# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1833051'
_audit_update_record             
;
2018-03-28 deposited with the CCDC.
2018-04-12 downloaded from the CCDC.
;
_audit_creation_date             2017-06-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_common            RbNTZF
_chemical_name_systematic        RbNTZF
_chemical_formula_moiety         'C3 N7 O3 Rb'
_chemical_formula_sum            'C3 N7 O3 Rb'
_chemical_formula_weight         267.57
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
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, z'
4 '-x+1/2, y, z+1/2'

_cell_length_a                   10.203(2)
_cell_length_b                   9.936(2)
_cell_length_c                   7.3949(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     749.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2623
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      2.0496
_exptl_absorpt_coefficient_mu    6.599
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1433
_diffrn_reflns_theta_full        19.99
_diffrn_reflns_theta_max         19.99
_diffrn_reflns_theta_min         2.05
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                663
_reflns_number_total             671
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.207
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.330
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         671
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.329
_refine_ls_shift/su_max          0.473
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0745P)²+3.1314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1247
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Rb1 Rb -0.08638(10) -0.62379(10) -0.4557(4) 0.0155(6) Uani 1 d . . .
O1 O -0.3604(10) -0.7858(10) -0.6178(15) 0.024(3) Uani 1 d . . .
O2 O -0.1178(11) -0.7406(12) -0.8350(18) 0.033(4) Uani 1 d . . .
O3 O -0.1300(8) -0.9351(8) -0.4908(14) 0.018(2) Uani 1 d . . .
N1 N -0.4156(9) -0.7976(10) -0.477(2) 0.014(3) Uani 1 d . . .
N2 N 0.1617(12) -0.7399(10) -0.2672(17) 0.018(3) Uani 1 d . . .
N3 N -0.0132(11) -0.9949(10) -0.5315(15) 0.015(3) Uani 1 d . . .
N4 N -0.7142(11) -0.9814(11) -0.3965(12) 0.014(3) Uani 1 d . . .
N5 N -0.1439(13) -0.3521(13) -0.2280(19) 0.021(4) Uani 1 d . . .
N6 N -0.1500(15) -0.3819(12) -0.690(3) 0.021(4) Uani 1 d . . .
N7 N -0.2668(13) -0.4372(10) -0.6651(16) 0.019(3) Uani 1 d . . .
C1 C -0.5228(10) -0.8890(11) -0.458(3) 0.007(3) Uani 1 d . . .
C2 C -0.6481(14) -0.8709(12) -0.368(2) 0.008(4) Uani 1 d . . .
C3 C 0.2897(13) -0.7561(13) -0.292(2) 0.008(3) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb1 O1 3.021(12) 4_455 ?
Rb1 O1 3.441(10) . ?
Rb1 O2 3.355(11) 4_455 ?
Rb1 O2 3.052(14) . ?
Rb1 O3 3.136(8) . ?
Rb1 N2 3.111(12) . ?
Rb1 N5 3.104(14) 2_544 ?
Rb1 N5 3.235(14) . ?
Rb1 N6 3.110(16) 2_545 ?
Rb1 N6 3.033(16) . ?
Rb1 N7 3.209(13) 4_455 ?
Rb1 N7 3.038(13) . ?
O1 Rb1 3.021(12) 4_454 ?
O1 N1 1.190(18) . ?
O2 Rb1 3.355(11) 4_454 ?
O2 N1 1.240(18) 4_454 ?
O3 N3 1.365(14) . ?
O3 N4 1.383(14) 3_535 ?
N1 O2 1.240(18) 4_455 ?
N1 C1 1.429(14) . ?
N2 N6 1.343(18) 2_545 ?
N2 C3 1.330(18) . ?
N3 C1 1.279(17) 3_535 ?
N4 O3 1.383(14) 3_435 ?
N4 C2 1.307(16) . ?
N5 Rb1 3.104(14) 2_545 ?
N5 N7 1.327(17) 4_455 ?
N5 C3 1.36(2) 3_445 ?
N6 Rb1 3.110(16) 2_544 ?
N6 N2 1.343(18) 2_544 ?
N6 N7 1.325(18) . ?
N7 Rb1 3.209(13) 4_454 ?
N7 Rb1 3.660(11) 3_445 ?
N7 N5 1.327(17) 4_454 ?
C1 N3 1.279(17) 3_435 ?
C1 C2 1.45(2) . ?
C2 C3 1.42(2) 1_455 ?
C3 N5 1.36(2) 3_545 ?
C3 C2 1.42(2) 1_655 ?

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 Rb1 O1 83.9(2) 4_455 . ?
O1 Rb1 O2 122.6(3) 4_455 . ?
O1 Rb1 O2 55.5(3) 4_455 4_455 ?
O1 Rb1 O3 61.2(3) 4_455 . ?
O1 Rb1 N2 65.1(3) 4_455 . ?
O1 Rb1 N5 88.9(3) 4_455 . ?
O1 Rb1 N5 129.2(3) 4_455 2_544 ?
O1 Rb1 N6 68.1(3) 4_455 2_545 ?
O1 Rb1 N6 148.9(3) 4_455 . ?
O1 Rb1 N7 129.6(3) 4_455 . ?
O1 Rb1 N7 70.7(3) 4_455 4_455 ?
O2 Rb1 O1 36.9(2) 4_455 . ?
O2 Rb1 O1 54.3(3) . . ?
O2 Rb1 O2 91.1(3) . 4_455 ?
O2 Rb1 O3 62.2(3) . . ?
O2 Rb1 N2 110.9(3) . . ?
O2 Rb1 N5 56.9(3) . 2_544 ?
O2 Rb1 N5 140.9(3) . . ?
O2 Rb1 N6 132.0(4) . 2_545 ?
O2 Rb1 N7 141.8(3) . 4_455 ?
O3 Rb1 O1 52.7(2) . . ?
O3 Rb1 O2 63.5(3) . 4_455 ?
O3 Rb1 N5 147.2(3) . . ?
O3 Rb1 N7 124.0(3) . 4_455 ?
N2 Rb1 O1 130.1(2) . . ?
N2 Rb1 O2 119.0(3) . 4_455 ?
N2 Rb1 O3 77.7(2) . . ?
N2 Rb1 N5 102.9(3) . . ?
N2 Rb1 N6 24.9(3) . 2_545 ?
N2 Rb1 N7 107.1(3) . 4_455 ?
N5 Rb1 O1 115.1(3) . . ?
N5 Rb1 O1 110.7(3) 2_544 . ?
N5 Rb1 O2 145.8(3) 2_544 4_455 ?
N5 Rb1 O2 89.3(3) . 4_455 ?
N5 Rb1 O3 88.7(3) 2_544 . ?
N5 Rb1 N2 69.3(4) 2_544 . ?
N5 Rb1 N5 122.6(2) 2_544 . ?
N5 Rb1 N6 79.9(3) 2_544 2_545 ?
N5 Rb1 N7 146.3(3) 2_544 4_455 ?
N6 Rb1 O1 149.1(3) 2_545 . ?
N6 Rb1 O1 89.9(3) . . ?
N6 Rb1 O2 103.5(4) . 4_455 ?
N6 Rb1 O2 122.4(4) 2_545 4_455 ?
N6 Rb1 O2 75.7(4) . . ?
N6 Rb1 O3 100.4(3) 2_545 . ?
N6 Rb1 O3 134.7(4) . . ?
