#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/57/7005712.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_7005712
loop_
_publ_author_name
'Brewer, Greg'
'Butcher, Ray J.'
'Viragh, Carol'
'White, Genevieve'
_publ_section_title
;
 Supramolecular assemblies prepared from an iron(ii) tripodal imidazole
 complex. A molecular scaffolding for the self assembly of icosahedral
 complexes of K+, Rb+, Cs+ and NH4+ cations
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              4132
_journal_paper_doi               10.1039/b704823h
_journal_year                    2007
_chemical_formula_sum            'C18 H24 Cl3 Fe N10 O12 Rb'
_chemical_formula_weight         820.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.4744(8)
_cell_length_b                   13.4744(8)
_cell_length_c                   9.3487(11)
_cell_measurement_reflns_used    8229
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.79
_cell_volume                     1469.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16933
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.83
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    2.508
_exptl_absorpt_correction_T_max  0.5008
_exptl_absorpt_correction_T_min  0.3445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            translucent
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0286P)²+0.6681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                2567
_reflns_number_total             2919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704823h.txt
_cod_data_source_block           gw72bm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               7005712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.3333 0.6667 0.35743(3) 0.01480(7) Uani 1 3 d S . .
Rb1 Rb 1.0000 1.0000 0.0000 0.02216(8) Uani 1 6 d S . .
Rb2 Rb 1.0000 1.0000 0.5000 0.02488(8) Uani 1 6 d S . .
Cl Cl 0.83852(3) 1.07455(3) 0.24369(4) 0.02440(8) Uani 1 1 d . . .
O1 O 0.84357(10) 0.96950(9) 0.24920(12) 0.0296(2) Uani 1 1 d . . .
O2 O 0.88853(11) 1.13301(10) 0.11176(12) 0.0330(2) Uani 1 1 d . . .
O3 O 0.90488(12) 1.14644(11) 0.36081(13) 0.0409(3) Uani 1 1 d . . .
O4 O 0.72184(11) 1.04814(12) 0.25344(16) 0.0459(3) Uani 1 1 d . . .
N N 0.3333 0.6667 0.7186(2) 0.0299(5) Uani 1 3 d S . .
N1 N 0.46877(10) 0.78363(10) 0.46217(12) 0.0209(2) Uani 1 1 d . . .
N2 N 0.45336(9) 0.66585(10) 0.24078(12) 0.0190(2) Uani 1 1 d . . .
N3 N 0.63701(12) 0.74511(14) 0.19246(17) 0.0344(3) Uani 1 1 d . . .
H3N H 0.701(2) 0.786(2) 0.198(3) 0.045(6) Uiso 1 1 d . . .
C1 C 0.43744(15) 0.77565(15) 0.72442(16) 0.0319(3) Uani 1 1 d . . .
H1A H 0.5018 0.7623 0.7459 0.038 Uiso 1 1 calc R . .
H1B H 0.4316 0.8205 0.8046 0.038 Uiso 1 1 calc R . .
C2 C 0.46607(14) 0.84761(13) 0.58737(15) 0.0284(3) Uani 1 1 d . . .
H2A H 0.4079 0.8710 0.5724 0.034 Uiso 1 1 calc R . .
H2B H 0.5416 0.9179 0.5984 0.034 Uiso 1 1 calc R . .
C3 C 0.56667(12) 0.81163(13) 0.40565(16) 0.0261(3) Uani 1 1 d . . .
H3A H 0.6375 0.8709 0.4422 0.031 Uiso 1 1 calc R . .
C4 C 0.55807(12) 0.74436(13) 0.28196(15) 0.0240(3) Uani 1 1 d . . .
C5 C 0.46633(13) 0.61433(13) 0.12125(16) 0.0271(3) Uani 1 1 d . . .
H5A H 0.4060 0.5543 0.0683 0.033 Uiso 1 1 calc R . .
C6 C 0.58090(15) 0.66390(16) 0.09094(19) 0.0359(4) Uani 1 1 d . . .
H6A H 0.6145 0.6451 0.0139 0.043 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe N2 91.92(5) 3_565 2_665 ?
N2 Fe N2 91.91(5) 3_565 . ?
N2 Fe N2 91.91(5) 2_665 . ?
N2 Fe N1 89.65(5) 3_565 2_665 ?
N2 Fe N1 81.03(5) 2_665 2_665 ?
N2 Fe N1 172.82(5) . 2_665 ?
N2 Fe N1 172.82(5) 3_565 . ?
N2 Fe N1 89.64(5) 2_665 . ?
N2 Fe N1 81.03(5) . . ?
N1 Fe N1 97.52(5) 2_665 . ?
N2 Fe N1 81.03(5) 3_565 3_565 ?
