#------------------------------------------------------------------------------
#$Date: 2026-03-12 23:58:54 +0100 (Thu 12 de Mar de 2026) $
#$Revision: 305061 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/56/7135618.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_7135618
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         'C86 H130 K2 Mg2 N4 O6 S2'
_chemical_formula_sum            'C86 H130 K2 Mg2 N4 O6 S2'
_chemical_formula_weight         1506.87
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-06-23
_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                 107.346(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.214(2)
_cell_length_b                   19.393(2)
_cell_length_c                   27.132(3)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    180.00
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      2.24
_cell_volume                     8645.6(17)
_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)'
_diffrn_ambient_temperature      180.00
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.1145
_diffrn_reflns_av_unetI/netI     0.1405
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            48970
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.121
_diffrn_reflns_theta_max         25.121
_diffrn_reflns_theta_min         2.243
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6039
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1001 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.8104.
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    1.158
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         15196
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.2013
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1199P)²+1.2754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2563
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6717
_reflns_number_total             15196
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6cc00381h2.cif
_cod_data_source_block           a_a
_cod_original_cell_volume        8645.4(17)
_cod_database_code               7135618
_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.
;
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.971
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-C71 \\sim O3-C71A
 with sigma of 0.02
 C71-C72 \\sim C71A-C72A
 with sigma of 0.02
 C72-C73 \\sim C72A-C73A
 with sigma of 0.02
 C73-C74 \\sim C73A-C74
 with sigma of 0.02
 O3-C72 \\sim O3-C72A
 with sigma of 0.04
 C71-C73 \\sim C71A-C73A
 with sigma of 0.04
 C72-C74 \\sim C72A-C74
 with sigma of 0.04
 S1-C29 \\sim S1A-C29
 with sigma of 0.02
 S1-C32 \\sim S1A-C32A
 with sigma of 0.02
 S2-C31 \\sim S2A-C31A
 with sigma of 0.02
 S2-C34 \\sim S2A-C34
 with sigma of 0.02
 C29-C30 \\sim C29-C30A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34
 with sigma of 0.02
 K1-S1 \\sim K1-S1A
 with sigma of 0.04
 K1-S2 \\sim K1-S2A
 with sigma of 0.04
 K1-C30 \\sim K1-C30A
 with sigma of 0.04
 K1-C31 \\sim K1-C31A
 with sigma of 0.04
 K1-C32 \\sim K1-C32A
 with sigma of 0.04
 K1-C33 \\sim K1-C33A
 with sigma of 0.04
 K2-S1 \\sim K2-S1A
 with sigma of 0.04
 K2-S2 \\sim K2-S2A
 with sigma of 0.04
 K2-C30 \\sim K2-C30A
 with sigma of 0.04
 K2-C31 \\sim K2-C31A
 with sigma of 0.04
 K2-C32 \\sim K2-C32A
 with sigma of 0.04
 K2-C33 \\sim K2-C33A
 with sigma of 0.04
 S1-C31 \\sim S1A-C31A
 with sigma of 0.04
 S1-C33 \\sim S1A-C33A
 with sigma of 0.04
 S2-C30 \\sim S2A-C30A
 with sigma of 0.04
 S2-C32 \\sim S2A-C32A
 with sigma of 0.04
 C29-C31 \\sim C29-C31A
 with sigma of 0.04
 C29-C32 \\sim C29-C32A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C31-C34 \\sim C31A-C34
 with sigma of 0.04
 C32-C34 \\sim C32A-C34
 with sigma of 0.04
3. Rigid bond restraints
 C81, C82
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C33) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C81) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C33A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 S1, S2, C29, C30, C31, C32, C33, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C71, C72, C73
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C71A, C72A, C73A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C68, C69
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1, S2, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1A, S2A, C30A, C31A, C32A, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H74C)=Sof(H74D)=Sof(C71A)=Sof(H71C)=Sof(H71D)=Sof(C72A)=Sof(H72C)=
 Sof(H72D)=Sof(C73A)=Sof(H73C)=Sof(H73D)=1-FVAR(1)
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(C73)=Sof(H73A)=
 Sof(H73B)=Sof(H74A)=Sof(H74B)=FVAR(1)
 Sof(C33A)=Sof(H33A)=Sof(C32A)=Sof(C31A)=Sof(S2A)=Sof(C30A)=Sof(H30A)=Sof(S1A)=
 1-FVAR(2)
 Sof(S1)=Sof(S2)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(C32)=Sof(C33)=Sof(H33)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C45(H45), C48(H48), C57(H57), C60(H60)
7.b Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,
 H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B),
 C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C74(H74C,H74D), C75(H75A,H75B),
  C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,
 H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B),
 C85(H85A,H85B), C86(H86A,H86B), C71A(H71C,H71D), C72A(H72C,H72D), C73A(H73C,
 H73D)
7.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C30(H30), C33(H33),
 C41(H41), C42(H42), C43(H43), C53(H53), C54(H54), C55(H55), C33A(H33A),
 C30A(H30A)
7.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12C,H12B,H12A), 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), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.17487(9) 0.53276(8) 0.14893(6) 0.0828(5) Uani 1 1 d D . . . .
K2 K 0.33542(7) 0.44269(6) 0.37486(5) 0.0577(4) Uani 1 1 d D . . . .
S1 S 0.2239(3) 0.3827(2) 0.22507(17) 0.0498(10) Uani 0.671(5) 1 d D . P A 1
S2 S 0.2929(3) 0.57341(19) 0.28759(18) 0.0492(11) Uani 0.671(5) 1 d D . P A 1
Mg1 Mg 0.34564(10) 0.34693(8) 0.14790(7) 0.0487(5) Uani 1 1 d . . . . .
Mg2 Mg 0.15048(10) 0.60227(8) 0.35689(7) 0.0455(5) Uani 1 1 d . . . . .
O1 O 0.2959(2) 0.25025(16) 0.14141(14) 0.0548(10) Uani 1 1 d . . . . .
O2 O 0.1856(2) 0.70126(17) 0.37662(15) 0.0592(10) Uani 1 1 d . . . . .
O3 O 0.1606(4) 0.6710(3) 0.1323(2) 0.1173(18) Uani 1 1 d D . . . .
O4 O 0.0171(3) 0.5283(3) 0.1454(2) 0.0941(14) Uani 1 1 d . . . . .
O5 O 0.3525(2) 0.30752(19) 0.37738(16) 0.0693(11) Uani 1 1 d . U . . .
O6 O 0.4849(2) 0.4326(2) 0.36191(17) 0.0739(12) Uani 1 1 d . . . . .
N1 N 0.4547(3) 0.34302(19) 0.13607(17) 0.0472(11) Uani 1 1 d . . . . .
N2 N 0.3035(3) 0.3902(2) 0.07763(16) 0.0518(11) Uani 1 1 d . . . . .
N3 N 0.1736(2) 0.55375(19) 0.42443(16) 0.0450(10) Uani 1 1 d . . . . .
N4 N 0.0326(2) 0.59580(19) 0.35210(16) 0.0429(10) Uani 1 1 d . . . . .
C1 C 0.4393(3) 0.3569(3) 0.0826(2) 0.0499(14) Uani 1 1 d . . . . .
C2 C 0.3668(4) 0.3816(3) 0.0541(2) 0.0541(15) Uani 1 1 d . . . . .
C3 C 0.5029(4) 0.3325(3) 0.0579(2) 0.0717(18) Uani 1 1 d . . . . .
H3A H 0.556541 0.332258 0.083844 0.108 Uiso 1 1 calc R U . . .
H3B H 0.503805 0.363739 0.029677 0.108 Uiso 1 1 calc R U . . .
H3C H 0.489405 0.285797 0.044251 0.108 Uiso 1 1 calc R U . . .
C4 C 0.3413(4) 0.3864(3) -0.0034(2) 0.0728(18) Uani 1 1 d . . . . .
H4A H 0.311669 0.344460 -0.018236 0.109 Uiso 1 1 calc R U . . .
H4B H 0.389604 0.391176 -0.015179 0.109 Uiso 1 1 calc R U . . .
H4C H 0.305931 0.426562 -0.014523 0.109 Uiso 1 1 calc R U . . .
C5 C 0.5348(3) 0.3406(3) 0.1689(2) 0.0527(14) Uani 1 1 d . . . . .
C6 C 0.5618(3) 0.2834(3) 0.2018(2) 0.0523(14) Uani 1 1 d . . . . .
C7 C 0.6416(3) 0.2796(3) 0.2329(2) 0.0631(16) Uani 1 1 d . . . . .
H7 H 0.658794 0.240961 0.255043 0.076 Uiso 1 1 calc R U . . .
C8 C 0.6969(4) 0.3311(3) 0.2322(3) 0.0689(17) Uani 1 1 d . . . . .
H8 H 0.752375 0.326602 0.252056 0.083 Uiso 1 1 calc R U . . .
C9 C 0.6713(4) 0.3879(3) 0.2032(2) 0.0664(17) Uani 1 1 d . . . . .
H9 H 0.709047 0.423910 0.203995 0.080 Uiso 1 1 calc R U . . .
C10 C 0.5915(4) 0.3953(3) 0.1721(2) 0.0600(15) Uani 1 1 d . . . . .
C11 C 0.5043(3) 0.2242(3) 0.2011(2) 0.0633(16) Uani 1 1 d . . . . .
H11 H 0.448221 0.243440 0.194474 0.076 Uiso 1 1 calc R U . . .
C12 C 0.5239(5) 0.1841(5) 0.2489(4) 0.161(5) Uani 1 1 d . . . . .
H12C H 0.582789 0.176290 0.261526 0.241 Uiso 1 1 calc R U . . .
H12B H 0.495641 0.139649 0.242243 0.241 Uiso 1 1 calc R U . . .
H12A H 0.506451 0.209529 0.274969 0.241 Uiso 1 1 calc R U . . .
C13 C 0.5044(5) 0.1770(4) 0.1562(4) 0.124(3) Uani 1 1 d . . . . .
H13A H 0.493205 0.204210 0.124424 0.186 Uiso 1 1 calc R U . . .
H13B H 0.462362 0.141612 0.152179 0.186 Uiso 1 1 calc R U . . .
H13C H 0.557792 0.154876 0.163207 0.186 Uiso 1 1 calc R U . . .
C14 C 0.5656(4) 0.4643(3) 0.1465(3) 0.0755(18) Uani 1 1 d . . . . .
H14 H 0.509208 0.459261 0.122449 0.091 Uiso 1 1 calc R U . . .
C15 C 0.6209(6) 0.4901(4) 0.1151(3) 0.131(4) Uani 1 1 d . . . . .
H15A H 0.597495 0.532003 0.096264 0.196 Uiso 1 1 calc R U . . .
H15B H 0.625206 0.454403 0.090512 0.196 Uiso 1 1 calc R U . . .
H15C H 0.675062 0.500361 0.138523 0.196 Uiso 1 1 calc R U . . .
C16 C 0.5631(4) 0.5183(3) 0.1875(3) 0.083(2) Uani 1 1 d . . . . .
