#------------------------------------------------------------------------------
#$Date: 2026-03-12 23:58:54 +0100 (Thu 12 de Mar de 2026) $
#$Revision: 305061 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/56/7135622.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_7135622
loop_
_publ_author_name
'Yang, Li'
'Sun, Zhenzhou'
'Wang, Lin'
'Geng, Jianqi'
'Wu, Biao'
'Yang, Xiao-Juan'
_publ_section_title
;
 Direct C-H magnesiation of thiophenes with a Mg-Mg-bonded compound
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D6CC00381H
_journal_year                    2026
_chemical_formula_moiety         'C41 H61 K Mg N2 O2 S'
_chemical_formula_sum            'C41 H61 K Mg N2 O2 S'
_chemical_formula_weight         709.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-06-21
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2026-01-16 deposited with the CCDC.	2026-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.9820(19)
_cell_length_b                   21.314(2)
_cell_length_c                   23.857(3)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      23.07
_cell_measurement_theta_min      2.33
_cell_volume                     8126.7(16)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      180.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            63089
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.270
_diffrn_reflns_theta_max         25.270
_diffrn_reflns_theta_min         2.335
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6021
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1223 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.8080.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7274
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0818P)²+13.6482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.2096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4520
_reflns_number_total             7274
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6cc00381h2.cif
_cod_data_source_block           a_a_CCDC1
_cod_original_cell_volume        8126.8(16)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7135622
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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. Restrained distances
 O2-C38 \\sim O2-C38A
 with sigma of 0.02
 O2-C41 \\sim O2-C41A
 with sigma of 0.02
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 O2-C39 \\sim O2-C39A
 with sigma of 0.04
 O2-C40 \\sim O2-C40A
 with sigma of 0.04
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 S1, C29, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38, C39, C40, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38A, C39A, C40A, C41A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=
 Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=1-FVAR(1)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
5.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35B,H35A), C36(H36B,H36A), C37(H37B,H37A), C38(H38A,
 H38B), C38A(H38C,H38D), C39(H39A,H39B), C39A(H39C,H39D), C40(H40A,H40B),
 C40A(H40C,H40D), C41(H41A,H41B), C41A(H41C,H41D)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C30(H30), C32(H32)
5.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C33(H33A,H33B,H33C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.24770(7) 0.78097(5) 0.37398(4) 0.0598(3) Uani 1 1 d . . . . .
S1 S 0.25407(9) 0.67898(7) 0.26390(6) 0.0751(4) Uani 1 1 d . . . A 1
Mg1 Mg 0.35248(8) 0.56257(6) 0.33661(5) 0.0391(3) Uani 1 1 d . . . . .
O1 O 0.47480(16) 0.53686(13) 0.31957(11) 0.0468(7) Uani 1 1 d . . . . .
O2 O 0.0776(2) 0.76219(19) 0.37459(16) 0.0825(11) Uani 1 1 d D . . . .
N1 N 0.29827(18) 0.48339(14) 0.36455(12) 0.0371(7) Uani 1 1 d . . . . .
N2 N 0.35195(19) 0.59168(15) 0.41705(12) 0.0399(8) Uani 1 1 d . . . . .
C1 C 0.3138(2) 0.48340(18) 0.42357(15) 0.0377(9) Uani 1 1 d . . . . .
C2 C 0.3408(2) 0.53616(19) 0.44876(15) 0.0386(9) Uani 1 1 d . . . . .
C3 C 0.3147(3) 0.41988(19) 0.45157(17) 0.0513(11) Uani 1 1 d . . . . .
H3A H 0.259597 0.400225 0.447728 0.077 Uiso 1 1 calc R U . . .
H3B H 0.328103 0.424899 0.491404 0.077 Uiso 1 1 calc R U . . .
H3C H 0.357092 0.393287 0.433742 0.077 Uiso 1 1 calc R U . . .
C4 C 0.3768(3) 0.5361(2) 0.50762(17) 0.0529(11) Uani 1 1 d . . . . .
H4A H 0.345754 0.506143 0.530884 0.079 Uiso 1 1 calc R U . . .
H4B H 0.371925 0.578180 0.523791 0.079 Uiso 1 1 calc R U . . .
H4C H 0.435821 0.523828 0.506196 0.079 Uiso 1 1 calc R U . . .
C5 C 0.2398(2) 0.44251(18) 0.34216(15) 0.0378(9) Uani 1 1 d . . . . .
C6 C 0.2589(2) 0.41037(19) 0.29105(16) 0.0419(9) Uani 1 1 d . . . . .
C7 C 0.2029(3) 0.36688(19) 0.26951(18) 0.0490(10) Uani 1 1 d . . . . .
H7 H 0.216912 0.345281 0.235968 0.059 Uiso 1 1 calc R U . . .
C8 C 0.1275(3) 0.3540(2) 0.29520(19) 0.0549(11) Uani 1 1 d . . . . .
H8 H 0.091069 0.322771 0.280684 0.066 Uiso 1 1 calc R U . . .
C9 C 0.1066(3) 0.3876(2) 0.34254(19) 0.0551(11) Uani 1 1 d . . . . .
H9 H 0.054194 0.379686 0.359991 0.066 Uiso 1 1 calc R U . . .
