# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_year                    ?
_journal_page_first              ?

_publ_requested_journal          'Chemical Communications'

loop_
_publ_author_name
'Polly Arnold'
'Mark Rodden'
'Claire Wilson'

_publ_contact_author_name        'Polly Arnold'
_publ_contact_author_address     
;
School of Chemistry
University of Nottingham
University Park
Nottingham
Nottingham
NG7 2RD
UNITED KINGDOM
;

_publ_contact_author_email       POLLY.ARNOLD@NOTTINGHAM.AC.UK

_publ_section_title              
;
Thermally stable potassium N-heterocyclic carbene
complexes with alkoxide ligands, and a polymeric crystal structure with
distorted, bridging carbenes
;

data_komepr
_database_code_depnum_ccdc_archive 'CCDC 258267'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H144 K8 N16 O93'
_chemical_formula_weight         1834.96

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   10.675(3)
_cell_length_b                   13.281(3)
_cell_length_c                   19.726(5)
_cell_angle_alpha                101.281(4)
_cell_angle_beta                 97.104(4)
_cell_angle_gamma                102.741(4)
_cell_volume                     2634.1(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4856
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      25.55

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
crystals were grown by slow evaporation of a saturated thf solution at rt
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            22707
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.59
_reflns_number_total             20405
_reflns_number_gt                15243
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'

_refine_special_details          
;
Disorder in some of the iPr Me groups and CH, CH
carben group, C29, C291, C32 and C321, and C58, C581,
each modelled over 2 sites with competitively refined partial occupancy;
0.3/0.7, 0.6/04 and 0.6/0.4 respectively. Some geometric restraints applied

;

_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^)+(0.0695P)^2^+0.0982P] 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   0.25(3)
_refine_ls_number_reflns         20405
_refine_ls_number_parameters     1051
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1420
_refine_ls_wR_factor_gt          0.1293
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_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
K1 K 0.24567(9) 0.01058(7) -0.34129(5) 0.0315(2) Uani 1 1 d . . .
K2 K 0.13875(8) -0.18647(7) -0.24286(5) 0.0305(2) Uani 1 1 d . . .
K3 K 0.26866(8) 0.11029(7) -0.14863(5) 0.0301(2) Uani 1 1 d . . .
K4 K 0.49635(8) -0.04389(7) -0.21395(5) 0.0324(2) Uani 1 1 d . . .
K5 K 0.39831(8) 0.67917(7) 0.09344(5) 0.0302(2) Uani 1 1 d . . .
K6 K 0.30498(9) 0.48625(7) 0.20916(5) 0.0313(2) Uani 1 1 d . . .
K7 K 0.42405(9) 0.77851(7) 0.28232(5) 0.0354(2) Uani 1 1 d . . .
K8 K 0.64706(8) 0.62027(7) 0.21838(5) 0.0302(2) Uani 1 1 d . . .
O1 O 0.0814(3) -0.0080(2) -0.25109(15) 0.0325(7) Uani 1 1 d . . .
O2 O 0.3180(3) -0.1674(2) -0.31944(15) 0.0325(7) Uani 1 1 d . . .
O3 O 0.4343(3) 0.1293(2) -0.23812(15) 0.0328(7) Uani 1 1 d . . .
O4 O 0.3139(3) -0.0703(2) -0.12997(14) 0.0310(7) Uani 1 1 d . . .
O5 O 0.5886(3) 0.8008(2) 0.20011(15) 0.0327(7) Uani 1 1 d . . .
O6 O 0.2299(3) 0.6541(2) 0.18162(16) 0.0353(7) Uani 1 1 d . . .
O7 O 0.4574(3) 0.5051(2) 0.11486(15) 0.0322(7) Uani 1 1 d . . .
O8 O 0.4823(3) 0.6075(2) 0.31151(14) 0.0352(7) Uani 1 1 d . . .
O100 O 0.0703(4) -0.0517(3) -0.48067(19) 0.0629(10) Uani 1 1 d . . .
N11 N -0.1268(3) -0.0596(3) -0.16814(17) 0.0282(8) Uani 1 1 d . . .
N12 N -0.2289(3) -0.2016(3) -0.14367(18) 0.0312(8) Uani 1 1 d . . .
N21 N 0.1557(4) -0.3860(3) -0.4032(2) 0.0388(9) Uani 1 1 d . B .
N22 N -0.0486(4) -0.4278(3) -0.4023(2) 0.0486(11) Uani 1 1 d . B .
N31 N 0.4138(4) 0.2848(3) -0.3304(2) 0.0581(12) Uani 1 1 d D . .
N32 N 0.2352(4) 0.2825(3) -0.3939(2) 0.0526(11) Uani 1 1 d D . .
N41 N 0.3546(3) -0.2670(3) -0.09670(18) 0.0322(8) Uani 1 1 d . B .
N42 N 0.2165(4) -0.4167(3) -0.11448(19) 0.0371(9) Uani 1 1 d . . .
N51 N 0.6862(4) 1.0058(3) 0.31387(19) 0.0377(9) Uani 1 1 d . E .
N52 N 0.6537(4) 1.0214(3) 0.41921(19) 0.0435(10) Uani 1 1 d . E .
N61 N 0.0176(3) 0.6081(3) 0.26282(18) 0.0364(9) Uani 1 1 d . . .
N62 N -0.0905(4) 0.4595(3) 0.2770(2) 0.0381(9) Uani 1 1 d . . .
N71 N 0.2497(3) 0.3364(3) 0.01065(18) 0.0313(8) Uani 1 1 d . B .
N72 N 0.0771(3) 0.2197(3) 0.01284(18) 0.0338(8) Uani 1 1 d . B .
N81 N 0.4127(4) 0.4142(3) 0.3755(2) 0.0452(10) Uani 1 1 d . B .
N82 N 0.3470(4) 0.2620(3) 0.3045(2) 0.0467(10) Uani 1 1 d . B .
C10 C -0.3315(5) -0.2938(4) -0.1424(3) 0.0473(12) Uani 1 1 d . . .
H10A H -0.4173 -0.2766 -0.1536 0.057 Uiso 1 1 calc R . .
C11 C -0.2508(4) -0.1205(4) -0.1728(2) 0.0324(10) Uani 1 1 d . . .
C12 C -0.0328(4) -0.1010(3) -0.1377(2) 0.0315(9) Uani 1 1 d . . .
H12 H 0.0589 -0.0719 -0.1291 0.038 Uiso 1 1 calc R . .
C13 C -0.0969(4) -0.1915(4) -0.1224(2) 0.0338(10) Uani 1 1 d . . .
H13A H -0.0590 -0.2388 -0.1014 0.041 Uiso 1 1 calc R . .
C14 C -0.0977(4) 0.0333(4) -0.1978(2) 0.0363(10) Uani 1 1 d . . .
H14A H -0.0367 0.0923 -0.1621 0.044 Uiso 1 1 calc R . .
H14B H -0.1793 0.0552 -0.2090 0.044 Uiso 1 1 calc R . .
C15 C -0.0367(4) 0.0139(3) -0.2652(2) 0.0330(10) Uani 1 1 d . . .
C16 C -0.0230(5) 0.1154(4) -0.2935(3) 0.0536(14) Uani 1 1 d . . .
H16A H -0.0929 0.1491 -0.2816 0.080 Uiso 1 1 calc R . .
H16B H -0.0294 0.0970 -0.3446 0.080 Uiso 1 1 calc R . .
H16C H 0.0618 0.1646 -0.2722 0.080 Uiso 1 1 calc R . .
C17 C -0.1319(5) -0.0803(5) -0.3207(3) 0.0559(15) Uani 1 1 d . . .
H17A H -0.2190 -0.0921 -0.3080 0.084 Uiso 1 1 calc R . .
H17B H -0.1005 -0.1446 -0.3218 0.084 Uiso 1 1 calc R . .
H17C H -0.1360 -0.0637 -0.3670 0.084 Uiso 1 1 calc R . .
C18 C -0.3227(6) -0.3187(5) -0.0704(3) 0.0706(18) Uani 1 1 d . . .
H18A H -0.3279 -0.2567 -0.0355 0.106 Uiso 1 1 calc R . .
H18B H -0.2395 -0.3362 -0.0581 0.106 Uiso 1 1 calc R . .
H18C H -0.3949 -0.3791 -0.0709 0.106 Uiso 1 1 calc R . .
C19 C -0.3275(6) -0.3878(4) -0.1987(4) 0.0737(19) Uani 1 1 d . . .
H19A H -0.3335 -0.3688 -0.2443 0.111 Uiso 1 1 calc R . .
H19B H -0.4010 -0.4477 -0.2000 0.111 Uiso 1 1 calc R . .
H19C H -0.2454 -0.4077 -0.1881 0.111 Uiso 1 1 calc R . .
C20 C -0.1752(5) -0.4488(5) -0.3772(3) 0.0611(15) Uani 1 1 d D . .
H20A H -0.1424 -0.3982 -0.3304 0.073 Uiso 1 1 calc R A 1
C21 C 0.0697(5) -0.3904(4) -0.3577(2) 0.0416(11) Uani 1 1 d . . .
C22 C 0.0943(5) -0.4189(4) -0.4726(3) 0.0470(12) Uani 1 1 d . . .
H22A H 0.1348 -0.4221 -0.5129 0.056 Uiso 1 1 calc R B .
C23 C -0.0356(5) -0.4456(4) -0.4715(3) 0.0503(13) Uani 1 1 d . B .
H23A H -0.1040 -0.4716 -0.5110 0.060 Uiso 1 1 calc R . .
C24 C 0.2970(4) -0.3491(4) -0.3798(2) 0.0396(11) Uani 1 1 d . . .
H24A H 0.3396 -0.3906 -0.4128 0.048 Uiso 1 1 calc R B .
H24B H 0.3184 -0.3645 -0.3332 0.048 Uiso 1 1 calc R . .
C25 C 0.3565(4) -0.2283(4) -0.3741(2) 0.0340(10) Uani 1 1 d . . .
C26 C 0.3161(5) -0.2007(4) -0.4440(2) 0.0459(12) Uani 1 1 d . . .
H26A H 0.3534 -0.1251 -0.4404 0.069 Uiso 1 1 calc R B .
H26B H 0.2208 -0.2163 -0.4551 0.069 Uiso 1 1 calc R . .
