# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       yqzhang63@xinhuanet.com
_publ_contact_author_name        'Chen, Kai'
loop_
_publ_author_name
'Kai Chen'
'Zhu Tao'
'Yun-Qiang Zhang'

data_p
_database_code_depnum_ccdc_archive 'CCDC 793539'
#TrackingRef '- CIF.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H157 Cl N56 O63 Rb2'
_chemical_formula_weight         3310.17

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'
Rb Rb -0.9393 2.9676 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41'
_symmetry_space_group_name_Hall  'I 4bw'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x+1/2, z+1/4'
'y, -x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'y+1/2, -x+1, z+3/4'

_cell_length_a                   27.994(4)
_cell_length_b                   27.994(4)
_cell_length_c                   19.391(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     15196(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    75
_cell_measurement_theta_min      2
_cell_measurement_theta_max      26

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6880
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8551
_exptl_absorpt_correction_T_max  0.9202
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51934
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         26.00
_reflns_number_total             14050
_reflns_number_gt                8750
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1303P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.060(8)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         14050
_refine_ls_number_parameters     889
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.1997
_refine_ls_wR_factor_gt          0.1835
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 0.97365(12) 0.14170(13) 0.7190(2) 0.0650(10) Uani 1 1 d . . .
O2W O 0.8605(5) 0.0367(4) 0.9851(7) 0.284(9) Uani 1 1 d . . .
O3W O 0.9744(6) -0.1041(4) 0.4923(5) 0.140(5) Uani 0.50 1 d P . .
O17 O 0.9907(4) -0.0299(7) 0.9941(5) 0.164(8) Uani 0.50 1 d P . .
Rb1 Rb 0.93829(2) 0.03498(3) 0.88724(5) 0.0846(3) Uani 1 1 d . . .
Cl1 Cl 1.0000 0.0000 0.5436(4) 0.168(4) Uani 0.50 2 d SP . .
Cl2 Cl 0.9807(7) 0.1789(5) 0.5864(7) 0.185(6) Uani 0.25 1 d P . .
C1 C 0.94281(16) -0.08778(19) 0.8086(4) 0.0628(17) Uani 1 1 d . . .
C2 C 0.90969(18) -0.16073(18) 0.7806(4) 0.075(2) Uani 1 1 d . . .
H2 H 0.9290 -0.1902 0.7758 0.090 Uiso 1 1 calc R . .
C3 C 0.91267(17) -0.13078(17) 0.7163(4) 0.0670(18) Uani 1 1 d . . .
H3 H 0.9337 -0.1454 0.6811 0.080 Uiso 1 1 calc R . .
C4 C 0.83270(19) -0.15521(19) 0.7328(4) 0.076(2) Uani 1 1 d . . .
C5 C 0.95108(18) -0.05064(18) 0.6964(3) 0.0573(14) Uani 1 1 d . . .
H5A H 0.9687 -0.0669 0.6596 0.069 Uiso 1 1 calc R . .
H5B H 0.9739 -0.0313 0.7227 0.069 Uiso 1 1 calc R . .
C6 C 0.8512(2) -0.11265(19) 0.6244(4) 0.0749(19) Uani 1 1 d . . .
H6A H 0.8757 -0.1239 0.5921 0.090 Uiso 1 1 calc R . .
H6B H 0.8207 -0.1271 0.6109 0.090 Uiso 1 1 calc R . .
C7 C 0.91190(16) 0.02844(17) 0.6800(3) 0.0463(12) Uani 1 1 d . . .
C8 C 0.88882(17) -0.0322(2) 0.6064(3) 0.0590(14) Uani 1 1 d . . .
H8 H 0.9099 -0.0461 0.5706 0.071 Uiso 1 1 calc R . .
C9 C 0.86639(19) 0.0155(2) 0.5813(3) 0.0611(14) Uani 1 1 d . . .
H9 H 0.8794 0.0253 0.5360 0.073 Uiso 1 1 calc R . .
C10 C 0.80631(18) -0.0412(2) 0.5983(3) 0.0566(13) Uani 1 1 d . . .
C11 C 0.87166(18) 0.09870(19) 0.6313(3) 0.0636(15) Uani 1 1 d . . .
H11A H 0.8792 0.1098 0.5846 0.076 Uiso 1 1 calc R . .
H11B H 0.8931 0.1152 0.6634 0.076 Uiso 1 1 calc R . .
C12 C 0.78139(19) 0.0346(2) 0.5399(3) 0.0593(14) Uani 1 1 d . . .
H12A H 0.7974 0.0494 0.5003 0.071 Uiso 1 1 calc R . .
H12B H 0.7558 0.0142 0.5221 0.071 Uiso 1 1 calc R . .
C13 C 0.81199(19) 0.13449(18) 0.7070(4) 0.0607(16) Uani 1 1 d . . .
C14 C 0.7852(2) 0.11599(19) 0.5963(3) 0.0640(16) Uani 1 1 d . . .
H14 H 0.7962 0.1328 0.5543 0.077 Uiso 1 1 calc R . .
C15 C 0.74609(18) 0.14434(18) 0.6362(4) 0.0670(17) Uani 1 1 d . . .
H15 H 0.7384 0.1747 0.6125 0.080 Uiso 1 1 calc R . .
C16 C 0.71462(18) 0.07051(19) 0.6027(3) 0.0527(13) Uani 1 1 d . . .
C17 C 0.7483(2) 0.1862(2) 0.7495(4) 0.079(2) Uani 1 1 d . . .
H17A H 0.7348 0.2132 0.7240 0.095 Uiso 1 1 calc R . .
H17B H 0.7751 0.1984 0.7769 0.095 Uiso 1 1 calc R . .
C18 C 0.65829(19) 0.1253(2) 0.6576(3) 0.0652(16) Uani 1 1 d . . .
H18A H 0.6347 0.1046 0.6353 0.078 Uiso 1 1 calc R . .
H18B H 0.6521 0.1581 0.6424 0.078 Uiso 1 1 calc R . .
C19 C 0.7190(2) 0.1662(2) 0.8653(4) 0.078(2) Uani 1 1 d . . .
C20 C 0.6624(2) 0.1626(2) 0.7741(4) 0.079(2) Uani 1 1 d . . .
H20 H 0.6495 0.1927 0.7549 0.095 Uiso 1 1 calc R . .
C21 C 0.6384(2) 0.1494(3) 0.8421(5) 0.093(3) Uani 1 1 d . . .
H21 H 0.6104 0.1699 0.8518 0.111 Uiso 1 1 calc R . .
C22 C 0.62820(18) 0.0869(2) 0.7649(3) 0.0583(15) Uani 1 1 d . . .