H16A H 0.617724 0.523818 0.211779 0.124 Uiso 1 1 calc R U . . .
H16B H 0.525557 0.502949 0.206228 0.124 Uiso 1 1 calc R U . . .
H16C H 0.544460 0.562477 0.170591 0.124 Uiso 1 1 calc R U . . .
C17 C 0.2453(3) 0.4417(3) 0.0613(2) 0.0517(14) Uani 1 1 d . . . . .
C18 C 0.2650(4) 0.5118(3) 0.0530(2) 0.0573(15) Uani 1 1 d . . . . .
C19 C 0.2030(4) 0.5592(3) 0.0349(2) 0.0709(18) Uani 1 1 d . . . . .
H19 H 0.216295 0.604764 0.027214 0.085 Uiso 1 1 calc R U . . .
C20 C 0.1222(4) 0.5423(3) 0.0275(2) 0.0752(18) Uani 1 1 d . . . . .
H20 H 0.080504 0.575607 0.014995 0.090 Uiso 1 1 calc R U . . .
C21 C 0.1033(4) 0.4763(3) 0.0386(2) 0.0713(17) Uani 1 1 d . . . . .
H21 H 0.048105 0.464847 0.034462 0.086 Uiso 1 1 calc R U . . .
C22 C 0.1619(4) 0.4264(3) 0.0555(2) 0.0591(15) Uani 1 1 d . . . . .
C23 C 0.3526(4) 0.5374(3) 0.0688(3) 0.0738(19) Uani 1 1 d . . . . .
H23 H 0.389327 0.497126 0.081793 0.089 Uiso 1 1 calc R U . . .
C24 C 0.3761(6) 0.5697(5) 0.0243(3) 0.143(4) Uani 1 1 d . . . . .
H24A H 0.356286 0.540691 -0.006471 0.215 Uiso 1 1 calc R U . . .
H24B H 0.435523 0.573474 0.033565 0.215 Uiso 1 1 calc R U . . .
H24C H 0.351813 0.615653 0.017194 0.215 Uiso 1 1 calc R U . . .
C25 C 0.3671(4) 0.5900(3) 0.1116(3) 0.087(2) Uani 1 1 d . . . . .
H25A H 0.333209 0.630725 0.099151 0.130 Uiso 1 1 calc R U . . .
H25B H 0.424594 0.603505 0.122586 0.130 Uiso 1 1 calc R U . . .
H25C H 0.352918 0.569985 0.140980 0.130 Uiso 1 1 calc R U . . .
C26 C 0.1376(3) 0.3533(3) 0.0645(2) 0.0635(16) Uani 1 1 d . . . . .
H26 H 0.185716 0.330952 0.089556 0.076 Uiso 1 1 calc R U . . .
C27 C 0.0661(4) 0.3479(3) 0.0868(3) 0.092(2) Uani 1 1 d . . . . .
H27A H 0.076993 0.376419 0.117966 0.138 Uiso 1 1 calc R U . . .
H27B H 0.059144 0.299734 0.095673 0.138 Uiso 1 1 calc R U . . .
H27C H 0.016317 0.364018 0.061207 0.138 Uiso 1 1 calc R U . . .
C28 C 0.1189(5) 0.3132(3) 0.0142(3) 0.095(2) Uani 1 1 d . . . . .
H28A H 0.074372 0.335813 -0.012037 0.143 Uiso 1 1 calc R U . . .
H28B H 0.102775 0.266041 0.019718 0.143 Uiso 1 1 calc R U . . .
H28C H 0.167426 0.311852 0.002384 0.143 Uiso 1 1 calc R U . . .
C29 C 0.3109(3) 0.4011(3) 0.2066(2) 0.0536(14) Uani 1 1 d . . . A 1
C30 C 0.3452(13) 0.4790(13) 0.2227(10) 0.048(4) Uani 0.671(5) 1 d D U P A 1
H30 H 0.385610 0.505302 0.213845 0.058 Uiso 0.671(5) 1 calc R U P A 1
C31 C 0.2946(7) 0.4948(6) 0.2545(5) 0.038(3) Uani 0.671(5) 1 d D . P A 1
C32 C 0.2244(7) 0.4595(5) 0.2587(5) 0.039(3) Uani 0.671(5) 1 d D . P A 1
C33 C 0.1681(12) 0.4748(10) 0.2880(8) 0.034(3) Uani 0.671(5) 1 d D U P A 1
H33 H 0.125575 0.449103 0.294982 0.041 Uiso 0.671(5) 1 calc R U P A 1
C34 C 0.2057(3) 0.5554(3) 0.3053(2) 0.0504(13) Uani 1 1 d . U . A 1
C35 C 0.1005(3) 0.5587(2) 0.4391(2) 0.0439(13) Uani 1 1 d . . . . .
C36 C 0.0326(3) 0.5809(2) 0.4032(2) 0.0421(12) Uani 1 1 d . . . . .
C37 C 0.1108(3) 0.5550(3) 0.4959(2) 0.0557(15) Uani 1 1 d . . . . .
H37A H 0.144584 0.515067 0.510729 0.084 Uiso 1 1 calc R U . . .
H37B H 0.057286 0.550249 0.501411 0.084 Uiso 1 1 calc R U . . .
H37C H 0.137122 0.597211 0.512670 0.084 Uiso 1 1 calc R U . . .
C38 C -0.0411(3) 0.6048(3) 0.4187(2) 0.0533(14) Uani 1 1 d . . . . .
H38A H -0.026930 0.646306 0.440119 0.080 Uiso 1 1 calc R U . . .
H38B H -0.057874 0.568260 0.438248 0.080 Uiso 1 1 calc R U . . .
H38C H -0.085937 0.615341 0.387577 0.080 Uiso 1 1 calc R U . . .
C39 C 0.2332(3) 0.5060(3) 0.44821(19) 0.0455(13) Uani 1 1 d . . . . .
C40 C 0.3146(3) 0.5282(3) 0.4708(2) 0.0507(14) Uani 1 1 d . . . . .
C41 C 0.3740(3) 0.4810(3) 0.4951(2) 0.0620(15) Uani 1 1 d . . . . .
H41 H 0.428097 0.496719 0.510344 0.074 Uiso 1 1 calc R U . . .
C42 C 0.3569(4) 0.4117(3) 0.4979(2) 0.0630(16) Uani 1 1 d . . . . .
H42 H 0.398304 0.380394 0.515520 0.076 Uiso 1 1 calc R U . . .
C43 C 0.2791(3) 0.3892(3) 0.4746(2) 0.0575(15) Uani 1 1 d . . . . .
H43 H 0.267384 0.341569 0.476545 0.069 Uiso 1 1 calc R U . . .
C44 C 0.2165(3) 0.4331(3) 0.4482(2) 0.0492(14) Uani 1 1 d . . . . .
C45 C 0.3361(3) 0.6034(3) 0.4704(2) 0.0620(16) Uani 1 1 d . . . . .
H45 H 0.287726 0.627589 0.447049 0.074 Uiso 1 1 calc R U . . .
C46 C 0.3536(6) 0.6358(4) 0.5234(3) 0.124(3) Uani 1 1 d . . . . .
H46A H 0.307331 0.628229 0.536764 0.186 Uiso 1 1 calc R U . . .
H46B H 0.362437 0.685487 0.520912 0.186 Uiso 1 1 calc R U . . .
H46C H 0.402548 0.614825 0.546884 0.186 Uiso 1 1 calc R U . . .
C47 C 0.4064(5) 0.6166(4) 0.4503(4) 0.124(3) Uani 1 1 d . . . . .
H47A H 0.454256 0.591697 0.471480 0.187 Uiso 1 1 calc R U . . .
H47B H 0.418078 0.666178 0.451798 0.187 Uiso 1 1 calc R U . . .
H47C H 0.393053 0.600745 0.414476 0.187 Uiso 1 1 calc R U . . .
C48 C 0.1353(3) 0.4038(3) 0.4171(2) 0.0512(14) Uani 1 1 d . . . . .
H48 H 0.104817 0.441279 0.394003 0.061 Uiso 1 1 calc R U . . .
C49 C 0.0835(4) 0.3804(3) 0.4512(3) 0.0755(19) Uani 1 1 d . . . . .
H49A H 0.030501 0.364284 0.429338 0.113 Uiso 1 1 calc R U . . .
H49B H 0.075673 0.419260 0.472330 0.113 Uiso 1 1 calc R U . . .
H49C H 0.111338 0.342835 0.473742 0.113 Uiso 1 1 calc R U . . .
C50 C 0.1442(4) 0.3442(3) 0.3829(3) 0.0732(18) Uani 1 1 d . . . . .
H50A H 0.170054 0.305136 0.404570 0.110 Uiso 1 1 calc R U . . .
H50B H 0.178067 0.358585 0.361409 0.110 Uiso 1 1 calc R U . . .
H50C H 0.090395 0.330381 0.360755 0.110 Uiso 1 1 calc R U . . .
C51 C -0.0401(3) 0.5936(3) 0.3116(2) 0.0471(13) Uani 1 1 d . . . . .
C52 C -0.0567(3) 0.6470(3) 0.2741(2) 0.0502(14) Uani 1 1 d . . . . .
C53 C -0.1272(4) 0.6468(3) 0.2334(2) 0.0693(17) Uani 1 1 d . . . . .
H53 H -0.137275 0.683236 0.208940 0.083 Uiso 1 1 calc R U . . .
C54 C -0.1836(4) 0.5944(3) 0.2276(3) 0.0733(18) Uani 1 1 d . . . . .
H54 H -0.232568 0.595201 0.199693 0.088 Uiso 1 1 calc R U . . .
C55 C -0.1679(3) 0.5410(3) 0.2627(3) 0.0641(16) Uani 1 1 d . . . . .
H55 H -0.206501 0.504708 0.258286 0.077 Uiso 1 1 calc R U . . .
C56 C -0.0980(3) 0.5383(3) 0.3041(2) 0.0476(13) Uani 1 1 d . . . . .
C57 C 0.0020(3) 0.7064(3) 0.2781(2) 0.0610(15) Uani 1 1 d . . . . .
H57 H 0.044391 0.702749 0.312391 0.073 Uiso 1 1 calc R U . . .
C58 C 0.0460(4) 0.7017(3) 0.2363(3) 0.097(2) Uani 1 1 d . . . . .
H58A H 0.074839 0.657578 0.239542 0.146 Uiso 1 1 calc R U . . .
H58B H 0.085114 0.739633 0.240824 0.146 Uiso 1 1 calc R U . . .
H58C H 0.006013 0.704873 0.202048 0.146 Uiso 1 1 calc R U . . .
C59 C -0.0378(4) 0.7773(3) 0.2756(3) 0.082(2) Uani 1 1 d . . . . .
H59A H -0.077662 0.783697 0.241616 0.124 Uiso 1 1 calc R U . . .
H59B H 0.004031 0.813206 0.281290 0.124 Uiso 1 1 calc R U . . .
H59C H -0.065240 0.780481 0.302423 0.124 Uiso 1 1 calc R U . . .
