#------------------------------------------------------------------------------
#$Date: 2016-02-04 03:03:19 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175627 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/47/4344768.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_4344768
loop_
_publ_author_name
'Sun, Yangyang'
'Xiong, Jiao'
'Dai, Zhongran'
'Pan, Xiaobo'
'Tang, Ning'
'Wu, Jincai'
_publ_section_title
;
 Stereoselective Alkali-Metal Catalysts for Highly Isotactic
 Poly(rac-lactide) Synthesis.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              136
_journal_paper_doi               10.1021/acs.inorgchem.5b02709
_journal_volume                  55
_journal_year                    2015
_chemical_formula_moiety         'C40 H53 K O7'
_chemical_formula_sum            'C40 H53 K O7'
_chemical_formula_weight         684.92
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_date             2015-06-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.147(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2808(13)
_cell_length_b                   22.016(2)
_cell_length_c                   19.332(3)
_cell_measurement_reflns_used    2468
_cell_measurement_temperature    290.92(10)
_cell_measurement_theta_max      24.7000
_cell_measurement_theta_min      3.7230
_cell_volume                     3846.5(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      290.92(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measurement_details
;
  1 omega  -15.00   11.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3571  -99.0000  120.0000 26

  2 omega  -13.00   26.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3571  -99.0000  -60.0000 39

  3 omega  -49.00   19.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  -57.0000  120.0000 68

  4 omega   -2.00   89.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946   57.0000  -90.0000 91

  5 omega   40.00   72.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  178.0000   90.0000 32
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0619964000
_diffrn_orient_matrix_UB_12      -0.0161499000
_diffrn_orient_matrix_UB_13      -0.0198312000
_diffrn_orient_matrix_UB_21      0.0316039000
_diffrn_orient_matrix_UB_22      0.0005422000
_diffrn_orient_matrix_UB_23      -0.0301094000
_diffrn_orient_matrix_UB_31      0.0364416000
_diffrn_orient_matrix_UB_32      -0.0278655000
_diffrn_orient_matrix_UB_33      0.0108856000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19025
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         3.38
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0833
_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)+(0.0940P)²+1.6210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2463
_reflns_number_gt                4678
_reflns_number_total             8488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02709_si_005.cif
_cod_data_source_block           sunyy1211
_cod_original_cell_volume        3846.6(8)
_cod_database_code               4344768
_reflns_odcompleteness_completeness 94.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C38(H38A,H38B), C39(H39A,H39B), C32(H32A,H32B), C37(H37A,
 H37B), C36(H36A,H36B), C31(H31A,H31B), C34(H34A,H34B), C35(H35A,H35B),
 C29(H29A,H29B), C40(H40A,H40B), C30(H30A,H30B)
2.b Me refined as rotating group:
 C23(H23A,H23B,H23C)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C19(H19), C14(H14), C18(H18), C17(H17), C9(H9), C5(H5), C16(H16),
 C10(H10), C11(H11), C12(H12)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C22(H22A,H22B,
 H22C), C28(H28A,H28B,H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_calc_flag
_atom_site_refinement_flags_posn
K1 K 1.04163(9) 0.51895(3) 0.26218(4) 0.0412(2) Uani 1 d .
O1 O 0.9679(3) 0.62255(9) 0.21431(13) 0.0429(6) Uani 1 d .
C7 C 1.1007(4) 0.73038(13) 0.28310(17) 0.0312(7) Uani 1 d .
O3 O 0.9117(3) 0.40945(11) 0.18754(15) 0.0534(7) Uani 1 d .
C6 C 0.9679(3) 0.72950(14) 0.22086(16) 0.0296(7) Uani 1 d .
C2 C 0.7945(4) 0.67861(12) 0.12374(16) 0.0286(7) Uani 1 d .
C4 C 0.7894(3) 0.78999(12) 0.13484(16) 0.0257(6) Uani 1 d .
C21 C 0.7192(4) 0.85077(13) 0.10615(17) 0.0309(7) Uani 1 d .
C3 C 0.7373(3) 0.73543(12) 0.10031(16) 0.0280(7) Uani 1 d .
