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#$Date: 2016-03-22 11:23:37 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178897 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/26/4112689.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_4112689
loop_
_publ_author_name
'Xuyang He'
'Bruce C. Noll'
'Alicia Beatty'
'Robert E. Mulvey'
'Kenneth W. Henderson'
_publ_contact_author_address
; 
 Department of Chemistry and Biochemistry
 University of Notre Dame
 Notre Dame, IN 46556
;
_publ_contact_author_email       Kenneth.W.Henderson.43@nd.edu
_publ_contact_author_fax         574.631.6652
_publ_contact_author_name        'Professor Kenneth W. Henderson'
_publ_contact_author_phone       574.631.8025
_publ_section_title
;
 Ketone Deprotonation Mediated by Mono- and Heterobimetallic Alkali and
 Alkaline Earth Metal Amide Bases: Structural Characterization of
 Potassium, Calcium, and Mixed Potassium-Calcium Enolates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7444
_journal_page_last               7445
_journal_paper_doi               10.1021/ja048750m
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C37 H47 Ca K O4'
_chemical_formula_weight         634.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.340(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3419(13)
_cell_length_b                   23.324(3)
_cell_length_c                   13.5278(16)
_cell_measurement_reflns_used    6410
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.39
_cell_volume                     3556.7(7)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35252
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.9811
_exptl_absorpt_correction_T_min  0.7656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         8853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0873P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1553
_reflns_number_gt                6163
_reflns_number_total             8853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja048750msi20040304_085106.cif
_cod_data_source_block           kwh1603m
_cod_database_code               4112689
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
CA1 K 0.47755(4) 0.531278(19) 0.12116(3) 0.01282(11) Uani 1 1 d .
O1 O 0.43251(13) 0.45150(7) 0.02420(11) 0.0182(3) Uani 1 1 d .
C1 C 0.32734(19) 0.42632(10) 0.03114(16) 0.0166(4) Uani 1 1 d .
K1 Ca 0.37166(5) 0.61509(2) -0.10820(4) 0.02922(15) Uani 1 1 d .
O2 O 0.37409(15) 0.61033(7) 0.08649(12) 0.0233(4) Uani 1 1 d .
C2 C 0.2267(2) 0.45539(10) 0.03655(18) 0.0228(5) Uani 1 1 d .
H2A H 0.2234 0.4972 0.0364 0.027 Uiso 1 1 d R
H2B H 0.1508 0.4356 0.0443 0.027 Uiso 1 1 d R
C3 C 0.32813(19) 0.36174(10) 0.03198(16) 0.0173(4) Uani 1 1 d .
O3 O 0.37205(14) 0.51441(7) -0.20704(12) 0.0206(3) Uani 1 1 d .
O4 O 0.37114(14) 0.51915(8) 0.26404(12) 0.0252(4) Uani 1 1 d .
C4 C 0.32006(19) 0.33162(10) -0.05784(16) 0.0178(4) Uani 1 1 d .
C5 C 0.3177(2) 0.27181(10) -0.05645(17) 0.0208(5) Uani 1 1 d .
H5A H 0.3102 0.2516 -0.1177 0.025 Uiso 1 1 calc R
C6 C 0.3261(2) 0.24102(10) 0.03197(18) 0.0233(5) Uani 1 1 d .
C7 C 0.3371(2) 0.27163(10) 0.12023(18) 0.0228(5) Uani 1 1 d .
H7A H 0.3437 0.2513 0.1814 0.027 Uiso 1 1 calc R
C8 C 0.3388(2) 0.33148(10) 0.12216(17) 0.0197(5) Uani 1 1 d .
C9 C 0.3192(2) 0.36242(10) -0.15606(17) 0.0223(5) Uani 1 1 d .
H9A H 0.3134 0.3343 -0.2102 0.027 Uiso 1 1 calc R
H9B H 0.3927 0.3845 -0.1566 0.027 Uiso 1 1 calc R
H9C H 0.2511 0.3884 -0.1652 0.027 Uiso 1 1 calc R
C10 C 0.3253(2) 0.17638(11) 0.0303(2) 0.0306(6) Uani 1 1 d .
H10A H 0.3320 0.1618 0.0987 0.037 Uiso 1 1 calc R
H10B H 0.3923 0.1625 -0.0028 0.037 Uiso 1 1 calc R
H10C H 0.2509 0.1628 -0.0059 0.037 Uiso 1 1 calc R
C11 C 0.3494(2) 0.36250(11) 0.22087(17) 0.0253(5) Uani 1 1 d .