N6 Rb1 N2 136.4(4) . . ?
N6 Rb1 N5 78.3(3) 2_545 . ?
N6 Rb1 N5 66.3(3) . . ?
N6 Rb1 N5 81.5(4) . 2_544 ?
N6 Rb1 N6 120.81(19) . 2_545 ?
N6 Rb1 N7 79.9(4) . 4_455 ?
N6 Rb1 N7 25.2(3) . . ?
N6 Rb1 N7 85.9(4) 2_545 4_455 ?
N7 Rb1 O1 67.4(3) . . ?
N7 Rb1 O1 97.1(3) 4_455 . ?
N7 Rb1 O2 78.6(3) . 4_455 ?
N7 Rb1 O2 72.5(3) . . ?
N7 Rb1 O2 66.5(3) 4_455 4_455 ?
N7 Rb1 O3 118.3(3) . . ?
N7 Rb1 N2 161.4(3) . . ?
N7 Rb1 N5 100.1(3) . 2_544 ?
N7 Rb1 N5 69.3(3) . . ?
N7 Rb1 N5 23.8(3) 4_455 . ?
N7 Rb1 N6 141.3(3) . 2_545 ?
N7 Rb1 N7 72.89(17) . 4_455 ?
Rb1 O1 Rb1 100.7(3) 4_454 . ?
N1 O1 Rb1 97.2(8) . . ?
N1 O1 Rb1 133.7(8) . 4_454 ?
Rb1 O2 Rb1 102.0(4) . 4_454 ?
N1 O2 Rb1 157.3(9) 4_454 . ?
N1 O2 Rb1 100.4(8) 4_454 4_454 ?
N3 O3 Rb1 108.9(6) . . ?
N3 O3 N4 113.1(7) . 3_535 ?
N4 O3 Rb1 129.6(7) 3_535 . ?
O1 N1 O2 124.5(10) . 4_455 ?
O1 N1 C1 120.7(16) . . ?
O2 N1 C1 114.7(16) 4_455 . ?
N6 N2 Rb1 77.5(8) 2_545 . ?
C3 N2 Rb1 141.4(10) . . ?
C3 N2 N6 104.8(12) . 2_545 ?
C1 N3 O3 103.4(10) 3_535 . ?
C2 N4 O3 105.4(10) . 3_435 ?
Rb1 N5 Rb1 97.8(4) 2_545 . ?
N7 N5 Rb1 104.1(9) 4_455 2_545 ?
N7 N5 Rb1 77.0(8) 4_455 . ?
N7 N5 C3 106.5(12) 4_455 3_445 ?
C3 N5 Rb1 124.7(11) 3_445 . ?
C3 N5 Rb1 131.8(10) 3_445 2_545 ?
Rb1 N6 Rb1 102.1(4) . 2_544 ?
N2 N6 Rb1 77.5(9) 2_544 2_544 ?
N2 N6 Rb1 167.3(12) 2_544 . ?
N7 N6 Rb1 142.4(11) . 2_544 ?
N7 N6 Rb1 77.6(9) . . ?
N7 N6 N2 110.6(13) . 2_544 ?
Rb1 N7 Rb1 115.2(3) . 3_445 ?
Rb1 N7 Rb1 87.9(3) 4_454 3_445 ?
Rb1 N7 Rb1 105.8(3) . 4_454 ?
N5 N7 Rb1 55.3(8) 4_454 3_445 ?
N5 N7 Rb1 169.6(9) 4_454 . ?
N5 N7 Rb1 79.2(9) 4_454 4_454 ?
N6 N7 Rb1 77.2(9) . . ?
N6 N7 Rb1 142.3(8) . 3_445 ?
N6 N7 Rb1 124.5(10) . 4_454 ?
N6 N7 N5 107.8(11) . 4_454 ?
N1 C1 C2 129.8(12) . . ?
N3 C1 N1 118.2(13) 3_435 . ?
N3 C1 C2 112.0(10) 3_435 . ?
N4 C2 C1 106.0(10) . . ?
N4 C2 C3 120.6(13) . 1_455 ?
C3 C2 C1 132.3(11) 1_455 . ?
N2 C3 N5 110.2(12) . 3_545 ?
N2 C3 C2 126.3(13) . 1_655 ?
N5 C3 C2 123.5(11) 3_545 1_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rb1 O1 N1 O2 -101.1(13) 4_454 . . 4_455 ?
Rb1 O1 N1 O2 11.2(13) . . . 4_455 ?
Rb1 O1 N1 C1 -164.3(9) . . . . ?
Rb1 O1 N1 C1 83.4(13) 4_454 . . . ?
Rb1 O3 N3 C1 149.1(10) . . . 3_535 ?
Rb1 N2 C3 N5 90.0(18) . . . 3_545 ?
Rb1 N2 C3 C2 -92.6(17) . . . 1_655 ?
Rb1 N6 N7 Rb1 93.7(15) 2_544 . . . ?
Rb1 N6 N7 Rb1 -7(2) 2_544 . . 4_454 ?
Rb1 N6 N7 Rb1 114.8(15) . . . 3_445 ?
Rb1 N6 N7 Rb1 -151.5(8) 2_544 . . 3_445 ?
Rb1 N6 N7 Rb1 -100.5(8) . . . 4_454 ?
Rb1 N6 N7 N5 -95.7(14) 2_544 . . 4_454 ?
Rb1 N6 N7 N5 170.6(10) . . . 4_454 ?
O1 Rb1 O1 Rb1 167.8(3) 4_455 . . 4_454 ?
O1 Rb1 O1 N1 30.7(8) 4_455 . . . ?
O1 Rb1 O2 Rb1 99.1(3) 4_455 . . 4_454 ?
O1 Rb1 O2 Rb1 47.1(3) . . . 4_454 ?
O1 Rb1 O2 N1 -92(2) 4_455 . . 4_454 ?
O1 Rb1 O2 N1 -144(2) . . . 4_454 ?
O1 Rb1 O3 N3 146.1(9) . . . . ?
O1 Rb1 O3 N3 -108.5(8) 4_455 . . . ?
O1 Rb1 O3 N4 36.8(8) 4_455 . . 3_535 ?
O1 Rb1 O3 N4 -68.6(8) . . . 3_535 ?
O1 Rb1 N2 N6 -148.4(8) . . . 2_545 ?
O1 Rb1 N2 N6 -91.4(10) 4_455 . . 2_545 ?
O1 Rb1 N2 C3 170.4(16) 4_455 . . . ?
O1 Rb1 N2 C3 113.4(14) . . . . ?
O1 Rb1 N5 Rb1 63.7(4) 4_455 . . 2_545 ?
O1 Rb1 N5 Rb1 146.4(3) . . . 2_545 ?
O1 Rb1 N5 N7 43.6(9) . . . 4_455 ?
O1 Rb1 N5 N7 -39.1(8) 4_455 . . 4_455 ?
O1 Rb1 N5 C3 -140.4(10) 4_455 . . 3_445 ?
O1 Rb1 N5 C3 -57.7(11) . . . 3_445 ?
O1 Rb1 N6 Rb1 166.8(4) 4_455 . . 2_544 ?
O1 Rb1 N6 Rb1 -115.4(4) . . . 2_544 ?
O1 Rb1 N6 N2 80(5) 4_455 . . 2_544 ?
O1 Rb1 N6 N2 158(5) . . . 2_544 ?