C23 C 0.6663(3) 0.1596(5) 0.9662(7) 0.140(5) Uani 1 1 d . . .
H23A H 0.6359 0.1763 0.9731 0.168 Uiso 1 1 calc R . .
H23B H 0.6916 0.1784 0.9884 0.168 Uiso 1 1 calc R . .
C24 C 0.59088(19) 0.0742(3) 0.8778(4) 0.090(2) Uani 1 1 d . . .
H24A H 0.5656 0.0963 0.8920 0.108 Uiso 1 1 calc R . .
H24B H 0.5759 0.0479 0.8523 0.108 Uiso 1 1 calc R . .
C25 C 0.7011(4) 0.0913(6) 1.0413(6) 0.150(6) Uani 1 1 d . . .
C26 C 0.6235(3) 0.0791(5) 0.9997(5) 0.123(4) Uani 1 1 d . . .
H26 H 0.5949 0.0972 1.0143 0.148 Uiso 1 1 calc R . .
C27 C 0.6354(3) 0.0427(5) 1.0540(5) 0.136(5) Uani 1 1 d . . .
H27 H 0.6142 0.0445 1.0949 0.163 Uiso 1 1 calc R . .
C28 C 0.61602(19) 0.0091(5) 0.9462(3) 0.093(3) Uani 1 1 d . . .
C29 C 0.7097(4) 0.0304(4) 1.1262(4) 0.234(11) Uani 1 1 d D . .
H29A H 0.7358 0.0507 1.1425 0.280 Uiso 1 1 calc R . .
H29B H 0.6871 0.0265 1.1644 0.280 Uiso 1 1 calc R . .
C30 C 0.6255(2) -0.0524(7) 1.0410(5) 0.181(7) Uani 1 1 d . . .
H30A H 0.6064 -0.0520 1.0834 0.217 Uiso 1 1 calc R . .
H30B H 0.6085 -0.0720 1.0071 0.217 Uiso 1 1 calc R . .
C31 C 0.7780(5) -0.0255(8) 1.0947(5) 0.151(6) Uani 1 1 d . . .
C32 C 0.7037(3) -0.0643(7) 1.1115(4) 0.176(7) Uani 1 1 d . . .
H32 H 0.6862 -0.0663 1.1558 0.211 Uiso 1 1 calc R . .
C33 C 0.7407(3) -0.1031(6) 1.1099(5) 0.159(6) Uani 1 1 d . . .
H33 H 0.7448 -0.1193 1.1549 0.190 Uiso 1 1 calc R . .
C34 C 0.6793(3) -0.1175(7) 1.0289(7) 0.144(6) Uani 1 1 d . . .
C35 C 0.8309(2) -0.0976(4) 1.0909(4) 0.151(5) Uani 1 1 d D . .
H35A H 0.8554 -0.0733 1.0995 0.181 Uiso 1 1 calc R . .
H35B H 0.8314 -0.1196 1.1302 0.181 Uiso 1 1 calc R . .
C36 C 0.7427(3) -0.1804(6) 1.0410(7) 0.181(8) Uani 1 1 d . . .
H36A H 0.7182 -0.2007 1.0197 0.217 Uiso 1 1 calc R . .
H36B H 0.7517 -0.1950 1.0850 0.217 Uiso 1 1 calc R . .
C37 C 0.8839(2) -0.1126(4) 0.9898(4) 0.088(2) Uani 1 1 d . . .
C38 C 0.8326(2) -0.1748(4) 1.0169(5) 0.125(4) Uani 1 1 d . . .
H38 H 0.8400 -0.1953 1.0570 0.150 Uiso 1 1 calc R . .
C39 C 0.8630(2) -0.1863(3) 0.9566(5) 0.105(3) Uani 1 1 d . . .
H39 H 0.8807 -0.2165 0.9635 0.126 Uiso 1 1 calc R . .
C40 C 0.7822(2) -0.1930(3) 0.9304(8) 0.120(4) Uani 1 1 d . . .
C41 C 0.93773(16) -0.1453(2) 0.9050(4) 0.074(2) Uani 1 1 d . . .
H41A H 0.9518 -0.1773 0.9048 0.089 Uiso 1 1 calc R . .
H41B H 0.9609 -0.1235 0.9259 0.089 Uiso 1 1 calc R . .
C42 C 0.8399(2) -0.2096(2) 0.8343(7) 0.108(3) Uani 1 1 d . . .
H42A H 0.8637 -0.2351 0.8388 0.129 Uiso 1 1 calc R . .
H42B H 0.8109 -0.2235 0.8141 0.129 Uiso 1 1 calc R . .
N1 N 0.92885(14) -0.13038(15) 0.8336(3) 0.0648(13) Uani 1 1 d . . .
N2 N 0.93092(14) -0.08519(16) 0.7404(3) 0.0663(13) Uani 1 1 d . . .
N3 N 0.85829(16) -0.17249(16) 0.7887(3) 0.0748(16) Uani 1 1 d . . .
N4 N 0.86347(15) -0.12868(15) 0.6937(3) 0.0689(15) Uani 1 1 d . . .
N5 N 0.91530(13) -0.01891(16) 0.6653(2) 0.0565(11) Uani 1 1 d . . .
N6 N 0.88028(14) 0.04820(14) 0.6353(2) 0.0514(10) Uani 1 1 d . . .
N7 N 0.84737(14) -0.06314(15) 0.6191(3) 0.0607(12) Uani 1 1 d . . .
N8 N 0.81605(14) 0.00472(15) 0.5771(2) 0.0500(10) Uani 1 1 d . . .
N9 N 0.82262(15) 0.11132(14) 0.6475(3) 0.0588(12) Uani 1 1 d . . .
N10 N 0.76616(15) 0.15285(15) 0.7017(3) 0.0581(11) Uani 1 1 d . . .
N11 N 0.76100(16) 0.07086(17) 0.5807(3) 0.0692(14) Uani 1 1 d . . .
N12 N 0.70494(15) 0.11147(16) 0.6350(3) 0.0633(12) Uani 1 1 d . . .
N13 N 0.71222(16) 0.16796(18) 0.7961(3) 0.0732(16) Uani 1 1 d . . .
N14 N 0.67610(19) 0.1559(3) 0.8932(4) 0.105(2) Uani 1 1 d . . .
N15 N 0.65186(16) 0.12270(16) 0.7309(3) 0.0642(13) Uani 1 1 d . . .
N16 N 0.62479(15) 0.0992(2) 0.8324(3) 0.0737(14) Uani 1 1 d . . .