H11A H 0.3553 0.3344 0.2751 0.030 Uiso 1 1 calc R
H11B H 0.2792 0.3866 0.2246 0.030 Uiso 1 1 calc R
H11C H 0.4206 0.3866 0.2269 0.030 Uiso 1 1 calc R
C12 C 0.3287(2) 0.66167(10) 0.09896(18) 0.0214(5) Uani 1 1 d .
C13 C 0.3619(2) 0.70989(11) 0.0553(2) 0.0298(6) Uani 1 1 d .
H13A H 0.4266 0.7109 0.0166 0.036 Uiso 1 1 d R
H13B H 0.3250 0.7485 0.0651 0.036 Uiso 1 1 d R
C14 C 0.2337(2) 0.66326(10) 0.16866(18) 0.0210(5) Uani 1 1 d .
C15 C 0.2652(2) 0.67614(11) 0.26943(19) 0.0280(5) Uani 1 1 d .
C16 C 0.1795(2) 0.67279(13) 0.3352(2) 0.0338(6) Uani 1 1 d .
H16A H 0.2009 0.6814 0.4034 0.041 Uiso 1 1 calc R
C17 C 0.0633(2) 0.65720(11) 0.3036(2) 0.0316(6) Uani 1 1 d .
C18 C 0.0339(2) 0.64550(11) 0.2041(2) 0.0299(6) Uani 1 1 d .
H18A H -0.0454 0.6351 0.1814 0.036 Uiso 1 1 calc R
C19 C 0.1166(2) 0.64849(10) 0.1359(2) 0.0250(5) Uani 1 1 d .
C20 C 0.3905(3) 0.69219(16) 0.3072(2) 0.0464(8) Uani 1 1 d .
H20A H 0.4393 0.6924 0.2518 0.056 Uiso 1 1 calc R
H20B H 0.4226 0.6642 0.3571 0.056 Uiso 1 1 calc R
H20C H 0.3913 0.7304 0.3374 0.056 Uiso 1 1 calc R
C21 C -0.0290(3) 0.65420(15) 0.3764(3) 0.0468(8) Uani 1 1 d .
H21A H 0.0082 0.6634 0.4434 0.056 Uiso 1 1 calc R
H21B H -0.0624 0.6154 0.3761 0.056 Uiso 1 1 calc R
H21C H -0.0924 0.6818 0.3569 0.056 Uiso 1 1 calc R
C22 C 0.0803(2) 0.63527(14) 0.0281(2) 0.0378(7) Uani 1 1 d .
H22A H -0.0043 0.6258 0.0185 0.045 Uiso 1 1 calc R
H22B H 0.1265 0.6026 0.0078 0.045 Uiso 1 1 calc R
H22C H 0.0952 0.6688 -0.0124 0.045 Uiso 1 1 calc R
C23 C 0.2810(2) 0.51120(10) -0.27752(17) 0.0188(5) Uani 1 1 d .
C24 C 0.2605(2) 0.46863(11) -0.34244(18) 0.0237(5) Uani 1 1 d .
H24A H 0.1907 0.4690 -0.3859 0.028 Uiso 1 1 d R
H24B H 0.3099 0.4357 -0.3383 0.028 Uiso 1 1 d R
C25 C 0.19744(19) 0.56152(10) -0.28156(16) 0.0190(5) Uani 1 1 d .
C26 C 0.0925(2) 0.55773(10) -0.23477(17) 0.0209(5) Uani 1 1 d .
C27 C 0.0177(2) 0.60484(11) -0.2368(2) 0.0267(5) Uani 1 1 d .
H27A H -0.0526 0.6023 -0.2048 0.032 Uiso 1 1 calc R
C28 C 0.0423(2) 0.65578(11) -0.2842(2) 0.0323(6) Uani 1 1 d .
C29 C 0.1464(2) 0.65888(11) -0.3291(2) 0.0332(6) Uani 1 1 d .
H29A H 0.1653 0.6935 -0.3607 0.040 Uiso 1 1 calc R
C30 C 0.2239(2) 0.61243(11) -0.32909(19) 0.0248(5) Uani 1 1 d .
C31 C 0.0607(2) 0.50303(11) -0.1848(2) 0.0270(5) Uani 1 1 d .
H31A H -0.0145 0.5082 -0.1566 0.032 Uiso 1 1 calc R
H31B H 0.1233 0.4934 -0.1316 0.032 Uiso 1 1 calc R
H31C H 0.0526 0.4719 -0.2338 0.032 Uiso 1 1 calc R
C32 C -0.0427(3) 0.70566(13) -0.2878(3) 0.0523(9) Uani 1 1 d .