H26C H 0.3483 -0.2430 -0.4813 0.069 Uiso 1 1 calc R . .
C27 C 0.5054(5) -0.2136(5) -0.3608(3) 0.0510(13) Uani 1 1 d . . .
H27A H 0.5302 -0.2585 -0.3999 0.076 Uiso 1 1 calc R B .
H27B H 0.5317 -0.2338 -0.3171 0.076 Uiso 1 1 calc R . .
H27C H 0.5490 -0.1391 -0.3571 0.061 Uiso 1 1 calc R . .
C28 C -0.2606(6) -0.3870(6) -0.4039(4) 0.0770(19) Uani 1 1 d . B .
H28A H -0.2151 -0.3115 -0.3908 0.115 Uiso 1 1 calc R . .
H28B H -0.3403 -0.3980 -0.3835 0.115 Uiso 1 1 calc R . .
H28C H -0.2833 -0.4104 -0.4551 0.115 Uiso 1 1 calc R . .
C29 C -0.198(3) -0.5471(14) -0.3485(14) 0.093(7) Uiso 0.30 1 d PD B 1
H29A H -0.1532 -0.5294 -0.2996 0.139 Uiso 0.30 1 calc PR B 1
H29B H -0.1627 -0.6006 -0.3764 0.139 Uiso 0.30 1 calc PR B 1
H29C H -0.2913 -0.5753 -0.3509 0.139 Uiso 0.30 1 calc PR B 1
C291 C -0.2451(9) -0.5668(6) -0.4019(5) 0.075(3) Uiso 0.70 1 d PD B 2
H29D H -0.2882 -0.5818 -0.4509 0.112 Uiso 0.70 1 calc PR B 2
H29E H -0.3103 -0.5849 -0.3725 0.112 Uiso 0.70 1 calc PR B 2
H29F H -0.1813 -0.6093 -0.3981 0.112 Uiso 0.70 1 calc PR B 2
C30 C 0.1219(5) 0.2491(4) -0.4494(3) 0.0530(13) Uani 1 1 d . C .
H30A H 0.0918 0.1701 -0.4592 0.064 Uiso 1 1 calc R . .
C31 C 0.3173(5) 0.2184(4) -0.3815(2) 0.0443(12) Uani 1 1 d . . .
C32 C 0.3772(9) 0.3829(7) -0.3038(5) 0.054(2) Uiso 0.60 1 d PD C 1
H32B H 0.4248 0.4384 -0.2651 0.065 Uiso 0.60 1 calc PR C 1
C33 C 0.2629(10) 0.3811(7) -0.3440(5) 0.058(3) Uiso 0.60 1 d PD C 1
H33A H 0.2138 0.4329 -0.3398 0.069 Uiso 0.60 1 calc PR C 1
C321 C 0.4263(14) 0.3922(8) -0.3309(7) 0.052(3) Uiso 0.40 1 d PD C 2
H32A H 0.4981 0.4518 -0.3113 0.062 Uiso 0.40 1 calc PR C 2
C331 C 0.3116(13) 0.3877(8) -0.3658(7) 0.052(4) Uiso 0.40 1 d PD C 2
H33B H 0.2827 0.4487 -0.3717 0.063 Uiso 0.40 1 calc PR C 2
C34 C 0.5296(5) 0.2560(5) -0.3015(3) 0.0531(14) Uani 1 1 d . C .
H34A H 0.6056 0.3172 -0.2955 0.064 Uiso 1 1 calc R . .
H34B H 0.5435 0.1968 -0.3365 0.064 Uiso 1 1 calc R . .
C35 C 0.5279(4) 0.2231(3) -0.2315(2) 0.0352(10) Uani 1 1 d . . .
C36 C 0.6660(5) 0.2086(5) -0.2116(3) 0.0556(14) Uani 1 1 d . . .
H38A H 0.6743 0.1894 -0.1660 0.083 Uiso 1 1 calc R . .
H38B H 0.7307 0.2751 -0.2086 0.083 Uiso 1 1 calc R . .
H38C H 0.6809 0.1521 -0.2474 0.083 Uiso 1 1 calc R . .
C37 C 0.5096(6) 0.3115(4) -0.1744(3) 0.0623(16) Uani 1 1 d . . .
H37A H 0.5092 0.2884 -0.1302 0.093 Uiso 1 1 calc R . .
H37B H 0.4265 0.3282 -0.1882 0.093 Uiso 1 1 calc R . .
H37C H 0.5812 0.3749 -0.1682 0.075 Uiso 1 1 calc R . .
C38 C 0.0111(6) 0.2938(5) -0.4270(4) 0.0757(19) Uani 1 1 d . . .
H38D H 0.0376 0.3714 -0.4176 0.114 Uiso 1 1 calc R C .
H38E H -0.0107 0.2719 -0.3844 0.114 Uiso 1 1 calc R . .
H38F H -0.0653 0.2670 -0.4646 0.114 Uiso 1 1 calc R . .
C39 C 0.1537(7) 0.2781(6) -0.5167(3) 0.080(2) Uani 1 1 d . . .
H39A H 0.2256 0.2486 -0.5305 0.119 Uiso 1 1 calc R C .
H39B H 0.1793 0.3555 -0.5094 0.119 Uiso 1 1 calc R . .
H39C H 0.0767 0.2490 -0.5538 0.119 Uiso 1 1 calc R . .
C40 C 0.1232(5) -0.5069(4) -0.1025(3) 0.0462(12) Uani 1 1 d D . .
H40A H 0.1483 -0.5110 -0.0527 0.055 Uiso 1 1 calc R . .
C41 C 0.2934(4) -0.3370(3) -0.0613(2) 0.0355(10) Uani 1 1 d . . .
C42 C 0.3149(4) -0.3027(4) -0.1693(2) 0.0352(10) Uani 1 1 d . . .
H42A H 0.3437 -0.2672 -0.2041 0.042 Uiso 1 1 calc R B .
C43 C 0.2285(5) -0.3963(4) -0.1802(2) 0.0376(11) Uani 1 1 d . . .
H43A H 0.1839 -0.4405 -0.2243 0.045 Uiso 1 1 calc R . .
C44 C 0.4376(4) -0.1616(3) -0.0628(2) 0.0335(10) Uani 1 1 d . . .
H44A H 0.5124 -0.1467 -0.0875 0.040 Uiso 1 1 calc R B .
H44B H 0.4726 -0.1610 -0.0138 0.040 Uiso 1 1 calc R . .
C45 C 0.3658(4) -0.0728(3) -0.0622(2) 0.0314(9) Uani 1 1 d . . .
C46 C 0.2587(5) -0.0877(4) -0.0169(2) 0.0403(11) Uani 1 1 d . . .
H46A H 0.2978 -0.0884 0.0306 0.060 Uiso 1 1 calc R B .
H46B H 0.1939 -0.1550 -0.0377 0.060 Uiso 1 1 calc R . .
H46C H 0.2162 -0.0291 -0.0146 0.060 Uiso 1 1 calc R . .
C47 C 0.4683(5) 0.0333(4) -0.0270(3) 0.0434(12) Uani 1 1 d . . .
H47A H 0.4613 0.0539 0.0226 0.065 Uiso 1 1 calc R B .
H47B H 0.4523 0.0888 -0.0507 0.065 Uiso 1 1 calc R . .
H47C H 0.5561 0.0242 -0.0307 0.065 Uiso 1 1 calc R . .
C48 C -0.0137(5) -0.4888(5) -0.1105(4) 0.0743(18) Uani 1 1 d D . .
H48A H -0.0122 -0.4207 -0.0800 0.111 Uiso 1 1 calc R . .
H48B H -0.0736 -0.5461 -0.0972 0.111 Uiso 1 1 calc R . .
H48C H -0.0432 -0.4882 -0.1594 0.111 Uiso 1 1 calc R . .
C49 C 0.1264(6) -0.6109(4) -0.1489(3) 0.0640(16) Uani 1 1 d . . .
H49A H 0.2157 -0.6195 -0.1431 0.096 Uiso 1 1 calc R . .
H49B H 0.0970 -0.6113 -0.1981 0.096 Uiso 1 1 calc R . .
H49C H 0.0687 -0.6695 -0.1358 0.096 Uiso 1 1 calc R . .
C50 C 0.5870(6) 1.0304(5) 0.4800(3) 0.0603(16) Uani 1 1 d D . .
H50A H 0.4953 0.9854 0.4670 0.072 Uiso 1 1 calc R D 1
C51 C 0.5869(5) 0.9971(4) 0.3513(2) 0.0407(11) Uani 1 1 d . . .
C52 C 0.8065(5) 1.0357(5) 0.3564(3) 0.0583(15) Uani 1 1 d . . .
H52A H 0.8887 1.0479 0.3415 0.070 Uiso 1 1 calc R E .
C53 C 0.7867(5) 1.0445(5) 0.4224(3) 0.0570(15) Uani 1 1 d . E .
H53A H 0.8514 1.0630 0.4634 0.068 Uiso 1 1 calc R . .
C54 C 0.6653(5) 0.9934(4) 0.2371(2) 0.0399(11) Uani 1 1 d . . .
H54A H 0.7285 1.0522 0.2262 0.048 Uiso 1 1 calc R E .
H54B H 0.5769 1.0015 0.2219 0.048 Uiso 1 1 calc R . .
C55 C 0.6783(4) 0.8878(3) 0.1923(2) 0.0316(9) Uani 1 1 d . E .
C56 C 0.8178(4) 0.8764(4) 0.2089(3) 0.0543(14) Uani 1 1 d . . .
H56A H 0.8361 0.8701 0.2576 0.081 Uiso 1 1 calc R E .
H56B H 0.8793 0.9390 0.2024 0.081 Uiso 1 1 calc R . .
H56C H 0.8271 0.8128 0.1772 0.081 Uiso 1 1 calc R . .
C57 C 0.6550(5) 0.8995(4) 0.1154(3) 0.0518(13) Uani 1 1 d . . .
H57A H 0.5661 0.9065 0.1030 0.078 Uiso 1 1 calc R E .
H57B H 0.6667 0.8366 0.0839 0.078 Uiso 1 1 calc R . .
H57C H 0.7176 0.9627 0.1105 0.062 Uiso 1 1 calc R . .