N17 N 0.6639(2) 0.1105(4) 0.9993(3) 0.120(3) Uani 1 1 d . . .
N18 N 0.6854(2) 0.0547(4) 1.0694(3) 0.134(4) Uani 1 1 d D . .
N19 N 0.61369(19) 0.0558(3) 0.9370(3) 0.0885(19) Uani 1 1 d . . .
N20 N 0.6291(2) -0.0019(4) 1.0138(4) 0.122(3) Uani 1 1 d . . .
N21 N 0.7289(2) -0.0163(4) 1.1079(4) 0.154(5) Uani 1 1 d D . .
N22 N 0.7826(3) -0.0727(6) 1.0904(5) 0.164(6) Uani 1 1 d D . .
N23 N 0.6702(3) -0.0740(6) 1.0554(4) 0.144(4) Uani 1 1 d . . .
N24 N 0.7228(2) -0.1358(5) 1.0540(5) 0.154(5) Uani 1 1 d . . .
N25 N 0.84509(19) -0.1243(3) 1.0297(4) 0.121(3) Uani 1 1 d D . .
N26 N 0.89547(16) -0.1459(2) 0.9460(4) 0.0807(17) Uani 1 1 d . . .
N27 N 0.7845(2) -0.1794(3) 0.9961(6) 0.120(3) Uani 1 1 d . . .
N28 N 0.82873(17) -0.1904(2) 0.9025(5) 0.100(2) Uani 1 1 d . . .
O1 O 0.96452(12) -0.05645(12) 0.8410(2) 0.0615(10) Uani 1 1 d . . .
O2 O 0.93407(11) 0.04927(12) 0.72643(19) 0.0515(8) Uani 1 1 d . . .
O3 O 0.83765(14) 0.13737(15) 0.7582(2) 0.0716(11) Uani 1 1 d . . .
O4 O 0.75461(13) 0.17380(19) 0.8980(3) 0.0920(16) Uani 1 1 d . . .
O5 O 0.73877(19) 0.1140(4) 1.0558(3) 0.160(4) Uani 1 1 d . . .
O6 O 0.8085(2) 0.0020(5) 1.0944(3) 0.170(4) Uani 1 1 d . . .
O7 O 0.90268(17) -0.0721(2) 0.9947(3) 0.0998(15) Uani 1 1 d . . .
O8 O 0.79116(13) -0.16362(13) 0.7209(3) 0.0798(14) Uani 1 1 d . . .
O9 O 0.76559(12) -0.05982(14) 0.5970(2) 0.0677(10) Uani 1 1 d . . .
O10 O 0.68579(13) 0.03754(13) 0.5926(2) 0.0628(10) Uani 1 1 d . . .
O11 O 0.61373(13) 0.05022(13) 0.7370(2) 0.0580(9) Uani 1 1 d . . .
O12 O 0.60836(14) -0.0255(2) 0.9030(3) 0.0899(15) Uani 1 1 d . . .
O13 O 0.65532(19) -0.1392(3) 0.9864(4) 0.128(3) Uani 1 1 d . . .
O14 O 0.74681(15) -0.20219(19) 0.8990(4) 0.116(2) Uani 1 1 d . . .
C43 C 0.8067(2) 0.0157(2) 0.8210(4) 0.082(2) Uani 1 1 d . . .
C44 C 0.7608(3) 0.0344(3) 0.8203(5) 0.098(3) Uani 1 1 d . . .
H44 H 0.7552 0.0670 0.8118 0.118 Uiso 1 1 calc R . .
C45 C 0.7234(2) 0.0031(3) 0.8327(6) 0.111(3) Uani 1 1 d . . .
H45 H 0.6923 0.0158 0.8324 0.133 Uiso 1 1 calc R . .
C46 C 0.7278(2) -0.0425(2) 0.8446(5) 0.091(2) Uani 1 1 d . . .
C47 C 0.7720(3) -0.0603(3) 0.8423(7) 0.143(5) Uani 1 1 d . . .
H47 H 0.7763 -0.0933 0.8492 0.172 Uiso 1 1 calc R . .
C48 C 0.8123(3) -0.0315(3) 0.8299(7) 0.122(4) Uani 1 1 d . . .
H48 H 0.8429 -0.0452 0.8280 0.147 Uiso 1 1 calc R . .
O15 O 0.84703(15) 0.04436(17) 0.8166(3) 0.1010(17) Uani 1 1 d . . .
H15A H 0.8445 0.0706 0.7865 0.121 Uiso 1 1 calc R . .
O16 O 0.6906(2) -0.0745(2) 0.8533(4) 0.129(3) Uani 1 1 d . . .
H16 H 0.6648 -0.0604 0.8480 0.194 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1W 0.045(2) 0.064(2) 0.087(3) -0.012(2) -0.0036(18) -0.0046(17)
O2W 0.329(14) 0.235(10) 0.289(12) -0.162(10) 0.208(12) -0.228(11)
O3W 0.242(16) 0.119(9) 0.060(6) -0.044(6) -0.008(8) 0.064(9)
O17 0.062(7) 0.38(3) 0.047(5) 0.050(9) -0.006(5) -0.029(9)
Rb1 0.0509(3) 0.0959(5) 0.1069(5) -0.0506(4) -0.0034(3) 0.0115(3)
Cl1 0.122(5) 0.284(12) 0.100(5) 0.000 0.000 -0.091(7)
Cl2 0.291(19) 0.122(8) 0.141(9) 0.061(8) 0.052(11) 0.000(10)
C1 0.019(2) 0.044(3) 0.125(6) 0.006(3) 0.002(3) -0.001(2)
C2 0.027(3) 0.033(3) 0.165(6) 0.003(4) -0.008(3) 0.006(2)
C3 0.033(3) 0.034(3) 0.134(6) -0.015(3) -0.001(3) 0.008(2)
C4 0.033(3) 0.039(3) 0.155(6) -0.010(4) -0.022(4) 0.002(2)
C5 0.038(3) 0.046(3) 0.088(4) 0.006(3) 0.001(3) -0.008(2)
C6 0.054(3) 0.047(3) 0.124(6) -0.017(3) -0.038(4) -0.004(2)
C7 0.028(2) 0.048(3) 0.063(3) 0.013(2) 0.002(2) -0.006(2)
C8 0.035(3) 0.072(4) 0.070(3) -0.008(3) 0.009(2) -0.010(2)
C9 0.057(3) 0.084(4) 0.042(3) 0.007(3) -0.001(2) -0.023(3)
C10 0.037(3) 0.062(3) 0.070(3) -0.012(3) -0.003(2) -0.010(2)
C11 0.047(3) 0.058(3) 0.086(4) 0.029(3) -0.011(3) -0.018(2)
C12 0.049(3) 0.070(4) 0.059(3) 0.016(3) -0.014(3) -0.016(3)