C60 C -0.0809(3) 0.4734(2) 0.3358(2) 0.0512(14) Uani 1 1 d . . . . .
H60 H -0.032158 0.481847 0.366282 0.061 Uiso 1 1 calc R U . . .
C61 C -0.1516(4) 0.4516(3) 0.3562(3) 0.0730(18) Uani 1 1 d . . . . .
H61A H -0.166121 0.489922 0.375237 0.110 Uiso 1 1 calc R U . . .
H61B H -0.135043 0.411763 0.379160 0.110 Uiso 1 1 calc R U . . .
H61C H -0.198838 0.439078 0.327026 0.110 Uiso 1 1 calc R U . . .
C62 C -0.0606(3) 0.4147(3) 0.3045(2) 0.0654(16) Uani 1 1 d . . . . .
H62A H -0.106345 0.407414 0.273222 0.098 Uiso 1 1 calc R U . . .
H62B H -0.050738 0.372479 0.325232 0.098 Uiso 1 1 calc R U . . .
H62C H -0.011795 0.426544 0.294789 0.098 Uiso 1 1 calc R U . . .
C63 C 0.2942(4) 0.2090(3) 0.0963(2) 0.0661(17) Uani 1 1 d . . . . .
H63A H 0.348958 0.207076 0.091603 0.079 Uiso 1 1 calc R U . . .
H63B H 0.255861 0.229228 0.064909 0.079 Uiso 1 1 calc R U . . .
C64 C 0.2669(4) 0.1386(3) 0.1057(3) 0.084(2) Uani 1 1 d . . . . .
H64A H 0.302667 0.102945 0.097899 0.100 Uiso 1 1 calc R U . . .
H64B H 0.210239 0.130151 0.084277 0.100 Uiso 1 1 calc R U . . .
C65 C 0.2732(4) 0.1383(3) 0.1627(3) 0.083(2) Uani 1 1 d . . . . .
H65A H 0.231224 0.107963 0.169485 0.100 Uiso 1 1 calc R U . . .
H65B H 0.327592 0.122427 0.183815 0.100 Uiso 1 1 calc R U . . .
C66 C 0.2595(4) 0.2109(3) 0.1742(3) 0.0719(18) Uani 1 1 d . . . . .
H66A H 0.200644 0.220993 0.165811 0.086 Uiso 1 1 calc R U . . .
H66B H 0.286150 0.221534 0.211046 0.086 Uiso 1 1 calc R U . . .
C67 C 0.2368(4) 0.7494(4) 0.3591(3) 0.095(2) Uani 1 1 d . . . . .
H67A H 0.290498 0.728578 0.361896 0.114 Uiso 1 1 calc R U . B 1
H67B H 0.210601 0.762866 0.322683 0.114 Uiso 1 1 calc R U . B 1
C68 C 0.2456(7) 0.8083(4) 0.3929(5) 0.169(5) Uani 1 1 d . . . C 1
H68A H 0.303664 0.814624 0.412537 0.203 Uiso 1 1 calc R U . C 1
H68B H 0.226707 0.850451 0.372142 0.203 Uiso 1 1 calc R U . C 1
C69 C 0.1991(7) 0.7979(4) 0.4276(4) 0.168(5) Uani 1 1 d . . . C 1
H69A H 0.160290 0.836513 0.424708 0.202 Uiso 1 1 calc R U . C 1
H69B H 0.235421 0.796300 0.463505 0.202 Uiso 1 1 calc R U . C 1
C70 C 0.1556(4) 0.7344(3) 0.4149(3) 0.079(2) Uani 1 1 d . . . . .
H70A H 0.096456 0.743084 0.400871 0.094 Uiso 1 1 calc R U . C 1
H70B H 0.165420 0.704870 0.445903 0.094 Uiso 1 1 calc R U . C 1
C71 C 0.2204(13) 0.7058(13) 0.1662(8) 0.109(7) Uani 0.45(2) 1 d D . P D 1
H71A H 0.270082 0.677500 0.180079 0.130 Uiso 0.45(2) 1 calc R U P D 1
H71B H 0.203038 0.725232 0.194976 0.130 Uiso 0.45(2) 1 calc R U P D 1
C72 C 0.2309(13) 0.7608(10) 0.1289(11) 0.103(8) Uani 0.45(2) 1 d D . P D 1
H72A H 0.279604 0.751505 0.117666 0.123 Uiso 0.45(2) 1 calc R U P D 1
H72B H 0.236111 0.807057 0.144894 0.123 Uiso 0.45(2) 1 calc R U P D 1
C73 C 0.1529(16) 0.7556(13) 0.0832(11) 0.164(14) Uani 0.45(2) 1 d D . P D 1
H73A H 0.127654 0.801678 0.074838 0.196 Uiso 0.45(2) 1 calc R U P D 1
H73B H 0.165730 0.737732 0.052308 0.196 Uiso 0.45(2) 1 calc R U P D 1
C74 C 0.0961(6) 0.7080(5) 0.0981(4) 0.130(3) Uani 1 1 d D . . . .
H74A H 0.060722 0.731516 0.115649 0.156 Uiso 0.45(2) 1 calc R U P D 1
H74B H 0.063156 0.679699 0.068952 0.156 Uiso 0.45(2) 1 calc R U P D 1
H74C H 0.053265 0.674742 0.080321 0.156 Uiso 0.55(2) 1 calc R U P D 2
H74D H 0.072423 0.739117 0.118700 0.156 Uiso 0.55(2) 1 calc R U P D 2
C75 C -0.0476(6) 0.5614(5) 0.1090(3) 0.121(3) Uani 1 1 d . . . . .
H75A H -0.039435 0.559502 0.074434 0.145 Uiso 1 1 calc R U . . .
H75B H -0.050134 0.610418 0.118620 0.145 Uiso 1 1 calc R U . . .
C76 C -0.1249(6) 0.5257(8) 0.1079(4) 0.157(5) Uani 1 1 d . . . . .
H76A H -0.162801 0.557693 0.117541 0.188 Uiso 1 1 calc R U . . .
H76B H -0.151996 0.506513 0.073242 0.188 Uiso 1 1 calc R U . . .
C77 C -0.0984(6) 0.4698(5) 0.1468(4) 0.130(3) Uani 1 1 d . . . . .
H77A H -0.136559 0.464988 0.167543 0.156 Uiso 1 1 calc R U . . .
H77B H -0.094891 0.425185 0.129811 0.156 Uiso 1 1 calc R U . . .
C78 C -0.0177(5) 0.4920(4) 0.1792(3) 0.098(2) Uani 1 1 d . . . . .
H78A H -0.022619 0.522419 0.207373 0.118 Uiso 1 1 calc R U . . .
H78B H 0.016226 0.451674 0.194465 0.118 Uiso 1 1 calc R U . . .
C79 C 0.4111(4) 0.2739(3) 0.4185(3) 0.088(2) Uani 1 1 d . . . . .
H79A H 0.386529 0.260157 0.445613 0.105 Uiso 1 1 calc R U . . .
H79B H 0.457397 0.305263 0.433974 0.105 Uiso 1 1 calc R U . . .
C80 C 0.4396(5) 0.2123(4) 0.3966(3) 0.097(2) Uani 1 1 d . . . . .
H80A H 0.488863 0.222399 0.386207 0.116 Uiso 1 1 calc R U . E 1
H80B H 0.450844 0.173287 0.421238 0.116 Uiso 1 1 calc R U . E 1
C81 C 0.3703(6) 0.1984(5) 0.3524(4) 0.134(2) Uani 1 1 d . U . F 1
H81A H 0.340170 0.158198 0.359746 0.161 Uiso 1 1 calc R U . F 1
H81B H 0.389360 0.186846 0.322362 0.161 Uiso 1 1 calc R U . F 1
C82 C 0.3153(6) 0.2586(5) 0.3396(4) 0.127(2) Uani 1 1 d . U . . .
H82A H 0.310832 0.276157 0.304590 0.152 Uiso 1 1 calc R U . F 1
H82B H 0.260347 0.246634 0.341390 0.152 Uiso 1 1 calc R U . F 1
C83 C 0.5057(4) 0.3786(3) 0.3330(3) 0.084(2) Uani 1 1 d . . . . .
H83A H 0.459454 0.368355 0.302064 0.100 Uiso 1 1 calc R U . . .
H83B H 0.519114 0.336232 0.354270 0.100 Uiso 1 1 calc R U . . .
C84 C 0.5752(6) 0.4009(4) 0.3180(4) 0.138(4) Uani 1 1 d . . . . .
H84A H 0.560834 0.404499 0.279927 0.165 Uiso 1 1 calc R U . . .
H84B H 0.620392 0.367528 0.330060 0.165 Uiso 1 1 calc R U . . .
C85 C 0.5991(6) 0.4679(5) 0.3416(4) 0.137(4) Uani 1 1 d . . . . .
H85A H 0.648226 0.463952 0.371856 0.164 Uiso 1 1 calc R U . . .
H85B H 0.610455 0.500518 0.316537 0.164 Uiso 1 1 calc R U . . .
C86 C 0.5297(5) 0.4902(3) 0.3571(3) 0.097(2) Uani 1 1 d . . . . .
H86A H 0.548250 0.514995 0.390470 0.116 Uiso 1 1 calc R U . . .
H86B H 0.495614 0.521993 0.330908 0.116 Uiso 1 1 calc R U . . .
C71A C 0.2176(11) 0.7259(9) 0.1397(9) 0.109(7) Uani 0.55(2) 1 d D . P D 2
H71C H 0.273761 0.707680 0.152516 0.131 Uiso 0.55(2) 1 calc R U P D 2
H71D H 0.209213 0.758774 0.165611 0.131 Uiso 0.55(2) 1 calc R U P D 2
C72A C 0.2053(8) 0.7625(8) 0.0881(8) 0.081(5) Uani 0.55(2) 1 d D . P D 2
H72C H 0.215249 0.812705 0.092939 0.097 Uiso 0.55(2) 1 calc R U P D 2
H72D H 0.241346 0.743263 0.069145 0.097 Uiso 0.55(2) 1 calc R U P D 2
C73A C 0.1168(10) 0.7476(8) 0.0603(6) 0.078(5) Uani 0.55(2) 1 d D . P D 2
H73C H 0.084146 0.790412 0.052219 0.094 Uiso 0.55(2) 1 calc R U P D 2
H73D H 0.110312 0.721006 0.028209 0.094 Uiso 0.55(2) 1 calc R U P D 2
C33A C 0.286(2) 0.5659(15) 0.2924(12) 0.064(12) Uani 0.329(5) 1 d D U P A 2
H33A H 0.275906 0.614122 0.290110 0.077 Uiso 0.329(5) 1 calc R U P A 2
C32A C 0.2875(14) 0.5066(12) 0.2608(9) 0.049(8) Uani 0.329(5) 1 d D . P A 2
C31A C 0.2328(14) 0.4477(12) 0.2519(9) 0.047(7) Uani 0.329(5) 1 d D . P A 2
S2A S 0.1707(11) 0.4857(9) 0.2846(7) 0.112(6) Uani 0.329(5) 1 d D . P A 2
C30A C 0.234(2) 0.3948(14) 0.2166(11) 0.064(11) Uani 0.329(5) 1 d D . P A 2
H30A H 0.245038 0.347188 0.214133 0.076 Uiso 0.329(5) 1 calc R U P A 2
S1A S 0.3509(10) 0.4713(10) 0.2281(6) 0.091(5) Uani 0.329(5) 1 d D . P A 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
O3 K1 C18 91.72(15) . . ?