C58 C 0.5887(11) 1.1484(6) 0.5026(5) 0.068(3) Uiso 0.60 1 d PD E 1
H58A H 0.6792 1.1910 0.5163 0.101 Uiso 0.60 1 calc PR E 1
H58B H 0.5430 1.1590 0.5425 0.101 Uiso 0.60 1 calc PR E 1
H58C H 0.5452 1.1703 0.4633 0.101 Uiso 0.60 1 calc PR E 1
C581 C 0.5103(14) 1.1122(10) 0.4921(8) 0.058(4) Uiso 0.40 1 d PD E 2
H58D H 0.4168 1.0773 0.4796 0.087 Uiso 0.40 1 calc PR E 2
H58E H 0.5327 1.1630 0.4628 0.087 Uiso 0.40 1 calc PR E 2
H58F H 0.5311 1.1496 0.5416 0.087 Uiso 0.40 1 calc PR E 2
C59 C 0.6589(7) 1.0036(5) 0.5414(3) 0.077(2) Uani 1 1 d . E .
H59A H 0.6728 0.9326 0.5271 0.116 Uiso 1 1 calc R . .
H59B H 0.6075 1.0052 0.5793 0.116 Uiso 1 1 calc R . .
H59C H 0.7433 1.0556 0.5579 0.116 Uiso 1 1 calc R . .
C60 C -0.1950(5) 0.3621(4) 0.2664(3) 0.0474(12) Uani 1 1 d . . .
H60A H -0.2797 0.3823 0.2596 0.057 Uiso 1 1 calc R . .
C61 C -0.1071(4) 0.5430(4) 0.2484(2) 0.0370(10) Uani 1 1 d . . .
C62 C 0.1063(5) 0.5641(4) 0.2982(2) 0.0430(12) Uani 1 1 d . . .
H62A H 0.1971 0.5944 0.3137 0.052 Uiso 1 1 calc R . .
C63 C 0.0380(5) 0.4714(4) 0.3057(3) 0.0457(12) Uani 1 1 d . . .
H63A H 0.0717 0.4223 0.3269 0.055 Uiso 1 1 calc R . .
C64 C 0.0556(5) 0.7028(4) 0.2370(3) 0.0387(11) Uani 1 1 d . E .
H64A H 0.1191 0.7576 0.2744 0.046 Uiso 1 1 calc R . .
H64B H -0.0222 0.7301 0.2271 0.046 Uiso 1 1 calc R . .
C65 C 0.1173(4) 0.6867(4) 0.1695(2) 0.0368(10) Uani 1 1 d . . .
C66 C 0.0170(5) 0.6073(4) 0.1096(3) 0.0478(13) Uani 1 1 d . E .
H66A H -0.0031 0.5376 0.1211 0.072 Uiso 1 1 calc R . .
H66B H 0.0529 0.6017 0.0661 0.072 Uiso 1 1 calc R . .
H66C H -0.0629 0.6318 0.1035 0.072 Uiso 1 1 calc R . .
C67 C 0.1470(6) 0.7957(5) 0.1508(4) 0.0630(16) Uani 1 1 d . E .
H67A H 0.1860 0.7907 0.1082 0.094 Uiso 1 1 calc R . .
H67B H 0.2080 0.8479 0.1896 0.094 Uiso 1 1 calc R . .
H67C H 0.0659 0.8180 0.1426 0.094 Uiso 1 1 calc R . .
C68 C -0.1918(6) 0.3140(5) 0.3296(3) 0.0712(18) Uani 1 1 d . . .
H68A H -0.1915 0.3678 0.3715 0.107 Uiso 1 1 calc R . .
H68B H -0.1129 0.2882 0.3359 0.107 Uiso 1 1 calc R . .
H68C H -0.2690 0.2547 0.3225 0.107 Uiso 1 1 calc R . .
C69 C -0.1921(6) 0.2826(4) 0.1990(3) 0.0626(16) Uani 1 1 d . . .
H69A H -0.1940 0.3172 0.1594 0.094 Uiso 1 1 calc R . .
H69B H -0.2683 0.2219 0.1898 0.094 Uiso 1 1 calc R . .
H69C H -0.1123 0.2579 0.2046 0.094 Uiso 1 1 calc R . .
C70 C -0.0148(5) 0.1155(4) 0.0054(3) 0.0457(13) Uani 1 1 d . . .
H70A H 0.0051 0.0644 -0.0337 0.055 Uiso 1 1 calc R . .
C71 C 0.1920(4) 0.2314(3) -0.0138(2) 0.0311(9) Uani 1 1 d . . .
C72 C 0.1759(4) 0.3888(3) 0.0500(2) 0.0327(10) Uani 1 1 d . . .
H72A H 0.1970 0.4624 0.0715 0.039 Uiso 1 1 calc R B .
C73 C 0.0665(4) 0.3148(4) 0.0520(2) 0.0358(10) Uani 1 1 d . B .
H73A H -0.0031 0.3262 0.0757 0.043 Uiso 1 1 calc R . .
C74 C 0.3798(4) 0.3859(4) 0.0011(2) 0.0362(10) Uani 1 1 d . . .
H74A H 0.3759 0.4482 -0.0188 0.043 Uiso 1 1 calc R B .
H74B H 0.4084 0.3349 -0.0335 0.043 Uiso 1 1 calc R . .
C75 C 0.4832(4) 0.4223(3) 0.0693(2) 0.0316(9) Uani 1 1 d . . .
C76 C 0.4807(5) 0.3272(4) 0.1041(3) 0.0468(13) Uani 1 1 d . . .
H76A H 0.4369 0.2611 0.0696 0.070 Uiso 1 1 calc R B .
H76B H 0.4334 0.3348 0.1436 0.070 Uiso 1 1 calc R . .
H76C H 0.5703 0.3256 0.1212 0.070 Uiso 1 1 calc R . .
C77 C 0.6173(5) 0.4551(5) 0.0471(3) 0.0556(15) Uani 1 1 d . . .
H77A H 0.6154 0.4127 0.0002 0.083 Uiso 1 1 calc R B .
H77B H 0.6848 0.4430 0.0808 0.083 Uiso 1 1 calc R . .
H77C H 0.6367 0.5305 0.0464 0.083 Uiso 1 1 calc R . .
C78 C -0.1548(5) 0.1195(5) -0.0144(3) 0.0628(16) Uani 1 1 d . . .
H78A H -0.1643 0.1463 -0.0571 0.094 Uiso 1 1 calc R . .
H78B H -0.1784 0.1668 0.0239 0.094 Uiso 1 1 calc R . .
H78C H -0.2122 0.0481 -0.0227 0.094 Uiso 1 1 calc R . .
C79 C 0.0083(6) 0.0761(4) 0.0711(3) 0.0586(15) Uani 1 1 d . . .
H79A H 0.0998 0.0743 0.0812 0.088 Uiso 1 1 calc R . .
H79B H -0.0479 0.0045 0.0645 0.088 Uiso 1 1 calc R . .
H79C H -0.0121 0.1238 0.1104 0.088 Uiso 1 1 calc R . .
C80 C 0.2722(5) 0.1746(4) 0.2468(3) 0.0548(14) Uani 1 1 d . . .
H80A H 0.2262 0.2056 0.2120 0.066 Uiso 1 1 calc R . .
C81 C 0.3271(5) 0.3611(4) 0.3160(3) 0.0429(12) Uani 1 1 d . . .
C82 C 0.4822(6) 0.3491(5) 0.3997(3) 0.0720(19) Uani 1 1 d . . .
H82A H 0.5476 0.3685 0.4405 0.086 Uiso 1 1 calc R B .
C83 C 0.4412(6) 0.2529(5) 0.3554(4) 0.0693(18) Uani 1 1 d . B .
H83A H 0.4712 0.1915 0.3587 0.083 Uiso 1 1 calc R . .
C84 C 0.4334(5) 0.5265(4) 0.4082(2) 0.0442(12) Uani 1 1 d . . .
H84A H 0.4646 0.5375 0.4592 0.053 Uiso 1 1 calc R B .
H84B H 0.3484 0.5450 0.4026 0.053 Uiso 1 1 calc R . .
C85 C 0.5322(4) 0.6043(4) 0.3787(2) 0.0364(10) Uani 1 1 d . B .
C86 C 0.5570(6) 0.7154(4) 0.4290(2) 0.0539(14) Uani 1 1 d . . .
H86C H 0.5276 0.7643 0.4031 0.065 Uiso 1 1 calc R B .
H86A H 0.6505 0.7426 0.4478 0.065 Uiso 1 1 calc R . .
H86B H 0.5086 0.7094 0.4677 0.065 Uiso 1 1 calc R . .
C87 C 0.6611(5) 0.5709(5) 0.3809(3) 0.0524(14) Uani 1 1 d . . .
H87A H 0.7228 0.6189 0.3614 0.079 Uiso 1 1 calc R B .
H87B H 0.6451 0.4982 0.3531 0.079 Uiso 1 1 calc R . .
H87C H 0.6977 0.5744 0.4296 0.063 Uiso 1 1 calc R . .
C88 C 0.1665(6) 0.1011(5) 0.2750(4) 0.092(2) Uani 1 1 d . . .
H88A H 0.1113 0.1428 0.2974 0.138 Uiso 1 1 calc R . .
H88B H 0.2088 0.0696 0.3094 0.138 Uiso 1 1 calc R . .
H88C H 0.1126 0.0447 0.2359 0.138 Uiso 1 1 calc R . .
C89 C 0.3569(6) 0.1130(5) 0.2091(4) 0.0726(18) Uani 1 1 d . . .
H89A H 0.4201 0.1610 0.1905 0.109 Uiso 1 1 calc R . .
H89B H 0.3019 0.0566 0.1704 0.109 Uiso 1 1 calc R . .
H89C H 0.4033 0.0816 0.2421 0.109 Uiso 1 1 calc R . .
C101 C 0.1367(7) -0.0191(5) -0.5332(3) 0.0688(17) Uani 1 1 d . . .
H10B H 0.2282 0.0194 -0.5127 0.083 Uiso 1 1 calc R . .
H10C H 0.0940 0.0289 -0.5548 0.083 Uiso 1 1 calc R . .
C102 C 0.1330(8) -0.1136(6) -0.5859(3) 0.087(2) Uani 1 1 d . . .
H10D H 0.2055 -0.1455 -0.5732 0.104 Uiso 1 1 calc R . .