C13 0.047(3) 0.034(3) 0.101(5) 0.016(3) -0.026(3) -0.011(2)
C14 0.063(3) 0.054(3) 0.075(4) 0.029(3) -0.027(3) -0.020(3)
C15 0.047(3) 0.043(3) 0.110(5) 0.032(3) -0.033(3) -0.019(2)
C16 0.050(3) 0.050(3) 0.058(3) 0.015(3) -0.018(2) -0.010(2)
C17 0.057(4) 0.054(3) 0.125(6) 0.011(4) -0.046(4) -0.015(3)
C18 0.043(3) 0.063(3) 0.090(5) 0.005(3) -0.030(3) -0.012(2)
C19 0.044(3) 0.080(4) 0.110(6) -0.057(4) -0.013(3) -0.003(3)
C20 0.050(3) 0.064(4) 0.123(6) -0.024(4) -0.019(4) 0.014(3)
C21 0.037(3) 0.094(5) 0.147(7) -0.067(5) -0.041(4) 0.017(3)
C22 0.038(3) 0.070(4) 0.067(4) -0.014(3) -0.030(3) 0.016(3)
C23 0.060(5) 0.181(11) 0.178(11) -0.119(10) -0.013(6) -0.003(6)
C24 0.029(3) 0.151(7) 0.090(5) -0.044(5) -0.008(3) -0.003(3)
C25 0.083(8) 0.261(15) 0.106(8) -0.073(8) 0.063(7) -0.064(8)
C26 0.051(4) 0.242(12) 0.077(5) -0.077(7) 0.000(4) 0.010(5)
C27 0.055(4) 0.279(14) 0.075(6) -0.067(8) -0.008(4) -0.004(6)
C28 0.025(3) 0.207(11) 0.048(4) -0.027(6) 0.009(3) -0.009(4)
C29 0.072(6) 0.52(3) 0.108(9) -0.136(15) 0.025(6) 0.001(12)
C30 0.026(4) 0.44(2) 0.075(6) 0.056(10) 0.007(3) -0.009(7)
C31 0.079(8) 0.32(2) 0.049(5) 0.016(9) 0.002(5) -0.018(12)
C32 0.045(4) 0.43(2) 0.050(4) 0.055(8) 0.008(3) 0.008(8)
C33 0.049(5) 0.357(19) 0.070(5) 0.062(8) 0.007(4) -0.005(7)
C34 0.045(5) 0.284(17) 0.104(8) 0.109(10) 0.014(6) -0.019(8)
C35 0.039(4) 0.321(16) 0.091(6) 0.064(8) -0.002(4) 0.005(6)
C36 0.049(5) 0.281(17) 0.213(13) 0.179(13) -0.033(6) -0.059(8)
C37 0.030(3) 0.127(7) 0.106(6) 0.036(5) -0.014(3) -0.022(4)
C38 0.026(3) 0.191(10) 0.158(8) 0.120(7) -0.012(4) -0.026(4)
C39 0.043(4) 0.092(5) 0.180(8) 0.089(6) -0.030(5) -0.013(3)
C40 0.038(4) 0.095(6) 0.226(12) 0.084(7) -0.026(6) -0.013(3)
C41 0.022(2) 0.055(3) 0.146(6) 0.033(4) -0.006(3) 0.002(2)
C42 0.041(3) 0.040(3) 0.242(12) 0.034(5) -0.015(5) 0.000(3)
N1 0.037(2) 0.040(2) 0.117(4) 0.020(3) -0.011(2) -0.0024(19)
N2 0.029(2) 0.052(3) 0.119(4) 0.006(3) -0.009(3) -0.0083(18)
N3 0.040(2) 0.039(2) 0.145(5) -0.002(3) 0.003(3) -0.012(2)
N4 0.038(2) 0.037(2) 0.132(5) -0.005(3) -0.008(3) -0.0053(19)
N5 0.029(2) 0.057(3) 0.083(3) -0.003(2) -0.005(2) -0.0098(18)
N6 0.044(2) 0.047(2) 0.063(3) 0.012(2) -0.007(2) -0.0058(18)
N7 0.036(2) 0.053(3) 0.094(4) -0.016(2) -0.005(2) -0.0065(18)
N8 0.043(2) 0.055(2) 0.052(2) 0.004(2) 0.0007(18) -0.0127(19)
N9 0.046(3) 0.041(2) 0.089(4) 0.006(2) -0.017(2) -0.0065(18)
N10 0.048(2) 0.040(2) 0.086(3) 0.001(2) -0.021(2) -0.0038(19)
N11 0.052(3) 0.054(3) 0.103(4) 0.014(3) -0.023(3) -0.022(2)
N12 0.038(2) 0.058(3) 0.094(3) 0.016(3) -0.026(2) -0.009(2)
N13 0.040(3) 0.066(3) 0.114(5) -0.039(3) -0.025(3) 0.004(2)
N14 0.055(3) 0.140(5) 0.120(5) -0.090(5) -0.014(3) -0.003(3)
N15 0.049(3) 0.046(3) 0.097(4) -0.010(3) -0.025(3) -0.002(2)
N16 0.037(2) 0.092(4) 0.092(4) -0.024(3) -0.008(2) -0.005(2)
N17 0.034(3) 0.248(11) 0.076(4) -0.083(6) 0.000(3) -0.009(5)
N18 0.047(3) 0.312(13) 0.044(3) -0.055(5) -0.005(3) 0.010(5)
N19 0.048(3) 0.152(6) 0.066(4) -0.028(4) 0.004(3) -0.010(4)
N20 0.050(4) 0.254(11) 0.062(4) 0.011(6) 0.003(3) -0.006(4)
N21 0.040(4) 0.346(15) 0.077(5) 0.033(7) -0.007(3) -0.026(6)
N22 0.031(4) 0.359(17) 0.101(6) 0.059(10) -0.011(3) -0.044(7)
N23 0.061(5) 0.300(14) 0.072(5) 0.027(7) 0.008(3) 0.012(7)
N24 0.043(4) 0.296(14) 0.122(7) 0.116(9) -0.003(4) -0.013(6)
N25 0.035(3) 0.200(8) 0.127(6) 0.088(6) -0.007(3) -0.005(4)
N26 0.040(3) 0.059(3) 0.143(5) 0.038(3) 0.018(3) 0.009(2)
N27 0.041(3) 0.164(7) 0.156(7) 0.095(6) -0.011(4) -0.004(4)
N28 0.033(3) 0.084(4) 0.181(7) 0.066(5) -0.007(4) -0.007(3)
O1 0.0410(18) 0.0423(19) 0.101(3) 0.011(2) -0.0044(19) -0.0032(16)
O2 0.0359(17) 0.0541(19) 0.065(2) 0.0027(17) -0.0142(16) -0.0101(15)
O3 0.050(2) 0.079(3) 0.086(3) -0.002(2) -0.031(2) -0.0092(19)