N2 Fe N1 172.83(5) 2_665 3_565 ?
N2 Fe N1 89.64(5) . 3_565 ?
N1 Fe N1 97.52(5) 2_665 3_565 ?
N1 Fe N1 97.52(5) . 3_565 ?
O1 Rb1 O1 112.80(3) 6_655 2_765 ?
O1 Rb1 O1 112.80(4) 6_655 . ?
O1 Rb1 O1 67.20(3) 2_765 . ?
O1 Rb1 O1 67.20(3) 6_655 4_775 ?
O1 Rb1 O1 112.80(3) 2_765 4_775 ?
O1 Rb1 O1 180.0 . 4_775 ?
O1 Rb1 O1 67.20(3) 6_655 5_565 ?
O1 Rb1 O1 179.999(1) 2_765 5_565 ?
O1 Rb1 O1 112.80(3) . 5_565 ?
O1 Rb1 O1 67.20(3) 4_775 5_565 ?
O1 Rb1 O1 180.0 6_655 3_675 ?
O1 Rb1 O1 67.20(3) 2_765 3_675 ?
O1 Rb1 O1 67.20(3) . 3_675 ?
O1 Rb1 O1 112.80(3) 4_775 3_675 ?
O1 Rb1 O1 112.80(3) 5_565 3_675 ?
O1 Rb1 O2 45.61(3) 6_655 6_655 ?
O1 Rb1 O2 113.86(3) 2_765 6_655 ?
O1 Rb1 O2 71.87(3) . 6_655 ?
O1 Rb1 O2 108.13(3) 4_775 6_655 ?
O1 Rb1 O2 66.15(3) 5_565 6_655 ?
O1 Rb1 O2 134.39(3) 3_675 6_655 ?
O1 Rb1 O2 134.39(3) 6_655 3_675 ?
O1 Rb1 O2 66.15(3) 2_765 3_675 ?
O1 Rb1 O2 108.13(3) . 3_675 ?
O1 Rb1 O2 71.87(3) 4_775 3_675 ?
O1 Rb1 O2 113.85(3) 5_565 3_675 ?
O1 Rb1 O2 45.61(3) 3_675 3_675 ?
O2 Rb1 O2 180.0 6_655 3_675 ?
O1 Rb1 O2 71.87(3) 6_655 2_765 ?
O1 Rb1 O2 45.62(3) 2_765 2_765 ?
O1 Rb1 O2 66.15(3) . 2_765 ?
O1 Rb1 O2 113.86(3) 4_775 2_765 ?
O1 Rb1 O2 134.39(3) 5_565 2_765 ?
O1 Rb1 O2 108.13(3) 3_675 2_765 ?
O2 Rb1 O2 71.16(2) 6_655 2_765 ?
O2 Rb1 O2 108.85(2) 3_675 2_765 ?
O1 Rb1 O2 113.85(3) 6_655 . ?
O1 Rb1 O2 108.13(3) 2_765 . ?
O1 Rb1 O2 45.62(3) . . ?
O1 Rb1 O2 134.38(3) 4_775 . ?
O1 Rb1 O2 71.87(3) 5_565 . ?
O1 Rb1 O2 66.15(3) 3_675 . ?
O2 Rb1 O2 71.16(2) 6_655 . ?
O2 Rb1 O2 108.84(2) 3_675 . ?
O2 Rb1 O2 108.84(2) 2_765 . ?
O1 Rb1 O2 66.15(3) 6_655 4_775 ?
O1 Rb1 O2 71.87(3) 2_765 4_775 ?
O1 Rb1 O2 134.38(3) . 4_775 ?
O1 Rb1 O2 45.62(3) 4_775 4_775 ?
O1 Rb1 O2 108.13(3) 5_565 4_775 ?
O1 Rb1 O2 113.85(3) 3_675 4_775 ?
O2 Rb1 O2 108.84(2) 6_655 4_775 ?
O2 Rb1 O2 71.16(2) 3_675 4_775 ?
O2 Rb1 O2 71.16(2) 2_765 4_775 ?
O2 Rb1 O2 180.0 . 4_775 ?
O1 Rb1 O2 108.13(3) 6_655 5_565 ?
O1 Rb1 O2 134.38(3) 2_765 5_565 ?
O1 Rb1 O2 113.85(3) . 5_565 ?
O1 Rb1 O2 66.14(3) 4_775 5_565 ?
O1 Rb1 O2 45.61(3) 5_565 5_565 ?
O1 Rb1 O2 71.87(3) 3_675 5_565 ?
O2 Rb1 O2 108.84(2) 6_655 5_565 ?
O2 Rb1 O2 71.15(2) 3_675 5_565 ?