O1 Rb1 N6 N7 -51.6(12) 4_455 . . . ?
O1 Rb1 N6 N7 26.2(8) . . . . ?
O1 Rb1 N7 Rb1 66.3(4) . . . 3_445 ?
O1 Rb1 N7 Rb1 6.0(6) 4_455 . . 3_445 ?
O1 Rb1 N7 Rb1 -89.1(4) 4_455 . . 4_454 ?
O1 Rb1 N7 Rb1 -28.8(3) . . . 4_454 ?
O1 Rb1 N7 N5 28(6) 4_455 . . 4_454 ?
O1 Rb1 N7 N5 89(5) . . . 4_454 ?
O1 Rb1 N7 N6 -151.5(9) . . . . ?
O1 Rb1 N7 N6 148.3(8) 4_455 . . . ?
O1 N1 C1 N3 42(2) . . . 3_435 ?
O1 N1 C1 C2 -136.4(18) . . . . ?
O2 Rb1 O1 Rb1 -54.1(4) . . . 4_454 ?
O2 Rb1 O1 Rb1 131.5(5) 4_455 . . 4_454 ?
O2 Rb1 O1 N1 -5.6(7) 4_455 . . . ?
O2 Rb1 O1 N1 168.8(8) . . . . ?
O2 Rb1 O2 Rb1 50.4(4) 4_455 . . 4_454 ?
O2 Rb1 O2 N1 -140(2) 4_455 . . 4_454 ?
O2 Rb1 O3 N3 -172.0(8) 4_455 . . . ?
O2 Rb1 O3 N3 81.4(8) . . . . ?
O2 Rb1 O3 N4 -26.7(8) 4_455 . . 3_535 ?
O2 Rb1 O3 N4 -133.3(9) . . . 3_535 ?
O2 Rb1 N2 N6 -105.2(9) 4_455 . . 2_545 ?
O2 Rb1 N2 N6 151.3(9) . . . 2_545 ?
O2 Rb1 N2 C3 156.6(14) 4_455 . . . ?
O2 Rb1 N2 C3 53.1(15) . . . . ?
O2 Rb1 N5 Rb1 -150.0(4) . . . 2_545 ?
O2 Rb1 N5 Rb1 119.2(4) 4_455 . . 2_545 ?
O2 Rb1 N5 N7 16.5(8) 4_455 . . 4_455 ?
O2 Rb1 N5 N7 107.2(8) . . . 4_455 ?
O2 Rb1 N5 C3 5.9(13) . . . 3_445 ?
O2 Rb1 N5 C3 -84.8(10) 4_455 . . 3_445 ?
O2 Rb1 N6 Rb1 -62.3(4) . . . 2_544 ?
O2 Rb1 N6 Rb1 -149.9(4) 4_455 . . 2_544 ?
O2 Rb1 N6 N2 -149(5) . . . 2_544 ?
O2 Rb1 N6 N2 123(5) 4_455 . . 2_544 ?
O2 Rb1 N6 N7 79.2(8) . . . . ?
O2 Rb1 N6 N7 -8.4(9) 4_455 . . . ?
O2 Rb1 N7 Rb1 124.2(4) . . . 3_445 ?
O2 Rb1 N7 Rb1 -65.7(4) 4_455 . . 4_454 ?
O2 Rb1 N7 Rb1 29.4(4) 4_455 . . 3_445 ?
O2 Rb1 N7 Rb1 29.1(3) . . . 4_454 ?
O2 Rb1 N7 N5 147(5) . . . 4_454 ?
O2 Rb1 N7 N5 52(5) 4_455 . . 4_454 ?
O2 Rb1 N7 N6 171.7(9) 4_455 . . . ?
O2 Rb1 N7 N6 -93.5(9) . . . . ?
O2 N1 C1 N3 -133.7(16) 4_455 . . 3_435 ?
O2 N1 C1 C2 48(2) 4_455 . . . ?
O3 Rb1 O1 Rb1 -134.0(4) . . . 4_454 ?
O3 Rb1 O1 N1 88.9(8) . . . . ?
O3 Rb1 O2 Rb1 109.5(4) . . . 4_454 ?
O3 Rb1 O2 N1 -81(2) . . . 4_454 ?
O3 Rb1 N2 N6 -155.1(10) . . . 2_545 ?
O3 Rb1 N2 C3 106.7(15) . . . . ?
O3 Rb1 N5 Rb1 86.9(6) . . . 2_545 ?
O3 Rb1 N5 N7 -15.9(11) . . . 4_455 ?
O3 Rb1 N5 C3 -117.2(11) . . . 3_445 ?
O3 Rb1 N6 Rb1 -84.1(5) . . . 2_544 ?
O3 Rb1 N6 N2 -171(5) . . . 2_544 ?
O3 Rb1 N6 N7 57.5(10) . . . . ?
O3 Rb1 N7 Rb1 80.6(4) . . . 3_445 ?
O3 Rb1 N7 Rb1 -14.5(4) . . . 4_454 ?
O3 Rb1 N7 N5 103(5) . . . 4_454 ?
O3 Rb1 N7 N6 -137.1(8) . . . . ?
O3 N4 C2 C1 3.1(14) 3_435 . . . ?
O3 N4 C2 C3 172.4(13) 3_435 . . 1_455 ?
N1 C1 C2 N4 176.8(18) . . . . ?
N1 C1 C2 C3 9(3) . . . 1_455 ?
N2 Rb1 O1 Rb1 -142.3(4) . . . 4_454 ?
N2 Rb1 O1 N1 80.6(8) . . . . ?
N2 Rb1 O2 Rb1 172.2(3) . . . 4_454 ?
N2 Rb1 O2 N1 -19(2) . . . 4_454 ?
N2 Rb1 O3 N3 -40.4(8) . . . . ?
N2 Rb1 O3 N4 104.9(8) . . . 3_535 ?
N2 Rb1 N5 Rb1 -0.4(4) . . . 2_545 ?
N2 Rb1 N5 N7 -103.1(8) . . . 4_455 ?
N2 Rb1 N5 C3 155.6(10) . . . 3_445 ?
N2 Rb1 N6 Rb1 43.1(7) . . . 2_544 ?
N2 Rb1 N6 N2 -44(5) . . . 2_544 ?
N2 Rb1 N6 N7 -175.4(7) . . . . ?
N2 Rb1 N7 Rb1 -132.1(9) . . . 3_445 ?
N2 Rb1 N7 Rb1 132.7(9) . . . 4_454 ?
N2 Rb1 N7 N5 -110(5) . . . 4_454 ?
N2 Rb1 N7 N6 10.1(16) . . . . ?
N2 N6 N7 Rb1 89.7(12) 2_544 . . 4_454 ?
N2 N6 N7 Rb1 -55(3) 2_544 . . 3_445 ?
N2 N6 N7 Rb1 -169.9(13) 2_544 . . . ?
N2 N6 N7 N5 1(2) 2_544 . . 4_454 ?
N3 C1 C2 N4 -1.8(19) 3_435 . . . ?
N3 C1 C2 C3 -169.4(17) 3_435 . . 1_455 ?
N4 O3 N3 C1 -2.4(15) 3_535 . . 3_535 ?
N5 Rb1 O1 Rb1 81.9(4) . . . 4_454 ?
N5 Rb1 O1 Rb1 -62.5(4) 2_544 . . 4_454 ?
N5 Rb1 O1 N1 160.4(7) 2_544 . . . ?