O4 0.046(2) 0.119(4) 0.112(4) -0.063(3) -0.017(2) -0.010(2)
O5 0.063(3) 0.332(11) 0.085(4) -0.099(5) 0.002(3) -0.012(5)
O6 0.058(4) 0.377(14) 0.076(4) -0.019(6) 0.013(3) -0.009(5)
O7 0.055(3) 0.128(5) 0.116(4) 0.007(3) 0.007(3) 0.011(3)
O8 0.036(2) 0.043(2) 0.160(4) -0.007(2) -0.006(2) -0.0029(15)
O9 0.042(2) 0.064(2) 0.097(3) 0.002(2) -0.007(2) -0.0171(17)
O10 0.052(2) 0.060(2) 0.077(3) 0.0079(19) -0.0188(19) -0.0186(18)
O11 0.055(2) 0.053(2) 0.067(2) -0.0051(18) -0.0108(18) 0.0043(17)
O12 0.044(2) 0.148(5) 0.077(3) -0.004(3) 0.004(2) -0.021(2)
O13 0.045(3) 0.218(7) 0.122(5) 0.076(5) -0.017(3) -0.010(3)
O14 0.035(2) 0.109(4) 0.206(6) 0.026(4) -0.003(3) -0.013(2)
C43 0.044(3) 0.072(4) 0.130(6) 0.023(4) 0.001(3) -0.007(3)
C44 0.067(4) 0.076(4) 0.152(7) 0.034(5) 0.007(4) 0.005(4)
C45 0.044(4) 0.093(6) 0.194(10) -0.016(6) 0.034(5) -0.006(3)
C46 0.067(4) 0.061(4) 0.146(7) -0.017(4) 0.050(4) -0.015(3)
C47 0.091(6) 0.069(5) 0.270(14) -0.011(6) 0.079(8) -0.006(4)
C48 0.071(5) 0.063(5) 0.234(11) -0.026(6) 0.040(6) 0.000(4)
O15 0.052(2) 0.082(3) 0.169(5) 0.049(3) -0.011(3) -0.010(2)
O16 0.100(4) 0.110(4) 0.177(6) -0.078(4) 0.051(4) -0.045(3)

_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
O2W Rb1 2.888(8) . ?
O17 O17 1.75(4) 2_755 ?
O17 Rb1 2.876(10) 2_755 ?
O17 Rb1 3.121(14) . ?
Rb1 O1 2.809(4) . ?
Rb1 O17 2.876(10) 2_755 ?
Rb1 O15 2.910(5) . ?
Rb1 O1 2.927(4) 2_755 ?
Rb1 O11 2.951(4) 3_645 ?
Rb1 O2 3.146(4) . ?
Rb1 C22 3.665(5) 3_645 ?
Rb1 Rb1 3.9717(13) 2_755 ?
C1 O1 1.239(7) . ?
C1 N1 1.345(7) . ?
C1 N2 1.365(9) . ?
C2 N1 1.437(9) . ?
C2 N3 1.484(7) . ?
C2 C3 1.504(10) . ?
C2 H2 0.9900 . ?
C3 N4 1.447(7) . ?
C3 N2 1.452(7) . ?
C3 H3 0.9900 . ?
C4 O8 1.209(6) . ?
C4 N4 1.366(9) . ?
C4 N3 1.386(9) . ?
C5 N2 1.408(7) . ?
C5 N5 1.468(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 N7 1.394(7) . ?
C6 N4 1.458(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 O2 1.239(6) . ?
C7 N6 1.357(6) . ?
C7 N5 1.359(7) . ?
C8 N5 1.411(7) . ?
C8 N7 1.469(7) . ?
C8 C9 1.553(8) . ?
C8 H8 0.9900 . ?
C9 N8 1.443(7) . ?
C9 N6 1.445(7) . ?
C9 H9 0.9900 . ?
C10 O9 1.253(6) . ?
C10 N7 1.364(7) . ?
C10 N8 1.378(7) . ?
C11 N6 1.436(7) . ?
C11 N9 1.452(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 N11 1.407(8) . ?
C12 N8 1.471(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 O3 1.228(7) . ?
C13 N9 1.357(8) . ?
C13 N10 1.386(7) . ?
C14 N9 1.447(7) . ?
C14 N11 1.465(7) . ?
C14 C15 1.558(9) . ?
C14 H14 0.9900 . ?
C15 N10 1.408(8) . ?
C15 N12 1.475(6) . ?
C15 H15 0.9900 . ?
C16 O10 1.242(6) . ?
C16 N12 1.334(7) . ?
C16 N11 1.367(7) . ?
C17 N10 1.408(9) . ?
C17 N13 1.450(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 N12 1.430(8) . ?
C18 N15 1.435(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 O4 1.201(7) . ?
C19 N14 1.348(9) . ?
C19 N13 1.356(9) . ?
C20 N15 1.427(8) . ?
C20 N13 1.467(8) . ?
C20 C21 1.526(12) . ?
C20 H20 0.9900 . ?
C21 N14 1.458(8) . ?
C21 N16 1.467(9) . ?
C21 H21 0.9900 . ?
C22 O11 1.228(6) . ?
C22 N16 1.357(8) . ?
C22 N15 1.371(8) . ?
C22 Rb1 3.665(5) 8_554 ?
C23 N14 1.445(15) . ?
C23 N17 1.519(15) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 N19 1.411(10) . ?
C24 N16 1.473(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 N18 1.241(16) . ?
C25 O5 1.261(12) . ?
C25 N17 1.428(17) . ?
C26 N19 1.406(10) . ?
C26 N17 1.432(13) . ?
C26 C27 1.501(17) . ?
C26 H26 0.9900 . ?
C27 N18 1.471(11) . ?
C27 N20 1.484(14) . ?
C27 H27 0.9900 . ?
C28 O12 1.299(11) . ?
C28 N19 1.319(11) . ?
C28 N20 1.395(11) . ?
C29 N21 1.457(15) . ?
C29 N18 1.462(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 N23 1.418(14) . ?
C30 N20 1.510(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 O6 1.152(17) . ?
C31 N22 1.330(18) . ?