C10 C 0.1587(2) 0.4325(2) 0.36560(16) 0.0436(10) Uani 1 1 d . . . . .
C11 C 0.3409(2) 0.4218(2) 0.26131(16) 0.0454(10) Uani 1 1 d . . . . .
H11 H 0.359768 0.465208 0.271110 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4064(3) 0.3772(3) 0.2814(3) 0.103(2) Uani 1 1 d . . . . .
H12A H 0.409332 0.378687 0.322437 0.155 Uiso 1 1 calc R U . . .
H12B H 0.460794 0.389131 0.265656 0.155 Uiso 1 1 calc R U . . .
H12C H 0.392215 0.334579 0.269377 0.155 Uiso 1 1 calc R U . . .
C13 C 0.3348(4) 0.4181(3) 0.1982(2) 0.093(2) Uani 1 1 d . . . . .
H13A H 0.322017 0.374852 0.187082 0.140 Uiso 1 1 calc R U . . .
H13B H 0.388128 0.430902 0.181530 0.140 Uiso 1 1 calc R U . . .
H13C H 0.290184 0.446006 0.185073 0.140 Uiso 1 1 calc R U . . .
C14 C 0.1238(3) 0.4773(2) 0.41001(17) 0.0494(11) Uani 1 1 d . . . . .
H14 H 0.170840 0.504078 0.423849 0.059 Uiso 1 1 calc R U . . .
C15 C 0.0846(4) 0.4451(3) 0.4600(3) 0.112(3) Uani 1 1 d . . . . .
H15A H 0.070660 0.476402 0.488574 0.167 Uiso 1 1 calc R U . . .
H15B H 0.124253 0.414652 0.475640 0.167 Uiso 1 1 calc R U . . .
H15C H 0.033602 0.423263 0.448206 0.167 Uiso 1 1 calc R U . . .
C16 C 0.0595(4) 0.5198(2) 0.3830(2) 0.0795(16) Uani 1 1 d . . . . .
H16A H 0.013996 0.494307 0.367420 0.119 Uiso 1 1 calc R U . . .
H16B H 0.085926 0.543924 0.352834 0.119 Uiso 1 1 calc R U . . .
H16C H 0.036824 0.548615 0.411143 0.119 Uiso 1 1 calc R U . . .
C17 C 0.3480(2) 0.65069(18) 0.44201(15) 0.0402(9) Uani 1 1 d . . . . .
C18 C 0.4105(2) 0.6960(2) 0.42775(16) 0.0450(10) Uani 1 1 d . . . . .
C19 C 0.4068(3) 0.7560(2) 0.45034(18) 0.0534(11) Uani 1 1 d . . . . .
H19 H 0.448273 0.785769 0.440115 0.064 Uiso 1 1 calc R U . . .
C20 C 0.3451(3) 0.7733(2) 0.48687(18) 0.0578(12) Uani 1 1 d . . . . .
H20 H 0.344209 0.814473 0.502212 0.069 Uiso 1 1 calc R U . . .
C21 C 0.2844(3) 0.7306(2) 0.50111(17) 0.0529(11) Uani 1 1 d . . . . .
H21 H 0.241398 0.743007 0.526273 0.063 Uiso 1 1 calc R U . . .
C22 C 0.2837(3) 0.66985(19) 0.48001(16) 0.0451(10) Uani 1 1 d . . . . .
C23 C 0.4855(2) 0.6779(2) 0.39248(18) 0.0515(11) Uani 1 1 d . . . . .
H23 H 0.472198 0.636462 0.375050 0.062 Uiso 1 1 calc R U . . .
C24 C 0.5611(3) 0.6680(4) 0.4289(3) 0.104(2) Uani 1 1 d . . . . .
H24A H 0.575715 0.707543 0.447555 0.156 Uiso 1 1 calc R U . . .
H24B H 0.608162 0.654063 0.405789 0.156 Uiso 1 1 calc R U . . .
H24C H 0.548618 0.636083 0.457272 0.156 Uiso 1 1 calc R U . . .
C25 C 0.5049(4) 0.7223(3) 0.3452(3) 0.115(3) Uani 1 1 d . . . . .
H25A H 0.454566 0.728769 0.322479 0.172 Uiso 1 1 calc R U . . .
H25B H 0.549279 0.704414 0.321722 0.172 Uiso 1 1 calc R U . . .
H25C H 0.523638 0.762578 0.360509 0.172 Uiso 1 1 calc R U . . .
C26 C 0.2101(3) 0.6280(2) 0.49476(18) 0.0537(11) Uani 1 1 d . . . . .
H26 H 0.221768 0.585210 0.479478 0.064 Uiso 1 1 calc R U . . .
C27 C 0.1965(4) 0.6217(3) 0.5582(2) 0.0849(17) Uani 1 1 d . . . . .
H27A H 0.250035 0.612725 0.576487 0.127 Uiso 1 1 calc R U . . .
H27B H 0.157198 0.587386 0.565558 0.127 Uiso 1 1 calc R U . . .
H27C H 0.173523 0.661001 0.572960 0.127 Uiso 1 1 calc R U . . .
C28 C 0.1303(3) 0.6517(2) 0.4678(2) 0.0737(14) Uani 1 1 d . . . . .
H28A H 0.117545 0.693748 0.481943 0.111 Uiso 1 1 calc R U . . .