O2 Rb1 O2 180.00(5) 2_765 5_565 ?
O2 Rb1 O2 71.15(2) . 5_565 ?
O2 Rb1 O2 108.84(2) 4_775 5_565 ?
O1 Rb2 O1 113.09(4) . 6_656 ?
O1 Rb2 O1 66.91(4) . 2_765 ?
O1 Rb2 O1 113.09(4) 6_656 2_765 ?
O1 Rb2 O1 180.0 . 4_776 ?
O1 Rb2 O1 66.91(4) 6_656 4_776 ?
O1 Rb2 O1 113.09(4) 2_765 4_776 ?
O1 Rb2 O1 113.09(4) . 5_566 ?
O1 Rb2 O1 66.91(4) 6_656 5_566 ?
O1 Rb2 O1 180.0 2_765 5_566 ?
O1 Rb2 O1 66.91(3) 4_776 5_566 ?
O1 Rb2 O1 66.91(4) . 3_675 ?
O1 Rb2 O1 180.0 6_656 3_675 ?
O1 Rb2 O1 66.91(3) 2_765 3_675 ?
O1 Rb2 O1 113.09(4) 4_776 3_675 ?
O1 Rb2 O1 113.09(4) 5_566 3_675 ?
O1 Rb2 O3 60.25(3) . 2_765 ?
O1 Rb2 O3 75.88(3) 6_656 2_765 ?
O1 Rb2 O3 44.64(3) 2_765 2_765 ?
O1 Rb2 O3 119.75(3) 4_776 2_765 ?
O1 Rb2 O3 135.36(3) 5_566 2_765 ?
O1 Rb2 O3 104.12(3) 3_675 2_765 ?
O1 Rb2 O3 75.88(3) . 6_656 ?
O1 Rb2 O3 44.64(3) 6_656 6_656 ?
O1 Rb2 O3 119.75(3) 2_765 6_656 ?
O1 Rb2 O3 104.12(3) 4_776 6_656 ?
O1 Rb2 O3 60.25(3) 5_566 6_656 ?
O1 Rb2 O3 135.36(3) 3_675 6_656 ?
O3 Rb2 O3 76.13(3) 2_765 6_656 ?
O1 Rb2 O3 44.64(3) . . ?
O1 Rb2 O3 119.75(3) 6_656 . ?
O1 Rb2 O3 104.12(3) 2_765 . ?
O1 Rb2 O3 135.36(3) 4_776 . ?
O1 Rb2 O3 75.88(3) 5_566 . ?
O1 Rb2 O3 60.25(3) 3_675 . ?
O3 Rb2 O3 103.87(3) 2_765 . ?
O3 Rb2 O3 76.13(3) 6_656 . ?
O1 Rb2 O3 135.36(3) . 4_776 ?
O1 Rb2 O3 60.25(3) 6_656 4_776 ?
O1 Rb2 O3 75.88(3) 2_765 4_776 ?
O1 Rb2 O3 44.64(3) 4_776 4_776 ?
O1 Rb2 O3 104.12(3) 5_566 4_776 ?
O1 Rb2 O3 119.75(3) 3_675 4_776 ?
O3 Rb2 O3 76.13(3) 2_765 4_776 ?
O3 Rb2 O3 103.87(3) 6_656 4_776 ?
O3 Rb2 O3 180.0 . 4_776 ?
O1 Rb2 O3 104.12(3) . 3_675 ?
O1 Rb2 O3 135.36(3) 6_656 3_675 ?
O1 Rb2 O3 60.25(3) 2_765 3_675 ?
O1 Rb2 O3 75.88(3) 4_776 3_675 ?
O1 Rb2 O3 119.74(3) 5_566 3_675 ?
O1 Rb2 O3 44.64(3) 3_675 3_675 ?
O3 Rb2 O3 103.87(3) 2_765 3_675 ?
O3 Rb2 O3 180.0 6_656 3_675 ?
O3 Rb2 O3 103.87(3) . 3_675 ?
O3 Rb2 O3 76.13(3) 4_776 3_675 ?
O1 Rb2 O3 119.75(3) . 5_566 ?
O1 Rb2 O3 104.12(3) 6_656 5_566 ?
O1 Rb2 O3 135.36(3) 2_765 5_566 ?
O1 Rb2 O3 60.25(3) 4_776 5_566 ?
O1 Rb2 O3 44.64(3) 5_566 5_566 ?
O1 Rb2 O3 75.88(3) 3_675 5_566 ?
O3 Rb2 O3 180.0 2_765 5_566 ?
O3 Rb2 O3 103.87(3) 6_656 5_566 ?
O3 Rb2 O3 76.13(3) . 5_566 ?