H10E H 0.1366 -0.0978 -0.6328 0.104 Uiso 1 1 calc R . .
C103 C 0.0015(8) -0.1855(5) -0.5841(3) 0.085(2) Uani 1 1 d . . .
H10F H -0.0675 -0.1775 -0.6195 0.102 Uiso 1 1 calc R . .
H10G H 0.0051 -0.2608 -0.5934 0.102 Uiso 1 1 calc R . .
C104 C -0.0241(6) -0.1502(5) -0.5118(3) 0.0654(16) Uani 1 1 d . . .
H10H H -0.1136 -0.1402 -0.5136 0.078 Uiso 1 1 calc R . .
H10I H -0.0149 -0.2036 -0.4842 0.078 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
K1 0.0320(5) 0.0328(5) 0.0314(5) 0.0082(4) 0.0062(4) 0.0103(4)
K2 0.0284(5) 0.0317(5) 0.0325(5) 0.0070(4) 0.0056(4) 0.0099(4)
K3 0.0267(5) 0.0313(5) 0.0314(5) 0.0051(4) 0.0059(4) 0.0069(4)
K4 0.0260(5) 0.0361(6) 0.0381(5) 0.0133(4) 0.0055(4) 0.0102(4)
K5 0.0291(5) 0.0328(5) 0.0267(5) 0.0069(4) 0.0018(4) 0.0055(4)
K6 0.0306(5) 0.0347(5) 0.0294(5) 0.0078(4) 0.0059(4) 0.0087(4)
K7 0.0302(5) 0.0375(6) 0.0353(5) 0.0047(4) 0.0073(4) 0.0042(4)
K8 0.0240(5) 0.0370(5) 0.0295(5) 0.0066(4) 0.0044(4) 0.0083(4)
O1 0.0255(16) 0.0365(18) 0.0361(17) 0.0085(14) 0.0041(13) 0.0098(13)
O2 0.0309(16) 0.0297(16) 0.0380(18) 0.0057(14) 0.0085(13) 0.0104(13)
O3 0.0304(17) 0.0271(17) 0.0410(18) 0.0108(14) 0.0067(14) 0.0041(13)
O4 0.0332(16) 0.0337(17) 0.0238(15) 0.0068(13) 0.0005(12) 0.0061(13)
O5 0.0283(16) 0.0348(18) 0.0350(17) 0.0096(14) 0.0076(13) 0.0052(14)
O6 0.0294(17) 0.0387(18) 0.0427(19) 0.0131(15) 0.0115(14) 0.0124(14)
O7 0.0323(17) 0.0338(18) 0.0293(17) 0.0033(14) 0.0060(13) 0.0090(14)
O8 0.0329(17) 0.0429(19) 0.0262(16) 0.0055(14) 0.0003(13) 0.0070(15)
O100 0.077(3) 0.063(3) 0.041(2) 0.0001(19) 0.0049(19) 0.015(2)
N11 0.0280(19) 0.0303(19) 0.0316(19) 0.0105(15) 0.0108(15) 0.0121(15)
N12 0.0272(19) 0.035(2) 0.034(2) 0.0127(16) 0.0072(15) 0.0091(16)
N21 0.045(2) 0.037(2) 0.034(2) 0.0057(17) 0.0043(17) 0.0118(18)
N22 0.050(3) 0.057(3) 0.036(2) 0.013(2) -0.0023(19) 0.013(2)
N31 0.062(3) 0.038(2) 0.066(3) 0.022(2) -0.015(2) -0.001(2)
N32 0.065(3) 0.032(2) 0.053(3) 0.010(2) -0.014(2) 0.011(2)
N41 0.031(2) 0.035(2) 0.0293(19) 0.0066(16) -0.0001(15) 0.0109(16)
N42 0.046(2) 0.033(2) 0.031(2) 0.0069(16) -0.0046(17) 0.0139(18)
N51 0.041(2) 0.032(2) 0.037(2) 0.0074(17) 0.0042(17) 0.0046(17)
N52 0.050(3) 0.043(2) 0.033(2) 0.0050(18) 0.0048(18) 0.0063(19)
N61 0.032(2) 0.049(2) 0.033(2) 0.0090(18) 0.0108(16) 0.0169(18)
N62 0.034(2) 0.045(2) 0.046(2) 0.0203(19) 0.0151(17) 0.0176(18)
N71 0.0270(19) 0.037(2) 0.0279(19) 0.0047(16) 0.0042(14) 0.0069(16)
N72 0.0267(18) 0.036(2) 0.033(2) -0.0007(16) 0.0081(15) 0.0024(15)
N81 0.040(2) 0.052(3) 0.050(3) 0.028(2) 0.0041(19) 0.012(2)
N82 0.035(2) 0.047(3) 0.063(3) 0.030(2) 0.001(2) 0.0078(19)
C10 0.031(3) 0.052(3) 0.064(3) 0.022(3) 0.015(2) 0.010(2)
C11 0.030(2) 0.044(3) 0.025(2) 0.0050(19) 0.0084(17) 0.014(2)
C12 0.026(2) 0.038(2) 0.030(2) 0.0038(18) 0.0015(17) 0.0121(19)
C13 0.027(2) 0.038(3) 0.037(2) 0.008(2) 0.0029(18) 0.0104(19)
C14 0.036(3) 0.037(3) 0.044(3) 0.016(2) 0.015(2) 0.018(2)
C15 0.027(2) 0.039(3) 0.036(2) 0.014(2) 0.0053(18) 0.0115(19)
C16 0.052(3) 0.058(3) 0.076(4) 0.041(3) 0.030(3) 0.031(3)
C17 0.041(3) 0.078(4) 0.034(3) 0.011(3) 0.001(2) -0.010(3)
C18 0.057(4) 0.093(5) 0.087(5) 0.060(4) 0.036(3) 0.024(3)
C19 0.065(4) 0.041(3) 0.092(5) -0.001(3) 0.001(3) -0.011(3)
C20 0.047(3) 0.075(4) 0.063(4) 0.021(3) 0.009(3) 0.014(3)
C21 0.047(3) 0.044(3) 0.035(3) 0.007(2) 0.006(2) 0.016(2)
C22 0.058(3) 0.047(3) 0.031(3) 0.004(2) 0.007(2) 0.006(3)
C23 0.056(3) 0.051(3) 0.033(3) 0.004(2) -0.005(2) 0.001(3)
C24 0.044(3) 0.041(3) 0.041(3) 0.005(2) 0.011(2) 0.025(2)
C25 0.024(2) 0.046(3) 0.033(2) 0.009(2) 0.0038(17) 0.0107(19)
C26 0.048(3) 0.055(3) 0.044(3) 0.020(2) 0.016(2) 0.021(3)
C27 0.038(3) 0.075(4) 0.042(3) 0.010(3) 0.004(2) 0.024(3)
C28 0.073(4) 0.089(5) 0.076(4) 0.017(4) 0.012(4) 0.037(4)
C30 0.057(3) 0.049(3) 0.047(3) 0.010(2) -0.007(3) 0.010(3)
C31 0.051(3) 0.047(3) 0.034(3) 0.011(2) 0.004(2) 0.009(2)
C34 0.036(3) 0.062(4) 0.060(3) 0.033(3) 0.004(2) -0.003(2)
C35 0.034(2) 0.031(2) 0.041(3) 0.012(2) 0.0086(19) 0.0046(19)
C36 0.035(3) 0.062(4) 0.070(4) 0.024(3) 0.006(3) 0.005(2)
C37 0.068(4) 0.036(3) 0.078(4) 0.003(3) 0.021(3) 0.006(3)
C38 0.078(4) 0.056(4) 0.099(5) 0.022(4) 0.011(4) 0.028(3)
C39 0.089(5) 0.096(5) 0.062(4) 0.027(4) 0.001(4) 0.038(4)
C40 0.054(3) 0.036(3) 0.043(3) 0.010(2) -0.005(2) 0.006(2)
C41 0.040(3) 0.034(2) 0.032(2) 0.0074(19) 0.0004(19) 0.011(2)
C42 0.035(2) 0.043(3) 0.029(2) 0.0098(19) 0.0006(18) 0.015(2)
C43 0.045(3) 0.038(3) 0.029(2) 0.0037(19) -0.003(2) 0.018(2)
C44 0.028(2) 0.033(3) 0.033(2) 0.0040(19) -0.0058(17) 0.0035(19)
C45 0.027(2) 0.033(2) 0.029(2) 0.0012(18) 0.0025(17) 0.0024(18)
C46 0.046(3) 0.048(3) 0.031(2) 0.010(2) 0.008(2) 0.019(2)
C47 0.045(3) 0.032(3) 0.044(3) 0.005(2) -0.009(2) 0.001(2)
C48 0.052(4) 0.075(4) 0.094(5) 0.028(4) 0.010(3) 0.007(3)
C49 0.095(5) 0.029(3) 0.056(3) 0.005(2) -0.005(3) 0.005(3)
C50 0.062(4) 0.082(4) 0.027(3) 0.002(3) 0.005(2) 0.008(3)
C51 0.050(3) 0.043(3) 0.031(2) 0.009(2) 0.005(2) 0.014(2)
C52 0.039(3) 0.070(4) 0.048(3) -0.001(3) 0.000(2) -0.008(3)
C53 0.050(3) 0.065(4) 0.040(3) 0.001(3) -0.002(2) -0.001(3)
C54 0.050(3) 0.033(2) 0.038(3) 0.011(2) 0.008(2) 0.009(2)
C55 0.028(2) 0.033(2) 0.032(2) 0.0059(18) 0.0029(17) 0.0041(18)
C56 0.028(3) 0.059(3) 0.074(4) 0.015(3) 0.007(2) 0.007(2)
C57 0.059(3) 0.055(3) 0.042(3) 0.016(2) 0.018(2) 0.007(3)
C59 0.113(6) 0.078(5) 0.045(4) 0.023(3) 0.017(4) 0.024(4)
C60 0.046(3) 0.042(3) 0.064(3) 0.019(3) 0.024(3) 0.018(2)
C61 0.029(2) 0.044(3) 0.045(3) 0.012(2) 0.017(2) 0.016(2)
C62 0.035(3) 0.064(3) 0.035(3) 0.014(2) 0.011(2) 0.017(2)
