#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/03/7100379.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_7100379
loop_
_publ_author_name
'Polly Arnold'
'Mark Rodden'
'Claire Wilson'
_publ_section_title
;
Thermally stable potassium N-heterocyclic carbene
complexes with alkoxide ligands, and a polymeric crystal structure with
distorted, bridging carbenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b418302a
_journal_year                    2005
_chemical_formula_sum            'C84 H144 K8 N16 O93'
_chemical_formula_weight         1834.96
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                101.281(4)
_cell_angle_beta                 97.104(4)
_cell_angle_gamma                102.741(4)
_cell_formula_units_Z            1
_cell_length_a                   10.675(3)
_cell_length_b                   13.281(3)
_cell_length_c                   19.726(5)
_cell_measurement_temperature    150(2)
_cell_volume                     2634.1(12)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.157
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               7100379
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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
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_
_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) . ?