H28B H 0.084134 0.623195 0.476861 0.111 Uiso 1 1 calc R U . . .
H28C H 0.137689 0.653388 0.427012 0.111 Uiso 1 1 calc R U . . .
C29 C 0.3143(3) 0.6134(2) 0.26456(17) 0.0505(10) Uani 1 1 d . . . A 1
C30 C 0.3235(3) 0.5969(3) 0.20849(19) 0.0666(13) Uani 1 1 d . . . A 1
H30 H 0.354990 0.560996 0.198101 0.080 Uiso 1 1 calc R U . A 1
C31 C 0.2856(3) 0.6341(3) 0.1681(2) 0.0703(14) Uani 1 1 d . . . A 1
C32 C 0.2459(3) 0.6826(3) 0.1918(2) 0.0705(14) Uani 1 1 d . . . A 1
H32 H 0.217239 0.714556 0.171817 0.085 Uiso 1 1 calc R U . A 1
C33 C 0.2918(4) 0.6205(4) 0.1059(2) 0.107(2) Uani 1 1 d . . . A 1
H33A H 0.350833 0.618057 0.095033 0.161 Uiso 1 1 calc R U . A 1
H33B H 0.264324 0.654103 0.084831 0.161 Uiso 1 1 calc R U . A 1
H33C H 0.264281 0.580422 0.097735 0.161 Uiso 1 1 calc R U . A 1
C34 C 0.5225(3) 0.5024(2) 0.36059(19) 0.0588(12) Uani 1 1 d . . . . .
H34A H 0.494884 0.461978 0.369282 0.071 Uiso 1 1 calc R U . . .
H34B H 0.527752 0.526896 0.395667 0.071 Uiso 1 1 calc R U . . .
C35 C 0.6060(3) 0.4914(4) 0.3355(2) 0.100(2) Uani 1 1 d . . . . .
H35B H 0.650278 0.509149 0.359815 0.121 Uiso 1 1 calc R U . . .
H35A H 0.616259 0.445852 0.331146 0.121 Uiso 1 1 calc R U . . .
C36 C 0.6066(3) 0.5220(3) 0.2814(2) 0.0772(16) Uani 1 1 d . . . . .
H36B H 0.651355 0.554015 0.280252 0.093 Uiso 1 1 calc R U . . .
H36A H 0.617825 0.490724 0.251589 0.093 Uiso 1 1 calc R U . . .
C37 C 0.5271(3) 0.5510(3) 0.2719(2) 0.0851(18) Uani 1 1 d . . . . .
H37B H 0.501407 0.534441 0.237174 0.102 Uiso 1 1 calc R U . . .
H37A H 0.533864 0.596938 0.267941 0.102 Uiso 1 1 calc R U . . .
C38 C 0.0122(8) 0.7925(13) 0.4056(9) 0.121(10) Uani 0.53(3) 1 d D . P B 1
H38A H 0.025925 0.837124 0.412367 0.145 Uiso 0.53(3) 1 calc R U P B 1
H38B H 0.003184 0.771443 0.442078 0.145 Uiso 0.53(3) 1 calc R U P B 1
C38A C 0.0061(10) 0.7907(9) 0.4025(7) 0.088(8) Uani 0.47(3) 1 d D . P B 2
H38C H 0.013528 0.836644 0.406020 0.106 Uiso 0.47(3) 1 calc R U P B 2
H38D H -0.002136 0.772560 0.440288 0.106 Uiso 0.47(3) 1 calc R U P B 2
C39 C -0.0650(7) 0.7865(8) 0.3685(7) 0.086(5) Uani 0.53(3) 1 d D . P B 1
H39A H -0.111446 0.766473 0.389367 0.103 Uiso 0.53(3) 1 calc R U P B 1
H39B H -0.083681 0.828315 0.355455 0.103 Uiso 0.53(3) 1 calc R U P B 1
C39A C -0.0685(13) 0.7751(15) 0.3639(13) 0.149(11) Uani 0.47(3) 1 d D . P B 2
H39C H -0.120918 0.770323 0.385624 0.179 Uiso 0.47(3) 1 calc R U P B 2
H39D H -0.076432 0.807799 0.334927 0.179 Uiso 0.47(3) 1 calc R U P B 2
C40 C -0.0394(7) 0.7468(8) 0.3202(5) 0.084(4) Uani 0.53(3) 1 d D . P B 1
H40A H -0.025447 0.772689 0.286991 0.101 Uiso 0.53(3) 1 calc R U P B 1
H40B H -0.083717 0.716420 0.309993 0.101 Uiso 0.53(3) 1 calc R U P B 1
C40A C -0.0419(11) 0.7149(15) 0.3388(13) 0.140(9) Uani 0.47(3) 1 d D . P B 2
H40C H -0.071928 0.706816 0.303261 0.168 Uiso 0.47(3) 1 calc R U P B 2
H40D H -0.052246 0.679543 0.364888 0.168 Uiso 0.47(3) 1 calc R U P B 2
C41 C 0.0363(9) 0.7143(9) 0.3429(10) 0.088(7) Uani 0.53(3) 1 d D . P B 1
H41A H 0.020365 0.678562 0.367056 0.106 Uiso 0.53(3) 1 calc R U P B 1
H41B H 0.072548 0.698903 0.312153 0.106 Uiso 0.53(3) 1 calc R U P B 1
C41A C 0.0493(10) 0.7236(11) 0.3289(10) 0.090(8) Uani 0.47(3) 1 d D . P B 2
H41C H 0.078667 0.682727 0.328838 0.108 Uiso 0.47(3) 1 calc R U P B 2
H41D H 0.059235 0.744707 0.292500 0.108 Uiso 0.47(3) 1 calc R U P B 2
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'
Mg Mg 0.0486 0.0363 '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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
S1 K1 C5 117.02(7) . 8_665 ?