H3 H 0.6593 0.7374 0.0589 0.034 Uiso 1 calc R
C20 C 1.0864(4) 0.73681(13) 0.35289(17) 0.0319(7) Uani 1 d .
C15 C 1.2151(4) 0.74203(14) 0.41078(17) 0.0352(8) Uani 1 d .
C13 C 1.3736(4) 0.73492(14) 0.32896(18) 0.0338(7) Uani 1 d .
C8 C 1.2444(4) 0.72846(14) 0.27093(18) 0.0340(7) Uani 1 d .
C19 C 0.9428(4) 0.73918(14) 0.36822(18) 0.0353(8) Uani 1 d .
H19 H 0.8567 0.7361 0.3308 0.042 Uiso 1 calc R
C1 C 0.9131(4) 0.67363(13) 0.18802(17) 0.0323(7) Uani 1 d .
C14 C 1.3558(4) 0.74120(15) 0.39725(19) 0.0402(8) Uani 1 d .
H14 H 1.4402 0.7450 0.4354 0.048 Uiso 1 calc R
O6 O 1.2396(4) 0.57170(12) 0.37890(17) 0.0659(9) Uani 1 d .
O5 O 1.3629(4) 0.52043(12) 0.27530(19) 0.0677(9) Uani 1 d .
C18 C 0.9301(4) 0.74574(16) 0.43574(19) 0.0444(9) Uani 1 d .
H18 H 0.8343 0.7472 0.4454 0.053 Uiso 1 calc R
C17 C 1.0571(5) 0.75064(17) 0.4933(2) 0.0509(10) Uani 1 d .
H17 H 1.0444 0.7554 0.5404 0.061 Uiso 1 calc R
O2 O 0.7778(3) 0.46123(12) 0.28599(19) 0.0664(9) Uani 1 d .
C9 C 1.2663(4) 0.71986(15) 0.20138(19) 0.0401(8) Uani 1 d .
H9 H 1.1840 0.7148 0.1624 0.048 Uiso 1 calc R
C25 C 0.7347(4) 0.62068(13) 0.08207(18) 0.0378(8) Uani 1 d .
C24 C 0.7224(6) 0.85924(17) 0.0283(2) 0.0600(12) Uani 1 d .
H24A H 0.8252 0.8589 0.0234 0.090 Uiso 1 calc GR
H24B H 0.6765 0.8982 0.0113 0.090 Uiso 1 calc GR
H24C H 0.6676 0.8261 0.0001 0.090 Uiso 1 calc GR
C5 C 0.9057(4) 0.78526(13) 0.19485(17) 0.0299(7) Uani 1 d .
H5 H 0.9442 0.8214 0.2190 0.036 Uiso 1 calc R
C27 C 0.6162(5) 0.63402(15) 0.01246(19) 0.0468(10) Uani 1 d .
H27A H 0.5289 0.6525 0.0244 0.070 Uiso 1 calc GR
H27B H 0.5877 0.5960 -0.0133 0.070 Uiso 1 calc GR
H27C H 0.6575 0.6620 -0.0174 0.070 Uiso 1 calc GR
O7 O 0.9773(4) 0.52365(13) 0.40131(18) 0.0732(10) Uani 1 d .
O4 O 1.1709(4) 0.45863(13) 0.16228(16) 0.0661(9) Uani 1 d .
C16 C 1.1946(5) 0.74862(16) 0.48150(19) 0.0443(9) Uani 1 d .
H16 H 1.2781 0.7516 0.5203 0.053 Uiso 1 calc R
C10 C 1.4065(4) 0.71899(17) 0.1911(2) 0.0483(10) Uani 1 d .
H10 H 1.4204 0.7131 0.1444 0.058 Uiso 1 calc R
C11 C 1.5326(5) 0.72655(19) 0.2477(2) 0.0534(10) Uani 1 d .
H11 H 1.6286 0.7263 0.2382 0.064 Uiso 1 calc R
C23 C 0.8008(5) 0.90483(16) 0.1465(2) 0.0573(12) Uani 1 d .