C63 0.039(3) 0.064(3) 0.047(3) 0.025(3) 0.013(2) 0.025(3)
C64 0.035(3) 0.035(3) 0.048(3) 0.009(2) 0.009(2) 0.013(2)
C65 0.033(2) 0.035(3) 0.045(3) 0.010(2) 0.011(2) 0.010(2)
C66 0.035(3) 0.065(3) 0.047(3) 0.012(3) 0.004(2) 0.023(2)
C67 0.052(3) 0.059(4) 0.098(5) 0.040(3) 0.029(3) 0.026(3)
C68 0.081(4) 0.064(4) 0.082(4) 0.039(4) 0.032(4) 0.016(3)
C69 0.081(4) 0.039(3) 0.074(4) 0.016(3) 0.025(3) 0.017(3)
C70 0.036(3) 0.036(3) 0.049(3) -0.012(2) 0.011(2) -0.007(2)
C71 0.029(2) 0.033(2) 0.027(2) 0.0017(18) 0.0018(17) 0.0042(18)
C72 0.035(2) 0.033(2) 0.027(2) 0.0000(18) 0.0017(18) 0.0107(19)
C73 0.028(2) 0.048(3) 0.030(2) 0.001(2) 0.0065(18) 0.013(2)
C74 0.033(2) 0.045(3) 0.024(2) -0.0002(19) 0.0103(18) 0.000(2)
C75 0.024(2) 0.035(2) 0.032(2) 0.0001(19) 0.0037(17) 0.0064(18)
C76 0.048(3) 0.035(3) 0.051(3) -0.001(2) -0.010(2) 0.020(2)
C77 0.031(3) 0.073(4) 0.051(3) -0.005(3) 0.017(2) 0.002(3)
C78 0.035(3) 0.071(4) 0.064(4) -0.009(3) 0.006(3) 0.000(3)
C79 0.060(4) 0.050(3) 0.064(4) 0.014(3) 0.026(3) 0.002(3)
C80 0.041(3) 0.049(3) 0.073(4) 0.018(3) 0.001(3) 0.009(3)
C81 0.033(3) 0.054(3) 0.050(3) 0.023(2) 0.012(2) 0.015(2)
C82 0.080(4) 0.055(4) 0.074(4) 0.032(3) -0.029(3) 0.012(3)
C83 0.057(4) 0.059(4) 0.091(5) 0.038(4) -0.017(3) 0.012(3)
C84 0.042(3) 0.063(3) 0.033(3) 0.017(2) 0.010(2) 0.016(2)
C85 0.036(2) 0.046(3) 0.029(2) 0.008(2) 0.0079(19) 0.013(2)
C86 0.076(4) 0.052(3) 0.029(3) 0.001(2) 0.007(2) 0.015(3)
C87 0.043(3) 0.081(4) 0.039(3) 0.020(3) 0.004(2) 0.024(3)
C88 0.062(4) 0.069(5) 0.122(6) 0.006(4) 0.025(4) -0.024(4)
C89 0.077(4) 0.057(4) 0.087(5) 0.021(3) 0.015(4) 0.020(3)
C101 0.087(5) 0.059(4) 0.054(4) 0.009(3) 0.009(3) 0.010(3)
C102 0.128(7) 0.082(5) 0.042(4) 0.001(3) 0.022(4) 0.017(5)
C103 0.120(6) 0.058(4) 0.052(4) -0.001(3) 0.004(4) -0.008(4)
C104 0.064(4) 0.063(4) 0.066(4) 0.006(3) 0.009(3) 0.020(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
K1 O3 2.648(3) . ?
K1 O1 2.656(3) . ?
K1 O2 2.737(3) . ?
K1 O100 2.984(4) . ?
K1 C31 2.984(5) . ?
K1 C26 3.410(5) . ?
K1 C15 3.534(4) . ?
K1 K2 3.6250(14) . ?
K1 K4 3.7279(14) . ?
K1 K3 3.7301(16) . ?
K2 O2 2.581(3) . ?
K2 O1 2.605(3) . ?
K2 O4 2.681(3) . ?
K2 C21 3.053(5) . ?
K2 C42 3.083(4) . ?
K2 C12 3.143(4) . ?
K2 C43 3.528(4) . ?
K2 K4 3.7861(16) . ?
K2 K3 3.8726(15) . ?
K3 O1 2.631(3) . ?
K3 O4 2.633(3) . ?
K3 O3 2.657(3) . ?
K3 C71 3.128(4) . ?
K3 C37 3.441(6) . ?
K3 C47 3.464(5) . ?
K3 C45 3.491(5) . ?
K3 K4 3.7011(14) . ?
K4 O2 2.637(3) . ?
K4 O3 2.642(3) . ?
K4 O4 2.717(3) . ?
K4 C11 3.157(4) 1_655 ?
K4 C27 3.331(5) . ?
K4 C36 3.430(6) . ?
K4 C45 3.506(4) . ?
K4 C25 3.521(5) . ?
K5 O7 2.623(3) . ?
K5 O6 2.665(3) . ?
K5 O5 2.707(3) . ?
K5 C41 3.068(4) 1_565 ?
K5 C57 3.454(5) . ?
K5 C65 3.528(5) . ?
K5 K7 3.6553(16) . ?
K5 K8 3.7134(14) . ?
K5 K6 3.8070(14) . ?
K6 O8 2.587(3) . ?
K6 O7 2.631(3) . ?
K6 O6 2.657(3) . ?
K6 C81 2.947(5) . ?
K6 C62 3.135(5) . ?
K6 C72 3.161(4) . ?
K6 K8 3.6577(16) . ?
K6 K7 3.7340(16) . ?
K7 O5 2.543(3) . ?
K7 O8 2.631(3) . ?
K7 O6 2.675(3) . ?
K7 C51 2.991(5) . ?
K7 C86 3.397(5) . ?
K7 K8 3.6861(15) . ?
K8 O7 2.645(3) . ?
K8 O5 2.685(3) . ?
K8 O8 2.699(3) . ?
K8 C61 3.055(4) 1_655 ?
K8 C87 3.387(5) . ?
K8 C75 3.506(4) . ?
K8 C56 3.539(6) . ?
O1 C15 1.363(5) . ?
O2 C25 1.378(5) . ?
O3 C35 1.386(5) . ?
O4 C45 1.391(5) . ?
O5 C55 1.375(5) . ?
O6 C65 1.375(5) . ?
O7 C75 1.379(5) . ?
O8 C85 1.378(5) . ?
O100 C101 1.410(7) . ?
O100 C104 1.433(7) . ?
N11 C11 1.372(5) . ?
N11 C12 1.376(5) . ?
N11 C14 1.456(5) . ?
N12 C11 1.366(5) . ?
N12 C13 1.389(5) . ?
N12 C10 1.458(6) . ?
N21 C21 1.361(6) . ?
N21 C22 1.382(6) . ?
N21 C24 1.463(6) . ?
N22 C23 1.369(6) . ?
N22 C21 1.375(6) . ?
N22 C20 1.484(7) . ?
N31 C31 1.360(6) . ?
N31 C321 1.405(10) . ?
N31 C34 1.456(6) . ?
N31 C32 1.460(9) . ?
N32 C31 1.381(6) . ?
N32 C331 1.417(9) . ?
N32 C33 1.423(8) . ?
N32 C30 1.451(6) . ?
N41 C41 1.371(5) . ?
N41 C42 1.396(5) . ?
N41 C44 1.460(5) . ?
N42 C41 1.365(5) . ?
N42 C43 1.390(6) . ?
N42 C40 1.458(6) . ?
N51 C51 1.362(6) . ?
N51 C52 1.375(6) . ?
N51 C54 1.475(6) . ?
N52 C53 1.376(6) . ?
N52 C51 1.378(6) . ?
N52 C50 1.467(6) . ?
N61 C61 1.380(6) . ?
N61 C62 1.402(6) . ?
N61 C64 1.444(6) . ?
N62 C61 1.372(6) . ?
N62 C63 1.381(6) . ?
N62 C60 1.471(6) . ?
N71 C71 1.357(5) . ?
N71 C72 1.374(5) . ?
N71 C74 1.451(5) . ?
N72 C73 1.381(5) . ?
N72 C71 1.382(5) . ?
N72 C70 1.479(6) . ?
N81 C81 1.355(6) . ?
N81 C82 1.372(6) . ?
N81 C84 1.461(6) . ?
N82 C81 1.359(6) . ?
N82 C83 1.373(6) . ?
N82 C80 1.459(7) . ?
C10 C19 1.512(8) . ?
C10 C18 1.517(7) . ?
C11 K4 3.157(4) 1_455 ?
C12 C13 1.354(6) . ?
C14 C15 1.554(6) . ?
C15 C16 1.541(6) . ?
C15 C17 1.557(6) . ?
C20 C28 1.469(8) . ?
C20 C29 1.506(9) . ?
C20 C291 1.532(7) . ?
C22 C23 1.357(7) . ?
C24 C25 1.566(6) . ?
C25 C26 1.530(6) . ?
C25 C27 1.541(6) . ?
C30 C39 1.508(8) . ?
C30 C38 1.510(8) . ?
C32 C33 1.363(13) . ?
C321 C331 1.312(18) . ?
C34 C35 1.530(6) . ?
C35 C37 1.524(7) . ?
C35 C36 1.541(6) . ?
C40 C49 1.511(7) . ?
C40 C48 1.527(6) . ?
C41 K5 3.068(4) 1_545 ?
C42 C43 1.336(6) . ?
C44 C45 1.541(6) . ?
C45 C46 1.539(6) . ?
C45 C47 1.554(6) . ?
C50 C59 1.497(8) . ?
C50 C581 1.498(8) . ?
C50 C58 1.538(7) . ?
C52 C53 1.331(7) . ?
C54 C55 1.548(6) . ?
C55 C56 1.531(6) . ?
C55 C57 1.551(6) . ?
C60 C68 1.508(7) . ?
C60 C69 1.537(7) . ?
C61 K8 3.055(4) 1_455 ?
C62 C63 1.330(7) . ?
C64 C65 1.555(6) . ?
C65 C66 1.535(7) . ?
C65 C67 1.539(7) . ?
C70 C79 1.502(7) . ?
C70 C78 1.512(7) . ?
C72 C73 1.361(6) . ?
C74 C75 1.551(6) . ?
C75 C77 1.544(6) . ?