S1 K1 C18 85.90(7) . . ?
S1 K1 C22 96.88(7) . . ?
O2 K1 S1 86.61(9) . . ?
O2 K1 C5 101.50(11) . 8_665 ?
O2 K1 C6 95.20(10) . 8_665 ?
O2 K1 C7 109.42(11) . 8_665 ?
O2 K1 C8 134.51(12) . 8_665 ?
O2 K1 C9 142.21(12) . 8_665 ?
O2 K1 C18 132.34(11) . . ?
O2 K1 C19 139.93(12) . . ?
O2 K1 C20 118.83(13) . . ?
O2 K1 C21 97.16(12) . . ?
O2 K1 C22 93.43(11) . . ?
C6 K1 S1 94.01(7) 8_665 . ?
C6 K1 C5 23.75(9) 8_665 8_665 ?
C6 K1 C18 132.25(10) 8_665 . ?
C6 K1 C22 166.47(10) 8_665 . ?
C7 K1 S1 75.94(8) 8_665 . ?
C7 K1 C5 42.17(10) 8_665 8_665 ?
C7 K1 C6 24.06(10) 8_665 8_665 ?
C7 K1 C9 42.41(11) 8_665 8_665 ?
C7 K1 C18 114.11(11) 8_665 . ?
C7 K1 C21 150.24(12) 8_665 . ?
C7 K1 C22 155.32(11) 8_665 . ?
C8 K1 S1 80.60(9) 8_665 . ?
C8 K1 C5 49.79(10) 8_665 8_665 ?
C8 K1 C6 43.21(11) 8_665 8_665 ?
C8 K1 C7 25.10(11) 8_665 8_665 ?
C8 K1 C9 24.31(11) 8_665 8_665 ?
C8 K1 C18 90.23(11) 8_665 . ?
C8 K1 C19 85.32(12) 8_665 . ?
C8 K1 C21 127.00(12) 8_665 . ?
C8 K1 C22 131.22(11) 8_665 . ?
C9 K1 S1 103.89(9) 8_665 . ?
C9 K1 C5 41.28(10) 8_665 8_665 ?
C9 K1 C6 48.55(10) 8_665 8_665 ?
C9 K1 C18 85.08(11) 8_665 . ?
C9 K1 C22 120.43(11) 8_665 . ?
C18 K1 C5 123.63(10) . 8_665 ?
C18 K1 C22 41.26(10) . . ?
C19 K1 S1 108.13(9) . . ?
C19 K1 C5 103.98(11) . 8_665 ?
C19 K1 C6 119.72(11) . 8_665 ?
C19 K1 C7 110.27(12) . 8_665 ?
C19 K1 C9 71.61(11) . 8_665 ?
C19 K1 C18 23.94(10) . . ?
C19 K1 C21 43.00(12) . . ?
C19 K1 C22 48.86(11) . . ?
C20 K1 S1 128.14(9) . . ?
C20 K1 C5 102.02(11) . 8_665 ?
C20 K1 C6 124.17(11) . 8_665 ?
C20 K1 C7 125.55(12) . 8_665 ?
C20 K1 C8 103.02(13) . 8_665 ?
C20 K1 C9 83.18(12) . 8_665 ?
C20 K1 C18 42.93(11) . . ?
C20 K1 C19 25.09(11) . . ?
C20 K1 C21 24.69(11) . . ?
C20 K1 C22 42.30(11) . . ?
C21 K1 S1 119.97(8) . . ?
C21 K1 C5 120.61(10) . 8_665 ?
C21 K1 C6 144.34(11) . 8_665 ?
C21 K1 C9 107.86(12) . 8_665 ?
C21 K1 C18 48.84(10) . . ?
C21 K1 C22 23.28(10) . . ?
C22 K1 C5 143.40(9) . 8_665 ?
C29 S1 K1 122.32(16) . . ?
C29 S1 C32 95.1(3) . . ?
C32 S1 K1 137.4(2) . . ?
O1 Mg1 C1 101.43(11) . . ?
O1 Mg1 C2 101.65(11) . . ?
O1 Mg1 C29 104.34(14) . . ?
N1 Mg1 O1 104.47(13) . . ?
N1 Mg1 N2 86.61(13) . . ?
N1 Mg1 C1 30.28(12) . . ?
N1 Mg1 C2 58.30(12) . . ?
N1 Mg1 C29 124.98(16) . . ?
N2 Mg1 O1 105.80(12) . . ?
N2 Mg1 C1 57.92(13) . . ?
N2 Mg1 C2 30.00(12) . . ?
N2 Mg1 C29 127.77(17) . . ?
C2 Mg1 C1 28.40(11) . . ?
C29 Mg1 C1 149.50(15) . . ?