H23A H 0.7996 0.9015 0.1969 0.086 Uiso 1 calc GR
H23B H 0.7517 0.9426 0.1272 0.086 Uiso 1 calc GR
H23C H 0.9034 0.9051 0.1413 0.086 Uiso 1 calc GR
C12 C 1.5178(4) 0.73411(17) 0.3147(2) 0.0476(9) Uani 1 d .
H12 H 1.6029 0.7389 0.3523 0.057 Uiso 1 calc R
C26 C 0.6618(5) 0.57966(16) 0.1276(2) 0.0525(11) Uani 1 d .
H26A H 0.7331 0.5701 0.1720 0.079 Uiso 1 calc GR
H26B H 0.6293 0.5420 0.1017 0.079 Uiso 1 calc GR
H26C H 0.5761 0.6005 0.1383 0.079 Uiso 1 calc GR
C22 C 0.5565(5) 0.85321(18) 0.1092(3) 0.0627(12) Uani 1 d .
H22A H 0.5030 0.8197 0.0811 0.094 Uiso 1 calc GR
H22B H 0.5138 0.8920 0.0897 0.094 Uiso 1 calc GR
H22C H 0.5481 0.8494 0.1586 0.094 Uiso 1 calc GR
C28 C 0.8638(5) 0.58698(16) 0.0617(2) 0.0491(10) Uani 1 d .
H28A H 0.9121 0.6139 0.0335 0.074 Uiso 1 calc GR
H28B H 0.8263 0.5508 0.0338 0.074 Uiso 1 calc GR
H28C H 0.9355 0.5747 0.1049 0.074 Uiso 1 calc GR
C33 C 0.9478(7) 0.40361(19) 0.1215(2) 0.0715(15) Uani 1 d .
H33A H 0.9088 0.4386 0.0907 0.086 Uiso 1 calc R
H33B H 0.9044 0.3659 0.0976 0.086 Uiso 1 calc R
C38 C 1.3934(6) 0.5739(2) 0.3830(3) 0.0801(18) Uani 1 d .
H38A H 1.4427 0.5374 0.4076 0.096 Uiso 1 calc R
H38B H 1.4375 0.6104 0.4094 0.096 Uiso 1 calc R
C39 C 1.2121(7) 0.5727(2) 0.4456(3) 0.0846(18) Uani 1 d .
H39A H 1.2625 0.6076 0.4730 0.102 Uiso 1 calc R
H39B H 1.2476 0.5348 0.4715 0.102 Uiso 1 calc R
C32 C 0.7575(5) 0.40136(18) 0.1833(3) 0.0704(15) Uani 1 d .
H32A H 0.7236 0.3620 0.1607 0.084 Uiso 1 calc R
H32B H 0.6999 0.4343 0.1549 0.084 Uiso 1 calc R
C37 C 1.4105(6) 0.5760(2) 0.3091(3) 0.0868(19) Uani 1 d .
H37A H 1.3508 0.6098 0.2835 0.104 Uiso 1 calc R
H37B H 1.5155 0.5833 0.3086 0.104 Uiso 1 calc R
C36 C 1.3810(7) 0.5185(3) 0.2049(3) 0.0967(19) Uani 1 d .
H36A H 1.4867 0.5241 0.2045 0.116 Uiso 1 calc R
H36B H 1.3238 0.5518 0.1769 0.116 Uiso 1 calc R
C31 C 0.7376(5) 0.40285(19) 0.2570(3) 0.0731(15) Uani 1 d .
H31A H 0.6332 0.3942 0.2574 0.088 Uiso 1 calc R
H31B H 0.8006 0.3715 0.2858 0.088 Uiso 1 calc R
C34 C 1.1122(7) 0.4015(2) 0.1347(3) 0.0750(15) Uani 1 d .
H34A H 1.1511 0.3689 0.1691 0.090 Uiso 1 calc R
H34B H 1.1426 0.3928 0.0898 0.090 Uiso 1 calc R
C35 C 1.3286(7) 0.4595(3) 0.1731(3) 0.0962(19) Uani 1 d .
H35A H 1.3576 0.4542 0.1273 0.115 Uiso 1 calc R
H35B H 1.3727 0.4260 0.2052 0.115 Uiso 1 calc R
C29 C 0.8200(7) 0.5270(2) 0.3857(3) 0.0905(18) Uani 1 d .