O3 Rb2 O3 103.87(3) 4_776 5_566 ?
O3 Rb2 O3 76.13(3) 3_675 5_566 ?
O4 Cl O2 110.30(8) . . ?
O4 Cl O3 110.77(9) . . ?
O2 Cl O3 108.71(8) . . ?
O4 Cl O1 109.67(8) . . ?
O2 Cl O1 109.10(7) . . ?
O3 Cl O1 108.24(7) . . ?
O4 Cl Rb1 135.14(7) . . ?
O2 Cl Rb1 55.26(5) . . ?
O3 Cl Rb1 114.08(6) . . ?
O1 Cl Rb1 54.86(5) . . ?
O4 Cl Rb2 127.86(6) . . ?
O2 Cl Rb2 121.79(5) . . ?
O3 Cl Rb2 55.78(5) . . ?
O1 Cl Rb2 52.50(5) . . ?
Rb1 Cl Rb2 79.370(10) . . ?
Cl O1 Rb1 102.07(6) . . ?
Cl O1 Rb2 105.24(6) . . ?
Rb1 O1 Rb2 100.75(3) . . ?
Cl O2 Rb1 101.90(6) . . ?
Cl O3 Rb2 101.83(6) . . ?
C1 N C1 119.856(15) 2_665 . ?
C1 N C1 119.860(15) 2_665 3_565 ?
C1 N C1 119.856(15) . 3_565 ?
C3 N1 C2 118.54(12) . . ?
C3 N1 Fe 115.61(10) . . ?
C2 N1 Fe 125.53(10) . . ?
C4 N2 C5 106.60(12) . . ?
C4 N2 Fe 112.70(9) . . ?
C5 N2 Fe 140.54(10) . . ?
C4 N3 C6 107.95(14) . . ?
C4 N3 H3N 124.0(18) . . ?
C6 N3 H3N 128.0(18) . . ?
N C1 C2 114.97(14) . . ?
N C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
N C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
N1 C2 C1 111.56(13) . . ?
N1 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C4 113.38(13) . . ?
N1 C3 H3A 123.3 . . ?
C4 C3 H3A 123.3 . . ?
N2 C4 N3 110.22(14) . . ?
N2 C4 C3 116.98(12) . . ?
N3 C4 C3 132.78(14) . . ?
C6 C5 N2 108.61(14) . . ?
C6 C5 H5A 125.7 . . ?
N2 C5 H5A 125.7 . . ?
N3 C6 C5 106.62(14) . . ?
N3 C6 H6A 126.7 . . ?
C5 C6 H6A 126.7 . . ?
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
Fe N2 1.9552(11) 3_565 ?
Fe N2 1.9553(11) 2_665 ?
Fe N2 1.9552(11) . ?
Fe N1 1.9741(12) 2_665 ?
Fe N1 1.9740(12) . ?
Fe N1 1.9740(12) 3_565 ?
Rb1 O1 3.0287(12) 6_655 ?
Rb1 O1 3.0287(12) 2_765 ?
Rb1 O1 3.0287(12) . ?
Rb1 O1 3.0287(12) 4_775 ?
Rb1 O1 3.0288(12) 5_565 ?
Rb1 O1 3.0288(12) 3_675 ?
Rb1 O2 3.0416(12) 6_655 ?
Rb1 O2 3.0417(12) 3_675 ?
Rb1 O2 3.0417(12) 2_765 ?
Rb1 O2 3.0417(12) . ?
Rb1 O2 3.0417(12) 4_775 ?
Rb1 O2 3.0418(12) 5_565 ?
Rb2 O1 3.0402(12) . ?
Rb2 O1 3.0402(12) 6_656 ?
Rb2 O1 3.0402(11) 2_765 ?
Rb2 O1 3.0402(12) 4_776 ?
Rb2 O1 3.0403(11) 5_566 ?
Rb2 O1 3.0403(12) 3_675 ?
Rb2 O3 3.1238(14) 2_765 ?
Rb2 O3 3.1238(14) 6_656 ?
Rb2 O3 3.1238(14) . ?
Rb2 O3 3.1238(14) 4_776 ?
Rb2 O3 3.1239(14) 3_675 ?
Rb2 O3 3.1239(14) 5_566 ?
Cl O4 1.4307(12) . ?
Cl O2 1.4370(12) . ?
Cl O3 1.4389(13) . ?
Cl O1 1.4517(11) . ?
N C1 1.4378(17) 2_665 ?
N C1 1.4378(17) . ?
N C1 1.4378(17) 3_565 ?
N1 C3 1.2900(19) . ?
N1 C2 1.4649(18) . ?
N2 C4 1.3287(18) . ?
N2 C5 1.3720(18) . ?