C75 C76 1.547(6) . ?
C80 C89 1.515(8) . ?
C80 C88 1.554(8) . ?
C82 C83 1.344(8) . ?
C84 C85 1.558(6) . ?
C85 C87 1.534(6) . ?
C85 C86 1.556(7) . ?
C101 C102 1.454(8) . ?
C102 C103 1.523(9) . ?
C103 C104 1.489(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 K1 O1 90.27(9) . . ?
O3 K1 O2 90.07(9) . . ?
O1 K1 O2 90.86(9) . . ?
O3 K1 O100 157.84(11) . . ?
O1 K1 O100 103.54(11) . . ?
O2 K1 O100 106.72(10) . . ?
O3 K1 C31 75.80(12) . . ?
O1 K1 C31 117.52(12) . . ?
O2 K1 C31 147.80(12) . . ?
O100 K1 C31 82.41(12) . . ?
O3 K1 C26 116.23(11) . . ?
O1 K1 C26 123.52(11) . . ?
O2 K1 C26 44.44(10) . . ?
O100 K1 C26 70.40(11) . . ?
C31 K1 C26 117.03(13) . . ?
O3 K1 C15 102.42(10) . . ?
O1 K1 C15 19.59(9) . . ?
O2 K1 C15 105.95(9) . . ?
O100 K1 C15 87.08(11) . . ?
C31 K1 C15 105.31(12) . . ?
C26 K1 C15 127.63(12) . . ?
O3 K1 K2 94.00(7) . . ?
O1 K1 K2 45.86(7) . . ?
O2 K1 K2 45.24(6) . . ?
O100 K1 K2 108.08(9) . . ?
C31 K1 K2 161.33(10) . . ?
C26 K1 K2 81.44(8) . . ?
C15 K1 K2 61.08(7) . . ?
O3 K1 K4 45.14(6) . . ?
O1 K1 K4 89.13(7) . . ?
O2 K1 K4 44.98(6) . . ?
O100 K1 K4 149.86(8) . . ?
C31 K1 K4 116.09(10) . . ?
C26 K1 K4 79.77(8) . . ?
C15 K1 K4 108.61(8) . . ?
K2 K1 K4 61.96(3) . . ?
O3 K1 K3 45.41(7) . . ?
O1 K1 K3 44.86(7) . . ?
O2 K1 K3 90.73(7) . . ?
O100 K1 K3 145.05(8) . . ?
C31 K1 K3 98.91(10) . . ?
C26 K1 K3 134.91(8) . . ?
C15 K1 K3 58.69(7) . . ?
K2 K1 K3 63.52(3) . . ?
K4 K1 K3 59.51(3) . . ?
O2 K2 O1 95.64(10) . . ?
O2 K2 O4 89.86(10) . . ?
O1 K2 O4 85.04(9) . . ?
O2 K2 C21 73.62(12) . . ?
O1 K2 C21 127.16(11) . . ?
O4 K2 C21 144.27(11) . . ?
O2 K2 C42 82.48(11) . . ?
O1 K2 C42 147.99(11) . . ?
O4 K2 C42 63.06(10) . . ?
C21 K2 C42 83.16(12) . . ?
O2 K2 C12 154.62(11) . . ?
O1 K2 C12 62.51(10) . . ?
O4 K2 C12 76.23(10) . . ?
C21 K2 C12 129.13(13) . . ?
C42 K2 C12 108.82(12) . . ?
O2 K2 C43 93.87(10) . . ?
O1 K2 C43 163.67(10) . . ?
O4 K2 C43 81.73(10) . . ?
C21 K2 C43 68.42(12) . . ?
C42 K2 C43 22.02(11) . . ?
C12 K2 C43 104.76(11) . . ?
O2 K2 K1 48.87(7) . . ?
O1 K2 K1 47.04(7) . . ?
O4 K2 K1 90.23(7) . . ?
C21 K2 K1 101.21(10) . . ?
C42 K2 K1 125.51(9) . . ?
C12 K2 K1 109.16(9) . . ?
C43 K2 K1 142.08(8) . . ?
O2 K2 K4 44.06(7) . . ?
O1 K2 K4 88.64(7) . . ?
O4 K2 K4 45.86(7) . . ?
C21 K2 K4 112.29(10) . . ?
C42 K2 K4 67.78(9) . . ?
C12 K2 K4 118.04(8) . . ?
C43 K2 K4 89.00(8) . . ?
K1 K2 K4 60.35(3) . . ?
O2 K2 K3 90.03(7) . . ?
O1 K2 K3 42.56(7) . . ?
O4 K2 K3 42.74(6) . . ?
C21 K2 K3 160.60(10) . . ?
C42 K2 K3 105.43(9) . . ?
C12 K2 K3 65.30(8) . . ?
C43 K2 K3 124.35(8) . . ?
K1 K2 K3 59.56(3) . . ?
K4 K2 K3 57.78(2) . . ?
O1 K3 O4 85.49(9) . . ?
O1 K3 O3 90.64(9) . . ?
O4 K3 O3 92.59(9) . . ?
O1 K3 C71 118.57(10) . . ?
O4 K3 C71 110.38(10) . . ?
O3 K3 C71 143.23(11) . . ?
O1 K3 C37 122.20(13) . . ?
O4 K3 C37 121.97(12) . . ?
O3 K3 C37 44.16(11) . . ?
C71 K3 C37 99.19(12) . . ?
O1 K3 C47 129.17(10) . . ?
O4 K3 C47 44.02(10) . . ?
O3 K3 C47 96.09(11) . . ?
C71 K3 C47 82.73(12) . . ?
C37 K3 C47 95.45(13) . . ?
O1 K3 C45 103.65(10) . . ?
O4 K3 C45 20.82(9) . . ?
O3 K3 C45 102.27(10) . . ?
C71 K3 C45 92.48(11) . . ?
C37 K3 C45 117.47(13) . . ?
C47 K3 C45 25.82(10) . . ?
O1 K3 K4 90.09(7) . . ?
O4 K3 K4 47.18(7) . . ?
O3 K3 K4 45.54(6) . . ?
C71 K3 K4 144.32(8) . . ?
C37 K3 K4 80.07(9) . . ?
C47 K3 K4 62.02(9) . . ?
C45 K3 K4 58.26(7) . . ?
O1 K3 K1 45.40(7) . . ?
O4 K3 K1 88.72(7) . . ?
O3 K3 K1 45.23(7) . . ?
C71 K3 K1 155.44(8) . . ?
C37 K3 K1 82.35(10) . . ?
C47 K3 K1 121.67(9) . . ?
C45 K3 K1 108.67(7) . . ?
K4 K3 K1 60.22(2) . . ?
O1 K3 K2 42.04(7) . . ?
O4 K3 K2 43.71(6) . . ?
O3 K3 K2 88.44(7) . . ?
C71 K3 K2 128.05(8) . . ?
C37 K3 K2 132.59(9) . . ?
C47 K3 K2 87.73(8) . . ?
C45 K3 K2 63.21(7) . . ?
K4 K3 K2 59.93(3) . . ?
K1 K3 K2 56.92(2) . . ?
O2 K4 O3 92.42(9) . . ?
O2 K4 O4 87.91(9) . . ?
O3 K4 O4 91.02(9) . . ?
O2 K4 C11 117.74(10) . 1_655 ?
O3 K4 C11 138.68(11) . 1_655 ?
O4 K4 C11 115.97(10) . 1_655 ?
O2 K4 C27 45.76(10) . . ?
O3 K4 C27 112.61(12) . . ?
O4 K4 C27 126.18(11) . . ?
C11 K4 C27 77.34(11) 1_655 . ?
O2 K4 C36 124.53(12) . . ?
O3 K4 C36 44.49(11) . . ?
O4 K4 C36 118.79(12) . . ?
C11 K4 C36 94.20(12) 1_655 . ?
C27 K4 C36 111.14(14) . . ?
O2 K4 C45 105.44(10) . . ?
O3 K4 C45 102.18(10) . . ?
O4 K4 C45 21.40(9) . . ?
C11 K4 C45 96.39(10) 1_655 . ?
C27 K4 C45 133.64(12) . . ?
C36 K4 C45 115.13(12) . . ?
O2 K4 C25 19.97(9) . . ?
O3 K4 C25 101.74(10) . . ?
O4 K4 C25 105.21(10) . . ?
C11 K4 C25 100.44(11) 1_655 . ?
C27 K4 C25 25.80(10) . . ?
C36 K4 C25 120.73(12) . . ?
C45 K4 C25 119.65(10) . . ?
O2 K4 K3 92.99(7) . . ?
O3 K4 K3 45.85(7) . . ?
O4 K4 K3 45.30(6) . . ?
C11 K4 K3 145.38(8) 1_655 . ?
C27 K4 K3 136.83(8) . . ?
C36 K4 K3 79.26(10) . . ?
C45 K4 K3 57.87(7) . . ?
C25 K4 K3 112.19(7) . . ?
O2 K4 K1 47.20(7) . . ?
O3 K4 K1 45.27(7) . . ?
O4 K4 K1 87.53(7) . . ?
C11 K4 K1 153.51(8) 1_655 . ?
C27 K4 K1 78.77(9) . . ?
C36 K4 K1 83.85(9) . . ?
C45 K4 K1 108.39(8) . . ?
C25 K4 K1 59.38(7) . . ?
K3 K4 K1 60.28(3) . . ?
O2 K4 K2 42.89(6) . . ?
O3 K4 K2 90.51(7) . . ?
O4 K4 K2 45.08(6) . . ?
C11 K4 K2 130.79(9) 1_655 . ?
C27 K4 K2 85.41(9) . . ?
C36 K4 K2 134.92(9) . . ?
C45 K4 K2 64.02(7) . . ?
C25 K4 K2 61.24(7) . . ?
K3 K4 K2 62.28(3) . . ?
K1 K4 K2 57.68(3) . . ?
O7 K5 O6 87.75(9) . . ?
O7 K5 O5 91.65(9) . . ?
O6 K5 O5 90.97(9) . . ?
O7 K5 C41 112.71(11) . 1_565 ?
O6 K5 C41 118.93(11) . 1_565 ?
O5 K5 C41 140.84(11) . 1_565 ?
O7 K5 C57 116.79(12) . . ?
O6 K5 C57 124.76(11) . . ?