H29A H 0.7860 0.5603 0.3514 0.109 Uiso 1 calc R
H29B H 0.7866 0.5362 0.4297 0.109 Uiso 1 calc R
C40 C 1.0474(7) 0.5784(2) 0.4348(3) 0.0884(18) Uani 1 d .
H40A H 1.0211 0.5845 0.4811 0.106 Uiso 1 calc R
H40B H 1.0120 0.6140 0.4044 0.106 Uiso 1 calc R
C30 C 0.7538(7) 0.4682(2) 0.3551(3) 0.0900(18) Uani 1 d .
H30A H 0.8000 0.4340 0.3855 0.108 Uiso 1 calc R
H30B H 0.6463 0.4678 0.3533 0.108 Uiso 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'
K K 0.2009 0.2494 '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'
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
O1 K1 O3 121.48(8) . .
O1 K1 O6 89.67(8) . .
O1 K1 O5 102.08(8) . .
O1 K1 O2 106.86(9) . .
O1 K1 O7 102.43(9) . .
O1 K1 O4 107.41(9) . .
O1 K1 C23 165.12(9) . 2_745
O1 K1 C29 93.00(11) . .
O3 K1 O5 110.41(9) . .
O3 K1 C23 73.31(9) . 2_745
O3 K1 C29 97.96(12) . .
O6 K1 O3 148.85(8) . .
O6 K1 O5 57.40(11) . .
O6 K1 O2 118.43(11) . .
O6 K1 O7 58.26(11) . .
O6 K1 O4 116.13(11) . .
O6 K1 C23 75.55(9) . 2_745
O6 K1 C29 79.01(13) . .
O5 K1 C23 68.65(10) . 2_745
O5 K1 C29 133.24(13) . .
O2 K1 O3 56.39(9) . .
O2 K1 O5 150.81(8) . .
O2 K1 C23 82.25(10) . 2_745
O2 K1 C29 42.33(12) . .
O7 K1 O3 109.86(9) . .
O7 K1 O5 109.90(11) . .
O7 K1 O2 60.30(10) . .
O7 K1 C23 71.44(11) . 2_745
O7 K1 C29 23.42(12) . .
O4 K1 O3 57.80(9) . .
O4 K1 O5 58.90(10) . .
O4 K1 O2 114.16(10) . .
O4 K1 O7 149.71(9) . .
O4 K1 C23 78.34(10) . 2_745
O4 K1 C29 153.99(11) . .
C23 K1 C29 85.97(13) 2_745 .
C1 O1 K1 172.9(2) . .
C20 C7 C6 122.1(3) . .
C20 C7 C8 117.9(3) . .
C8 C7 C6 119.9(3) . .
C33 O3 K1 111.6(2) . .
C33 O3 C32 112.5(4) . .
C32 O3 K1 115.3(2) . .
C1 C6 C7 120.6(3) . .
C5 C6 C7 118.0(3) . .
C5 C6 C1 121.4(3) . .
C3 C2 C1 120.0(3) . .
C3 C2 C25 120.5(3) . .
C1 C2 C25 119.5(3) . .
C3 C4 C21 120.1(3) . .
C5 C4 C21 123.3(3) . .
C5 C4 C3 116.6(3) . .
C24 C21 C4 111.2(3) . .
C24 C21 C23 106.9(3) . .
C24 C21 C22 106.0(3) . .
C23 C21 C4 112.0(3) . .
C22 C21 C4 111.0(3) . .
C22 C21 C23 109.5(3) . .
C2 C3 C4 123.3(3) . .
C2 C3 H3 118.4 . .
C4 C3 H3 118.4 . .
C7 C20 C15 121.0(3) . .
C7 C20 C19 120.2(3) . .
C19 C20 C15 118.8(3) . .
C14 C15 C20 120.0(3) . .
C14 C15 C16 121.1(3) . .
C16 C15 C20 118.9(3) . .
C14 C13 C8 119.6(3) . .
C14 C13 C12 120.7(3) . .
C12 C13 C8 119.7(3) . .
C7 C8 C13 121.1(3) . .