N3 C4 1.3493(19) . ?
N3 C6 1.357(2) . ?
N3 H3N 0.76(2) . ?
C1 C2 1.535(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.438(2) . ?
C3 H3A 0.9500 . ?
C5 C6 1.371(2) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3N O1 0.76(2) 2.29(2) 2.959(2) 147(2) .
N3 H3N O2 0.76(2) 2.61(2) 3.1236(19) 127(2) 2_765
C3 H3A O3 0.95 2.35 3.1267(19) 138.9 6_656
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
O1 Rb1 Cl O4 -0.59(8) 6_655 . . . ?
O1 Rb1 Cl O4 -114.68(8) 2_765 . . . ?
O1 Rb1 Cl O4 -82.88(10) . . . . ?
O1 Rb1 Cl O4 97.12(10) 4_775 . . . ?
O1 Rb1 Cl O4 65.32(8) 5_565 . . . ?
O1 Rb1 Cl O4 179.41(8) 3_675 . . . ?
O2 Rb1 Cl O4 1.64(8) 6_655 . . . ?
O2 Rb1 Cl O4 -178.36(8) 3_675 . . . ?
O2 Rb1 Cl O4 -69.06(8) 2_765 . . . ?
O2 Rb1 Cl O4 84.35(10) . . . . ?
O2 Rb1 Cl O4 -95.65(10) 4_775 . . . ?
O2 Rb1 Cl O4 110.94(8) 5_565 . . . ?
O1 Rb1 Cl O2 -84.94(7) 6_655 . . . ?
O1 Rb1 Cl O2 160.97(7) 2_765 . . . ?
O1 Rb1 Cl O2 -167.23(9) . . . . ?
O1 Rb1 Cl O2 12.78(9) 4_775 . . . ?
O1 Rb1 Cl O2 -19.03(7) 5_565 . . . ?
O1 Rb1 Cl O2 95.06(7) 3_675 . . . ?
O2 Rb1 Cl O2 -82.71(4) 6_655 . . . ?
O2 Rb1 Cl O2 97.29(4) 3_675 . . . ?
O2 Rb1 Cl O2 -153.41(6) 2_765 . . . ?
O2 Rb1 Cl O2 180.0 4_775 . . . ?
O2 Rb1 Cl O2 26.59(6) 5_565 . . . ?
O1 Rb1 Cl O3 178.30(7) 6_655 . . . ?
O1 Rb1 Cl O3 64.21(7) 2_765 . . . ?
O1 Rb1 Cl O3 96.01(8) . . . . ?
O1 Rb1 Cl O3 -83.99(8) 4_775 . . . ?
O1 Rb1 Cl O3 -115.79(7) 5_565 . . . ?
O1 Rb1 Cl O3 -1.70(7) 3_675 . . . ?
O2 Rb1 Cl O3 -179.47(7) 6_655 . . . ?
O2 Rb1 Cl O3 0.53(7) 3_675 . . . ?
O2 Rb1 Cl O3 109.83(7) 2_765 . . . ?
O2 Rb1 Cl O3 -96.76(9) . . . . ?
O2 Rb1 Cl O3 83.24(9) 4_775 . . . ?
O2 Rb1 Cl O3 -70.17(7) 5_565 . . . ?
O1 Rb1 Cl O1 82.29(8) 6_655 . . . ?
O1 Rb1 Cl O1 -31.80(6) 2_765 . . . ?
O1 Rb1 Cl O1 180.0 4_775 . . . ?
O1 Rb1 Cl O1 148.20(6) 5_565 . . . ?
O1 Rb1 Cl O1 -97.71(8) 3_675 . . . ?
O2 Rb1 Cl O1 84.52(6) 6_655 . . . ?
O2 Rb1 Cl O1 -95.48(6) 3_675 . . . ?
O2 Rb1 Cl O1 13.82(6) 2_765 . . . ?
O2 Rb1 Cl O1 167.23(9) . . . . ?
O2 Rb1 Cl O1 -12.77(9) 4_775 . . . ?
O2 Rb1 Cl O1 -166.18(6) 5_565 . . . ?
O1 Rb1 Cl Rb2 133.58(2) 6_655 . . . ?
O1 Rb1 Cl Rb2 19.49(2) 2_765 . . . ?
O1 Rb1 Cl Rb2 51.29(6) . . . . ?
O1 Rb1 Cl Rb2 -128.71(6) 4_775 . . . ?
O1 Rb1 Cl Rb2 -160.51(2) 5_565 . . . ?
O1 Rb1 Cl Rb2 -46.42(2) 3_675 . . . ?
O2 Rb1 Cl Rb2 135.81(3) 6_655 . . . ?