O3 K1 C19 73.91(16) . . ?
O3 K1 C20 77.57(17) . . ?
O3 K1 C22 121.24(17) . . ?
O3 K1 C31 113.2(2) . . ?
O3 K1 C32 125.6(2) . . ?
O3 K1 C32A 108.8(5) . . ?
O3 K1 C31A 130.9(4) . . ?
O3 K1 C30A 155.3(5) . . ?
O3 K1 S1A 118.4(4) . . ?
O4 K1 O3 89.15(19) . . ?
O4 K1 C18 130.51(16) . . ?
O4 K1 C19 113.50(17) . . ?
O4 K1 C20 89.52(17) . . ?
O4 K1 C22 96.83(15) . . ?
O4 K1 C31 114.5(3) . . ?
O4 K1 C32 90.3(2) . . ?
O4 K1 C32A 111.0(4) . . ?
O4 K1 C31A 93.7(4) . . ?
O4 K1 C30A 97.8(6) . . ?
O4 K1 S1A 135.9(3) . . ?
C19 K1 C18 23.62(14) . . ?
C19 K1 S1A 107.3(3) . . ?
C20 K1 C18 42.92(16) . . ?
C20 K1 C19 24.59(15) . . ?
C20 K1 C22 44.31(15) . . ?
C20 K1 C32 156.8(2) . . ?
C20 K1 C30A 125.9(5) . . ?
C20 K1 S1A 127.7(3) . . ?
C22 K1 C18 42.94(13) . . ?
C22 K1 C19 50.17(14) . . ?
C22 K1 C30A 81.6(5) . . ?
C22 K1 S1A 96.5(3) . . ?
C31 K1 C18 110.4(3) . . ?
C31 K1 C19 131.5(3) . . ?
C31 K1 C20 153.0(3) . . ?
C31 K1 C22 116.7(2) . . ?
C31 K1 C32 26.2(2) . . ?
C32 K1 C18 127.1(2) . . ?
C32 K1 C19 150.7(2) . . ?
C32 K1 C22 112.8(2) . . ?
C32A K1 C18 115.4(4) . . ?
C32A K1 C19 135.5(4) . . ?
C32A K1 C20 158.3(4) . . ?
C32A K1 C22 122.6(4) . . ?
C32A K1 C31A 26.9(3) . . ?
C32A K1 C30A 46.7(6) . . ?
C32A K1 S1A 30.8(4) . . ?
C31A K1 C18 121.2(3) . . ?
C31A K1 C19 144.8(3) . . ?
C31A K1 C20 151.3(4) . . ?
C31A K1 C22 107.0(4) . . ?
C31A K1 C30A 25.5(5) . . ?
C31A K1 S1A 42.2(4) . . ?
C30A K1 C18 101.3(5) . . ?
C30A K1 C19 123.4(5) . . ?
C30A K1 S1A 43.5(6) . . ?
S1A K1 C18 85.3(3) . . ?
O5 K2 O6 80.14(12) . . ?
O5 K2 C31 108.7(2) . . ?
O5 K2 C32 99.1(2) . . ?
O5 K2 C39 115.74(12) . . ?
O5 K2 C40 122.24(13) . . ?
O5 K2 C41 102.46(14) . . ?
O5 K2 C44 90.72(12) . . ?
O5 K2 C33A 139.7(5) . . ?
O5 K2 C32A 113.9(4) . . ?
O5 K2 C31A 94.5(4) . . ?
O5 K2 S2A 109.9(3) . . ?
O6 K2 C31 79.8(2) . . ?
O6 K2 C32 101.1(2) . . ?
O6 K2 C39 144.36(14) . . ?
O6 K2 C40 119.02(14) . . ?
O6 K2 C41 103.40(14) . . ?
O6 K2 C44 150.47(15) . . ?
O6 K2 C33A 91.6(7) . . ?
O6 K2 C32A 83.3(4) . . ?
O6 K2 C31A 96.6(3) . . ?
O6 K2 S2A 124.7(3) . . ?
C32 K2 C31 25.36(18) . . ?
C32 K2 C39 107.0(2) . . ?
C32 K2 C40 125.0(2) . . ?
C32 K2 C41 149.7(2) . . ?
C32 K2 C44 108.0(2) . . ?
C39 K2 C31 119.7(2) . . ?
C39 K2 C31A 112.6(3) . . ?
C40 K2 C31 127.4(2) . . ?
C40 K2 C39 25.34(12) . . ?
C40 K2 C41 24.92(13) . . ?
C40 K2 C44 44.65(13) . . ?
C40 K2 C33A 96.4(5) . . ?
C40 K2 C32A 121.8(4) . . ?
C40 K2 C31A 131.0(3) . . ?
C40 K2 S2A 101.3(3) . . ?
C41 K2 C31 148.7(2) . . ?
C41 K2 C39 43.96(13) . . ?
C41 K2 C44 51.00(14) . . ?
C41 K2 C31A 155.6(3) . . ?
C41 K2 S2A 125.0(3) . . ?
C44 K2 C31 129.6(2) . . ?
C44 K2 C39 25.57(12) . . ?
C44 K2 C31A 112.2(3) . . ?
C33A K2 C39 93.8(6) . . ?
C33A K2 C41 117.8(5) . . ?
C33A K2 C44 112.6(7) . . ?
C33A K2 C31A 47.0(6) . . ?
C33A K2 S2A 45.1(7) . . ?
C32A K2 C39 114.4(4) . . ?
C32A K2 C41 143.7(4) . . ?
C32A K2 C44 125.8(4) . . ?
C32A K2 C33A 25.9(5) . . ?
C32A K2 C31A 25.9(3) . . ?
C32A K2 S2A 42.1(4) . . ?
S2A K2 C39 81.7(3) . . ?
S2A K2 C44 84.8(3) . . ?
S2A K2 C31A 30.9(3) . . ?
C29 S1 K1 74.9(2) . . ?
C32 S1 K1 64.2(4) . . ?
C32 S1 C29 96.0(4) . . ?
K2 S2 K1 118.51(10) . . ?
C31 S2 K1 53.4(5) . . ?
C31 S2 K2 71.2(5) . . ?
C34 S2 K1 88.9(2) . . ?
C34 S2 K2 71.5(2) . . ?
C34 S2 C31 96.5(4) . . ?
O1 Mg1 C1 108.73(15) . . ?
O1 Mg1 C2 108.11(16) . . ?
O1 Mg1 C29 108.18(18) . . ?
N1 Mg1 O1 109.89(16) . . ?
N1 Mg1 N2 87.37(18) . . ?
N1 Mg1 C1 30.12(18) . . ?
N1 Mg1 C2 58.15(18) . . ?
N1 Mg1 C29 128.6(2) . . ?
N2 Mg1 O1 106.12(17) . . ?
N2 Mg1 C1 58.11(18) . . ?
N2 Mg1 C2 29.90(17) . . ?
N2 Mg1 C29 113.5(2) . . ?
C1 Mg1 C2 28.33(15) . . ?
C29 Mg1 C1 142.95(18) . . ?
C29 Mg1 C2 135.29(19) . . ?
O2 Mg2 K2 119.33(12) . . ?
O2 Mg2 C34 114.94(18) . . ?
O2 Mg2 C35 102.51(15) . . ?
O2 Mg2 C36 103.08(14) . . ?
O2 Mg2 S2A 141.1(3) . . ?
N3 Mg2 K2 67.85(11) . . ?
N3 Mg2 O2 103.98(17) . . ?
N3 Mg2 N4 87.17(17) . . ?
N3 Mg2 C34 113.54(19) . . ?
N3 Mg2 C35 30.02(15) . . ?
N3 Mg2 C36 58.31(16) . . ?
N3 Mg2 S2A 102.1(4) . . ?
N4 Mg2 K2 130.98(12) . . ?
N4 Mg2 O2 107.03(16) . . ?
N4 Mg2 C34 125.3(2) . . ?
N4 Mg2 C35 58.46(16) . . ?
N4 Mg2 C36 30.33(16) . . ?
N4 Mg2 S2A 102.6(3) . . ?
C34 Mg2 K2 46.57(15) . . ?
C34 Mg2 C35 135.61(18) . . ?
C34 Mg2 C36 141.69(18) . . ?
C35 Mg2 K2 94.91(11) . . ?
C35 Mg2 S2A 114.4(3) . . ?
C36 Mg2 K2 117.45(11) . . ?
C36 Mg2 C35 28.58(14) . . ?
C36 Mg2 S2A 115.1(3) . . ?
S2A Mg2 K2 48.2(4) . . ?
C63 O1 Mg1 118.7(3) . . ?
C66 O1 Mg1 132.5(3) . . ?
C66 O1 C63 108.8(4) . . ?
C67 O2 Mg2 132.8(4) . . ?
C70 O2 Mg2 117.9(3) . . ?
C70 O2 C67 109.4(4) . . ?
C71 O3 K1 111.6(12) . . ?
C71 O3 C74 119.2(13) . . ?
C74 O3 K1 128.7(6) . . ?
C74 O3 C71A 95.0(10) . . ?
C71A O3 K1 133.7(9) . . ?
C75 O4 K1 126.2(5) . . ?
C75 O4 C78 106.4(6) . . ?
C78 O4 K1 127.4(5) . . ?
C79 O5 K2 121.6(4) . . ?
C82 O5 K2 129.1(5) . . ?
C82 O5 C79 109.0(6) . . ?
C83 O6 K2 122.2(4) . . ?
C86 O6 K2 122.1(4) . . ?
C86 O6 C83 107.7(4) . . ?
C1 N1 Mg1 105.0(3) . . ?
C5 N1 Mg1 133.8(3) . . ?
C5 N1 C1 120.3(4) . . ?
C2 N2 Mg1 105.5(4) . . ?
C17 N2 Mg1 128.6(3) . . ?
C17 N2 C2 121.1(4) . . ?
C35 N3 Mg2 105.9(3) . . ?
C39 N3 Mg2 131.2(3) . . ?
C39 N3 C35 120.2(4) . . ?
C36 N4 Mg2 104.3(3) . . ?
C51 N4 Mg2 135.0(3) . . ?
C51 N4 C36 120.0(4) . . ?
N1 C1 Mg1 44.9(2) . . ?
N1 C1 C3 116.9(5) . . ?
C2 C1 Mg1 76.8(3) . . ?
C2 C1 N1 120.8(4) . . ?
C2 C1 C3 121.7(5) . . ?
C3 C1 Mg1 154.8(4) . . ?