N5 Rb1 O1 N1 -55.2(8) . . . . ?
N5 Rb1 O2 Rb1 -142.3(5) 2_544 . . 4_454 ?
N5 Rb1 O2 Rb1 -39.7(6) . . . 4_454 ?
N5 Rb1 O2 N1 130(2) . . . 4_454 ?
N5 Rb1 O2 N1 27(2) 2_544 . . 4_454 ?
N5 Rb1 O3 N3 28.6(8) 2_544 . . . ?
N5 Rb1 O3 N3 -135.2(8) . . . . ?
N5 Rb1 O3 N4 174.0(8) 2_544 . . 3_535 ?
N5 Rb1 O3 N4 10.1(11) . . . 3_535 ?
N5 Rb1 N2 N6 111.6(10) 2_544 . . 2_545 ?
N5 Rb1 N2 N6 -8.8(9) . . . 2_545 ?
N5 Rb1 N2 C3 -107.0(14) . . . . ?
N5 Rb1 N2 C3 13.4(14) 2_544 . . . ?
N5 Rb1 N5 Rb1 -73.9(6) 2_544 . . 2_545 ?
N5 Rb1 N5 N7 -176.6(7) 2_544 . . 4_455 ?
N5 Rb1 N5 C3 82.1(9) 2_544 . . 3_445 ?
N5 Rb1 N6 Rb1 127.0(6) . . . 2_544 ?
N5 Rb1 N6 Rb1 -4.4(5) 2_544 . . 2_544 ?
N5 Rb1 N6 N2 40(5) . . . 2_544 ?
N5 Rb1 N6 N2 -91(5) 2_544 . . 2_544 ?
N5 Rb1 N6 N7 137.1(8) 2_544 . . . ?
N5 Rb1 N6 N7 -91.5(9) . . . . ?
N5 Rb1 N7 Rb1 -159.3(4) . . . 4_454 ?
N5 Rb1 N7 Rb1 174.6(4) 2_544 . . 3_445 ?
N5 Rb1 N7 Rb1 -64.1(4) . . . 3_445 ?
N5 Rb1 N7 Rb1 79.5(4) 2_544 . . 4_454 ?
N5 Rb1 N7 N5 -42(5) . . . 4_454 ?
N5 Rb1 N7 N5 -163(5) 2_544 . . 4_454 ?
N5 Rb1 N7 N6 -43.1(8) 2_544 . . . ?
N5 Rb1 N7 N6 78.1(8) . . . . ?
N6 Rb1 O1 Rb1 -167.8(6) 2_545 . . 4_454 ?
N6 Rb1 O1 Rb1 18.4(4) . . . 4_454 ?
N6 Rb1 O1 N1 -118.8(7) . . . . ?
N6 Rb1 O1 N1 55.0(11) 2_545 . . . ?
N6 Rb1 O2 Rb1 -53.2(4) . . . 4_454 ?
N6 Rb1 O2 Rb1 -172.1(3) 2_545 . . 4_454 ?
N6 Rb1 O2 N1 116(2) . . . 4_454 ?
N6 Rb1 O2 N1 -3(3) 2_545 . . 4_454 ?
N6 Rb1 O3 N3 105.3(8) . . . . ?
N6 Rb1 O3 N3 -50.8(8) 2_545 . . . ?
N6 Rb1 O3 N4 94.5(8) 2_545 . . 3_535 ?
N6 Rb1 O3 N4 -109.4(9) . . . 3_535 ?
N6 Rb1 N2 N6 60.3(9) . . . 2_545 ?
N6 Rb1 N2 C3 -37.9(16) . . . . ?
N6 Rb1 N2 C3 -98.2(17) 2_545 . . . ?
N6 Rb1 N5 Rb1 -135.6(5) . . . 2_545 ?
N6 Rb1 N5 Rb1 -4.1(5) 2_545 . . 2_545 ?
N6 Rb1 N5 N7 121.6(9) . . . 4_455 ?
N6 Rb1 N5 N7 -106.9(8) 2_545 . . 4_455 ?
N6 Rb1 N5 C3 151.8(10) 2_545 . . 3_445 ?
N6 Rb1 N5 C3 20.3(10) . . . 3_445 ?
N6 Rb1 N6 Rb1 68.3(8) 2_545 . . 2_544 ?
N6 Rb1 N6 N2 -19(5) 2_545 . . 2_544 ?
N6 Rb1 N6 N7 -150.1(6) 2_545 . . . ?
N6 Rb1 N7 Rb1 -99.0(7) 2_545 . . 3_445 ?
N6 Rb1 N7 Rb1 122.6(9) . . . 4_454 ?
N6 Rb1 N7 Rb1 165.8(5) 2_545 . . 4_454 ?
N6 Rb1 N7 Rb1 -142.2(10) . . . 3_445 ?
N6 Rb1 N7 N5 -120(6) . . . 4_454 ?
N6 Rb1 N7 N5 -77(6) 2_545 . . 4_454 ?
N6 Rb1 N7 N6 43.2(8) 2_545 . . . ?
N6 N2 C3 N5 1.5(16) 2_545 . . 3_545 ?
N6 N2 C3 C2 178.9(16) 2_545 . . 1_655 ?
N7 Rb1 O1 Rb1 30.1(3) . . . 4_454 ?
N7 Rb1 O1 Rb1 98.2(3) 4_455 . . 4_454 ?
N7 Rb1 O1 N1 -107.0(7) . . . . ?
N7 Rb1 O1 N1 -38.9(7) 4_455 . . . ?
N7 Rb1 O2 Rb1 -27.2(3) . . . 4_454 ?
N7 Rb1 O2 Rb1 -1.2(6) 4_455 . . 4_454 ?
N7 Rb1 O2 N1 142(2) . . . 4_454 ?
N7 Rb1 O2 N1 168(2) 4_455 . . 4_454 ?
N7 Rb1 O3 N3 -142.9(7) 4_455 . . . ?
N7 Rb1 O3 N3 129.4(7) . . . . ?
N7 Rb1 O3 N4 -85.3(8) . . . 3_535 ?
N7 Rb1 O3 N4 2.4(9) 4_455 . . 3_535 ?
N7 Rb1 N2 N6 54.1(17) . . . 2_545 ?
N7 Rb1 N2 N6 -33.0(10) 4_455 . . 2_545 ?
N7 Rb1 N2 C3 -131.2(14) 4_455 . . . ?
N7 Rb1 N2 C3 -44.1(19) . . . . ?
N7 Rb1 N5 Rb1 -162.7(4) . . . 2_545 ?
N7 Rb1 N5 Rb1 102.8(9) 4_455 . . 2_545 ?
N7 Rb1 N5 N7 94.5(7) . . . 4_455 ?
N7 Rb1 N5 C3 -101.3(13) 4_455 . . 3_445 ?
N7 Rb1 N5 C3 -6.8(10) . . . 3_445 ?
N7 Rb1 N6 Rb1 147.4(5) 4_455 . . 2_544 ?
N7 Rb1 N6 Rb1 -141.5(11) . . . 2_544 ?
N7 Rb1 N6 N2 131(5) . . . 2_544 ?
N7 Rb1 N6 N2 60(5) 4_455 . . 2_544 ?
N7 Rb1 N6 N7 -71.1(8) 4_455 . . . ?
N7 Rb1 N7 Rb1 -134.4(4) 4_455 . . 4_454 ?