O2 Rb1 Cl Rb2 -44.19(3) 3_675 . . . ?
O2 Rb1 Cl Rb2 65.11(2) 2_765 . . . ?
O2 Rb1 Cl Rb2 -141.49(6) . . . . ?
O2 Rb1 Cl Rb2 38.51(6) 4_775 . . . ?
O2 Rb1 Cl Rb2 -114.89(2) 5_565 . . . ?
O1 Rb2 Cl O4 86.60(10) . . . . ?
O1 Rb2 Cl O4 6.95(9) 6_656 . . . ?
O1 Rb2 Cl O4 120.69(9) 2_765 . . . ?
O1 Rb2 Cl O4 -93.40(10) 4_776 . . . ?
O1 Rb2 Cl O4 -59.31(9) 5_566 . . . ?
O1 Rb2 Cl O4 -173.05(9) 3_675 . . . ?
O3 Rb2 Cl O4 75.85(9) 2_765 . . . ?
O3 Rb2 Cl O4 -1.80(9) 6_656 . . . ?
O3 Rb2 Cl O4 -90.84(11) . . . . ?
O3 Rb2 Cl O4 89.16(11) 4_776 . . . ?
O3 Rb2 Cl O4 178.20(9) 3_675 . . . ?
O3 Rb2 Cl O4 -104.15(9) 5_566 . . . ?
O1 Rb2 Cl O2 -90.55(8) . . . . ?
O1 Rb2 Cl O2 -170.20(6) 6_656 . . . ?
O1 Rb2 Cl O2 -56.46(6) 2_765 . . . ?
O1 Rb2 Cl O2 89.45(8) 4_776 . . . ?
O1 Rb2 Cl O2 123.54(6) 5_566 . . . ?
O1 Rb2 Cl O2 9.80(6) 3_675 . . . ?
O3 Rb2 Cl O2 -101.30(6) 2_765 . . . ?
O3 Rb2 Cl O2 -178.96(7) 6_656 . . . ?
O3 Rb2 Cl O2 92.01(9) . . . . ?
O3 Rb2 Cl O2 -87.99(9) 4_776 . . . ?
O3 Rb2 Cl O2 1.05(7) 3_675 . . . ?
O3 Rb2 Cl O2 78.70(6) 5_566 . . . ?
O1 Rb2 Cl O3 177.44(9) . . . . ?
O1 Rb2 Cl O3 97.79(7) 6_656 . . . ?
O1 Rb2 Cl O3 -148.47(7) 2_765 . . . ?
O1 Rb2 Cl O3 -2.56(9) 4_776 . . . ?
O1 Rb2 Cl O3 31.53(7) 5_566 . . . ?
O1 Rb2 Cl O3 -82.21(7) 3_675 . . . ?
O3 Rb2 Cl O3 166.69(7) 2_765 . . . ?
O3 Rb2 Cl O3 89.04(4) 6_656 . . . ?
O3 Rb2 Cl O3 180.0 4_776 . . . ?
O3 Rb2 Cl O3 -90.96(4) 3_675 . . . ?
O3 Rb2 Cl O3 -13.31(7) 5_566 . . . ?
O1 Rb2 Cl O1 -79.65(8) 6_656 . . . ?
O1 Rb2 Cl O1 34.09(6) 2_765 . . . ?
O1 Rb2 Cl O1 180.0 4_776 . . . ?
O1 Rb2 Cl O1 -145.91(6) 5_566 . . . ?
O1 Rb2 Cl O1 100.35(8) 3_675 . . . ?
O3 Rb2 Cl O1 -10.75(6) 2_765 . . . ?
O3 Rb2 Cl O1 -88.40(7) 6_656 . . . ?
O3 Rb2 Cl O1 -177.44(9) . . . . ?
O3 Rb2 Cl O1 2.56(9) 4_776 . . . ?
O3 Rb2 Cl O1 91.60(7) 3_675 . . . ?
O3 Rb2 Cl O1 169.25(6) 5_566 . . . ?
O1 Rb2 Cl Rb1 -53.54(6) . . . . ?
O1 Rb2 Cl Rb1 -133.19(2) 6_656 . . . ?
O1 Rb2 Cl Rb1 -19.45(2) 2_765 . . . ?
O1 Rb2 Cl Rb1 126.46(6) 4_776 . . . ?
O1 Rb2 Cl Rb1 160.55(2) 5_566 . . . ?
O1 Rb2 Cl Rb1 46.81(2) 3_675 . . . ?
O3 Rb2 Cl Rb1 -64.29(2) 2_765 . . . ?
O3 Rb2 Cl Rb1 -141.94(3) 6_656 . . . ?
O3 Rb2 Cl Rb1 129.02(7) . . . . ?