C7 C8 C9 120.6(3) . .
C9 C8 C13 118.3(3) . .
C20 C19 H19 120.1 . .
C18 C19 C20 119.8(3) . .
C18 C19 H19 120.1 . .
O1 C1 C6 120.6(3) . .
O1 C1 C2 123.5(3) . .
C6 C1 C2 115.9(3) . .
C15 C14 H14 119.8 . .
C13 C14 C15 120.4(3) . .
C13 C14 H14 119.8 . .
C38 O6 K1 121.7(3) . .
C39 O6 K1 122.2(3) . .
C39 O6 C38 110.4(4) . .
C37 O5 K1 104.7(3) . .
C36 O5 K1 105.0(3) . .
C36 O5 C37 112.3(4) . .
C19 C18 H18 119.2 . .
C19 C18 C17 121.7(4) . .
C17 C18 H18 119.2 . .
C18 C17 H17 119.6 . .
C16 C17 C18 120.8(3) . .
C16 C17 H17 119.6 . .
C31 O2 K1 119.5(3) . .
C30 O2 K1 115.2(3) . .
C30 O2 C31 112.9(4) . .
C8 C9 H9 120.4 . .
C10 C9 C8 119.3(3) . .
C10 C9 H9 120.4 . .
C2 C25 C27 113.2(3) . .
C26 C25 C2 110.1(3) . .
C26 C25 C27 106.9(3) . .
C26 C25 C28 109.7(3) . .
C28 C25 C2 108.9(3) . .
C28 C25 C27 108.0(3) . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C6 C5 H5 118.6 . .
C4 C5 C6 122.8(3) . .
C4 C5 H5 118.6 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 O7 K1 102.9(3) . .
C29 O7 C40 112.7(4) . .
C40 O7 K1 106.2(3) . .
C34 O4 K1 119.0(3) . .
C34 O4 C35 110.9(4) . .
C35 O4 K1 118.2(3) . .
C15 C16 H16 119.9 . .
C17 C16 C15 120.1(3) . .
C17 C16 H16 119.9 . .
C9 C10 H10 118.9 . .
C9 C10 C11 122.3(4) . .
C11 C10 H10 118.9 . .
C10 C11 H11 119.6 . .
C12 C11 C10 120.7(4) . .
C12 C11 H11 119.6 . .
K1 C23 H23A 67.7 2_755 .
K1 C23 H23B 70.2 2_755 .
K1 C23 H23C 73.8 2_755 .
C21 C23 K1 176.4(3) . 2_755
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C13 C12 H12 120.2 . .
C11 C12 C13 119.6(3) . .
C11 C12 H12 120.2 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O3 C33 H33A 110.3 . .
O3 C33 H33B 110.3 . .
O3 C33 C34 107.2(4) . .
H33A C33 H33B 108.5 . .
C34 C33 H33A 110.3 . .
C34 C33 H33B 110.3 . .
O6 C38 H38A 110.5 . .
O6 C38 H38B 110.5 . .
O6 C38 C37 106.0(4) . .
H38A C38 H38B 108.7 . .
C37 C38 H38A 110.5 . .
C37 C38 H38B 110.5 . .
O6 C39 H39A 110.6 . .
O6 C39 H39B 110.6 . .
O6 C39 C40 105.8(4) . .
H39A C39 H39B 108.7 . .
C40 C39 H39A 110.6 . .
C40 C39 H39B 110.6 . .
O3 C32 H32A 110.4 . .
O3 C32 H32B 110.4 . .
O3 C32 C31 106.6(4) . .
H32A C32 H32B 108.6 . .
C31 C32 H32A 110.4 . .
C31 C32 H32B 110.4 . .
O5 C37 C38 109.3(4) . .
O5 C37 H37A 109.8 . .
O5 C37 H37B 109.8 . .
C38 C37 H37A 109.8 . .
C38 C37 H37B 109.8 . .
H37A C37 H37B 108.3 . .
O5 C36 H36A 109.8 . .
O5 C36 H36B 109.8 . .
O5 C36 C35 109.2(4) . .
H36A C36 H36B 108.3 . .
C35 C36 H36A 109.8 . .