N7 Rb1 N7 Rb1 -39.3(3) 4_455 . . 3_445 ?
N7 Rb1 N7 N5 -17(5) 4_455 . . 4_454 ?
N7 Rb1 N7 N6 102.9(9) 4_455 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 1833052'
_audit_update_record             
;
2018-03-28 deposited with the CCDC.
2018-04-12 downloaded from the CCDC.
;
_audit_creation_date             2017-06-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C3 Cs N7 O3'
_chemical_formula_sum            'C3 Cs N7 O3'
_chemical_formula_weight         315.01
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
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, z'
4 '-x+1/2, y, z+1/2'

_cell_length_a                   10.376(2)
_cell_length_b                   10.128(2)
_cell_length_c                   7.6675(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     805.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2794
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      1.9627
_exptl_absorpt_coefficient_mu    4.592
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7056
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1533
_diffrn_reflns_theta_full        19.99
_diffrn_reflns_theta_max         19.99
_diffrn_reflns_theta_min         2.01
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                663
_reflns_number_total             674
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.310
_refine_diff_density_min         -2.936
_refine_diff_density_rms         0.842
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.72(13)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.689
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         674
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.680
_refine_ls_shift/su_max          2.010
_refine_ls_shift/su_mean         0.094
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1048P)²+0.4365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1800
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C2: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cs1 Cs -0.08681(11) -0.38067(11) 0.0333(9) 0.0153(9) Uani 1 d . . . .
N3 N 0.0847(13) 0.201(2) 0.060(4) 0.011(6) Uani 1 d . . . .
C2 C -0.149(3) 0.1222(19) -0.044(3) 0.001(6) Uani 1 d . . . U
N5 N -0.1540(18) -0.6367(19) 0.265(5) 0.023(6) Uani 1 d . . . .
N7 N -0.139(2) -0.662(3) -0.182(3) 0.022(6) Uani 1 d . . . .
O2 O -0.117(2) -0.2528(19) 0.416(3) 0.034(7) Uani 1 d . . . .
O1 O -0.1284(14) -0.0662(16) 0.079(2) 0.021(5) Uani 1 d . . . .
N1 N -0.2126(17) 0.0175(17) -0.015(2) 0.018(6) Uani 1 d . . . .
N4 N 0.168(2) -0.2473(19) -0.156(3) 0.022(5) Uani 1 d . . . .
O3 O -0.1356(19) -0.2090(19) -0.306(3) 0.028(5) Uani 1 d . . . .
C3 C 0.298(2) -0.232(3) -0.129(4) 0.024(7) Uani 1 d . . . .
C1 C -0.026(3) 0.1084(18) 0.034(6) 0.031(9) Uani 1 d . . . .
N2 N -0.0140(17) -0.002(2) 0.115(3) 0.021(5) Uani 1 d . . . .
N6 N -0.267(2) -0.5793(18) 0.238(3) 0.020(6) Uani 1 d . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 N5 3.22(3) . ?
Cs1 N5 3.24(3) 2_544 ?
Cs1 N7 3.23(2) 2_545 ?
Cs1 N7 3.34(3) . ?
Cs1 O2 3.45(2) 4_454 ?
Cs1 O2 3.22(3) . ?
Cs1 O1 3.233(16) . ?
Cs1 N4 3.30(2) . ?
Cs1 O3 3.582(19) 4_455 ?
Cs1 O3 3.17(2) . ?
Cs1 N6 3.17(2) . ?
Cs1 N6 3.38(2) 4_454 ?
N3 O2 1.26(3) 2_554 ?
N3 O3 1.16(3) 2 ?
N3 C1 1.49(3) . ?
C2 N1 1.27(3) . ?
C2 C3 1.40(3) 3_455 ?
C2 C1 1.42(4) . ?
N5 Cs1 3.24(3) 2_545 ?
N5 N4 1.33(3) 2_545 ?
N5 N6 1.33(3) . ?
N7 Cs1 3.23(2) 2_544 ?
N7 C3 1.33(4) 3_445 ?
N7 N6 1.42(3) 4_454 ?
O2 Cs1 3.45(2) 4_455 ?
O2 N3 1.26(3) 2 ?
O1 N1 1.42(2) . ?
O1 N2 1.38(2) . ?
N4 N5 1.33(3) 2_544 ?
N4 C3 1.37(3) . ?
O3 Cs1 3.582(19) 4_454 ?
O3 N3 1.16(3) 2_554 ?
C3 C2 1.40(3) 3 ?
C3 N7 1.33(4) 3_545 ?
C1 N2 1.28(3) . ?
N6 Cs1 3.691(17) 3_445 ?
N6 Cs1 3.38(2) 4_455 ?
N6 N7 1.42(3) 4_455 ?

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
N5 Cs1 N5 124.1(3) . 2_544 ?
N5 Cs1 N7 81.8(7) 2_544 . ?
N5 Cs1 N7 63.2(6) . . ?
N5 Cs1 O2 78.5(6) . . ?
N5 Cs1 O2 104.6(5) . 4_454 ?
N5 Cs1 O2 120.0(6) 2_544 4_454 ?
N5 Cs1 O1 96.8(4) 2_544 . ?
N5 Cs1 O1 134.8(6) . . ?
N5 Cs1 N4 138.1(5) . . ?
N5 Cs1 N4 23.4(6) 2_544 . ?
N5 Cs1 O3 144.2(4) 2_544 4_455 ?
N5 Cs1 O3 91.6(5) . 4_455 ?
N5 Cs1 N6 87.3(7) 2_544 4_454 ?
N5 Cs1 N6 78.0(6) . 4_454 ?
N7 Cs1 N5 82.1(6) 2_545 2_544 ?
N7 Cs1 N5 83.8(8) 2_545 . ?
N7 Cs1 N7 124.5(4) 2_545 . ?
N7 Cs1 O2 140.4(6) 2_545 4_454 ?
N7 Cs1 O2 92.7(5) . 4_454 ?
N7 Cs1 O2 53.3(5) 2_545 . ?
N7 Cs1 O1 83.8(6) 2_545 . ?
N7 Cs1 N4 70.2(6) 2_545 . ?
N7 Cs1 O3 106.6(5) 2_545 4_455 ?
N7 Cs1 O3 117.0(5) . 4_455 ?
N7 Cs1 N6 148.8(6) 2_545 4_454 ?
N7 Cs1 N6 24.4(5) . 4_454 ?
O2 Cs1 N5 129.2(7) . 2_544 ?
O2 Cs1 N7 141.0(5) . . ?
O2 Cs1 O2 90.0(5) . 4_454 ?
O2 Cs1 O1 59.5(4) . . ?
O2 Cs1 N4 108.2(5) . . ?
O2 Cs1 O3 36.1(4) 4_454 4_455 ?
O2 Cs1 O3 54.1(5) . 4_455 ?
O2 Cs1 N6 143.5(5) . 4_454 ?
O1 Cs1 N7 150.8(5) . . ?
O1 Cs1 O2 62.6(5) . 4_454 ?
O1 Cs1 N4 75.6(4) . . ?
O1 Cs1 O3 51.5(4) . 4_455 ?
O1 Cs1 N6 126.7(5) . 4_454 ?
N4 Cs1 N7 105.2(5) . . ?
N4 Cs1 O2 116.4(5) . 4_454 ?
N4 Cs1 O3 126.6(4) . 4_455 ?