C29 Mg1 C2 151.19(15) . . ?
C34 O1 Mg1 120.1(2) . . ?
C34 O1 C37 109.6(3) . . ?
C37 O1 Mg1 130.3(3) . . ?
C38 O2 K1 131.2(8) . . ?
C38A O2 K1 135.9(7) . . ?
C41 O2 K1 123.8(8) . . ?
C41 O2 C38 105.0(11) . . ?
C41A O2 K1 113.0(8) . . ?
C41A O2 C38A 109.8(10) . . ?
C1 N1 Mg1 104.6(2) . . ?
C5 N1 Mg1 133.7(2) . . ?
C5 N1 C1 119.8(3) . . ?
C2 N2 Mg1 104.6(2) . . ?
C17 N2 Mg1 133.2(3) . . ?
C17 N2 C2 121.4(3) . . ?
N1 C1 Mg1 45.16(17) . . ?
N1 C1 C3 115.9(3) . . ?
C2 C1 Mg1 75.6(2) . . ?
C2 C1 N1 119.7(3) . . ?
C2 C1 C3 123.3(3) . . ?
C3 C1 Mg1 152.1(3) . . ?
N2 C2 Mg1 45.41(17) . . ?
N2 C2 C4 116.6(4) . . ?
C1 C2 Mg1 76.0(2) . . ?
C1 C2 N2 120.0(3) . . ?
C1 C2 C4 122.2(4) . . ?
C4 C2 Mg1 151.4(3) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 K1 119.5(2) . 8_655 ?
N1 C5 C6 119.0(3) . . ?
N1 C5 C10 123.8(3) . . ?
C6 C5 K1 72.8(2) . 8_655 ?
C10 C5 K1 79.7(2) . 8_655 ?
C10 C5 C6 117.2(4) . . ?
C5 C6 K1 83.4(2) . 8_655 ?
C5 C6 C11 120.6(3) . . ?
C7 C6 K1 69.7(2) . 8_655 ?
C7 C6 C5 119.8(4) . . ?
C7 C6 C11 119.6(4) . . ?
C11 C6 K1 115.6(2) . 8_655 ?
K1 C7 H7 108.7 8_655 . ?
C6 C7 K1 86.2(2) . 8_655 ?
C6 C7 H7 118.9 . . ?
C8 C7 K1 75.8(2) . 8_655 ?
C8 C7 C6 122.1(4) . . ?
C8 C7 H7 118.9 . . ?
K1 C8 H8 105.1 8_655 . ?
C7 C8 K1 79.1(2) . 8_655 ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.2(4) . . ?
C9 C8 K1 85.5(3) . 8_655 ?
C9 C8 H8 120.9 . . ?
K1 C9 H9 113.2 8_655 . ?
C8 C9 K1 70.1(2) . 8_655 ?
C8 C9 H9 118.7 . . ?
C8 C9 C10 122.6(4) . . ?
C10 C9 K1 87.8(2) . 8_655 ?
C10 C9 H9 118.7 . . ?
C5 C10 C14 120.6(4) . . ?
C9 C10 C5 119.6(4) . . ?
C9 C10 C14 119.1(4) . . ?
C6 C11 H11 107.6 . . ?
C6 C11 C13 113.8(4) . . ?
C12 C11 C6 110.8(4) . . ?
C12 C11 H11 107.6 . . ?
C12 C11 C13 109.4(5) . . ?
C13 C11 H11 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 108.1 . . ?
C15 C14 C10 114.4(4) . . ?
C15 C14 H14 108.1 . . ?
C15 C14 C16 109.1(4) . . ?
C16 C14 C10 109.0(4) . . ?
C16 C14 H14 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 118.4(3) . . ?
N2 C17 C22 124.2(4) . . ?
C22 C17 C18 117.4(4) . . ?
C17 C18 K1 85.1(2) . . ?
C17 C18 C23 120.9(4) . . ?
C19 C18 K1 68.0(2) . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 C23 118.9(4) . . ?
C23 C18 K1 121.9(3) . . ?
K1 C19 H19 107.4 . . ?
C18 C19 K1 88.1(2) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 K1 75.1(3) . . ?
C20 C19 C18 121.8(4) . . ?
C20 C19 H19 119.1 . . ?
K1 C20 H20 106.1 . . ?
C19 C20 K1 79.8(3) . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(4) . . ?
C21 C20 K1 84.0(3) . . ?
C21 C20 H20 120.4 . . ?
K1 C21 H21 111.4 . . ?
C20 C21 K1 71.3(2) . . ?
C20 C21 H21 118.8 . . ?
C20 C21 C22 122.3(4) . . ?
C22 C21 K1 88.2(2) . . ?
C22 C21 H21 118.8 . . ?
C17 C22 K1 81.6(2) . . ?
C17 C22 C26 122.4(4) . . ?
C21 C22 K1 68.5(2) . . ?
C21 C22 C17 119.3(4) . . ?
C21 C22 C26 118.0(4) . . ?
C26 C22 K1 115.9(2) . . ?
C18 C23 H23 106.7 . . ?
C24 C23 C18 110.5(4) . . ?
C24 C23 H23 106.7 . . ?
C24 C23 C25 110.9(5) . . ?
C25 C23 C18 114.9(4) . . ?