N2 C2 Mg1 44.6(2) . . ?
N2 C2 C4 115.7(5) . . ?
C1 C2 Mg1 74.9(3) . . ?
C1 C2 N2 119.1(5) . . ?
C1 C2 C4 123.7(5) . . ?
C4 C2 Mg1 154.2(4) . . ?
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 C6 120.2(5) . . ?
N1 C5 C10 122.6(5) . . ?
C6 C5 C10 117.1(5) . . ?
C5 C6 C11 119.8(5) . . ?
C7 C6 C5 120.4(5) . . ?
C7 C6 C11 119.7(5) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(6) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(6) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.1(5) . . ?
C10 C9 H9 119.0 . . ?
C5 C10 C14 121.8(6) . . ?
C9 C10 C5 119.7(5) . . ?
C9 C10 C14 118.3(5) . . ?
C6 C11 H11 108.2 . . ?
C6 C11 C13 108.1(5) . . ?
C12 C11 C6 114.5(6) . . ?
C12 C11 H11 108.2 . . ?
C12 C11 C13 109.5(7) . . ?
C13 C11 H11 108.2 . . ?
C11 C12 H12C 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
H12C C12 H12B 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 H12A 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 108.0 . . ?
C10 C14 C15 113.3(6) . . ?
C10 C14 C16 109.8(5) . . ?
C15 C14 H14 108.0 . . ?
C16 C14 H14 108.0 . . ?
C16 C14 C15 109.5(5) . . ?
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 K1 121.0(3) . . ?
N2 C17 C18 123.3(5) . . ?
N2 C17 C22 119.4(5) . . ?
C18 C17 K1 76.9(3) . . ?
C22 C17 K1 68.6(3) . . ?
C22 C17 C18 117.2(5) . . ?
C17 C18 K1 79.1(3) . . ?
C17 C18 C23 121.7(5) . . ?
C19 C18 K1 73.5(3) . . ?
C19 C18 C17 119.5(5) . . ?
C19 C18 C23 118.5(5) . . ?
C23 C18 K1 112.5(4) . . ?
K1 C19 H19 117.4 . . ?
C18 C19 K1 82.9(3) . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.9(5) . . ?
C20 C19 K1 71.2(4) . . ?
C20 C19 H19 119.1 . . ?
K1 C20 H20 111.4 . . ?
C19 C20 K1 84.2(4) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 K1 74.3(4) . . ?
C21 C20 C19 118.8(6) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 122.0(6) . . ?
C22 C21 H21 119.0 . . ?
C17 C22 K1 87.0(3) . . ?
C17 C22 C26 119.5(5) . . ?
C21 C22 K1 71.6(4) . . ?
C21 C22 C17 120.3(5) . . ?
C21 C22 C26 120.1(5) . . ?
C26 C22 K1 115.4(4) . . ?
C18 C23 H23 108.2 . . ?
C24 C23 C18 112.9(6) . . ?
C24 C23 H23 108.2 . . ?
C25 C23 C18 111.0(5) . . ?
C25 C23 H23 108.2 . . ?
C25 C23 C24 108.1(5) . . ?
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 107.5 . . ?
C22 C26 C27 114.8(5) . . ?
C27 C26 H26 107.5 . . ?
C28 C26 C22 109.2(5) . . ?
C28 C26 H26 107.5 . . ?
C28 C26 C27 109.9(5) . . ?
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 K1 76.2(2) . . ?
S1 C29 Mg1 124.5(3) . . ?
Mg1 C29 K1 108.9(2) . . ?
C30 C29 K1 65.5(9) . . ?
C30 C29 S1 112.5(7) . . ?
C30 C29 Mg1 119.7(8) . . ?
C29 C30 H30 131.4 . . ?
C31 C30 C29 97.1(12) . . ?
C31 C30 H30 131.4 . . ?
K1 C31 K2 152.1(4) . . ?
S2 C31 K1 99.1(6) . . ?
S2 C31 K2 78.0(5) . . ?
C30 C31 K1 81.3(12) . . ?
C30 C31 K2 123.0(13) . . ?
C30 C31 S2 126.4(12) . . ?
C32 C31 K1 80.8(9) . . ?
C32 C31 K2 73.0(9) . . ?
C32 C31 S2 103.3(10) . . ?
C32 C31 C30 129.1(14) . . ?
K1 C32 K2 152.8(3) . . ?
S1 C32 K1 86.2(5) . . ?
S1 C32 K2 109.8(6) . . ?
C31 C32 K1 73.0(9) . . ?
C31 C32 K2 81.6(9) . . ?
C31 C32 S1 103.8(9) . . ?
C31 C32 C33 131.8(12) . . ?
C33 C32 K1 112.6(11) . . ?
C33 C32 K2 77.4(10) . . ?
C33 C32 S1 124.0(10) . . ?
C32 C33 H33 132.8 . . ?
C32 C33 C34 94.4(10) . . ?
C34 C33 H33 132.8 . . ?
S2 C34 K2 78.4(2) . . ?
S2 C34 Mg2 133.6(3) . . ?
Mg2 C34 K2 105.5(2) . . ?
C33 C34 K2 71.7(8) . . ?
C33 C34 S2 113.3(6) . . ?
C33 C34 Mg2 111.5(6) . . ?
N3 C35 Mg2 44.1(2) . . ?
N3 C35 C37 116.1(5) . . ?
C36 C35 Mg2 74.3(3) . . ?
C36 C35 N3 117.6(4) . . ?
C36 C35 C37 124.6(4) . . ?
C37 C35 Mg2 151.4(3) . . ?
N4 C36 Mg2 45.4(2) . . ?
N4 C36 C38 116.9(4) . . ?
C35 C36 Mg2 77.1(3) . . ?
C35 C36 N4 121.2(4) . . ?
C35 C36 C38 120.8(5) . . ?
C38 C36 Mg2 151.6(3) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 K2 115.2(3) . . ?
N3 C39 C40 119.7(4) . . ?
N3 C39 C44 122.3(5) . . ?
C40 C39 K2 74.7(3) . . ?
C40 C39 C44 117.9(5) . . ?
C44 C39 K2 77.0(3) . . ?
C39 C40 K2 80.0(3) . . ?
C39 C40 C45 120.3(5) . . ?
C41 C40 K2 78.4(3) . . ?
C41 C40 C39 119.9(5) . . ?
C41 C40 C45 119.8(5) . . ?
C45 C40 K2 114.2(3) . . ?
K2 C41 H41 113.2 . . ?
C40 C41 K2 76.7(3) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 K2 81.2(4) . . ?
C42 C41 C40 122.0(5) . . ?
C42 C41 H41 119.0 . . ?
K2 C42 H42 117.9 . . ?
C41 C42 K2 74.3(3) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 K2 78.0(3) . . ?
C43 C42 C41 118.6(5) . . ?
C43 C42 H42 120.7 . . ?
K2 C43 H43 118.1 . . ?
C42 C43 K2 78.0(3) . . ?
C42 C43 H43 118.6 . . ?
C42 C43 C44 122.8(5) . . ?
C44 C43 K2 76.0(3) . . ?
C44 C43 H43 118.6 . . ?
C39 C44 K2 77.4(2) . . ?
C39 C44 C48 121.2(5) . . ?
C43 C44 K2 79.5(3) . . ?
C43 C44 C39 118.4(5) . . ?
C43 C44 C48 120.2(5) . . ?
C48 C44 K2 108.9(3) . . ?
C40 C45 H45 107.4 . . ?
C40 C45 C46 112.1(5) . . ?
C46 C45 H45 107.4 . . ?
C47 C45 C40 113.4(5) . . ?
C47 C45 H45 107.4 . . ?
C47 C45 C46 108.7(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48 107.6 . . ?
C44 C48 C49 112.3(5) . . ?
C44 C48 C50 112.5(4) . . ?
C49 C48 H48 107.6 . . ?
C50 C48 H48 107.6 . . ?
C50 C48 C49 109.1(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N4 C51 C52 118.9(5) . . ?
N4 C51 C56 123.6(5) . . ?
C52 C51 C56 117.4(5) . . ?
C51 C52 C57 121.1(5) . . ?
C53 C52 C51 120.9(5) . . ?
C53 C52 C57 118.0(5) . . ?
C52 C53 H53 119.4 . . ?
C52 C53 C54 121.1(6) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 120.4 . . ?
C53 C54 C55 119.1(6) . . ?
C55 C54 H54 120.4 . . ?
C54 C55 H55 118.9 . . ?
C56 C55 C54 122.3(6) . . ?
C56 C55 H55 118.9 . . ?
C51 C56 C60 122.4(5) . . ?
C55 C56 C51 119.1(5) . . ?
C55 C56 C60 118.1(5) . . ?
C52 C57 H57 107.3 . . ?
C52 C57 C58 111.4(5) . . ?
C52 C57 C59 113.6(5) . . ?
C58 C57 H57 107.3 . . ?
C59 C57 H57 107.3 . . ?
C59 C57 C58 109.5(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60 108.0 . . ?
C56 C60 C61 113.2(4) . . ?
C56 C60 C62 110.2(4) . . ?
C61 C60 H60 108.0 . . ?
C62 C60 H60 108.0 . . ?
C62 C60 C61 109.4(4) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O1 C63 H63A 110.4 . . ?
O1 C63 H63B 110.4 . . ?
O1 C63 C64 106.8(4) . . ?
H63A C63 H63B 108.6 . . ?
C64 C63 H63A 110.4 . . ?
C64 C63 H63B 110.4 . . ?
C63 C64 H64A 110.9 . . ?
C63 C64 H64B 110.9 . . ?
C63 C64 C65 104.4(5) . . ?
H64A C64 H64B 108.9 . . ?
C65 C64 H64A 110.9 . . ?
C65 C64 H64B 110.9 . . ?
C64 C65 H65A 110.9 . . ?
C64 C65 H65B 110.9 . . ?
H65A C65 H65B 109.0 . . ?
C66 C65 C64 104.1(5) . . ?
C66 C65 H65A 110.9 . . ?
C66 C65 H65B 110.9 . . ?
O1 C66 C65 104.4(4) . . ?
O1 C66 H66A 110.9 . . ?
O1 C66 H66B 110.9 . . ?
C65 C66 H66A 110.9 . . ?
C65 C66 H66B 110.9 . . ?
H66A C66 H66B 108.9 . . ?
O2 C67 H67A 110.8 . . ?
O2 C67 H67B 110.8 . . ?
H67A C67 H67B 108.8 . . ?
C68 C67 O2 105.0(6) . . ?
C68 C67 H67A 110.8 . . ?
C68 C67 H67B 110.8 . . ?
C67 C68 H68A 109.8 . . ?
C67 C68 H68B 109.8 . . ?
H68A C68 H68B 108.2 . . ?
C69 C68 C67 109.6(6) . . ?
C69 C68 H68A 109.8 . . ?
C69 C68 H68B 109.8 . . ?
C68 C69 H69A 110.0 . . ?
C68 C69 H69B 110.0 . . ?
