344 0.6927 0.4318 0.167 Uiso 1 calc GR
H93B H 0.1974 0.6348 0.4229 0.167 Uiso 1 calc GR
H93C H 0.2253 0.6564 0.4744 0.167 Uiso 1 calc GR
O1 O -0.00158(7) 0.84001(11) 0.19467(7) 0.0389(5) Uani 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Na2 Na2 Na1 55.97(3) 2 2
Na1 Na2 Na2 62.55(4) . 2
Na1 Na2 Na1 61.85(5) . 2
O2 Na2 Na2 43.23(6) . 2
O2 Na2 Na2 45.55(6) 2 2
O2 Na2 Na1 45.48(6) 2 .
O2 Na2 Na1 41.69(6) . 2
O2 Na2 Na1 87.68(6) 2 2
O2 Na2 Na1 91.43(6) . .
O2 Na2 O2 88.78(8) 2 .
O2 Na2 N3 118.66(9) 2 .
O2 Na2 N4 119.31(8) 2 .
O2 Na2 N4 134.77(8) . .
N3 Na2 Na2 95.06(7) . 2
N3 Na2 Na1 157.59(8) . .
N3 Na2 Na1 107.38(7) . 2
N3 Na2 O2 70.46(8) . .
N3 Na2 N4 65.07(8) . .
N4 Na2 Na2 146.84(5) . 2
N4 Na2 Na1 152.69(7) . 2
N4 Na2 Na1 133.73(7) . .
O1 Na2 Na2 88.72(6) 2 2
O1 Na2 Na1 44.83(6) 2 2
O1 Na2 Na1 46.64(6) 2 .
O1 Na2 O2 91.72(8) 2 2
O1 Na2 O2 86.40(8) 2 .
O1 Na2 N3 140.24(10) 2 .
O1 Na2 N4 123.78(8) 2 .
Na2 Na1 Na2 61.49(4) . 2
Na2 Na1 Na1 62.34(4) . 2
Na1 Na1 Na2 55.81(3) 2 2
O2 Na1 Na2 44.90(6) 2 2
O2 Na1 Na2 46.54(6) 2 .
O2 Na1 Na1 88.72(6) 2 2
O2 Na1 N1 136.94(9) 2 .
O2 Na1 N2 122.92(9) 2 .
O2 Na1 O1 86.22(8) 2 .
O2 Na1 O1 91.37(8) 2 2
N1 Na1 Na2 158.59(8) . .
N1 Na1 Na2 105.51(7) . 2
N1 Na1 Na1 96.41(8) . 2
N1 Na1 N2 64.84(9) . .
N1 Na1 O1 69.99(8) . .
N2 Na1 Na2 151.14(7) . 2
N2 Na1 Na2 134.86(7) . .
N2 Na1 Na1 147.98(6) . 2
O1 Na1 Na2 90.86(6) . .
O1 Na1 Na2 87.03(6) 2 2
O1 Na1 Na2 41.45(6) . 2
O1 Na1 Na2 45.23(6) 2 .
O1 Na1 Na1 45.19(6) 2 2
O1 Na1 Na1 43.00(6) . 2
O1 Na1 N1 121.91(10) 2 .
O1 Na1 N2 121.50(8) 2 .
O1 Na1 N2 134.27(8) . .
O1 Na1 O1 88.19(8) 2 .
Na2 O2 Na2 91.22(8) 2 .
Na1 O2 Na2 93.41(8) 2 .
Na1 O2 Na2 87.97(8) 2 2
C44 O2 Na2 113.98(18) . .
C44 O2 Na2 123.75(17) . 2
C44 O2 Na1 135.39(19) . 2
C52 N3 Na2 124.4(2) . .
C52 N3 C49 118.6(3) . .
C49 N3 Na2 116.9(2) . .
C6 N1 Na1 116.7(2) . .
C9 N1 Na1 124.6(2) . .
C9 N1 C6 118.6(3) . .
C11 N2 Na1 139.27(18) . .
C10 N2 Na1 105.8(2) . .
C10 N2 C11 114.5(3) . .