H32A H -0.0112 0.7375 -0.3241 0.063 Uiso 1 1 calc R
H32B H -0.0524 0.7180 -0.2199 0.063 Uiso 1 1 calc R
H32C H -0.1198 0.6939 -0.3216 0.063 Uiso 1 1 calc R
C33 C 0.3352(2) 0.61712(12) -0.3817(2) 0.0344(6) Uani 1 1 d .
H33A H 0.3395 0.6555 -0.4107 0.041 Uiso 1 1 calc R
H33B H 0.3327 0.5883 -0.4346 0.041 Uiso 1 1 calc R
H33C H 0.4052 0.6106 -0.3338 0.041 Uiso 1 1 calc R
C34 C 0.2437(2) 0.51793(11) 0.26792(18) 0.0251(5) Uani 1 1 d .
H34A H 0.2066 0.4883 0.2223 0.030 Uiso 1 1 calc R
H34B H 0.2083 0.5556 0.2481 0.030 Uiso 1 1 calc R
C35 C 0.2244(2) 0.50415(15) 0.3743(2) 0.0387(7) Uani 1 1 d .
H35A H 0.1603 0.4756 0.3768 0.046 Uiso 1 1 calc R
H35B H 0.2043 0.5391 0.4104 0.046 Uiso 1 1 calc R
C36 C 0.3439(3) 0.47977(13) 0.4176(2) 0.0360(6) Uani 1 1 d .
H36A H 0.3577 0.4859 0.4904 0.043 Uiso 1 1 calc R
H36B H 0.3498 0.4383 0.4032 0.043 Uiso 1 1 calc R
C37 C 0.4285(2) 0.51407(12) 0.36400(18) 0.0288(6) Uani 1 1 d .
H37A H 0.4421 0.5523 0.3949 0.035 Uiso 1 1 calc R
H37B H 0.5056 0.4941 0.3648 0.035 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 CA1 O3 150.35(6) . 3_665
O2 CA1 O1 118.35(6) . .
O3 CA1 O1 91.12(6) 3_665 .
O2 CA1 O1 87.08(6) . 3_665
O3 CA1 O1 98.06(6) 3_665 3_665
O1 CA1 O1 75.56(6) . 3_665
O2 CA1 O4 88.10(6) . .
O3 CA1 O4 87.02(6) 3_665 .
O1 CA1 O4 105.27(6) . .
O1 CA1 O4 174.86(6) 3_665 .
O2 CA1 C1 108.35(6) . .
O3 CA1 C1 100.39(6) 3_665 .
O1 CA1 C1 22.27(5) . .
O1 CA1 C1 94.34(6) 3_665 .
O4 CA1 C1 85.49(6) . .
O2 CA1 C1 89.69(6) . 3_665
O3 CA1 C1 86.67(6) 3_665 3_665
O1 CA1 C1 90.48(5) . 3_665
O1 CA1 C1 18.68(5) 3_665 3_665
O4 CA1 C1 163.13(6) . 3_665
C1 CA1 C1 111.04(4) . 3_665
O2 CA1 C9 75.85(6) . 3_665
O3 CA1 C9 78.87(6) 3_665 3_665
O1 CA1 C9 141.01(6) . 3_665
O1 CA1 C9 68.85(5) 3_665 3_665
O4 CA1 C9 111.62(6) . 3_665
C1 CA1 C9 162.71(6) . 3_665
C1 CA1 C9 51.73(5) 3_665 3_665
O2 CA1 C37 99.39(6) . .
O3 CA1 C37 68.82(6) 3_665 .
O1 CA1 C37 113.81(6) . .
O1 CA1 C37 163.27(6) 3_665 .
O4 CA1 C37 20.61(6) . .
C1 CA1 C37 98.16(6) . .
C1 CA1 C37 144.94(6) 3_665 .
C9 CA1 C37 97.63(6) 3_665 .
O2 CA1 C23 138.11(6) . 3_665
O3 CA1 C23 12.25(6) 3_665 3_665
O1 CA1 C23 103.34(6) . 3_665
O1 CA1 C23 100.11(5) 3_665 3_665
O4 CA1 C23 84.69(6) . 3_665
C1 CA1 C23 112.10(6) . 3_665
C1 CA1 C23 85.83(5) 3_665 3_665
C9 CA1 C23 68.84(6) 3_665 3_665
C37 CA1 C23 64.86(6) . 3_665
O2 CA1 C2 87.61(6) . .
O3 CA1 C2 119.05(6) 3_665 .
O1 CA1 C2 43.15(5) . .
O1 CA1 C2 103.26(6) 3_665 .
O4 CA1 C2 74.74(6) . .
C1 CA1 C2 22.88(5) . .
C1 CA1 C2 121.88(6) 3_665 .