N4 Cs1 N6 107.9(5) . 4_454 ?
O3 Cs1 N5 149.3(6) . . ?
O3 Cs1 N5 64.7(6) . 2_544 ?
O3 Cs1 N7 92.1(5) . . ?
O3 Cs1 N7 126.7(6) . 2_545 ?
O3 Cs1 O2 120.8(5) . . ?
O3 Cs1 O2 55.9(5) . 4_454 ?
O3 Cs1 O1 61.8(5) . . ?
O3 Cs1 N4 62.9(5) . . ?
O3 Cs1 O3 83.5(4) . 4_455 ?
O3 Cs1 N6 131.4(5) . . ?
O3 Cs1 N6 72.9(5) . 4_454 ?
N6 Cs1 N5 24.0(5) . . ?
N6 Cs1 N5 143.7(5) . 2_544 ?
N6 Cs1 N7 66.9(6) . . ?
N6 Cs1 N7 100.3(6) . 2_545 ?
N6 Cs1 O2 80.8(5) . 4_454 ?
N6 Cs1 O2 69.6(5) 4_454 4_454 ?
N6 Cs1 O2 75.3(5) . . ?
N6 Cs1 O1 119.6(5) . . ?
N6 Cs1 N4 161.9(5) . . ?
N6 Cs1 O3 99.1(5) 4_454 4_455 ?
N6 Cs1 O3 70.3(5) . 4_455 ?
N6 Cs1 N6 71.9(3) . 4_454 ?
O2 N3 C1 111(3) 2_554 . ?
O3 N3 O2 128.4(18) 2 2_554 ?
O3 N3 C1 121(2) 2 . ?
N1 C2 C3 123(2) . 3_455 ?
N1 C2 C1 108.1(18) . . ?
C1 C2 C3 129(2) . 3_455 ?
Cs1 N5 Cs1 98.0(5) . 2_545 ?
N4 N5 Cs1 80.9(17) 2_545 2_545 ?
N4 N5 Cs1 170.8(18) 2_545 . ?
N6 N5 Cs1 75.8(16) . . ?
N6 N5 Cs1 139.1(18) . 2_545 ?
N6 N5 N4 111(2) . 2_545 ?
Cs1 N7 Cs1 95.9(8) 2_544 . ?
C3 N7 Cs1 132.5(18) 3_445 2_544 ?
C3 N7 Cs1 128.5(17) 3_445 . ?
C3 N7 N6 106(2) 3_445 4_454 ?
N6 N7 Cs1 97.3(13) 4_454 2_544 ?
N6 N7 Cs1 79.7(14) 4_454 . ?
Cs1 O2 Cs1 99.9(7) . 4_455 ?
N3 O2 Cs1 99.6(14) 2 4_455 ?
N3 O2 Cs1 158.9(16) 2 . ?
N1 O1 Cs1 128.1(12) . . ?
N2 O1 Cs1 111.8(11) . . ?
N2 O1 N1 110.5(14) . . ?
C2 N1 O1 105.7(18) . . ?
N5 N4 Cs1 75.7(14) 2_544 . ?
C3 N4 Cs1 140.1(15) . . ?
C3 N4 N5 106(2) . 2_544 ?
Cs1 O3 Cs1 98.3(5) . 4_454 ?
N3 O3 Cs1 134.0(15) 2_554 . ?
N3 O3 Cs1 95.5(13) 2_554 4_454 ?
N7 C3 C2 126(2) 3_545 3 ?
N7 C3 N4 110(2) 3_545 . ?
N4 C3 C2 123(2) . 3 ?
C2 C1 N3 133.2(19) . . ?
N2 C1 N3 114(2) . . ?
N2 C1 C2 112(2) . . ?
C1 N2 O1 103.4(16) . . ?
Cs1 N6 Cs1 102.6(5) . 4_455 ?
Cs1 N6 Cs1 87.0(5) 4_455 3_445 ?
Cs1 N6 Cs1 112.9(6) . 3_445 ?
N5 N6 Cs1 144.3(14) . 3_445 ?
N5 N6 Cs1 80.2(16) . . ?
N5 N6 Cs1 123.7(18) . 4_455 ?
N5 N6 N7 106(2) . 4_455 ?
N7 N6 Cs1 173.0(16) 4_455 . ?
N7 N6 Cs1 60.3(12) 4_455 3_445 ?
N7 N6 Cs1 75.9(14) 4_455 4_455 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs1 N5 N6 Cs1 -158.2(12) 2_545 . . 3_445 ?
Cs1 N5 N6 Cs1 -98.8(14) . . . 4_455 ?
Cs1 N5 N6 Cs1 -13(4) 2_545 . . 4_455 ?
Cs1 N5 N6 Cs1 116(3) . . . 3_445 ?
Cs1 N5 N6 Cs1 86(3) 2_545 . . . ?
Cs1 N5 N6 N7 177.6(17) . . . 4_455 ?
Cs1 N5 N6 N7 -97(2) 2_545 . . 4_455 ?
Cs1 O1 N1 C2 -138.6(14) . . . . ?
Cs1 O1 N2 C1 144(2) . . . . ?
Cs1 N4 C3 C2 -92(3) . . . 3 ?
Cs1 N4 C3 N7 84(3) . . . 3_545 ?
N3 C1 N2 O1 177(3) . . . . ?
C2 C1 N2 O1 4(4) . . . . ?
N5 Cs1 N5 Cs1 70.6(15) 2_544 . . 2_545 ?
N5 Cs1 N5 N4 -12(13) 2_544 . . 2_545 ?
N5 Cs1 N5 N6 -150.6(11) 2_544 . . . ?
N5 Cs1 N7 Cs1 -140.3(8) . . . 2_544 ?
N5 Cs1 N7 Cs1 -5.3(6) 2_544 . . 2_544 ?
N5 Cs1 N7 C3 21.3(18) . . . 3_445 ?
N5 Cs1 N7 C3 156(2) 2_544 . . 3_445 ?
N5 Cs1 N7 N6 123.4(15) . . . 4_454 ?
N5 Cs1 N7 N6 -101.6(12) 2_544 . . 4_454 ?
N5 Cs1 O2 Cs1 -176.2(5) 2_544 . . 4_455 ?
N5 Cs1 O2 Cs1 -51.3(5) . . . 4_455 ?
N5 Cs1 O2 N3 -18(5) 2_544 . . 2 ?
N5 Cs1 O2 N3 106(5) . . . 2 ?
N5 Cs1 O1 N1 93.4(13) 2_544 . . . ?
N5 Cs1 O1 N1 -110.5(14) . . . . ?
N5 Cs1 O1 N2 107.0(12) . . . . ?
N5 Cs1 O1 N2 -49.1(14) 2_544 . . . ?
N5 Cs1 N4 N5 62.7(13) . . . 2_544 ?
N5 Cs1 N4 C3 -98(3) 2_544 . . . ?
N5 Cs1 N4 C3 -36(3) . . . . ?
N5 Cs1 O3 Cs1 123.2(7) 2_544 . . 4_454 ?
N5 Cs1 O3 Cs1 8.5(14) . . . 4_454 ?
N5 Cs1 O3 N3 17(2) 2_544 . . 2_554 ?
N5 Cs1 O3 N3 -98(2) . . . 2_554 ?
N5 Cs1 N6 Cs1 122.5(17) . . . 4_455 ?