O5 K5 C57 43.77(10) . . ?
C41 K5 C57 97.09(12) 1_565 . ?
O7 K5 C65 104.55(10) . . ?
O6 K5 C65 20.11(10) . . ?
O5 K5 C65 101.25(10) . . ?
C41 K5 C65 101.51(12) 1_565 . ?
C57 K5 C65 122.90(12) . . ?
O7 K5 K7 90.45(7) . . ?
O6 K5 K7 46.93(7) . . ?
O5 K5 K7 44.05(6) . . ?
C41 K5 K7 153.80(9) 1_565 . ?
C57 K5 K7 82.13(8) . . ?
C65 K5 K7 59.03(8) . . ?
O7 K5 K8 45.43(7) . . ?
O6 K5 K8 89.63(7) . . ?
O5 K5 K8 46.23(7) . . ?
C41 K5 K8 145.76(9) 1_565 . ?
C57 K5 K8 78.80(9) . . ?
C65 K5 K8 109.25(8) . . ?
K7 K5 K8 60.03(3) . . ?
O7 K5 K6 43.65(6) . . ?
O6 K5 K6 44.24(7) . . ?
O5 K5 K6 89.10(7) . . ?
C41 K5 K6 129.79(9) 1_565 . ?
C57 K5 K6 132.34(9) . . ?
C65 K5 K6 62.40(8) . . ?
K7 K5 K6 60.01(3) . . ?
K8 K5 K6 58.19(3) . . ?
O8 K6 O7 93.69(10) . . ?
O8 K6 O6 90.44(10) . . ?
O7 K6 O6 87.77(9) . . ?
O8 K6 C81 74.19(12) . . ?
O7 K6 C81 125.00(12) . . ?
O6 K6 C81 143.84(12) . . ?
O8 K6 C62 85.24(12) . . ?
O7 K6 C62 151.73(12) . . ?
O6 K6 C62 64.02(11) . . ?
C81 K6 C62 81.92(13) . . ?
O8 K6 C72 155.24(11) . . ?
O7 K6 C72 62.71(10) . . ?
O6 K6 C72 81.76(11) . . ?
C81 K6 C72 124.46(14) . . ?
C62 K6 C72 111.70(12) . . ?
O8 K6 K8 47.50(7) . . ?
O7 K6 K8 46.28(7) . . ?
O6 K6 K8 90.97(7) . . ?
C81 K6 K8 101.23(10) . . ?
C62 K6 K8 127.50(10) . . ?
C72 K6 K8 108.85(8) . . ?
O8 K6 K7 44.79(7) . . ?
O7 K6 K7 88.62(7) . . ?
O6 K6 K7 45.76(7) . . ?
C81 K6 K7 113.29(11) . . ?
C62 K6 K7 70.79(10) . . ?
C72 K6 K7 122.11(9) . . ?
K8 K6 K7 59.82(3) . . ?
O8 K6 K5 90.16(7) . . ?
O7 K6 K5 43.48(7) . . ?
O6 K6 K5 44.42(7) . . ?
C81 K6 K5 160.82(10) . . ?
C62 K6 K5 108.24(10) . . ?
C72 K6 K5 67.84(9) . . ?
K8 K6 K5 59.63(2) . . ?
K7 K6 K5 57.98(3) . . ?
O5 K7 O8 93.67(10) . . ?
O5 K7 O6 94.43(10) . . ?
O8 K7 O6 89.07(9) . . ?
O5 K7 C51 79.68(12) . . ?
O8 K7 C51 122.30(11) . . ?
O6 K7 C51 148.20(11) . . ?
O5 K7 C86 110.26(12) . . ?
O8 K7 C86 44.89(11) . . ?
O6 K7 C86 126.98(12) . . ?
C51 K7 C86 83.75(13) . . ?
O5 K7 K5 47.75(7) . . ?
O8 K7 K5 92.84(7) . . ?
O6 K7 K5 46.69(7) . . ?
C51 K7 K5 119.50(9) . . ?
C86 K7 K5 135.20(9) . . ?
O5 K7 K8 46.76(7) . . ?
O8 K7 K8 47.02(7) . . ?
O6 K7 K8 90.06(7) . . ?
C51 K7 K8 107.14(10) . . ?
C86 K7 K8 76.41(9) . . ?
K5 K7 K8 60.77(3) . . ?
O5 K7 K6 93.28(7) . . ?
O8 K7 K6 43.83(6) . . ?
O6 K7 K6 45.34(7) . . ?
C51 K7 K6 164.51(10) . . ?
C86 K7 K6 85.83(9) . . ?
K5 K7 K6 62.01(3) . . ?
K8 K7 K6 59.06(3) . . ?
O7 K8 O5 91.66(9) . . ?
O7 K8 O8 90.83(9) . . ?
O5 K8 O8 89.01(9) . . ?
O7 K8 C61 119.23(11) . 1_655 ?
O5 K8 C61 137.30(11) . 1_655 ?
O8 K8 C61 116.91(11) . 1_655 ?
O7 K8 C87 120.53(12) . . ?
O5 K8 C87 118.11(12) . . ?
O8 K8 C87 44.75(10) . . ?
C61 K8 C87 72.89(12) 1_655 . ?
O7 K8 C75 20.36(9) . . ?
O5 K8 C75 106.67(10) . . ?
O8 K8 C75 104.43(10) . . ?
C61 K8 C75 99.19(11) 1_655 . ?
C87 K8 C75 120.96(13) . . ?
O7 K8 C56 119.84(11) . . ?
O5 K8 C56 42.70(10) . . ?
O8 K8 C56 117.58(12) . . ?
C61 K8 C56 94.67(12) 1_655 . ?
C87 K8 C56 116.15(14) . . ?
C75 K8 C56 122.84(12) . . ?
O7 K8 K6 45.96(6) . . ?
O5 K8 K6 92.65(7) . . ?
O8 K8 K6 44.95(6) . . ?
C61 K8 K6 129.88(9) 1_655 . ?
C87 K8 K6 80.19(9) . . ?
C75 K8 K6 60.50(7) . . ?
C56 K8 K6 135.34(8) . . ?
O7 K8 K7 89.44(7) . . ?
O5 K8 K7 43.62(6) . . ?
O8 K8 K7 45.49(7) . . ?
C61 K8 K7 148.86(9) 1_655 . ?
C87 K8 K7 82.36(9) . . ?
C75 K8 K7 109.79(7) . . ?
C56 K8 K7 79.34(9) . . ?
K6 K8 K7 61.12(3) . . ?
O7 K8 K5 44.94(7) . . ?
O5 K8 K5 46.72(7) . . ?
O8 K8 K5 90.47(7) . . ?
C61 K8 K5 150.52(9) 1_655 . ?
C87 K8 K5 135.22(9) . . ?
C75 K8 K5 61.16(7) . . ?
C56 K8 K5 80.70(9) . . ?
K6 K8 K5 62.19(3) . . ?
K7 K8 K5 59.21(3) . . ?
C15 O1 K2 130.3(3) . . ?
C15 O1 K3 123.2(3) . . ?
K2 O1 K3 95.40(10) . . ?
C15 O1 K1 119.6(2) . . ?
K2 O1 K1 87.10(9) . . ?
K3 O1 K1 89.74(9) . . ?
C25 O2 K2 138.8(3) . . ?
C25 O2 K4 119.2(2) . . ?
K2 O2 K4 93.04(10) . . ?
C25 O2 K1 117.9(3) . . ?
K2 O2 K1 85.89(9) . . ?
K4 O2 K1 87.82(9) . . ?
C35 O3 K4 122.0(2) . . ?
C35 O3 K1 133.4(3) . . ?
K4 O3 K1 89.59(9) . . ?
C35 O3 K3 121.5(2) . . ?
K4 O3 K3 88.61(9) . . ?
K1 O3 K3 89.36(9) . . ?
C45 O4 K3 116.9(2) . . ?
C45 O4 K2 141.9(2) . . ?
K3 O4 K2 93.55(9) . . ?
C45 O4 K4 113.1(2) . . ?
K3 O4 K4 87.52(9) . . ?
K2 O4 K4 89.06(9) . . ?
C55 O5 K7 132.5(2) . . ?
C55 O5 K8 124.0(2) . . ?
K7 O5 K8 89.63(9) . . ?
C55 O5 K5 122.3(2) . . ?
K7 O5 K5 88.20(9) . . ?
K8 O5 K5 87.05(9) . . ?
C65 O6 K6 139.4(3) . . ?
C65 O6 K5 118.1(3) . . ?
K6 O6 K5 91.35(9) . . ?
C65 O6 K7 118.3(3) . . ?
K6 O6 K7 88.90(9) . . ?
K5 O6 K7 86.38(9) . . ?
C75 O7 K5 131.0(2) . . ?
C75 O7 K6 125.6(2) . . ?
K5 O7 K6 92.86(9) . . ?
C75 O7 K8 117.8(2) . . ?
K5 O7 K8 89.63(9) . . ?
K6 O7 K8 87.77(9) . . ?
C85 O8 K6 136.8(3) . . ?
C85 O8 K7 121.9(3) . . ?
K6 O8 K7 91.38(9) . . ?
C85 O8 K8 117.8(2) . . ?
K6 O8 K8 87.55(9) . . ?
K7 O8 K8 87.49(9) . . ?
C101 O100 C104 108.2(4) . . ?
C101 O100 K1 111.5(3) . . ?
C104 O100 K1 128.2(3) . . ?
C11 N11 C12 112.6(3) . . ?
C11 N11 C14 123.4(3) . . ?
C12 N11 C14 123.7(3) . . ?
C11 N12 C13 112.1(3) . . ?
C11 N12 C10 123.6(4) . . ?
C13 N12 C10 124.0(4) . . ?
C21 N21 C22 112.5(4) . . ?
C21 N21 C24 122.7(4) . . ?
C22 N21 C24 124.8(4) . . ?
C23 N22 C21 112.5(4) . . ?
C23 N22 C20 124.4(4) . . ?
C21 N22 C20 123.1(4) . . ?
C31 N31 C321 112.8(7) . . ?
C31 N31 C34 124.0(5) . . ?
C321 N31 C34 117.1(7) . . ?
C31 N31 C32 110.3(5) . . ?
C34 N31 C32 125.3(5) . . ?
C31 N32 C331 105.3(7) . . ?