C25 C23 H23 106.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.8 . . ?
C22 C26 C27 112.9(4) . . ?
C27 C26 H26 107.8 . . ?
C28 C26 C22 111.0(4) . . ?
C28 C26 H26 107.8 . . ?
C28 C26 C27 109.2(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S1 C29 Mg1 126.3(2) . . ?
C30 C29 S1 105.0(3) . . ?
C30 C29 Mg1 128.3(4) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 C29 118.6(5) . . ?
C31 C30 H30 120.7 . . ?
C30 C31 C33 122.8(6) . . ?
C32 C31 C30 110.7(5) . . ?
C32 C31 C33 126.5(5) . . ?
S1 C32 H32 124.7 . . ?
C31 C32 S1 110.6(4) . . ?
C31 C32 H32 124.7 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C34 H34A 110.4 . . ?
O1 C34 H34B 110.4 . . ?
O1 C34 C35 106.4(4) . . ?
H34A C34 H34B 108.6 . . ?
C35 C34 H34A 110.4 . . ?
C35 C34 H34B 110.4 . . ?
C34 C35 H35B 110.3 . . ?
C34 C35 H35A 110.3 . . ?
H35B C35 H35A 108.5 . . ?
C36 C35 C34 107.2(4) . . ?
C36 C35 H35B 110.3 . . ?
C36 C35 H35A 110.3 . . ?
C35 C36 H36B 109.8 . . ?
C35 C36 H36A 109.8 . . ?
H36B C36 H36A 108.3 . . ?
C37 C36 C35 109.3(4) . . ?
C37 C36 H36B 109.8 . . ?
C37 C36 H36A 109.8 . . ?
O1 C37 H37B 110.2 . . ?
O1 C37 H37A 110.2 . . ?
C36 C37 O1 107.5(4) . . ?
C36 C37 H37B 110.2 . . ?
C36 C37 H37A 110.2 . . ?
H37B C37 H37A 108.5 . . ?
O2 C38 H38A 110.8 . . ?
O2 C38 H38B 110.8 . . ?
O2 C38 C39 104.7(10) . . ?
H38A C38 H38B 108.9 . . ?
C39 C38 H38A 110.8 . . ?
C39 C38 H38B 110.8 . . ?
O2 C38A H38C 110.9 . . ?
O2 C38A H38D 110.9 . . ?
O2 C38A C39A 104.1(11) . . ?
H38C C38A H38D 108.9 . . ?
C39A C38A H38C 110.9 . . ?
C39A C38A H38D 110.9 . . ?
C38 C39 H39A 110.5 . . ?
C38 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 C38 105.9(9) . . ?
C40 C39 H39A 110.5 . . ?
C40 C39 H39B 110.5 . . ?
C38A C39A H39C 111.4 . . ?
C38A C39A H39D 111.4 . . ?
H39C C39A H39D 109.2 . . ?
C40A C39A C38A 101.9(14) . . ?
C40A C39A H39C 111.4 . . ?
C40A C39A H39D 111.4 . . ?
C39 C40 H40A 111.4 . . ?
C39 C40 H40B 111.4 . . ?
C39 C40 C41 101.8(11) . . ?
H40A C40 H40B 109.3 . . ?
C41 C40 H40A 111.4 . . ?
C41 C40 H40B 111.4 . . ?
C39A C40A H40C 111.0 . . ?
C39A C40A H40D 111.0 . . ?
C39A C40A C41A 103.7(16) . . ?
H40C C40A H40D 109.0 . . ?
C41A C40A H40C 111.0 . . ?
C41A C40A H40D 111.0 . . ?
O2 C41 C40 103.6(12) . . ?
O2 C41 H41A 111.0 . . ?
O2 C41 H41B 111.0 . . ?
C40 C41 H41A 111.0 . . ?
C40 C41 H41B 111.0 . . ?
H41A C41 H41B 109.0 . . ?
O2 C41A C40A 104.9(14) . . ?
O2 C41A H41C 110.8 . . ?
O2 C41A H41D 110.8 . . ?
C40A C41A H41C 110.8 . . ?
C40A C41A H41D 110.8 . . ?
H41C C41A H41D 108.8 . . ?
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 S1 3.4107(18) . ?
K1 O2 2.749(4) . ?
K1 C5 3.531(4) 8_665 ?
K1 C6 3.396(4) 8_665 ?
K1 C7 3.192(4) 8_665 ?
K1 C8 3.151(4) 8_665 ?
K1 C9 3.340(4) 8_665 ?
K1 C18 3.420(4) . ?
K1 C19 3.173(4) . ?
K1 C20 3.115(4) . ?
K1 C21 3.271(4) . ?
K1 C22 3.513(4) . ?
S1 C29 1.696(5) . ?
S1 C32 1.726(5) . ?
Mg1 O1 2.071(3) . ?
Mg1 N1 2.011(3) . ?
Mg1 N2 2.017(3) . ?
Mg1 C1 2.745(4) . ?
Mg1 C2 2.740(4) . ?
Mg1 C29 2.122(4) . ?
O1 C34 1.442(5) . ?
O1 C37 1.442(5) . ?
O2 C38 1.434(12) . ?
O2 C38A 1.455(13) . ?
O2 C41 1.431(12) . ?
O2 C41A 1.439(13) . ?