C54 N4 Na2 137.89(17) . .
C53 N4 Na2 107.49(19) . .
C53 N4 C54 114.4(2) . .
C54 C59 C61 120.1(2) . .
C58 C59 C54 117.8(3) . .
C58 C59 C61 122.1(2) . .
C11 C12 C31 119.0(3) . .
C13 C12 C11 118.3(3) . .
C13 C12 C31 122.7(3) . .
C59 C54 N4 118.4(2) . .
C55 C54 N4 120.2(2) . .
C55 C54 C59 121.3(2) . .
C12 C11 N2 120.1(3) . .
C16 C11 N2 119.1(2) . .
C16 C11 C12 120.8(3) . .
C68 C61 C59 114.4(2) . .
C68 C61 C62 111.5(2) . .
C62 C61 C59 111.5(2) . .
C54 C55 C74 119.8(2) . .
C56 C55 C54 118.7(2) . .
C56 C55 C74 121.4(2) . .
C57 C56 C55 121.5(3) . .
N1 C6 C5 121.6(3) . .
N1 C6 C1 117.4(3) . .
C5 C6 C1 120.9(3) . .
C59 C58 C57 122.3(3) . .
C76 C75 C74 123.9(3) . .
C76 C75 C80 118.3(3) . .
C80 C75 C74 117.8(3) . .
C86 C81 C74 119.8(3) . .
C82 C81 C74 121.6(3) . .
C82 C81 C86 118.5(3) . .
N4 C53 C52 123.0(3) . .
O2 C44 C49 120.9(3) . .
O2 C44 C45 123.4(3) . .
C45 C44 C49 115.8(3) . .
C38 C31 C12 112.3(2) . .
C38 C31 C32 114.4(2) . .
C32 C31 C12 112.1(3) . .
C69 C68 C61 119.5(3) . .
C69 C68 C73 118.1(3) . .
C73 C68 C61 122.3(3) . .
C43 C38 C31 118.4(3) . .
C39 C38 C31 122.9(3) . .
C39 C38 C43 118.7(3) . .
N2 C10 C9 124.8(3) . .
N3 C52 C53 118.1(3) . .
N3 C52 C51 123.0(3) . .
C51 C52 C53 118.7(3) . .
C63 C62 C61 119.4(3) . .
C63 C62 C67 117.9(3) . .
C67 C62 C61 122.6(3) . .
C11 C16 C18 120.2(3) . .
C15 C16 C11 118.3(3) . .
C15 C16 C18 121.5(3) . .
N3 C49 C44 116.9(3) . .
N3 C49 C48 122.4(3) . .
C48 C49 C44 120.5(3) . .
C75 C76 C77 120.6(3) . .
C33 C32 C31 123.5(3) . .
C33 C32 C37 117.9(3) . .
C37 C32 C31 118.5(3) . .
C56 C57 C58 118.3(3) . .
C56 C57 C60 121.3(3) . .
C58 C57 C60 120.4(3) . .
C38 C43 C42 120.5(3) . .
C4 C5 C6 119.7(3) . .
C7 C5 C6 117.0(3) . .
C7 C5 C4 123.3(3) . .
C2 C1 C6 115.8(3) . .
O1 C1 C6 120.4(2) . .
O1 C1 C2 123.8(3) . .
C14 C13 C12 122.5(3) . .
C13 C14 C15 117.5(3) . .
C13 C14 C17 121.6(3) . .
C15 C14 C17 120.9(3) . .
C49 C48 C47 119.9(3) . .
C50 C48 C49 116.6(3) . .
C50 C48 C47 123.5(3) . .
C16 C15 C14 122.6(3) . .
C55 C74 C75 111.3(2) . .
C81 C74 C55 112.3(2) . .
C81 C74 C75 114.4(2) . .
C20 C19 C18 122.3(3) . .
C20 C19 C24 119.0(3) . .
C24 C19 C18 118.8(3) . .
C44 C45 C46 122.3(3) . .
C62 C63 C64 121.3(3) . .
C79 C80 C75 121.0(3) . .