C9 CA1 C2 161.79(6) 3_665 .
C37 CA1 C2 92.46(6) . .
C23 CA1 C2 129.35(6) 3_665 .
O2 CA1 C12 7.75(6) . .
O3 CA1 C12 143.21(6) 3_665 .
O1 CA1 C12 125.67(6) . .
O1 CA1 C12 91.71(6) 3_665 .
O4 CA1 C12 83.70(6) . .
C1 CA1 C12 114.19(6) . .
C1 CA1 C12 92.08(6) 3_665 .
C9 CA1 C12 71.80(6) 3_665 .
C37 CA1 C12 93.25(6) . .
C23 CA1 C12 130.98(6) 3_665 .
C2 CA1 C12 92.60(6) . .
C1 O1 CA1 117.19(13) . .
C1 O1 CA1 127.25(13) . 3_665
CA1 O1 CA1 104.44(6) . 3_665
C1 O1 K1 113.22(13) . 3_665
CA1 O1 K1 95.71(5) . 3_665
CA1 O1 K1 92.05(5) 3_665 3_665
C2 C1 O1 123.6(2) . .
C2 C1 C3 120.7(2) . .
O1 C1 C3 115.69(18) . .
C2 C1 CA1 90.76(15) . .
O1 C1 CA1 40.54(9) . .
C3 C1 CA1 140.51(14) . .
C2 C1 CA1 120.81(16) . 3_665
O1 C1 CA1 34.07(9) . 3_665
C3 C1 CA1 107.30(13) . 3_665
CA1 C1 CA1 68.96(4) . 3_665
O2 K1 O3 117.25(5) . .
O2 K1 O1 69.86(5) . 3_665
O3 K1 O1 71.29(5) . 3_665
O2 K1 C12 25.06(5) . .
O3 K1 C12 139.66(6) . .
O1 K1 C12 91.38(5) 3_665 .
O2 K1 C13 47.32(6) . .
O3 K1 C13 164.39(6) . .
O1 K1 C13 100.96(6) 3_665 .
C12 K1 C13 24.89(6) . .
O2 K1 C25 131.59(6) . .
O3 K1 C25 47.38(5) . .
O1 K1 C25 118.60(5) 3_665 .
C12 K1 C25 131.63(6) . .
C13 K1 C25 137.34(7) . .
O2 K1 CA1 35.27(4) . .
O3 K1 CA1 86.48(4) . .
O1 K1 CA1 38.72(3) 3_665 .
C12 K1 CA1 60.12(5) . .
C13 K1 CA1 79.47(5) . .
C25 K1 CA1 121.73(4) . .
O2 K1 CA1 93.03(4) . 3_665
O3 K1 CA1 34.71(3) . 3_665
O1 K1 CA1 36.71(3) 3_665 3_665
C12 K1 CA1 118.04(5) . 3_665
C13 K1 CA1 135.31(5) . 3_665
C25 K1 CA1 81.90(4) . 3_665
CA1 K1 CA1 57.970(14) . 3_665
C12 O2 CA1 159.22(15) . .
C12 O2 K1 97.37(13) . .
CA1 O2 K1 101.20(6) . .
C1 C2 CA1 66.36(13) . .
C4 C3 C8 119.6(2) . .
C4 C3 C1 119.75(19) . .
C8 C3 C1 120.6(2) . .
C23 O3 CA1 146.92(15) . 3_665
C23 O3 K1 111.13(13) . .
CA1 O3 K1 101.58(6) 3_665 .
C37 O4 C34 108.22(17) . .
C37 O4 CA1 123.36(14) . .
C34 O4 CA1 128.38(13) . .
C5 C4 C3 119.4(2) . .
C5 C4 C9 119.3(2) . .
C3 C4 C9 121.3(2) . .
C6 C5 C4 121.9(2) . .
C7 C6 C5 117.8(2) . .
C7 C6 C10 121.9(2) . .
C5 C6 C10 120.3(2) . .
C6 C7 C8 122.1(2) . .
C7 C8 C3 119.1(2) . .
C7 C8 C11 119.6(2) . .
C3 C8 C11 121.2(2) . .
C4 C9 CA1 106.74(14) . 3_665
O2 C12 C13 124.8(2) . .
O2 C12 C14 114.7(2) . .
C13 C12 C14 120.6(2) . .
O2 C12 K1 57.57(11) . .
C13 C12 K1 79.39(16) . .
C14 C12 K1 140.33(15) . .
O2 C12 CA1 13.02(10) . .
C13 C12 CA1 127.85(17) . .
C14 C12 CA1 109.95(14) . .
K1 C12 CA1 69.35(5) . .