O3 Rb2 Cl Rb1 -50.98(7) 4_776 . . . ?
O3 Rb2 Cl Rb1 38.06(3) 3_675 . . . ?
O3 Rb2 Cl Rb1 115.71(2) 5_566 . . . ?
O4 Cl O1 Rb1 131.99(7) . . . . ?
O2 Cl O1 Rb1 11.08(7) . . . . ?
O3 Cl O1 Rb1 -107.06(7) . . . . ?
Rb2 Cl O1 Rb1 -104.83(5) . . . . ?
O4 Cl O1 Rb2 -123.19(7) . . . . ?
O2 Cl O1 Rb2 115.91(6) . . . . ?
O3 Cl O1 Rb2 -2.23(8) . . . . ?
Rb1 Cl O1 Rb2 104.83(5) . . . . ?
O1 Rb1 O1 Cl -108.58(7) 6_655 . . . ?
O1 Rb1 O1 Cl 145.21(6) 2_765 . . . ?
O1 Rb1 O1 Cl 83(3) 4_775 . . . ?
O1 Rb1 O1 Cl -34.79(6) 5_565 . . . ?
O1 Rb1 O1 Cl 71.42(7) 3_675 . . . ?
O2 Rb1 O1 Cl -87.98(6) 6_655 . . . ?
O2 Rb1 O1 Cl 92.02(6) 3_675 . . . ?
O2 Rb1 O1 Cl -164.86(7) 2_765 . . . ?
O2 Rb1 O1 Cl -6.90(5) . . . . ?
O2 Rb1 O1 Cl 173.10(5) 4_775 . . . ?
O2 Rb1 O1 Cl 15.14(7) 5_565 . . . ?
O1 Rb1 O1 Rb2 143.109(9) 6_655 . . . ?
O1 Rb1 O1 Rb2 36.891(9) 2_765 . . . ?
O1 Rb1 O1 Rb2 -25(3) 4_775 . . . ?
O1 Rb1 O1 Rb2 -143.108(9) 5_565 . . . ?
O1 Rb1 O1 Rb2 -36.892(9) 3_675 . . . ?
O2 Rb1 O1 Rb2 163.71(4) 6_655 . . . ?
O2 Rb1 O1 Rb2 -16.29(4) 3_675 . . . ?
O2 Rb1 O1 Rb2 86.82(3) 2_765 . . . ?
O2 Rb1 O1 Rb2 -115.21(5) . . . . ?
O2 Rb1 O1 Rb2 64.79(5) 4_775 . . . ?
O2 Rb1 O1 Rb2 -93.18(3) 5_565 . . . ?
O1 Rb2 O1 Cl 111.02(7) 6_656 . . . ?
O1 Rb2 O1 Cl -142.62(6) 2_765 . . . ?
O1 Rb2 O1 Cl -54(100) 4_776 . . . ?
O1 Rb2 O1 Cl 37.38(6) 5_566 . . . ?
O1 Rb2 O1 Cl -68.98(7) 3_675 . . . ?
O3 Rb2 O1 Cl 167.72(7) 2_765 . . . ?
O3 Rb2 O1 Cl 85.82(6) 6_656 . . . ?
O3 Rb2 O1 Cl 1.39(5) . . . . ?
O3 Rb2 O1 Cl -178.61(5) 4_776 . . . ?
O3 Rb2 O1 Cl -94.18(6) 3_675 . . . ?
O3 Rb2 O1 Cl -12.28(7) 5_566 . . . ?
O1 Rb2 O1 Rb1 -143.181(9) 6_656 . . . ?
O1 Rb2 O1 Rb1 -36.819(9) 2_765 . . . ?
O1 Rb2 O1 Rb1 52(20) 4_776 . . . ?
O1 Rb2 O1 Rb1 143.179(9) 5_566 . . . ?
O1 Rb2 O1 Rb1 36.820(9) 3_675 . . . ?
O3 Rb2 O1 Rb1 -86.48(4) 2_765 . . . ?
O3 Rb2 O1 Rb1 -168.38(4) 6_656 . . . ?
O3 Rb2 O1 Rb1 107.19(5) . . . . ?
O3 Rb2 O1 Rb1 -72.81(5) 4_776 . . . ?
O3 Rb2 O1 Rb1 11.62(4) 3_675 . . . ?
O3 Rb2 O1 Rb1 93.52(4) 5_566 . . . ?
O4 Cl O2 Rb1 -131.55(7) . . . . ?
O3 Cl O2 Rb1 106.81(7) . . . . ?
O1 Cl O2 Rb1 -11.03(7) . . . . ?
Rb2 Cl O2 Rb1 46.06(6) . . . . ?