C31 N21 1.420(16) . ?
C32 N23 1.462(13) . ?
C32 C33 1.500(19) . ?
C32 N21 1.521(18) . ?
C32 H32 0.9900 . ?
C33 N22 1.497(15) . ?
C33 N24 1.504(18) . ?
C33 H33 0.9900 . ?
C34 O13 1.224(17) . ?
C34 N23 1.346(18) . ?
C34 N24 1.407(13) . ?
C35 N25 1.458(12) . ?
C35 N22 1.522(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 N24 1.390(19) . ?
C36 N27 1.459(15) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 O7 1.251(10) . ?
C37 N26 1.301(10) . ?
C37 N25 1.375(9) . ?
C38 N27 1.411(9) . ?
C38 N25 1.477(13) . ?
C38 C39 1.480(14) . ?
C38 H38 0.9900 . ?
C39 N28 1.425(11) . ?
C39 N26 1.466(8) . ?
C39 H39 0.9900 . ?
C40 O14 1.190(11) . ?
C40 N27 1.331(15) . ?
C40 N28 1.413(11) . ?
C41 N26 1.426(8) . ?
C41 N1 1.468(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 N3 1.459(10) . ?
C42 N28 1.463(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
O1 Rb1 2.927(3) 2_755 ?
O11 Rb1 2.951(4) 8_554 ?
C43 C48 1.343(10) . ?
C43 O15 1.387(7) . ?
C43 C44 1.389(10) . ?
C44 C45 1.385(10) . ?
C44 H44 0.9400 . ?
C45 C46 1.303(10) . ?
C45 H45 0.9400 . ?
C46 C47 1.334(11) . ?
C46 O16 1.383(8) . ?
C47 C48 1.409(11) . ?
C47 H47 0.9400 . ?
C48 H48 0.9400 . ?
O15 H15A 0.9400 . ?
O16 H16 0.8300 . ?

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
O17 O17 Rb1 80.9(5) 2_755 2_755 ?
O17 O17 Rb1 65.5(7) 2_755 . ?
Rb1 O17 Rb1 82.8(2) 2_755 . ?
O1 Rb1 O17 90.2(4) . 2_755 ?
O1 Rb1 O2W 114.9(2) . . ?
O17 Rb1 O2W 92.8(4) 2_755 . ?
O1 Rb1 O15 99.30(14) . . ?
O17 Rb1 O15 161.9(2) 2_755 . ?
O2W Rb1 O15 69.3(4) . . ?
O1 Rb1 O1 81.17(11) . 2_755 ?
O17 Rb1 O1 65.7(2) 2_755 2_755 ?
O2W Rb1 O1 153.9(2) . 2_755 ?
O15 Rb1 O1 130.80(14) . 2_755 ?
O1 Rb1 O11 149.46(11) . 3_645 ?
O17 Rb1 O11 59.3(4) 2_755 3_645 ?
O2W Rb1 O11 68.83(16) . 3_645 ?
O15 Rb1 O11 109.67(14) . 3_645 ?
O1 Rb1 O11 86.91(10) 2_755 3_645 ?
O1 Rb1 O17 63.8(3) . . ?
O17 Rb1 O17 33.7(7) 2_755 . ?
O2W Rb1 O17 85.8(4) . . ?
O15 Rb1 O17 141.0(2) . . ?
O1 Rb1 O17 83.5(2) 2_755 . ?
O11 Rb1 O17 87.0(3) 3_645 . ?
O1 Rb1 O2 79.02(11) . . ?
O17 Rb1 O2 138.3(2) 2_755 . ?
O2W Rb1 O2 128.4(4) . . ?
O15 Rb1 O2 59.29(13) . . ?
O1 Rb1 O2 72.86(10) 2_755 . ?
O11 Rb1 O2 123.99(10) 3_645 . ?
O17 Rb1 O2 138.6(3) . . ?
O1 Rb1 C22 156.10(14) . 3_645 ?
O17 Rb1 C22 71.4(4) 2_755 3_645 ?
O2W Rb1 C22 53.10(16) . 3_645 ?
O15 Rb1 C22 94.87(16) . 3_645 ?
O1 Rb1 C22 103.84(12) 2_755 3_645 ?
O11 Rb1 C22 17.47(11) 3_645 3_645 ?
O17 Rb1 C22 93.2(3) . 3_645 ?
O2 Rb1 C22 124.87(12) . 3_645 ?
O1 Rb1 Rb1 47.42(7) . 2_755 ?
O17 Rb1 Rb1 51.2(3) 2_755 2_755 ?
O2W Rb1 Rb1 131.6(4) . 2_755 ?
O15 Rb1 Rb1 143.92(13) . 2_755 ?
O1 Rb1 Rb1 44.97(7) 2_755 2_755 ?
O11 Rb1 Rb1 105.88(7) 3_645 2_755 ?
O17 Rb1 Rb1 45.9(2) . 2_755 ?
O2 Rb1 Rb1 95.47(6) . 2_755 ?
C22 Rb1 Rb1 121.21(10) 3_645 2_755 ?
O1 C1 N1 126.0(7) . . ?
O1 C1 N2 125.0(5) . . ?
N1 C1 N2 109.0(5) . . ?
N1 C2 N3 114.7(6) . . ?
N1 C2 C3 104.0(4) . . ?
N3 C2 C3 105.3(5) . . ?
N1 C2 H2 110.8 . . ?
N3 C2 H2 110.8 . . ?
C3 C2 H2 110.8 . . ?
N4 C3 N2 113.4(4) . . ?
N4 C3 C2 102.8(5) . . ?
N2 C3 C2 104.0(6) . . ?
N4 C3 H3 112.0 . . ?
N2 C3 H3 112.0 . . ?
C2 C3 H3 112.0 . . ?
O8 C4 N4 127.4(7) . . ?
O8 C4 N3 125.3(7) . . ?
N4 C4 N3 107.3(4) . . ?
N2 C5 N5 113.0(4) . . ?
N2 C5 H5A 109.0 . . ?
N5 C5 H5A 109.0 . . ?
N2 C5 H5B 109.0 . . ?
N5 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N7 C6 N4 113.1(5) . . ?
N7 C6 H6A 109.0 . . ?
N4 C6 H6A 109.0 . . ?
N7 C6 H6B 109.0 . . ?
N4 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O2 C7 N6 126.8(5) . . ?
O2 C7 N5 125.2(4) . . ?
N6 C7 N5 108.0(4) . . ?
N5 C8 N7 115.8(5) . . ?
N5 C8 C9 103.9(4) . . ?
N7 C8 C9 103.9(4) . . ?