C4 C3 C2 122.1(3) . .
C38 C39 C40 120.9(3) . .
C19 C18 C16 112.7(3) . .
C19 C18 C25 112.9(3) . .
C25 C18 C16 111.0(3) . .
C85 C86 C81 121.0(4) . .
C83 C82 C81 121.0(4) . .
C70 C69 C68 121.1(3) . .
C47 C46 C45 121.8(3) . .
C26 C25 C18 123.3(3) . .
C26 C25 C30 118.1(3) . .
C30 C25 C18 118.6(3) . .
C3 C4 C5 118.8(3) . .
C62 C67 C66 120.9(3) . .
C72 C73 C68 120.8(3) . .
C65 C66 C67 120.0(3) . .
C32 C33 C34 119.8(4) . .
N1 C9 C10 118.3(3) . .
N1 C9 C8 123.1(3) . .
C8 C9 C10 118.5(3) . .
C71 C72 C73 119.9(3) . .
C1 C2 C3 122.6(3) . .
C66 C65 C64 119.5(3) . .
C46 C47 C48 119.5(3) . .
C36 C37 C32 121.8(3) . .
C65 C64 C63 120.4(3) . .
C25 C26 C27 120.6(4) . .
C70 C71 C72 120.1(3) . .
C78 C79 C80 120.2(4) . .
C78 C77 C76 120.0(3) . .
C37 C36 C35 119.7(4) . .
C29 C30 C25 121.4(3) . .
C28 C27 C26 120.8(4) . .
C91 C92 C87 120.8(4) . .
C35 C34 C33 121.7(4) . .
C79 C78 C77 119.9(3) . .
C19 C20 C21 120.5(4) . .
C69 C70 C71 120.0(3) . .
C41 C40 C39 119.8(4) . .
C41 C42 C43 119.7(4) . .
C7 C8 C9 118.3(3) . .
C84 C85 C86 119.0(4) . .
C27 C28 C29 119.1(4) . .
C40 C41 C42 120.4(4) . .
C92 C87 C88 117.0(4) . .
C92 C87 C93 124.0(4) . .
C88 C87 C93 119.0(4) . .
C89 C88 C87 119.6(4) . .
C50 C51 C52 118.4(3) . .
C84 C83 C82 119.4(4) . .
C23 C24 C19 120.0(4) . .
C51 C50 C48 120.5(3) . .
C8 C7 C5 121.1(3) . .
C34 C35 C36 119.0(4) . .
C83 C84 C85 121.1(4) . .
C30 C29 C28 119.9(4) . .
C22 C21 C20 120.4(4) . .
C90 C89 C88 122.3(4) . .
C21 C22 C23 119.0(4) . .
C90 C91 C92 121.7(5) . .
C24 C23 C22 121.1(4) . .
C89 C90 C91 118.7(5) . .
Na2 O1 Na1 93.72(8) 2 .
Na2 O1 Na1 88.13(8) 2 2
Na1 O1 Na1 91.81(8) 2 .
C1 O1 Na2 131.92(18) . 2
C1 O1 Na1 126.24(18) . 2
C1 O1 Na1 114.66(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na2 Na2 3.400(2) 2
Na2 Na1 3.2061(18) .
Na2 Na1 3.4332(17) 2
Na2 O2 2.329(2) 2
Na2 O2 2.428(2) .
Na2 N3 2.348(3) .
Na2 N4 2.803(3) .
Na2 O1 2.277(2) 2
Na1 Na2 3.4332(17) 2
Na1 Na1 3.418(3) 2
Na1 O2 2.287(3) 2
Na1 N1 2.360(3) .
Na1 N2 2.853(3) .
Na1 O1 2.426(2) .
Na1 O1 2.332(2) 2
O2 Na2 2.329(2) 2
O2 Na1 2.287(3) 2
O2 C44 1.300(4) .
N3 C52 1.322(4) .
N3 C49 1.359(4) .
N1 C6 1.365(4) .
N1 C9 1.327(4) .
N2 C11 1.436(4) .
N2 C10 1.273(4) .
N4 C54 1.448(3) .