C31 N32 C33 114.9(5) . . ?
C31 N32 C30 123.2(4) . . ?
C331 N32 C30 126.3(7) . . ?
C33 N32 C30 121.7(6) . . ?
C41 N41 C42 111.8(4) . . ?
C41 N41 C44 124.1(4) . . ?
C42 N41 C44 123.6(4) . . ?
C41 N42 C43 112.3(4) . . ?
C41 N42 C40 123.1(4) . . ?
C43 N42 C40 124.4(4) . . ?
C51 N51 C52 112.2(4) . . ?
C51 N51 C54 123.1(4) . . ?
C52 N51 C54 124.5(4) . . ?
C53 N52 C51 112.3(4) . . ?
C53 N52 C50 125.3(4) . . ?
C51 N52 C50 122.1(4) . . ?
C61 N61 C62 111.5(4) . . ?
C61 N61 C64 124.3(4) . . ?
C62 N61 C64 123.7(4) . . ?
C61 N62 C63 112.1(4) . . ?
C61 N62 C60 122.3(4) . . ?
C63 N62 C60 124.8(4) . . ?
C71 N71 C72 112.6(3) . . ?
C71 N71 C74 123.5(3) . . ?
C72 N71 C74 123.8(4) . . ?
C73 N72 C71 111.7(4) . . ?
C73 N72 C70 125.1(4) . . ?
C71 N72 C70 123.0(4) . . ?
C81 N81 C82 110.7(5) . . ?
C81 N81 C84 125.1(4) . . ?
C82 N81 C84 124.1(5) . . ?
C81 N82 C83 111.9(5) . . ?
C81 N82 C80 123.7(4) . . ?
C83 N82 C80 124.3(5) . . ?
N12 C10 C19 110.0(4) . . ?
N12 C10 C18 111.7(4) . . ?
C19 C10 C18 111.8(5) . . ?
N12 C11 N11 102.4(3) . . ?
N12 C11 K4 133.3(3) . 1_455 ?
N11 C11 K4 123.2(3) . 1_455 ?
C13 C12 N11 106.4(4) . . ?
C13 C12 K2 101.7(3) . . ?
N11 C12 K2 113.4(3) . . ?
C12 C13 N12 106.4(4) . . ?
N11 C14 C15 113.2(3) . . ?
O1 C15 C16 111.0(4) . . ?
O1 C15 C14 111.1(3) . . ?
C16 C15 C14 106.9(4) . . ?
O1 C15 C17 110.0(4) . . ?
C16 C15 C17 109.0(4) . . ?
C14 C15 C17 108.7(4) . . ?
O1 C15 K1 40.80(18) . . ?
C16 C15 K1 80.0(2) . . ?
C14 C15 K1 148.4(3) . . ?
C17 C15 K1 97.3(3) . . ?
C28 C20 N22 111.3(5) . . ?
C28 C20 C29 134.4(11) . . ?
N22 C20 C29 111.7(11) . . ?
C28 C20 C291 108.6(6) . . ?
N22 C20 C291 110.1(5) . . ?
N21 C21 N22 102.3(4) . . ?
N21 C21 K2 110.9(3) . . ?
N22 C21 K2 123.4(3) . . ?
C23 C22 N21 106.2(4) . . ?
C22 C23 N22 106.5(4) . . ?
N21 C24 C25 115.3(3) . . ?
O2 C25 C26 111.6(4) . . ?
O2 C25 C27 111.0(4) . . ?
C26 C25 C27 108.9(4) . . ?
O2 C25 C24 110.5(4) . . ?
C26 C25 C24 109.5(4) . . ?
C27 C25 C24 105.2(4) . . ?
O2 C25 K4 40.80(18) . . ?
C26 C25 K4 125.5(3) . . ?
C27 C25 K4 70.2(2) . . ?
C24 C25 K4 123.5(3) . . ?
C25 C26 K1 84.3(3) . . ?
C25 C27 K4 84.0(3) . . ?
N32 C30 C39 112.1(5) . . ?
N32 C30 C38 111.4(5) . . ?
C39 C30 C38 110.4(5) . . ?
N31 C31 N32 102.5(4) . . ?
N31 C31 K1 107.9(3) . . ?
N32 C31 K1 126.7(3) . . ?
C33 C32 N31 108.2(7) . . ?
C32 C33 N32 102.9(7) . . ?
C331 C321 N31 100.9(10) . . ?
C321 C331 N32 113.0(11) . . ?
N31 C34 C35 116.5(4) . . ?
O3 C35 C37 111.3(4) . . ?
O3 C35 C34 111.5(4) . . ?
C37 C35 C34 111.2(4) . . ?
O3 C35 C36 110.8(4) . . ?
C37 C35 C36 107.5(4) . . ?
C34 C35 C36 104.1(4) . . ?
C35 C36 K4 82.6(3) . . ?
C35 C37 K3 82.7(3) . . ?
N42 C40 C49 112.5(4) . . ?
N42 C40 C48 110.3(4) . . ?
C49 C40 C48 111.6(5) . . ?
N42 C41 N41 102.6(4) . . ?
N42 C41 K5 134.2(3) . 1_545 ?
N41 C41 K5 120.5(3) . 1_545 ?
C43 C42 N41 106.6(4) . . ?
C43 C42 K2 98.1(3) . . ?
N41 C42 K2 117.4(3) . . ?
C42 C43 N42 106.7(4) . . ?
C42 C43 K2 59.9(2) . . ?
N42 C43 K2 125.5(3) . . ?
N41 C44 C45 113.3(3) . . ?
O4 C45 C46 111.1(3) . . ?
O4 C45 C44 111.3(3) . . ?
C46 C45 C44 109.6(4) . . ?
O4 C45 C47 109.8(4) . . ?
C46 C45 C47 108.2(4) . . ?
C44 C45 C47 106.6(3) . . ?
O4 C45 K3 42.27(18) . . ?
C46 C45 K3 99.3(3) . . ?
C44 C45 K3 147.8(3) . . ?
C47 C45 K3 76.1(2) . . ?
O4 C45 K4 45.45(18) . . ?
C46 C45 K4 156.5(3) . . ?
C44 C45 K4 84.2(2) . . ?
C47 C45 K4 84.5(3) . . ?
K3 C45 K4 63.87(8) . . ?
C45 C47 K3 78.1(2) . . ?
N52 C50 C59 112.3(5) . . ?
N52 C50 C581 119.2(7) . . ?
C59 C50 C581 119.8(7) . . ?
N52 C50 C58 105.7(6) . . ?
C59 C50 C58 106.5(6) . . ?
N51 C51 N52 101.8(4) . . ?
N51 C51 K7 101.6(3) . . ?
N52 C51 K7 121.7(3) . . ?
C53 C52 N51 107.4(5) . . ?
C52 C53 N52 106.2(5) . . ?
N51 C54 C55 116.9(4) . . ?
O5 C55 C56 111.3(4) . . ?
O5 C55 C54 112.8(3) . . ?
C56 C55 C54 110.1(4) . . ?
O5 C55 C57 110.0(4) . . ?
C56 C55 C57 107.5(4) . . ?
C54 C55 C57 104.8(4) . . ?
C55 C56 K8 81.3(3) . . ?
C55 C57 K5 83.9(3) . . ?
N62 C60 C68 112.4(5) . . ?
N62 C60 C69 110.6(4) . . ?
C68 C60 C69 112.3(5) . . ?
N62 C61 N61 102.3(4) . . ?
N62 C61 K8 129.4(3) . 1_455 ?
N61 C61 K8 123.8(3) . 1_455 ?
C63 C62 N61 106.4(4) . . ?
C63 C62 K6 99.9(3) . . ?
N61 C62 K6 114.7(3) . . ?
C62 C63 N62 107.6(4) . . ?
N61 C64 C65 114.4(4) . . ?
O6 C65 C66 111.6(4) . . ?
O6 C65 C67 110.5(4) . . ?
C66 C65 C67 108.7(4) . . ?
O6 C65 C64 110.9(4) . . ?
C66 C65 C64 109.4(4) . . ?
C67 C65 C64 105.5(4) . . ?
O6 C65 K5 41.78(19) . . ?
C66 C65 K5 98.0(3) . . ?
C67 C65 K5 79.1(3) . . ?
C64 C65 K5 148.5(3) . . ?
N72 C70 C79 109.8(4) . . ?
N72 C70 C78 111.7(4) . . ?
C79 C70 C78 112.8(4) . . ?
N71 C71 N72 102.8(3) . . ?
N71 C71 K3 118.4(3) . . ?
N72 C71 K3 132.7(3) . . ?
C73 C72 N71 106.6(4) . . ?
C73 C72 K6 104.5(3) . . ?
N71 C72 K6 114.7(3) . . ?
C72 C73 N72 106.3(4) . . ?
N71 C74 C75 114.4(3) . . ?
O7 C75 C77 111.6(4) . . ?
O7 C75 C76 110.2(3) . . ?
C77 C75 C76 109.0(4) . . ?
O7 C75 C74 110.4(3) . . ?
C77 C75 C74 106.8(3) . . ?
C76 C75 C74 108.8(4) . . ?
O7 C75 K8 41.89(18) . . ?
C77 C75 K8 80.3(2) . . ?
C76 C75 K8 96.5(2) . . ?
C74 C75 K8 149.2(3) . . ?
N82 C80 C89 113.0(5) . . ?
N82 C80 C88 109.2(5) . . ?
C89 C80 C88 111.5(5) . . ?
N81 C81 N82 103.8(4) . . ?
N81 C81 K6 114.2(3) . . ?
N82 C81 K6 125.5(3) . . ?
C83 C82 N81 107.9(5) . . ?
C82 C83 N82 105.7(5) . . ?
N81 C84 C85 115.3(4) . . ?
O8 C85 C87 111.1(4) . . ?
O8 C85 C86 110.2(4) . . ?
C87 C85 C86 108.7(4) . . ?
O8 C85 C84 111.1(4) . . ?
C87 C85 C84 109.3(4) . . ?
C86 C85 C84 106.3(4) . . ?
C85 C86 K7 82.9(3) . . ?
C85 C87 K8 83.5(2) . . ?
O100 C101 C102 107.8(5) . . ?
C101 C102 C103 101.9(6) . . ?
C104 C103 C102 105.0(5) . . ?
O100 C104 C103 106.6(5) . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.059