N5 C8 H8 110.9 . . ?
N7 C8 H8 110.9 . . ?
C9 C8 H8 110.9 . . ?
N8 C9 N6 115.9(5) . . ?
N8 C9 C8 103.5(4) . . ?
N6 C9 C8 102.1(4) . . ?
N8 C9 H9 111.6 . . ?
N6 C9 H9 111.6 . . ?
C8 C9 H9 111.6 . . ?
O9 C10 N7 125.9(5) . . ?
O9 C10 N8 124.1(5) . . ?
N7 C10 N8 110.0(4) . . ?
N6 C11 N9 112.7(4) . . ?
N6 C11 H11A 109.0 . . ?
N9 C11 H11A 109.0 . . ?
N6 C11 H11B 109.0 . . ?
N9 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N11 C12 N8 113.7(5) . . ?
N11 C12 H12A 108.8 . . ?
N8 C12 H12A 108.8 . . ?
N11 C12 H12B 108.8 . . ?
N8 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
O3 C13 N9 126.2(5) . . ?
O3 C13 N10 125.3(6) . . ?
N9 C13 N10 108.4(5) . . ?
N9 C14 N11 113.5(4) . . ?
N9 C14 C15 102.4(5) . . ?
N11 C14 C15 102.5(4) . . ?
N9 C14 H14 112.5 . . ?
N11 C14 H14 112.5 . . ?
C15 C14 H14 112.5 . . ?
N10 C15 N12 115.5(5) . . ?
N10 C15 C14 104.6(4) . . ?
N12 C15 C14 102.9(5) . . ?
N10 C15 H15 111.1 . . ?
N12 C15 H15 111.1 . . ?
C14 C15 H15 111.1 . . ?
O10 C16 N12 125.6(5) . . ?
O10 C16 N11 124.9(5) . . ?
N12 C16 N11 109.5(4) . . ?
N10 C17 N13 115.1(5) . . ?
N10 C17 H17A 108.5 . . ?
N13 C17 H17A 108.5 . . ?
N10 C17 H17B 108.5 . . ?
N13 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
N12 C18 N15 113.8(4) . . ?
N12 C18 H18A 108.8 . . ?
N15 C18 H18A 108.8 . . ?
N12 C18 H18B 108.8 . . ?
N15 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
O4 C19 N14 124.5(7) . . ?
O4 C19 N13 129.2(7) . . ?
N14 C19 N13 106.3(5) . . ?
N15 C20 N13 116.6(5) . . ?
N15 C20 C21 103.0(6) . . ?
N13 C20 C21 101.0(6) . . ?
N15 C20 H20 111.8 . . ?
N13 C20 H20 111.8 . . ?
C21 C20 H20 111.8 . . ?
N14 C21 N16 113.2(6) . . ?
N14 C21 C20 103.9(6) . . ?
N16 C21 C20 103.7(5) . . ?
N14 C21 H21 111.8 . . ?
N16 C21 H21 111.8 . . ?
C20 C21 H21 111.8 . . ?
O11 C22 N16 127.9(6) . . ?
O11 C22 N15 124.0(5) . . ?
N16 C22 N15 108.1(5) . . ?
O11 C22 Rb1 46.2(2) . 8_554 ?
N16 C22 Rb1 130.6(3) . 8_554 ?
N15 C22 Rb1 99.2(3) . 8_554 ?
N14 C23 N17 110.9(7) . . ?
N14 C23 H23A 109.5 . . ?
N17 C23 H23A 109.5 . . ?
N14 C23 H23B 109.5 . . ?
N17 C23 H23B 109.5 . . ?
H23A C23 H23B 108.0 . . ?
N19 C24 N16 111.6(5) . . ?
N19 C24 H24A 109.3 . . ?
N16 C24 H24A 109.3 . . ?
N19 C24 H24B 109.3 . . ?
N16 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
N18 C25 O5 127.8(15) . . ?
N18 C25 N17 107.5(9) . . ?
O5 C25 N17 123.3(15) . . ?
N19 C26 N17 115.7(7) . . ?
N19 C26 C27 109.6(10) . . ?
N17 C26 C27 104.2(8) . . ?
N19 C26 H26 109.0 . . ?
N17 C26 H26 109.0 . . ?
C27 C26 H26 109.0 . . ?
N18 C27 N20 114.4(8) . . ?
N18 C27 C26 101.4(10) . . ?
N20 C27 C26 100.1(7) . . ?
N18 C27 H27 113.2 . . ?
N20 C27 H27 113.2 . . ?
C26 C27 H27 113.2 . . ?
O12 C28 N19 130.1(7) . . ?
O12 C28 N20 118.8(11) . . ?
N19 C28 N20 111.1(9) . . ?
N21 C29 N18 113.9(8) . . ?
N21 C29 H29A 108.8 . . ?
N18 C29 H29A 108.8 . . ?
N21 C29 H29B 108.8 . . ?
N18 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N23 C30 N20 114.2(9) . . ?
N23 C30 H30A 108.7 . . ?
N20 C30 H30A 108.7 . . ?
N23 C30 H30B 108.7 . . ?
N20 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
O6 C31 N22 126.4(16) . . ?
O6 C31 N21 126.7(19) . . ?
N22 C31 N21 106.6(14) . . ?
N23 C32 C33 107.1(13) . . ?
N23 C32 N21 115.3(10) . . ?
C33 C32 N21 108.6(8) . . ?
N23 C32 H32 108.6 . . ?
C33 C32 H32 108.6 . . ?
N21 C32 H32 108.6 . . ?
N22 C33 C32 97.7(12) . . ?
N22 C33 N24 115.1(8) . . ?
C32 C33 N24 103.0(8) . . ?
N22 C33 H33 113.2 . . ?
C32 C33 H33 113.2 . . ?
N24 C33 H33 113.2 . . ?
O13 C34 N23 126.9(11) . . ?
O13 C34 N24 121.9(18) . . ?
N23 C34 N24 111.2(15) . . ?
N25 C35 N22 118.2(7) . . ?
N25 C35 H35A 107.8 . . ?
N22 C35 H35A 107.8 . . ?
N25 C35 H35B 107.8 . . ?
N22 C35 H35B 107.8 . . ?
H35A C35 H35B 107.1 . . ?
N24 C36 N27 114.4(9) . . ?
N24 C36 H36A 108.7 . . ?
N27 C36 H36A 108.7 . . ?
N24 C36 H36B 108.7 . . ?
N27 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
O7 C37 N26 126.5(7) . . ?
O7 C37 N25 120.3(10) . . ?
N26 C37 N25 113.1(8) . . ?