C35 C36 H36B 109.8 . .
O2 C31 C32 108.8(4) . .
O2 C31 H31A 109.9 . .
O2 C31 H31B 109.9 . .
C32 C31 H31A 109.9 . .
C32 C31 H31B 109.9 . .
H31A C31 H31B 108.3 . .
O4 C34 C33 109.1(4) . .
O4 C34 H34A 109.9 . .
O4 C34 H34B 109.9 . .
C33 C34 H34A 109.9 . .
C33 C34 H34B 109.9 . .
H34A C34 H34B 108.3 . .
O4 C35 C36 107.6(5) . .
O4 C35 H35A 110.2 . .
O4 C35 H35B 110.2 . .
C36 C35 H35A 110.2 . .
C36 C35 H35B 110.2 . .
H35A C35 H35B 108.5 . .
K1 C29 H29A 74.1 . .
K1 C29 H29B 161.1 . .
O7 C29 K1 53.6(2) . .
O7 C29 H29A 109.6 . .
O7 C29 H29B 109.6 . .
O7 C29 C30 110.3(4) . .
H29A C29 H29B 108.1 . .
C30 C29 K1 86.5(3) . .
C30 C29 H29A 109.6 . .
C30 C29 H29B 109.6 . .
O7 C40 C39 109.4(4) . .
O7 C40 H40A 109.8 . .
O7 C40 H40B 109.8 . .
C39 C40 H40A 109.8 . .
C39 C40 H40B 109.8 . .
H40A C40 H40B 108.2 . .
O2 C30 C29 109.2(4) . .
O2 C30 H30A 109.8 . .
O2 C30 H30B 109.8 . .
C29 C30 H30A 109.8 . .
C29 C30 H30B 109.8 . .
H30A C30 H30B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O1 2.498(2) .
K1 O3 2.925(3) .
K1 O6 2.816(3) .
K1 O5 2.935(3) .
K1 O2 2.887(3) .
K1 O7 2.887(3) .
K1 O4 2.826(3) .
K1 C23 3.224(4) 2_745
K1 C29 3.493(6) .
O1 C1 1.290(4) .
C7 C6 1.514(4) .
C7 C20 1.392(4) .
C7 C8 1.407(5) .
O3 C33 1.398(5) .
O3 C32 1.426(5) .
C6 C1 1.424(4) .
C6 C5 1.400(4) .
C2 C3 1.394(4) .
C2 C1 1.464(5) .
C2 C25 1.543(4) .
C4 C21 1.536(4) .
C4 C3 1.405(4) .
C4 C5 1.397(4) .
C21 C24 1.524(5) .
C21 C23 1.526(5) .
C21 C22 1.526(5) .
C3 H3 0.9500 .
C20 C15 1.444(4) .
C20 C19 1.431(5) .
C15 C14 1.389(5) .
C15 C16 1.430(5) .
C13 C8 1.451(4) .
C13 C14 1.374(5) .
C13 C12 1.427(5) .
C8 C9 1.418(5) .
C19 H19 0.9500 .
C19 C18 1.345(5) .
C14 H14 0.9500 .
O6 C38 1.412(6) .
O6 C39 1.369(6) .
O5 C37 1.411(6) .
O5 C36 1.409(6) .
C18 H18 0.9500 .
C18 C17 1.428(5) .
C17 H17 0.9500 .
C17 C16 1.347(5) .
O2 C31 1.418(5) .
O2 C30 1.412(6) .
C9 H9 0.9500 .
C9 C10 1.360(5) .
C25 C27 1.560(5) .
C25 C26 1.522(5) .
C25 C28 1.535(5) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C5 H5 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
O7 C29 1.424(7) .
O7 C40 1.450(6) .
O4 C34 1.424(5) .
O4 C35 1.431(6) .
C16 H16 0.9500 .
C10 H10 0.9500 .
C10 C11 1.419(5) .
C11 H11 0.9500 .
C11 C12 1.343(5) .
C23 K1 3.224(4) 2_755
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C12 H12 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.490(7) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38 C37 1.473(8) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39 C40 1.500(8) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C31 1.477(7) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 C35 1.472(8) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.498(7) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