N4 C53 1.275(4) .
C59 C54 1.401(4) .
C59 C61 1.531(4) .
C59 C58 1.392(4) .
C12 C11 1.406(4) .
C12 C31 1.541(4) .
C12 C13 1.393(4) .
C54 C55 1.396(4) .
C11 C16 1.401(4) .
C61 C68 1.521(4) .
C61 C62 1.529(4) .
C55 C56 1.395(4) .
C55 C74 1.530(4) .
C56 C57 1.384(4) .
C6 C5 1.429(4) .
C6 C1 1.449(4) .
C58 C57 1.395(4) .
C75 C76 1.381(4) .
C75 C74 1.534(4) .
C75 C80 1.394(4) .
C81 C74 1.528(4) .
C81 C86 1.388(4) .
C81 C82 1.386(4) .
C53 C52 1.475(4) .
C44 C49 1.467(4) .
C44 C45 1.398(4) .
C31 C38 1.523(4) .
C31 C32 1.537(4) .
C68 C69 1.393(4) .
C68 C73 1.394(4) .
C38 C43 1.391(4) .
C38 C39 1.381(4) .
C10 C9 1.465(4) .
C52 C51 1.404(5) .
C62 C63 1.368(4) .
C62 C67 1.388(4) .
C16 C15 1.389(4) .
C16 C18 1.535(4) .
C49 C48 1.410(4) .
C76 C77 1.393(5) .
C32 C33 1.384(4) .
C32 C37 1.387(4) .
C57 C60 1.507(4) .
C43 C42 1.393(5) .
C5 C4 1.413(5) .
C5 C7 1.397(5) .
C1 C2 1.383(4) .
C1 O1 1.309(3) .
C13 C14 1.385(4) .
C14 C15 1.395(4) .
C14 C17 1.504(4) .
C48 C47 1.417(5) .
C48 C50 1.409(5) .
C19 C18 1.531(4) .
C19 C20 1.378(5) .
C19 C24 1.389(5) .
C45 C46 1.401(5) .
C63 C64 1.387(5) .
C80 C79 1.378(5) .
C3 C4 1.356(5) .
C3 C2 1.408(5) .
C39 C40 1.394(5) .
C18 C25 1.532(5) .
C86 C85 1.386(5) .
C82 C83 1.385(5) .
C69 C70 1.378(5) .
C46 C47 1.356(5) .
C25 C26 1.379(4) .
C25 C30 1.392(5) .
C67 C66 1.395(5) .
C73 C72 1.386(4) .
C66 C65 1.369(5) .
C33 C34 1.391(5) .
C9 C8 1.408(5) .
C72 C71 1.380(5) .
C65 C64 1.370(5) .
C37 C36 1.376(5) .
C26 C27 1.385(5) .
C71 C70 1.379(5) .
C79 C78 1.371(5) .
C77 C78 1.378(5) .
C36 C35 1.385(6) .
C30 C29 1.372(5) .
C27 C28 1.370(6) .
C92 C87 1.388(6) .
C92 C91 1.374(7) .
C34 C35 1.359(6) .
C20 C21 1.387(5) .
C40 C41 1.367(6) .
C42 C41 1.383(5) .
C8 C7 1.360(5) .
C85 C84 1.383(6) .
C28 C29 1.389(6) .
C87 C88 1.414(6) .
C87 C93 1.477(7) .
C88 C89 1.375(7) .
C51 C50 1.365(5) .
C83 C84 1.368(6) .
C24 C23 1.373(6) .
C21 C22 1.371(6) .
C89 C90 1.349(7) .
C22 C23 1.379(6) .
C91 C90 1.355(7) .
O1 Na2 2.277(2) 2
O1 Na1 2.332(2) 2
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 0.170 0.750 -0.080 1880 370 ' '
2 0.670 0.250 -0.080 1880 370 ' '
3 0.000 0.013 0.250 9 1 ' '
4 0.500 0.513 0.250 9 1 ' '
5 0.000 0.987 0.750 9 1 ' '
6 0.500 0.487 0.750 9 1 ' '