N27 C38 N25 111.2(8) . . ?
N27 C38 C39 107.6(9) . . ?
N25 C38 C39 101.8(6) . . ?
N27 C38 H38 111.9 . . ?
N25 C38 H38 111.9 . . ?
C39 C38 H38 111.9 . . ?
N28 C39 N26 112.1(5) . . ?
N28 C39 C38 102.2(6) . . ?
N26 C39 C38 107.4(8) . . ?
N28 C39 H39 111.6 . . ?
N26 C39 H39 111.6 . . ?
C38 C39 H39 111.6 . . ?
O14 C40 N27 126.3(10) . . ?
O14 C40 N28 125.7(14) . . ?
N27 C40 N28 107.8(8) . . ?
N26 C41 N1 112.9(4) . . ?
N26 C41 H41A 109.0 . . ?
N1 C41 H41A 109.0 . . ?
N26 C41 H41B 109.0 . . ?
N1 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
N3 C42 N28 111.2(6) . . ?
N3 C42 H42A 109.4 . . ?
N28 C42 H42A 109.4 . . ?
N3 C42 H42B 109.4 . . ?
N28 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C1 N1 C2 112.0(6) . . ?
C1 N1 C41 122.9(5) . . ?
C2 N1 C41 124.7(5) . . ?
C1 N2 C5 121.7(5) . . ?
C1 N2 C3 110.5(5) . . ?
C5 N2 C3 123.3(6) . . ?
C4 N3 C42 122.7(5) . . ?
C4 N3 C2 110.0(6) . . ?
C42 N3 C2 124.4(5) . . ?
C4 N4 C3 114.2(5) . . ?
C4 N4 C6 121.9(5) . . ?
C3 N4 C6 121.1(5) . . ?
C7 N5 C8 113.0(4) . . ?
C7 N5 C5 123.4(4) . . ?
C8 N5 C5 122.1(5) . . ?
C7 N6 C11 123.1(4) . . ?
C7 N6 C9 112.4(4) . . ?
C11 N6 C9 122.7(4) . . ?
C10 N7 C6 122.2(4) . . ?
C10 N7 C8 110.6(4) . . ?
C6 N7 C8 122.6(5) . . ?
C10 N8 C9 111.8(4) . . ?
C10 N8 C12 123.2(4) . . ?
C9 N8 C12 123.6(4) . . ?
C13 N9 C14 112.4(5) . . ?
C13 N9 C11 120.5(5) . . ?
C14 N9 C11 123.9(5) . . ?
C13 N10 C17 121.7(5) . . ?
C13 N10 C15 112.0(5) . . ?
C17 N10 C15 124.3(5) . . ?
C16 N11 C12 123.8(4) . . ?
C16 N11 C14 112.4(5) . . ?
C12 N11 C14 123.4(5) . . ?
C16 N12 C18 124.1(4) . . ?
C16 N12 C15 112.6(5) . . ?
C18 N12 C15 122.7(5) . . ?
C19 N13 C17 122.2(5) . . ?
C19 N13 C20 114.7(6) . . ?
C17 N13 C20 121.1(6) . . ?
C19 N14 C23 123.1(6) . . ?
C19 N14 C21 113.4(7) . . ?
C23 N14 C21 122.6(6) . . ?
C22 N15 C20 113.0(6) . . ?
C22 N15 C18 125.0(4) . . ?
C20 N15 C18 121.0(6) . . ?
C22 N16 C21 110.4(6) . . ?
C22 N16 C24 120.0(5) . . ?
C21 N16 C24 123.2(6) . . ?
C25 N17 C26 110.0(11) . . ?
C25 N17 C23 123.2(9) . . ?
C26 N17 C23 126.5(8) . . ?
C25 N18 C29 123.4(10) . . ?
C25 N18 C27 116.0(11) . . ?
C29 N18 C27 119.3(10) . . ?
C28 N19 C26 109.4(8) . . ?
C28 N19 C24 119.6(6) . . ?
C26 N19 C24 128.5(9) . . ?
C28 N20 C27 109.7(11) . . ?
C28 N20 C30 121.3(10) . . ?
C27 N20 C30 127.7(8) . . ?
C31 N21 C29 124.4(12) . . ?
C31 N21 C32 107.2(12) . . ?
C29 N21 C32 127.6(8) . . ?
C31 N22 C33 118.2(12) . . ?
C31 N22 C35 122.7(11) . . ?
C33 N22 C35 115.8(12) . . ?
C34 N23 C30 118.7(12) . . ?
C34 N23 C32 109.2(13) . . ?
C30 N23 C32 129.2(13) . . ?
C36 N24 C34 127.5(14) . . ?
C36 N24 C33 123.0(9) . . ?
C34 N24 C33 108.4(14) . . ?
C37 N25 C35 123.5(8) . . ?
C37 N25 C38 108.7(8) . . ?
C35 N25 C38 124.3(7) . . ?
C37 N26 C41 124.1(6) . . ?
C37 N26 C39 107.9(7) . . ?
C41 N26 C39 127.0(7) . . ?
C40 N27 C38 110.3(8) . . ?
C40 N27 C36 121.7(9) . . ?
C38 N27 C36 126.7(10) . . ?
C40 N28 C39 110.1(9) . . ?
C40 N28 C42 121.6(9) . . ?
C39 N28 C42 123.5(6) . . ?
C1 O1 Rb1 132.8(3) . . ?
C1 O1 Rb1 139.2(3) . 2_755 ?
Rb1 O1 Rb1 87.61(11) . 2_755 ?
C7 O2 Rb1 132.7(3) . . ?
C22 O11 Rb1 116.4(3) . 8_554 ?
C48 C43 O15 118.8(6) . . ?
C48 C43 C44 118.7(6) . . ?
O15 C43 C44 122.4(6) . . ?
C45 C44 C43 117.4(7) . . ?
C45 C44 H44 121.3 . . ?
C43 C44 H44 121.3 . . ?
C46 C45 C44 125.3(7) . . ?
C46 C45 H45 117.3 . . ?
C44 C45 H45 117.3 . . ?
C45 C46 C47 116.6(6) . . ?
C45 C46 O16 125.8(7) . . ?
C47 C46 O16 117.3(7) . . ?
C46 C47 C48 122.3(8) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 H47 118.8 . . ?
C43 C48 C47 119.5(7) . . ?
C43 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C43 O15 Rb1 129.3(4) . . ?
C43 O15 H15A 115.3 . . ?
Rb1 O15 H15A 115.3 . . ?
C46 O16 H16 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.077

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.013 -0.004 0.329 4056 979 ' '
_platon_squeeze_details          
;
;