C68 C69 C70 108.7(7) . . ?
H69A C69 H69B 108.3 . . ?
C70 C69 H69A 110.0 . . ?
C70 C69 H69B 110.0 . . ?
O2 C70 H70A 110.4 . . ?
O2 C70 H70B 110.4 . . ?
C69 C70 O2 106.5(5) . . ?
C69 C70 H70A 110.4 . . ?
C69 C70 H70B 110.4 . . ?
H70A C70 H70B 108.6 . . ?
O3 C71 H71A 112.4 . . ?
O3 C71 H71B 112.4 . . ?
O3 C71 C72 96.6(14) . . ?
H71A C71 H71B 110.0 . . ?
C72 C71 H71A 112.4 . . ?
C72 C71 H71B 112.4 . . ?
C71 C72 H72A 110.9 . . ?
C71 C72 H72B 110.9 . . ?
C71 C72 C73 104.1(14) . . ?
H72A C72 H72B 108.9 . . ?
C73 C72 H72A 110.9 . . ?
C73 C72 H72B 110.9 . . ?
C72 C73 H73A 110.1 . . ?
C72 C73 H73B 110.1 . . ?
H73A C73 H73B 108.4 . . ?
C74 C73 C72 108.0(17) . . ?
C74 C73 H73A 110.1 . . ?
C74 C73 H73B 110.1 . . ?
O3 C74 C73 92.5(13) . . ?
O3 C74 H74A 113.2 . . ?
O3 C74 H74B 113.2 . . ?
O3 C74 H74C 108.3 . . ?
O3 C74 H74D 108.3 . . ?
C73 C74 H74A 113.2 . . ?
C73 C74 H74B 113.2 . . ?
H74A C74 H74B 110.6 . . ?
H74C C74 H74D 107.4 . . ?
C73A C74 O3 115.9(10) . . ?
C73A C74 H74C 108.3 . . ?
C73A C74 H74D 108.3 . . ?
O4 C75 H75A 110.0 . . ?
O4 C75 H75B 110.0 . . ?
O4 C75 C76 108.5(8) . . ?
H75A C75 H75B 108.4 . . ?
C76 C75 H75A 110.0 . . ?
C76 C75 H75B 110.0 . . ?
C75 C76 H76A 111.0 . . ?
C75 C76 H76B 111.0 . . ?
H76A C76 H76B 109.0 . . ?
C77 C76 C75 103.9(8) . . ?
C77 C76 H76A 111.0 . . ?
C77 C76 H76B 111.0 . . ?
C76 C77 H77A 110.9 . . ?
C76 C77 H77B 110.9 . . ?
H77A C77 H77B 108.9 . . ?
C78 C77 C76 104.3(8) . . ?
C78 C77 H77A 110.9 . . ?
C78 C77 H77B 110.9 . . ?
O4 C78 C77 105.3(7) . . ?
O4 C78 H78A 110.7 . . ?
O4 C78 H78B 110.7 . . ?
C77 C78 H78A 110.7 . . ?
C77 C78 H78B 110.7 . . ?
H78A C78 H78B 108.8 . . ?
O5 C79 H79A 110.2 . . ?
O5 C79 H79B 110.2 . . ?
O5 C79 C80 107.3(6) . . ?
H79A C79 H79B 108.5 . . ?
C80 C79 H79A 110.2 . . ?
C80 C79 H79B 110.2 . . ?
C79 C80 H80A 111.5 . . ?
C79 C80 H80B 111.5 . . ?
H80A C80 H80B 109.3 . . ?
C81 C80 C79 101.2(6) . . ?
C81 C80 H80A 111.5 . . ?
C81 C80 H80B 111.5 . . ?
C80 C81 H81A 109.4 . . ?
C80 C81 H81B 109.4 . . ?
C80 C81 C82 111.1(8) . . ?
H81A C81 H81B 108.0 . . ?
C82 C81 H81A 109.4 . . ?
C82 C81 H81B 109.4 . . ?
O5 C82 C81 104.0(8) . . ?
O5 C82 H82A 111.0 . . ?
O5 C82 H82B 111.0 . . ?
C81 C82 H82A 111.0 . . ?
C81 C82 H82B 111.0 . . ?
H82A C82 H82B 109.0 . . ?
O6 C83 H83A 110.2 . . ?
O6 C83 H83B 110.2 . . ?
O6 C83 C84 107.6(5) . . ?
H83A C83 H83B 108.5 . . ?
C84 C83 H83A 110.2 . . ?
C84 C83 H83B 110.2 . . ?
C83 C84 H84A 110.3 . . ?
C83 C84 H84B 110.3 . . ?
C83 C84 C85 107.1(6) . . ?
H84A C84 H84B 108.5 . . ?
C85 C84 H84A 110.3 . . ?
C85 C84 H84B 110.3 . . ?
C84 C85 H85A 110.9 . . ?
C84 C85 H85B 110.9 . . ?
H85A C85 H85B 108.9 . . ?
C86 C85 C84 104.2(6) . . ?
C86 C85 H85A 110.9 . . ?
C86 C85 H85B 110.9 . . ?
O6 C86 C85 108.5(5) . . ?
O6 C86 H86A 110.0 . . ?
O6 C86 H86B 110.0 . . ?
C85 C86 H86A 110.0 . . ?
C85 C86 H86B 110.0 . . ?
H86A C86 H86B 108.4 . . ?
O3 C71A H71C 110.0 . . ?
O3 C71A H71D 110.0 . . ?
O3 C71A C72A 108.4(14) . . ?
H71C C71A H71D 108.4 . . ?
C72A C71A H71C 110.0 . . ?
C72A C71A H71D 110.0 . . ?
C71A C72A H72C 111.3 . . ?
C71A C72A H72D 111.3 . . ?
H72C C72A H72D 109.2 . . ?
C73A C72A C71A 102.2(11) . . ?
C73A C72A H72C 111.3 . . ?
C73A C72A H72D 111.3 . . ?
C74 C73A C72A 100.2(12) . . ?
C74 C73A H73C 111.7 . . ?
C74 C73A H73D 111.7 . . ?
C72A C73A H73C 111.7 . . ?
C72A C73A H73D 111.7 . . ?
H73C C73A H73D 109.5 . . ?
K2 C33A H33A 141.6 . . ?
C32A C33A K2 76.8(17) . . ?
C32A C33A H33A 141.6 . . ?
K1 C32A K2 155.4(8) . . ?
C33A C32A K1 109.4(19) . . ?
C33A C32A K2 77.3(17) . . ?
C33A C32A C31A 127(2) . . ?
C33A C32A S1A 138(2) . . ?
C31A C32A K1 77.4(17) . . ?
C31A C32A K2 79.9(17) . . ?
C31A C32A S1A 94.6(15) . . ?
S1A C32A K1 82.5(10) . . ?
S1A C32A K2 108.7(12) . . ?
K1 C31A K2 148.5(8) . . ?
C32A C31A K1 75.7(17) . . ?
C32A C31A K2 74.2(17) . . ?
C32A C31A S2A 92.8(14) . . ?
S2A C31A K1 98.6(12) . . ?
S2A C31A K2 73.8(10) . . ?
C30A C31A K1 80.9(17) . . ?
C30A C31A K2 124(2) . . ?
C30A C31A C32A 123.1(19) . . ?
C30A C31A S2A 142(2) . . ?
Mg2 S2A K2 87.0(5) . . ?
C31A S2A K2 75.2(11) . . ?
C31A S2A Mg2 146.9(12) . . ?
K1 C30A H30A 143.2 . . ?
C31A C30A K1 73.6(17) . . ?
C31A C30A H30A 143.2 . . ?
C32A S1A K1 66.7(10) . . ?
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 2.717(6) . ?
K1 O4 2.691(5) . ?
K1 C18 3.428(5) . ?
K1 C19 3.312(6) . ?
K1 C20 3.151(7) . ?
K1 C22 3.224(6) . ?
K1 C31 3.079(14) . ?
K1 C32 3.179(13) . ?
K1 C32A 3.12(3) . ?
K1 C31A 3.14(3) . ?
K1 C30A 3.23(3) . ?
K1 S1A 3.366(16) . ?
K2 O5 2.636(4) . ?
K2 O6 2.705(4) . ?
K2 C31 3.287(13) . ?
K2 C32 3.177(13) . ?
K2 C39 3.263(5) . ?
K2 C40 3.196(5) . ?
K2 C41 3.216(6) . ?
K2 C44 3.258(5) . ?
K2 C33A 3.21(3) . ?
K2 C32A 3.20(3) . ?
K2 C31A 3.28(3) . ?
K2 S2A 3.255(19) . ?
S1 C29 1.753(6) . ?
S1 C32 1.747(11) . ?
S2 C31 1.774(12) . ?
S2 C34 1.742(7) . ?
Mg1 O1 2.047(4) . ?
Mg1 N1 1.998(4) . ?
Mg1 N2 2.010(5) . ?
Mg1 C1 2.735(5) . ?
Mg1 C2 2.759(5) . ?
Mg1 C29 2.136(5) . ?
Mg2 O2 2.036(4) . ?
Mg2 N3 1.992(4) . ?
Mg2 N4 1.997(4) . ?
Mg2 C34 2.118(5) . ?
Mg2 C35 2.753(5) . ?
Mg2 C36 2.719(5) . ?
Mg2 S2A 3.080(17) . ?
O1 C63 1.454(6) . ?
O1 C66 1.448(6) . ?
O2 C67 1.458(6) . ?
O2 C70 1.440(6) . ?
O3 C71 1.342(15) . ?
O3 C74 1.411(10) . ?
O3 C71A 1.423(15) . ?
O4 C75 1.403(9) . ?
O4 C78 1.421(7) . ?
O5 C79 1.420(7) . ?
O5 C82 1.402(9) . ?
O6 C83 1.418(7) . ?
O6 C86 1.386(7) . ?
N1 C1 1.421(6) . ?
N1 C5 1.402(7) . ?
N2 C2 1.427(6) . ?
N2 C17 1.391(6) . ?
N3 C35 1.432(6) . ?
N3 C39 1.390(6) . ?
N4 C36 1.417(6) . ?
N4 C51 1.399(6) . ?
C1 C2 1.345(7) . ?
C1 C3 1.519(7) . ?
C2 C4 1.492(8) . ?
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 1.414(7) . ?
C5 C10 1.427(7) . ?
C6 C7 1.383(7) . ?
C6 C11 1.511(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.349(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(8) . ?
C10 C14 1.512(8) . ?
C11 H11 1.0000 . ?
C11 C12 1.463(9) . ?
C11 C13 1.523(9) . ?
C12 H12C 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12A 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.539(9) . ?
C14 C16 1.536(8) . ?
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 1.434(7) . ?
C17 C22 1.427(7) . ?
C18 C19 1.384(8) . ?
C18 C23 1.523(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(8) . ?
C22 C26 1.519(7) . ?
C23 H23 1.0000 . ?
C23 C24 1.516(9) . ?
C23 C25 1.512(9) . ?
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 1.530(8) . ?