C12 C13 K1 75.73(15) . .
C19 C14 C15 119.5(2) . .
C19 C14 C12 121.0(2) . .
C15 C14 C12 119.3(2) . .
C16 C15 C14 119.2(2) . .
C16 C15 C20 119.9(2) . .
C14 C15 C20 120.9(2) . .
C17 C16 C15 121.7(3) . .
C18 C17 C16 118.1(2) . .
C18 C17 C21 121.1(3) . .
C16 C17 C21 120.8(3) . .
C17 C18 C19 122.1(2) . .
C18 C19 C14 119.4(2) . .
C18 C19 C22 120.1(2) . .
C14 C19 C22 120.5(2) . .
O3 C23 C24 125.6(2) . .
O3 C23 C25 114.7(2) . .
C24 C23 C25 119.7(2) . .
O3 C23 CA1 20.83(10) . 3_665
C24 C23 CA1 105.18(16) . 3_665
C25 C23 CA1 134.97(15) . 3_665
C30 C25 C26 119.6(2) . .
C30 C25 C23 120.8(2) . .
C26 C25 C23 119.6(2) . .
C30 C25 K1 81.78(14) . .
C26 C25 K1 100.45(14) . .
C23 C25 K1 86.65(13) . .
C27 C26 C25 119.1(2) . .
C27 C26 C31 120.2(2) . .
C25 C26 C31 120.7(2) . .
C26 C27 C28 122.1(2) . .
C29 C28 C27 118.0(2) . .
C29 C28 C32 121.2(3) . .
C27 C28 C32 120.8(3) . .
C28 C29 C30 121.7(2) . .
C29 C30 C25 119.5(2) . .
C29 C30 C33 120.0(2) . .
C25 C30 C33 120.5(2) . .
O4 C34 C35 106.7(2) . .
O4 C34 CA1 32.63(9) . .
C35 C34 CA1 139.19(16) . .
C34 C35 C36 103.2(2) . .
C37 C36 C35 101.8(2) . .
O4 C37 C36 104.6(2) . .
O4 C37 CA1 36.04(9) . .
C36 C37 CA1 135.24(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
CA1 O2 2.2080(16) .
CA1 O3 2.2265(16) 3_665
CA1 O1 2.3013(16) .
CA1 O1 2.3477(16) 3_665
CA1 O4 2.4058(17) .
CA1 C1 3.150(2) .
CA1 C1 3.336(2) 3_665
CA1 C9 3.383(2) 3_665
CA1 C37 3.416(2) .
CA1 C23 3.417(2) 3_665
CA1 C2 3.438(2) .
CA1 C12 3.475(2) .
O1 C1 1.342(3) .
O1 CA1 2.3477(16) 3_665
O1 K1 2.8424(16) 3_665
C1 C2 1.337(3) .
C1 C3 1.506(3) .
C1 CA1 3.336(2) 3_665
K1 O2 2.6332(18) .
K1 O3 2.7025(17) .
K1 O1 2.8424(16) 3_665
K1 C12 3.094(2) .
K1 C13 3.138(3) .
K1 C25 3.153(2) .
K1 CA1 3.8309(8) 3_665
O2 C12 1.322(3) .
C3 C4 1.398(3) .
C3 C8 1.403(3) .
O3 C23 1.328(3) .
O3 CA1 2.2265(16) 3_665
O4 C37 1.439(3) .
O4 C34 1.452(3) .
C4 C5 1.395(3) .
C4 C9 1.510(3) .
C5 C6 1.389(3) .
C6 C7 1.385(3) .
C6 C10 1.508(3) .
C7 C8 1.396(3) .
C8 C11 1.512(3) .
C9 CA1 3.383(2) 3_665
C12 C13 1.344(3) .
C12 C14 1.508(3) .
C14 C19 1.396(3) .
C14 C15 1.403(3) .
C15 C16 1.391(4) .
C15 C20 1.503(4) .
C16 C17 1.388(4) .
C17 C18 1.378(4) .
C17 C21 1.516(4) .
C18 C19 1.387(4) .
C19 C22 1.503(4) .
C23 C24 1.329(3) .
C23 C25 1.506(3) .
C23 CA1 3.417(2) 3_665
C25 C30 1.398(3) .
C25 C26 1.411(3) .
C26 C27 1.387(3) .
C26 C31 1.506(3) .
C27 C28 1.393(4) .
C28 C29 1.388(4) .
C28 C32 1.508(4) .
C29 C30 1.395(3) .
C30 C33 1.521(4) .
C34 C35 1.514(4) .
C35 C36 1.526(4) .
C36 C37 1.497(4) .