N5 Cs1 N6 Cs1 -102.0(11) 2_544 . . 3_445 ?
N5 Cs1 N6 Cs1 165.8(10) 2_544 . . 4_455 ?
N5 Cs1 N6 Cs1 -145.3(19) . . . 3_445 ?
N5 Cs1 N6 N5 43.3(14) 2_544 . . . ?
N5 Cs1 N6 N7 -160(14) . . . 4_455 ?
N5 Cs1 N6 N7 -117(13) 2_544 . . 4_455 ?
N5 N4 C3 C2 -179(2) 2_544 . . 3 ?
N5 N4 C3 N7 -3(3) 2_544 . . 3_545 ?
N7 Cs1 N5 Cs1 -5.5(6) 2_545 . . 2_545 ?
N7 Cs1 N5 Cs1 128.3(8) . . . 2_545 ?
N7 Cs1 N5 N4 46(12) . . . 2_545 ?
N7 Cs1 N5 N4 -88(12) 2_545 . . 2_545 ?
N7 Cs1 N5 N6 -92.9(17) . . . . ?
N7 Cs1 N5 N6 133.3(16) 2_545 . . . ?
N7 Cs1 N7 Cs1 -79.8(9) 2_545 . . 2_544 ?
N7 Cs1 N7 C3 81.7(18) 2_545 . . 3_445 ?
N7 Cs1 N7 N6 -176.1(12) 2_545 . . 4_454 ?
N7 Cs1 O2 Cs1 -40.6(11) . . . 4_455 ?
N7 Cs1 O2 Cs1 -142.1(9) 2_545 . . 4_455 ?
N7 Cs1 O2 N3 16(4) 2_545 . . 2 ?
N7 Cs1 O2 N3 117(4) . . . 2 ?
N7 Cs1 O1 N1 174.7(12) 2_545 . . . ?
N7 Cs1 O1 N1 8.1(18) . . . . ?
N7 Cs1 O1 N2 32.1(13) 2_545 . . . ?
N7 Cs1 O1 N2 -134.5(12) . . . . ?
N7 Cs1 N4 N5 -4.0(16) . . . 2_544 ?
N7 Cs1 N4 N5 117.7(17) 2_545 . . 2_544 ?
N7 Cs1 N4 C3 19(3) 2_545 . . . ?
N7 Cs1 N4 C3 -102(3) . . . . ?
N7 Cs1 O3 Cs1 -179.6(5) 2_545 . . 4_454 ?
N7 Cs1 O3 Cs1 43.2(6) . . . 4_454 ?
N7 Cs1 O3 N3 74(2) 2_545 . . 2_554 ?
N7 Cs1 O3 N3 -63(2) . . . 2_554 ?
N7 Cs1 N6 Cs1 75.2(6) 2_545 . . 4_455 ?
N7 Cs1 N6 Cs1 -161.6(7) . . . 4_455 ?
N7 Cs1 N6 Cs1 167.3(7) 2_545 . . 3_445 ?
N7 Cs1 N6 Cs1 -69.5(7) . . . 3_445 ?
N7 Cs1 N6 N5 75.9(16) . . . . ?
N7 Cs1 N6 N5 -47.3(17) 2_545 . . . ?
N7 Cs1 N6 N7 -85(13) . . . 4_455 ?
N7 Cs1 N6 N7 152(13) 2_545 . . 4_455 ?
O2 Cs1 N5 Cs1 -59.2(7) . . . 2_545 ?
O2 Cs1 N5 Cs1 -146.1(6) 4_454 . . 2_545 ?
O2 Cs1 N5 N4 131(12) 4_454 . . 2_545 ?
O2 Cs1 N5 N4 -142(12) . . . 2_545 ?
O2 Cs1 N5 N6 79.6(16) . . . . ?
O2 Cs1 N5 N6 -7.3(17) 4_454 . . . ?
O2 Cs1 N7 Cs1 114.7(6) 4_454 . . 2_544 ?
O2 Cs1 N7 Cs1 -152.0(7) . . . 2_544 ?
O2 Cs1 N7 C3 9(2) . . . 3_445 ?
O2 Cs1 N7 C3 -84(2) 4_454 . . 3_445 ?
O2 Cs1 N7 N6 111.6(13) . . . 4_454 ?
O2 Cs1 N7 N6 18.3(13) 4_454 . . 4_454 ?
O2 Cs1 O2 Cs1 53.7(8) 4_454 . . 4_455 ?
O2 Cs1 O2 N3 -149(4) 4_454 . . 2 ?
O2 Cs1 O1 N1 -27.0(12) 4_454 . . . ?
O2 Cs1 O1 N1 -134.7(14) . . . . ?
O2 Cs1 O1 N2 82.8(12) . . . . ?
O2 Cs1 O1 N2 -169.5(13) 4_454 . . . ?
O2 Cs1 N4 N5 155.7(15) . . . 2_544 ?
O2 Cs1 N4 N5 -104.9(16) 4_454 . . 2_544 ?
O2 Cs1 N4 C3 57(3) . . . . ?
O2 Cs1 N4 C3 157(3) 4_454 . . . ?
O2 Cs1 O3 Cs1 -48.6(6) 4_454 . . 4_454 ?
O2 Cs1 O3 Cs1 -114.7(6) . . . 4_454 ?
O2 Cs1 O3 N3 -155(2) 4_454 . . 2_554 ?
O2 Cs1 O3 N3 139(2) . . . 2_554 ?
O2 Cs1 N6 Cs1 119.9(7) . . . 3_445 ?
O2 Cs1 N6 Cs1 27.7(6) . . . 4_455 ?
O2 Cs1 N6 Cs1 27.5(7) 4_454 . . 3_445 ?
O2 Cs1 N6 Cs1 -64.7(6) 4_454 . . 4_455 ?
O2 Cs1 N6 N5 -94.8(16) . . . . ?
O2 Cs1 N6 N5 172.8(16) 4_454 . . . ?
O2 Cs1 N6 N7 12(13) 4_454 . . 4_455 ?
O2 Cs1 N6 N7 105(13) . . . 4_455 ?
O2 N3 C1 C2 -53(5) 2_554 . . . ?
O2 N3 C1 N2 136(3) 2_554 . . . ?
O1 Cs1 N5 Cs1 -80.3(7) . . . 2_545 ?
O1 Cs1 N5 N4 -163(12) . . . 2_545 ?
O1 Cs1 N5 N6 58.4(19) . . . . ?
O1 Cs1 N7 Cs1 84.0(10) . . . 2_544 ?
O1 Cs1 N7 C3 -115(2) . . . 3_445 ?
O1 Cs1 N7 N6 -12.4(19) . . . 4_454 ?
O1 Cs1 O2 Cs1 111.4(6) . . . 4_455 ?
O1 Cs1 O2 N3 -91(5) . . . 2 ?
O1 Cs1 N4 N5 -153.8(16) . . . 2_544 ?
O1 Cs1 N4 C3 108(3) . . . . ?
O1 Cs1 O3 Cs1 -123.1(6) . . . 4_454 ?
O1 Cs1 O3 N3 131(2) . . . 2_554 ?
O1 Cs1 N6 Cs1 -13.5(7) . . . 4_455 ?
O1 Cs1 N6 Cs1 78.6(7) . . . 3_445 ?
O1 Cs1 N6 N5 -136.0(16) . . . . ?
O1 Cs1 N6 N7 64(13) . . . 4_455 ?