C26 C28 1.519(8) . ?
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 1.63(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.43(2) . ?
C31 C32 1.423(10) . ?
C32 C33 1.45(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.703(18) . ?
C35 C36 1.351(7) . ?
C35 C37 1.499(7) . ?
C36 C38 1.522(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.418(7) . ?
C39 C44 1.443(7) . ?
C40 C41 1.383(7) . ?
C40 C45 1.505(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.372(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(7) . ?
C44 C48 1.512(7) . ?
C45 H45 1.0000 . ?
C45 C46 1.515(9) . ?
C45 C47 1.491(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.532(7) . ?
C48 C50 1.517(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.420(7) . ?
C51 C56 1.437(7) . ?
C52 C53 1.375(8) . ?
C52 C57 1.516(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.380(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.380(8) . ?
C56 C60 1.504(7) . ?
C57 H57 1.0000 . ?
C57 C58 1.542(7) . ?
C57 C59 1.528(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 1.0000 . ?
C60 C61 1.538(7) . ?
C60 C62 1.522(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.490(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.517(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.476(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.445(10) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.421(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.430(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.52(2) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.54(2) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.485(18) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 H74C 0.9900 . ?
C74 H74D 0.9900 . ?
C74 C73A 1.408(13) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.492(12) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.486(13) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.469(11) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.482(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.441(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.478(11) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.441(9) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.453(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.447(9) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C71A C72A 1.53(2) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C72A C73A 1.513(19) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C33A H33A 0.9500 . ?
C33A C32A 1.44(3) . ?
C32A C31A 1.454(16) . ?
C32A S1A 1.739(19) . ?
C31A S2A 1.743(18) . ?
C31A C30A 1.41(3) . ?
C30A H30A 0.9500 . ?
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 -103.7(3) . . . . ?
K1 S1 C29 C30 55.7(10) . . . . ?
K1 S1 C32 K2 -157.3(5) . . . . ?
K1 S1 C32 C31 -71.4(10) . . . . ?
K1 S1 C32 C33 114.8(15) . . . . ?
K1 S2 C31 K2 -151.7(4) . . . . ?
K1 S2 C31 C30 85.8(17) . . . . ?
K1 S2 C31 C32 -82.6(10) . . . . ?
K1 S2 C34 K2 120.65(10) . . . . ?
K1 S2 C34 Mg2 -138.9(4) . . . . ?
K1 S2 C34 C33 56.7(9) . . . . ?
K1 O3 C71 C72 143.1(13) . . . . ?
K1 O3 C74 C73 -140.0(14) . . . . ?
K1 O3 C74 C73A -120.5(10) . . . . ?
K1 O3 C71A C72A 123.0(12) . . . . ?
K1 O4 C75 C76 158.7(5) . . . . ?
K1 O4 C78 C77 -145.9(5) . . . . ?
K1 C17 C18 C19 -63.8(5) . . . . ?
K1 C17 C18 C23 109.9(5) . . . . ?
K1 C17 C22 C21 66.6(5) . . . . ?
K1 C17 C22 C26 -117.7(5) . . . . ?
K1 C18 C19 C20 -62.6(6) . . . . ?
K1 C18 C23 C24 -144.6(5) . . . . ?
K1 C18 C23 C25 -23.1(6) . . . . ?
K1 C19 C20 C21 -68.5(6) . . . . ?
K1 C20 C21 C22 -75.8(6) . . . . ?
K1 C22 C26 C27 45.6(6) . . . . ?
K1 C22 C26 C28 169.6(4) . . . . ?
K1 C29 C30 C31 71.8(12) . . . . ?
K1 C31 C32 K2 -170.1(2) . . . . ?
K1 C31 C32 S1 81.5(7) . . . . ?
K1 C31 C32 C33 -105.4(19) . . . . ?
K1 C32 C33 C34 -77.0(11) . . . . ?
K1 C32A C31A K2 -170.5(5) . . . . ?
K1 C32A C31A S2A -98.2(12) . . . . ?
K1 C32A C31A C30A 69(3) . . . . ?
K1 C31A S2A K2 -148.7(7) . . . . ?
K1 C31A S2A Mg2 -89(2) . . . . ?
K2 S2 C31 K1 151.7(4) . . . . ?
K2 S2 C31 C30 -122.5(17) . . . . ?
K2 S2 C31 C32 69.1(10) . . . . ?
K2 S2 C34 Mg2 100.5(4) . . . . ?
K2 S2 C34 C33 -64.0(9) . . . . ?
K2 O5 C79 C80 -147.2(4) . . . . ?
K2 O5 C82 C81 157.8(5) . . . . ?
K2 O6 C83 C84 159.5(6) . . . . ?
K2 O6 C86 C85 -169.9(6) . . . . ?
K2 C31 C32 K1 170.1(2) . . . . ?
K2 C31 C32 S1 -108.4(7) . . . . ?
K2 C31 C32 C33 64.7(19) . . . . ?
K2 C32 C33 C34 76.4(9) . . . . ?
K2 C39 C40 C41 -70.3(5) . . . . ?
K2 C39 C40 C45 112.3(5) . . . . ?
K2 C39 C44 C43 70.6(4) . . . . ?
K2 C39 C44 C48 -104.7(4) . . . . ?
K2 C40 C41 C42 -70.6(5) . . . . ?
K2 C40 C45 C46 -160.2(5) . . . . ?
K2 C40 C45 C47 -36.6(7) . . . . ?
K2 C41 C42 C43 -66.5(5) . . . . ?
K2 C42 C43 C44 -64.4(5) . . . . ?
K2 C43 C44 C39 -69.4(4) . . . . ?
K2 C43 C44 C48 105.9(4) . . . . ?
K2 C44 C48 C49 165.5(3) . . . . ?
K2 C44 C48 C50 42.0(5) . . . . ?
K2 C33A C32A K1 155.3(9) . . . . ?
K2 C33A C32A C31A 67(3) . . . . ?
K2 C33A C32A S1A -104(3) . . . . ?
K2 C32A C31A K1 170.5(5) . . . . ?
K2 C32A C31A S2A 72.3(12) . . . . ?
K2 C32A C31A C30A -121(3) . . . . ?
K2 C32A S1A K1 157.5(10) . . . . ?
K2 C31A S2A Mg2 60(2) . . . . ?
K2 C31A C30A K1 -159.1(14) . . . . ?
S1 C29 C30 C31 10.0(16) . . . . ?
S1 C32 C33 C34 -178.1(9) . . . . ?
S2 C31 C32 K1 97.2(7) . . . . ?
S2 C31 C32 K2 -72.9(7) . . . . ?
S2 C31 C32 S1 178.7(5) . . . . ?
S2 C31 C32 C33 -8(2) . . . . ?
Mg1 O1 C63 C64 171.5(4) . . . . ?
Mg1 O1 C66 C65 -152.9(4) . . . . ?
Mg1 N1 C1 C2 12.7(5) . . . . ?
Mg1 N1 C1 C3 -158.3(4) . . . . ?
Mg1 N1 C5 C6 64.1(6) . . . . ?
Mg1 N1 C5 C10 -114.0(5) . . . . ?
Mg1 N2 C2 C1 -7.8(6) . . . . ?
Mg1 N2 C2 C4 159.2(4) . . . . ?
Mg1 N2 C17 K1 10.4(6) . . . . ?
Mg1 N2 C17 C18 104.8(5) . . . . ?
Mg1 N2 C17 C22 -71.0(6) . . . . ?
Mg1 C1 C2 N2 5.7(4) . . . . ?
Mg1 C1 C2 C4 -160.3(5) . . . . ?
Mg1 C29 C30 C31 170.4(9) . . . . ?
Mg2 O2 C67 C68 -173.2(6) . . . . ?
Mg2 O2 C70 C69 170.8(6) . . . . ?
Mg2 N3 C35 C36 11.7(5) . . . . ?
Mg2 N3 C35 C37 -154.2(3) . . . . ?
Mg2 N3 C39 K2 -11.3(5) . . . . ?
Mg2 N3 C39 C40 74.8(6) . . . . ?
Mg2 N3 C39 C44 -101.5(5) . . . . ?
Mg2 N4 C36 C35 -15.6(5) . . . . ?
Mg2 N4 C36 C38 152.2(3) . . . . ?
Mg2 N4 C51 C52 -54.7(6) . . . . ?
Mg2 N4 C51 C56 122.1(4) . . . . ?
Mg2 C35 C36 N4 11.3(4) . . . . ?
Mg2 C35 C36 C38 -156.0(4) . . . . ?
O1 C63 C64 C65 -13.0(7) . . . . ?
O2 C67 C68 C69 -2.6(12) . . . . ?
O3 C71 C72 C73 17(2) . . . . ?
O3 C74 C73A C72A -27.6(14) . . . . ?
O3 C71A C72A C73A 26.2(17) . . . . ?
O4 C75 C76 C77 0.1(10) . . . . ?
O5 C79 C80 C81 -25.7(8) . . . . ?
O6 C83 C84 C85 3.9(11) . . . . ?
N1 C1 C2 Mg1 -9.1(4) . . . . ?
N1 C1 C2 N2 -3.5(7) . . . . ?
N1 C1 C2 C4 -169.4(5) . . . . ?
N1 C5 C6 C7 177.5(5) . . . . ?
N1 C5 C6 C11 0.7(7) . . . . ?
N1 C5 C10 C9 -176.1(5) . . . . ?
N1 C5 C10 C14 9.7(8) . . . . ?
N2 C17 C18 K1 -118.7(5) . . . . ?
N2 C17 C18 C19 177.5(5) . . . . ?
N2 C17 C18 C23 -8.8(8) . . . . ?
N2 C17 C22 K1 114.5(4) . . . . ?
N2 C17 C22 C21 -178.9(5) . . . . ?
N2 C17 C22 C26 -3.1(8) . . . . ?
N3 C35 C36 Mg2 -8.5(4) . . . . ?
N3 C35 C36 N4 2.9(7) . . . . ?
N3 C35 C36 C38 -164.5(4) . . . . ?
N3 C39 C40 K2 -110.6(4) . . . . ?
N3 C39 C40 C41 179.2(5) . . . . ?
N3 C39 C40 C45 1.7(7) . . . . ?
N3 C39 C44 K2 111.7(4) . . . . ?
N3 C39 C44 C43 -177.7(4) . . . . ?
N3 C39 C44 C48 7.1(7) . . . . ?
N4 C51 C52 C53 179.6(4) . . . . ?
N4 C51 C52 C57 -1.5(7) . . . . ?
N4 C51 C56 C55 -179.6(4) . . . . ?
N4 C51 C56 C60 -7.3(7) . . . . ?
C1 N1 C5 C6 -128.6(5) . . . . ?
C1 N1 C5 C10 53.3(6) . . . . ?
C2 N2 C17 K1 -141.2(4) . . . . ?
C2 N2 C17 C18 -46.8(7) . . . . ?
C2 N2 C17 C22 137.4(5) . . . . ?
C3 C1 C2 Mg1 161.4(5) . . . . ?