N1 C1 1.430(5) . ?
N1 C5 1.385(5) . ?
N2 C2 1.416(5) . ?
N2 C17 1.393(5) . ?
C1 C2 1.346(5) . ?
C1 C3 1.510(5) . ?
C2 C4 1.518(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.432(5) . ?
C5 C10 1.426(5) . ?
C6 C7 1.387(6) . ?
C6 C11 1.510(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(6) . ?
C10 C14 1.531(6) . ?
C11 H11 1.0000 . ?
C11 C12 1.494(6) . ?
C11 C13 1.511(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.512(7) . ?
C14 C16 1.514(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.430(6) . ?
C17 C22 1.430(5) . ?
C18 C19 1.389(6) . ?
C18 C23 1.514(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.367(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(6) . ?
C22 C26 1.518(6) . ?
C23 H23 1.0000 . ?
C23 C24 1.503(6) . ?
C23 C25 1.505(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.534(6) . ?
C26 C28 1.514(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.391(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(7) . ?
C31 C32 1.338(7) . ?
C31 C33 1.514(8) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.481(6) . ?
C35 H35B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 C36 1.447(7) . ?
C36 H36B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 C37 1.431(7) . ?
C37 H37B 0.9900 . ?
C37 H37A 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.523(12) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.541(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.488(15) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.479(17) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.496(16) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C40A C41A 1.489(18) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 S1 C29 Mg1 27.3(3) . . . . ?
K1 S1 C29 C30 -159.9(3) . . . . ?
K1 S1 C32 C31 154.9(3) . . . . ?
K1 O2 C38 C39 152.1(9) . . . . ?
K1 O2 C38A C39A 156.3(15) . . . . ?
K1 O2 C41 C40 -138.1(10) . . . . ?
K1 O2 C41A C40A 176(2) . . . . ?
K1 C5 C6 C7 62.1(3) 8_655 . . . ?
K1 C5 C6 C11 -115.9(3) 8_655 . . . ?
K1 C5 C10 C9 -57.0(4) 8_655 . . . ?
K1 C5 C10 C14 132.4(3) 8_655 . . . ?
K1 C6 C7 C8 70.6(4) 8_655 . . . ?
K1 C6 C11 C12 -7.8(5) 8_655 . . . ?
K1 C6 C11 C13 115.9(4) 8_655 . . . ?
K1 C7 C8 C9 78.9(4) 8_655 . . . ?
K1 C8 C9 C10 73.7(4) 8_655 . . . ?
K1 C9 C10 C5 60.8(3) 8_655 . . . ?
K1 C9 C10 C14 -128.4(3) 8_655 . . . ?
K1 C18 C19 C20 71.1(4) . . . . ?
K1 C18 C23 C24 154.5(4) . . . . ?
K1 C18 C23 C25 28.1(6) . . . . ?
K1 C19 C20 C21 77.2(4) . . . . ?
K1 C20 C21 C22 75.3(4) . . . . ?
K1 C21 C22 C17 66.3(3) . . . . ?
K1 C21 C22 C26 -108.8(3) . . . . ?
K1 C22 C26 C27 -134.0(3) . . . . ?
K1 C22 C26 C28 -11.0(4) . . . . ?
S1 C29 C30 C31 0.3(5) . . . . ?
Mg1 O1 C34 C35 179.7(4) . . . . ?
Mg1 O1 C37 C36 179.7(4) . . . . ?
Mg1 N1 C1 C2 14.0(4) . . . . ?
Mg1 N1 C1 C3 -154.4(3) . . . . ?
Mg1 N1 C5 K1 146.6(2) . . . 8_655 ?
Mg1 N1 C5 C6 60.8(5) . . . . ?
Mg1 N1 C5 C10 -115.9(4) . . . . ?
Mg1 N2 C2 C1 -15.8(4) . . . . ?
Mg1 N2 C2 C4 152.2(3) . . . . ?
Mg1 N2 C17 C18 -57.2(5) . . . . ?
Mg1 N2 C17 C22 120.9(4) . . . . ?
Mg1 C1 C2 N2 11.5(3) . . . . ?
Mg1 C1 C2 C4 -155.8(4) . . . . ?
Mg1 C29 C30 C31 173.0(4) . . . . ?
O1 C34 C35 C36 2.4(7) . . . . ?
O2 C38 C39 C40 5(2) . . . . ?
O2 C38A C39A C40A 30(3) . . . . ?
N1 C1 C2 Mg1 -10.2(3) . . . . ?
N1 C1 C2 N2 1.3(5) . . . . ?
N1 C1 C2 C4 -166.0(3) . . . . ?
N1 C5 C6 K1 114.7(3) . . . 8_655 ?
N1 C5 C6 C7 176.7(3) . . . . ?
N1 C5 C6 C11 -1.3(5) . . . . ?
N1 C5 C10 C9 -175.7(4) . . . . ?
N1 C5 C10 C14 13.6(6) . . . . ?
N2 C17 C18 K1 116.6(3) . . . . ?
N2 C17 C18 C19 177.8(3) . . . . ?
N2 C17 C18 C23 -7.9(5) . . . . ?
N2 C17 C22 K1 -118.5(3) . . . . ?
N2 C17 C22 C21 -178.0(4) . . . . ?