N1 C2 C1 N3 -173(4) . . . . ?
N1 C2 C1 N2 -2(4) . . . . ?
N1 O1 N2 C1 -5(3) . . . . ?
N4 Cs1 N5 Cs1 45.4(12) . . . 2_545 ?
N4 Cs1 N5 N4 -37(13) . . . 2_545 ?
N4 Cs1 N5 N6 -175.9(13) . . . . ?
N4 Cs1 N7 Cs1 -3.7(6) . . . 2_544 ?
N4 Cs1 N7 C3 158(2) . . . 3_445 ?
N4 Cs1 N7 N6 -100.0(13) . . . 4_454 ?
N4 Cs1 O2 Cs1 171.6(5) . . . 4_455 ?
N4 Cs1 O2 N3 -31(5) . . . 2 ?
N4 Cs1 O1 N1 103.6(13) . . . . ?
N4 Cs1 O1 N2 -38.9(12) . . . . ?
N4 Cs1 O3 Cs1 149.3(7) . . . 4_454 ?
N4 Cs1 O3 N3 43(2) . . . 2_554 ?
N4 Cs1 N6 Cs1 -136.4(15) . . . 3_445 ?
N4 Cs1 N6 Cs1 131.4(16) . . . 4_455 ?
N4 Cs1 N6 N5 9(3) . . . . ?
N4 Cs1 N6 N7 -152(12) . . . 4_455 ?
N4 N5 N6 Cs1 -174(3) 2_545 . . . ?
N4 N5 N6 Cs1 -57(5) 2_545 . . 3_445 ?
N4 N5 N6 Cs1 88(2) 2_545 . . 4_455 ?
N4 N5 N6 N7 4(4) 2_545 . . 4_455 ?
O3 Cs1 N5 Cs1 168.0(8) . . . 2_545 ?
O3 Cs1 N5 Cs1 -112.0(6) 4_455 . . 2_545 ?
O3 Cs1 N5 N4 165(12) 4_455 . . 2_545 ?
O3 Cs1 N5 N4 85(12) . . . 2_545 ?
O3 Cs1 N5 N6 26.7(16) 4_455 . . . ?
O3 Cs1 N5 N6 -53(2) . . . . ?
O3 Cs1 N7 Cs1 58.8(6) . . . 2_544 ?
O3 Cs1 N7 Cs1 142.6(5) 4_455 . . 2_544 ?
O3 Cs1 N7 C3 -56(2) 4_455 . . 3_445 ?
O3 Cs1 N7 C3 -139.7(19) . . . 3_445 ?
O3 Cs1 N7 N6 -37.6(13) . . . 4_454 ?
O3 Cs1 N7 N6 46.2(14) 4_455 . . 4_454 ?
O3 Cs1 O2 Cs1 49.2(5) 4_455 . . 4_455 ?
O3 Cs1 O2 Cs1 102.9(6) . . . 4_455 ?
O3 Cs1 O2 N3 -153(5) 4_455 . . 2 ?
O3 Cs1 O2 N3 -99(5) . . . 2 ?
O3 Cs1 O1 N1 36.9(12) . . . . ?
O3 Cs1 O1 N1 -68.4(13) 4_455 . . . ?
O3 Cs1 O1 N2 -105.6(12) . . . . ?
O3 Cs1 O1 N2 149.1(13) 4_455 . . . ?
O3 Cs1 N4 N5 -88.4(16) . . . 2_544 ?
O3 Cs1 N4 N5 -145.9(15) 4_455 . . 2_544 ?
O3 Cs1 N4 C3 116(3) 4_455 . . . ?
O3 Cs1 N4 C3 173(3) . . . . ?
O3 Cs1 O3 Cs1 -73.7(7) 4_455 . . 4_454 ?
O3 Cs1 O3 N3 -180(2) 4_455 . . 2_554 ?
O3 Cs1 N6 Cs1 -90.5(7) . . . 4_455 ?
O3 Cs1 N6 Cs1 63.2(6) 4_455 . . 3_445 ?
O3 Cs1 N6 Cs1 1.6(11) . . . 3_445 ?
O3 Cs1 N6 Cs1 -28.9(5) 4_455 . . 4_455 ?
O3 Cs1 N6 N5 147.0(16) . . . . ?
O3 Cs1 N6 N5 -151.5(17) 4_455 . . . ?
O3 Cs1 N6 N7 -13(13) . . . 4_455 ?
O3 Cs1 N6 N7 48(13) 4_455 . . 4_455 ?
O3 N3 C1 C2 133(4) 2 . . . ?
O3 N3 C1 N2 -38(4) 2 . . . ?
C3 C2 N1 O1 -177(2) 3_455 . . . ?
C3 C2 C1 N3 2(7) 3_455 . . . ?
C3 C2 C1 N2 173(3) 3_455 . . . ?
C1 C2 N1 O1 -2(3) . . . . ?
N2 O1 N1 C2 4(2) . . . . ?
N6 Cs1 N5 Cs1 -138.8(19) . . . 2_545 ?
N6 Cs1 N5 Cs1 149.0(7) 4_454 . . 2_545 ?
N6 Cs1 N5 N4 66(12) 4_454 . . 2_545 ?
N6 Cs1 N5 N4 139(13) . . . 2_545 ?
N6 Cs1 N5 N6 -72.3(15) 4_454 . . . ?
N6 Cs1 N7 Cs1 -166.5(7) . . . 2_544 ?
N6 Cs1 N7 Cs1 96.3(13) 4_454 . . 2_544 ?
N6 Cs1 N7 C3 -4.9(18) . . . 3_445 ?
N6 Cs1 N7 C3 -102(2) 4_454 . . 3_445 ?
N6 Cs1 N7 N6 97.2(11) . . . 4_454 ?
N6 Cs1 O2 Cs1 -26.9(5) . . . 4_455 ?
N6 Cs1 O2 Cs1 -0.4(11) 4_454 . . 4_455 ?
N6 Cs1 O2 N3 157(4) 4_454 . . 2 ?
N6 Cs1 O2 N3 131(5) . . . 2 ?
N6 Cs1 O1 N1 1.7(14) 4_454 . . . ?
N6 Cs1 O1 N1 -87.0(13) . . . . ?
N6 Cs1 O1 N2 -140.8(11) 4_454 . . . ?
N6 Cs1 O1 N2 130.5(12) . . . . ?
N6 Cs1 N4 N5 57(3) . . . 2_544 ?
N6 Cs1 N4 N5 -29.3(16) 4_454 . . 2_544 ?
N6 Cs1 N4 C3 -128(3) 4_454 . . . ?
N6 Cs1 N4 C3 -41(4) . . . . ?
N6 Cs1 O3 Cs1 -17.3(9) . . . 4_454 ?
N6 Cs1 O3 Cs1 28.0(5) 4_454 . . 4_454 ?
N6 Cs1 O3 N3 -78(2) 4_454 . . 2_554 ?
N6 Cs1 O3 N3 -123(2) . . . 2_554 ?
N6 Cs1 N6 Cs1 -136.1(7) 4_454 . . 4_455 ?
N6 Cs1 N6 Cs1 -43.9(5) 4_454 . . 3_445 ?
N6 Cs1 N6 N5 101.4(16) 4_454 . . . ?
N6 Cs1 N6 N7 -59(13) 4_454 . . 4_455 ?

_olex2_submission_special_instructions 'No special instructions were received'