C3 C1 C2 N2 167.1(4) . . . . ?
C3 C1 C2 C4 1.1(8) . . . . ?
C5 N1 C1 Mg1 -170.5(5) . . . . ?
C5 N1 C1 C2 -157.9(5) . . . . ?
C5 N1 C1 C3 31.1(6) . . . . ?
C5 C6 C7 C8 -0.6(8) . . . . ?
C5 C6 C11 C12 -155.2(7) . . . . ?
C5 C6 C11 C13 82.5(6) . . . . ?
C5 C10 C14 C15 -132.2(6) . . . . ?
C5 C10 C14 C16 105.0(6) . . . . ?
C6 C5 C10 C9 5.7(7) . . . . ?
C6 C5 C10 C14 -168.5(5) . . . . ?
C6 C7 C8 C9 4.1(8) . . . . ?
C7 C6 C11 C12 27.9(8) . . . . ?
C7 C6 C11 C13 -94.4(7) . . . . ?
C7 C8 C9 C10 -2.5(9) . . . . ?
C8 C9 C10 C5 -2.4(9) . . . . ?
C8 C9 C10 C14 172.0(6) . . . . ?
C9 C10 C14 C15 53.5(8) . . . . ?
C9 C10 C14 C16 -69.3(7) . . . . ?
C10 C5 C6 C7 -4.3(7) . . . . ?
C10 C5 C6 C11 178.9(5) . . . . ?
C11 C6 C7 C8 176.3(5) . . . . ?
C17 N2 C2 Mg1 157.3(6) . . . . ?
C17 N2 C2 C1 149.5(5) . . . . ?
C17 N2 C2 C4 -43.4(7) . . . . ?
C17 C18 C19 K1 66.8(5) . . . . ?
C17 C18 C19 C20 4.2(9) . . . . ?
C17 C18 C23 C24 124.5(6) . . . . ?
C17 C18 C23 C25 -114.0(6) . . . . ?
C17 C22 C26 C27 147.3(6) . . . . ?
C17 C22 C26 C28 -88.7(7) . . . . ?
C18 C17 C22 K1 -61.6(5) . . . . ?
C18 C17 C22 C21 5.0(8) . . . . ?
C18 C17 C22 C26 -179.3(5) . . . . ?
C18 C19 C20 K1 68.5(6) . . . . ?
C18 C19 C20 C21 0.0(10) . . . . ?
C19 C18 C23 C24 -61.8(8) . . . . ?
C19 C18 C23 C25 59.8(7) . . . . ?
C19 C20 C21 C22 -1.7(10) . . . . ?
C20 C21 C22 K1 74.1(6) . . . . ?
C20 C21 C22 C17 -1.0(10) . . . . ?
C20 C21 C22 C26 -176.7(6) . . . . ?
C21 C22 C26 C27 -37.0(8) . . . . ?
C21 C22 C26 C28 87.0(7) . . . . ?
C22 C17 C18 K1 57.3(4) . . . . ?
C22 C17 C18 C19 -6.5(8) . . . . ?
C22 C17 C18 C23 167.1(5) . . . . ?
C23 C18 C19 K1 -107.1(5) . . . . ?
C23 C18 C19 C20 -169.7(6) . . . . ?
C29 S1 C32 K1 70.0(3) . . . . ?
C29 S1 C32 K2 -87.3(4) . . . . ?
C29 S1 C32 C31 -1.4(11) . . . . ?
C29 S1 C32 C33 -175.2(15) . . . . ?
C29 C30 C31 K1 -84.3(11) . . . . ?
C29 C30 C31 K2 80.9(14) . . . . ?
C29 C30 C31 S2 -179.2(10) . . . . ?
C29 C30 C31 C32 -14(3) . . . . ?
C30 C31 C32 K1 -70.8(19) . . . . ?
C30 C31 C32 K2 119.1(19) . . . . ?
C30 C31 C32 S1 11(2) . . . . ?
C30 C31 C32 C33 -176(2) . . . . ?
C31 S2 C34 K2 67.7(5) . . . . ?
C31 S2 C34 Mg2 168.2(6) . . . . ?
C31 S2 C34 C33 3.7(10) . . . . ?
C31 C32 C33 C34 10(2) . . . . ?
C32 S1 C29 K1 -61.2(5) . . . . ?
C32 S1 C29 Mg1 -164.9(5) . . . . ?
C32 S1 C29 C30 -5.5(10) . . . . ?
C32 C33 C34 K2 -74.9(11) . . . . ?
C32 C33 C34 S2 -6.9(14) . . . . ?
C32 C33 C34 Mg2 -174.8(9) . . . . ?
C34 S2 C31 K1 83.8(4) . . . . ?
C34 S2 C31 K2 -67.9(3) . . . . ?
C34 S2 C31 C30 169.6(16) . . . . ?
C34 S2 C31 C32 1.2(11) . . . . ?
C35 N3 C39 K2 147.5(3) . . . . ?
C35 N3 C39 C40 -126.5(5) . . . . ?
C35 N3 C39 C44 57.3(6) . . . . ?
C36 N4 C51 C52 136.5(4) . . . . ?
C36 N4 C51 C56 -46.7(6) . . . . ?
C37 C35 C36 Mg2 156.2(5) . . . . ?
C37 C35 C36 N4 167.5(4) . . . . ?
C37 C35 C36 C38 0.1(7) . . . . ?
C39 N3 C35 Mg2 -163.5(5) . . . . ?
C39 N3 C35 C36 -151.8(5) . . . . ?
C39 N3 C35 C37 42.3(6) . . . . ?
C39 C40 C41 K2 71.2(4) . . . . ?
C39 C40 C41 C42 0.6(8) . . . . ?
C39 C40 C45 C46 107.4(7) . . . . ?
C39 C40 C45 C47 -129.0(6) . . . . ?
C39 C44 C48 C49 -108.0(5) . . . . ?
C39 C44 C48 C50 128.5(5) . . . . ?
C40 C39 C44 K2 -64.5(4) . . . . ?
C40 C39 C44 C43 6.0(7) . . . . ?
C40 C39 C44 C48 -169.2(4) . . . . ?
C40 C41 C42 K2 68.2(5) . . . . ?
C40 C41 C42 C43 1.7(9) . . . . ?
C41 C40 C45 C46 -70.1(7) . . . . ?
C41 C40 C45 C47 53.5(8) . . . . ?
C41 C42 C43 K2 64.5(5) . . . . ?
C41 C42 C43 C44 0.1(8) . . . . ?
C42 C43 C44 K2 65.4(5) . . . . ?
C42 C43 C44 C39 -4.0(8) . . . . ?
C42 C43 C44 C48 171.3(5) . . . . ?
C43 C44 C48 C49 76.8(6) . . . . ?
C43 C44 C48 C50 -46.7(7) . . . . ?
C44 C39 C40 K2 65.8(4) . . . . ?
C44 C39 C40 C41 -4.4(7) . . . . ?
C44 C39 C40 C45 178.1(4) . . . . ?
C45 C40 C41 K2 -111.4(5) . . . . ?
C45 C40 C41 C42 178.1(5) . . . . ?
C51 N4 C36 Mg2 171.8(5) . . . . ?
C51 N4 C36 C35 156.3(4) . . . . ?
C51 N4 C36 C38 -35.9(6) . . . . ?
C51 C52 C53 C54 -0.6(8) . . . . ?
C51 C52 C57 C58 108.9(6) . . . . ?
C51 C52 C57 C59 -126.9(5) . . . . ?
C51 C56 C60 C61 133.4(5) . . . . ?
C51 C56 C60 C62 -103.7(5) . . . . ?
C52 C51 C56 C55 -2.8(7) . . . . ?
C52 C51 C56 C60 169.5(4) . . . . ?
C52 C53 C54 C55 -1.2(9) . . . . ?
C53 C52 C57 C58 -72.2(6) . . . . ?
C53 C52 C57 C59 52.1(7) . . . . ?
C53 C54 C55 C56 0.9(9) . . . . ?
C54 C55 C56 C51 1.1(8) . . . . ?
C54 C55 C56 C60 -171.5(5) . . . . ?
C55 C56 C60 C61 -54.2(6) . . . . ?
C55 C56 C60 C62 68.7(6) . . . . ?
C56 C51 C52 C53 2.6(7) . . . . ?
C56 C51 C52 C57 -178.4(4) . . . . ?
C57 C52 C53 C54 -179.6(5) . . . . ?
C63 O1 C66 C65 27.0(6) . . . . ?
C63 C64 C65 C66 29.1(7) . . . . ?
C64 C65 C66 O1 -34.3(7) . . . . ?
C66 O1 C63 C64 -8.4(7) . . . . ?
C67 O2 C70 C69 -9.9(9) . . . . ?
C67 C68 C69 C70 -3.4(14) . . . . ?
C68 C69 C70 O2 8.1(12) . . . . ?
C70 O2 C67 C68 7.7(9) . . . . ?
C71 O3 C74 C73 48.4(19) . . . . ?
C71 C72 C73 C74 9(3) . . . . ?
C72 C73 C74 O3 -28(2) . . . . ?
C74 O3 C71 C72 -44(2) . . . . ?
C74 O3 C71A C72A -39.1(14) . . . . ?
C75 O4 C78 C77 33.6(8) . . . . ?
C75 C76 C77 C78 19.8(10) . . . . ?
C76 C77 C78 O4 -33.0(9) . . . . ?
C78 O4 C75 C76 -20.8(9) . . . . ?
C79 O5 C82 C81 -16.0(8) . . . . ?
C79 C80 C81 C82 16.2(10) . . . . ?
C80 C81 C82 O5 -1.0(10) . . . . ?
C82 O5 C79 C80 27.2(8) . . . . ?
C83 O6 C86 C85 -20.5(9) . . . . ?
C83 C84 C85 C86 -15.6(11) . . . . ?
C84 C85 C86 O6 22.4(11) . . . . ?
C86 O6 C83 C84 10.2(9) . . . . ?
C71A O3 C74 C73A 42.9(14) . . . . ?
C71A C72A C73A C74 -0.2(15) . . . . ?
C33A C32A C31A K1 105(3) . . . . ?
C33A C32A C31A K2 -66(3) . . . . ?
C33A C32A C31A S2A 7(4) . . . . ?
C33A C32A C31A C30A 174(3) . . . . ?
C33A C32A S1A K1 -111(4) . . . . ?
C32A C31A S2A K2 -72.7(18) . . . . ?
C32A C31A S2A Mg2 -13(3) . . . . ?
C32A C31A C30A K1 -66(3) . . . . ?
C31A C32A S1A K1 76.6(18) . . . . ?
S2A C31A C30A K1 92(3) . . . . ?
C30A C31A S2A K2 125(4) . . . . ?
C30A C31A S2A Mg2 -175(3) . . . . ?
S1A C32A C31A K1 -81.3(11) . . . . ?
S1A C32A C31A K2 108.2(12) . . . . ?
S1A C32A C31A S2A -179.5(12) . . . . ?
S1A C32A C31A C30A -12(4) . . . . ?