N2 C17 C22 C26 -3.1(6) . . . . ?
C1 N1 C5 K1 -51.9(4) . . . 8_655 ?
C1 N1 C5 C6 -137.6(3) . . . . ?
C1 N1 C5 C10 45.6(5) . . . . ?
C2 N2 C17 C18 135.1(4) . . . . ?
C2 N2 C17 C22 -46.9(5) . . . . ?
C3 C1 C2 Mg1 157.3(4) . . . . ?
C3 C1 C2 N2 168.8(3) . . . . ?
C3 C1 C2 C4 1.5(6) . . . . ?
C5 N1 C1 Mg1 -166.3(4) . . . . ?
C5 N1 C1 C2 -152.3(3) . . . . ?
C5 N1 C1 C3 39.2(5) . . . . ?
C5 C6 C7 K1 -69.4(3) . . . 8_655 ?
C5 C6 C7 C8 1.3(6) . . . . ?
C5 C6 C11 C12 90.1(5) . . . . ?
C5 C6 C11 C13 -146.3(4) . . . . ?
C5 C10 C14 C15 -133.8(5) . . . . ?
C5 C10 C14 C16 103.8(5) . . . . ?
C6 C5 C10 C9 7.5(5) . . . . ?
C6 C5 C10 C14 -163.2(3) . . . . ?
C6 C7 C8 K1 -76.2(4) . . . 8_655 ?
C6 C7 C8 C9 2.7(6) . . . . ?
C7 C6 C11 C12 -88.0(5) . . . . ?
C7 C6 C11 C13 35.7(6) . . . . ?
C7 C8 C9 K1 -75.1(4) . . . 8_655 ?
C7 C8 C9 C10 -1.4(7) . . . . ?
C8 C9 C10 C5 -3.8(6) . . . . ?
C8 C9 C10 C14 167.0(4) . . . . ?
C9 C10 C14 C15 55.5(6) . . . . ?
C9 C10 C14 C16 -66.9(5) . . . . ?
C10 C5 C6 K1 -68.4(3) . . . 8_655 ?
C10 C5 C6 C7 -6.3(5) . . . . ?
C10 C5 C6 C11 175.7(3) . . . . ?
C11 C6 C7 K1 108.7(3) . . . 8_655 ?
C11 C6 C7 C8 179.3(4) . . . . ?
C17 N2 C2 Mg1 170.8(4) . . . . ?
C17 N2 C2 C1 155.1(3) . . . . ?
C17 N2 C2 C4 -36.9(5) . . . . ?
C17 C18 C19 K1 -70.2(3) . . . . ?
C17 C18 C19 C20 0.8(6) . . . . ?
C17 C18 C23 C24 -100.7(5) . . . . ?
C17 C18 C23 C25 133.0(5) . . . . ?
C17 C22 C26 C27 129.3(4) . . . . ?
C17 C22 C26 C28 -107.6(4) . . . . ?
C18 C17 C22 K1 59.6(3) . . . . ?
C18 C17 C22 C21 0.1(5) . . . . ?
C18 C17 C22 C26 175.0(4) . . . . ?
C18 C19 C20 K1 -78.1(4) . . . . ?
C18 C19 C20 C21 -0.9(7) . . . . ?
C19 C18 C23 C24 73.7(6) . . . . ?
C19 C18 C23 C25 -52.7(6) . . . . ?
C19 C20 C21 K1 -74.8(4) . . . . ?
C19 C20 C21 C22 0.5(7) . . . . ?
C20 C21 C22 K1 -66.5(4) . . . . ?
C20 C21 C22 C17 -0.1(6) . . . . ?
C20 C21 C22 C26 -175.2(4) . . . . ?
C21 C22 C26 C27 -55.7(5) . . . . ?
C21 C22 C26 C28 67.3(5) . . . . ?
C22 C17 C18 K1 -61.6(3) . . . . ?
C22 C17 C18 C19 -0.4(5) . . . . ?
C22 C17 C18 C23 173.9(3) . . . . ?
C23 C18 C19 K1 115.3(3) . . . . ?
C23 C18 C19 C20 -173.6(4) . . . . ?
C29 S1 C32 C31 1.9(4) . . . . ?
C29 C30 C31 C32 1.1(7) . . . . ?
C29 C30 C31 C33 179.8(5) . . . . ?
C30 C31 C32 S1 -2.0(6) . . . . ?
C32 S1 C29 Mg1 -174.1(3) . . . . ?
C32 S1 C29 C30 -1.2(4) . . . . ?
C33 C31 C32 S1 179.4(5) . . . . ?
C34 O1 C37 C36 3.6(6) . . . . ?
C34 C35 C36 C37 -0.3(8) . . . . ?
C35 C36 C37 O1 -2.0(8) . . . . ?
C37 O1 C34 C35 -3.7(6) . . . . ?
C38 O2 C41 C40 44(2) . . . . ?
C38 C39 C40 C41 20(2) . . . . ?
C38A O2 C41A C40A -15(3) . . . . ?
C38A C39A C40A C41A -39(3) . . . . ?
C39 C40 C41 O2 -39(2) . . . . ?
C39A C40A C41A O2 34(4) . . . . ?
C41 O2 C38 C39 -31(2) . . . . ?
C41A O2 C38A C39A -9(2) . . . . ?