O1 Rb1 O2 Cl 106.18(6) 6_655 . . . ?
O1 Rb1 O2 Cl -20.03(7) 2_765 . . . ?
O1 Rb1 O2 Cl 6.96(5) . . . . ?
O1 Rb1 O2 Cl -173.03(5) 4_775 . . . ?
O1 Rb1 O2 Cl 159.97(7) 5_565 . . . ?
O1 Rb1 O2 Cl -73.82(6) 3_675 . . . ?
O2 Rb1 O2 Cl 89.72(4) 6_655 . . . ?
O2 Rb1 O2 Cl -90.28(4) 3_675 . . . ?
O2 Rb1 O2 Cl 28.22(7) 2_765 . . . ?
O2 Rb1 O2 Cl -140(6) 4_775 . . . ?
O2 Rb1 O2 Cl -151.78(7) 5_565 . . . ?
O4 Cl O3 Rb2 122.41(7) . . . . ?
O2 Cl O3 Rb2 -116.25(6) . . . . ?
O1 Cl O3 Rb2 2.14(8) . . . . ?
Rb1 Cl O3 Rb2 -56.76(6) . . . . ?
O1 Rb2 O3 Cl -1.38(5) . . . . ?
O1 Rb2 O3 Cl -95.05(7) 6_656 . . . ?
O1 Rb2 O3 Cl 32.50(7) 2_765 . . . ?
O1 Rb2 O3 Cl 178.62(5) 4_776 . . . ?
O1 Rb2 O3 Cl -147.50(7) 5_566 . . . ?
O1 Rb2 O3 Cl 84.95(7) 3_675 . . . ?
O3 Rb2 O3 Cl -13.58(7) 2_765 . . . ?
O3 Rb2 O3 Cl -85.21(4) 6_656 . . . ?
O3 Rb2 O3 Cl 138(4) 4_776 . . . ?
O3 Rb2 O3 Cl 94.80(4) 3_675 . . . ?
O3 Rb2 O3 Cl 166.42(7) 5_566 . . . ?
N2 Fe N1 C3 15.7(4) 3_565 . . . ?
N2 Fe N1 C3 -86.92(11) 2_665 . . . ?
N2 Fe N1 C3 5.07(11) . . . . ?
N1 Fe N1 C3 -167.82(11) 2_665 . . . ?
N1 Fe N1 C3 93.51(13) 3_565 . . . ?
N2 Fe N1 C2 -170.9(3) 3_565 . . . ?
N2 Fe N1 C2 86.52(12) 2_665 . . . ?
N2 Fe N1 C2 178.51(12) . . . . ?
N1 Fe N1 C2 5.62(12) 2_665 . . . ?
N1 Fe N1 C2 -93.05(9) 3_565 . . . ?
N2 Fe N2 C4 177.25(10) 3_565 . . . ?
N2 Fe N2 C4 85.27(12) 2_665 . . . ?
N1 Fe N2 C4 74.8(4) 2_665 . . . ?
N1 Fe N2 C4 -4.06(10) . . . . ?
N1 Fe N2 C4 -101.73(10) 3_565 . . . ?
N2 Fe N2 C5 2.68(16) 3_565 . . . ?
N2 Fe N2 C5 -89.30(13) 2_665 . . . ?
N1 Fe N2 C5 -99.8(4) 2_665 . . . ?
N1 Fe N2 C5 -178.63(16) . . . . ?
N1 Fe N2 C5 83.70(16) 3_565 . . . ?
C1 N C1 C2 -73.6(2) 2_665 . . . ?
C1 N C1 C2 113.9(2) 3_565 . . . ?
C3 N1 C2 C1 -107.69(16) . . . . ?
Fe N1 C2 C1 79.04(15) . . . . ?
N C1 C2 N1 -54.64(18) . . . . ?
C2 N1 C3 C4 -178.80(12) . . . . ?
Fe N1 C3 C4 -4.88(16) . . . . ?
C5 N2 C4 N3 0.39(17) . . . . ?
Fe N2 C4 N3 -176.01(10) . . . . ?
C5 N2 C4 C3 179.17(13) . . . . ?
Fe N2 C4 C3 2.76(16) . . . . ?
C6 N3 C4 N2 -0.30(19) . . . . ?
C6 N3 C4 C3 -178.81(16) . . . . ?
N1 C3 C4 N2 1.38(19) . . . . ?
N1 C3 C4 N3 179.81(16) . . . . ?
C4 N2 C5 C6 -0.34(17) . . . . ?
Fe N2 C5 C6 174.44(12) . . . . ?
C4 N3 C6 C5 0.08(19) . . . . ?
N2 C5 C6 N3 0.16(19) . . . . ?
