# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2121995'
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;
_audit_creation_date             2021-11-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C132 H207 K3 Mg3 N12 O6'
_chemical_formula_sum            'C132 H207 K3 Mg3 N12 O6'
_chemical_formula_weight         2248.31
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   29.600(15)
_cell_length_b                   21.925(11)
_cell_length_c                   22.450(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.340(17)
_cell_angle_gamma                90
_cell_volume                     14527(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    196(2)
_cell_measurement_theta_max      23.53
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1291 before and 0.0788 after correction.
The Ratio of minimum to maximum transmission is 0.9015.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.36
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            99880
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.314
_diffrn_ambient_temperature      195.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                17059
_reflns_number_total             24405
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1424
_refine_ls_number_reflns         24405
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0774
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1582P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2141
_refine_ls_wR_factor_ref         0.2373
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97(6)
 0.03(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C114-C115
 1.54 with sigma of 0.02
 C15-C14
 1.54 with sigma of 0.02
4. Rigid bond restraints
 C114, C115
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Uiso/Uaniso restraints and constraints
Uanis(C72) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C117) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C84) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C75) = Uanis(C76)
Uanis(C15) = Uanis(C16)
Uanis(C117) = Uanis(C118)
6.a Ternary CH refined with riding coordinates:
 C43(H43), C46(H46), C55(H55), C58(H58), C67(H67), C70(H70), C79(H79),
 C82(H82), C91(H91), C94(H94), C103(H103), C106(H106)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C18(H18A,H18B), C22(H22A,H22B), C23(H23A,
 H23B), C26(H26A,H26B), C30(H30A,H30B), C31(H31A,H31B), C34(H34A,H34B),
 C109(H10M,H10N), C110(H11D,H11E), C111(H11F,H11G), C112(H11H,H11I), C113(H11J,
 H11K), C114(H11L,H11M), C115(H11N,H11O), C116(H11P,H11Q), C117(H11R,H11S),
 C118(H11T,H11U), C119(H11V,H11W), C120(H12D,H12E), C121(H12F,H12G), C122(H12H,
 H12I), C123(H12J,H12K), C124(H12L,H12M), C125(H12N,H12O), C126(H12P,H12Q),
 C127(H12R,H12S), C128(H12T,H12U), C129(H12V,H12W), C130(H13D,H13E), C131(H13F,
 H13G), C132(H13H,H13I)
6.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C40(H40), C41(H41), C51(H51), C52(H52), C53(H53), C63(H63),
 C64(H64), C65(H65), C75(H75), C76(H76), C77(H77), C87(H87), C88(H88), C89(H89),
  C99(H99), C100(H100), C101(H101), N7(H7), N9(H9), N11(H11)
6.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C),
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C33(H33A,H33B,
 H33C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,
 H71C), C72(H72A,H72B,H72C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,
 H83B,H83C), C84(H84A,H84B,H84C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C),
 C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C104(H10A,H10B,H10C), C105(H10D,H10E,
 H10F), C107(H10G,H10H,H10I), C108(H10J,H10K,H10L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.23341(19) 0.5592(3) 0.3493(3) 0.0577(15) Uani 1 1 d . . . . .
C2 C 0.2373(2) 0.5961(3) 0.3020(3) 0.0573(15) Uani 1 1 d . . . . .
C3 C 0.1990(2) 0.5067(3) 0.3495(4) 0.0722(18) Uani 1 1 d . . . . .
H3A H 0.1692 0.5212 0.3334 0.108 Uiso 1 1 calc GR . . . .
H3B H 0.1969 0.4922 0.3905 0.108 Uiso 1 1 calc GR . . . .
H3C H 0.2088 0.4732 0.3247 0.108 Uiso 1 1 calc GR . . . .
C4 C 0.2078(2) 0.5896(3) 0.2437(3) 0.0663(17) Uani 1 1 d . . . . .
H4A H 0.1828 0.5614 0.2496 0.100 Uiso 1 1 calc GR . . . .
H4B H 0.2261 0.5737 0.2126 0.100 Uiso 1 1 calc GR . . . .
H4C H 0.1955 0.6296 0.2315 0.100 Uiso 1 1 calc GR . . . .
C5 C 0.4388(2) 0.9822(3) 0.7051(3) 0.0599(15) Uani 1 1 d . . . . .
C6 C 0.4320(2) 1.0199(3) 0.6580(3) 0.0655(17) Uani 1 1 d . . . . .
C7 C 0.4387(3) 1.0051(4) 0.7684(3) 0.086(2) Uani 1 1 d . . . . .
H7A H 0.4521 0.9741 0.7959 0.128 Uiso 1 1 calc GR . . . .
H7B H 0.4075 1.0132 0.7779 0.128 Uiso 1 1 calc GR . . . .
H7C H 0.4565 1.0427 0.7727 0.128 Uiso 1 1 calc GR . . . .
C8 C 0.4218(4) 1.0887(4) 0.6626(5) 0.104(3) Uani 1 1 d . . . . .
H8A H 0.3894 1.0945 0.6674 0.156 Uiso 1 1 calc GR . . . .
H8B H 0.4298 1.1093 0.6262 0.156 Uiso 1 1 calc GR . . . .
H8C H 0.4395 1.1059 0.6972 0.156 Uiso 1 1 calc GR . . . .
C9 C 0.67866(19) 0.6377(3) 0.3547(3) 0.0584(15) Uani 1 1 d . . . . .
C10 C 0.67925(19) 0.5981(3) 0.4010(3) 0.0580(14) Uani 1 1 d . . . . .
C11 C 0.7189(2) 0.6469(4) 0.3172(3) 0.0745(18) Uani 1 1 d . . . . .
H11A H 0.7422 0.6710 0.3399 0.112 Uiso 1 1 calc GR . . . .
H11B H 0.7090 0.6686 0.2803 0.112 Uiso 1 1 calc GR . . . .
H11C H 0.7315 0.6072 0.3072 0.112 Uiso 1 1 calc GR . . . .
C12 C 0.7199(2) 0.5572(3) 0.4198(4) 0.0717(18) Uani 1 1 d . . . . .
H12A H 0.7274 0.5321 0.3858 0.108 Uiso 1 1 calc GR . . . .
H12B H 0.7122 0.5306 0.4527 0.108 Uiso 1 1 calc GR . . . .
H12C H 0.7460 0.5826 0.4330 0.108 Uiso 1 1 calc GR . . . .
C13 C 0.3789(5) 0.8157(7) 0.3404(6) 0.139(4) Uani 1 1 d . . . . .
H13A H 0.3708 0.8567 0.3532 0.209 Uiso 1 1 calc GR . . . .
H13B H 0.3698 0.8107 0.2978 0.209 Uiso 1 1 calc GR . . . .
H13C H 0.4117 0.8099 0.3472 0.209 Uiso 1 1 calc GR . . . .
C14 C 0.3550(5) 0.7695(7) 0.3755(5) 0.139(5) Uani 1 1 d D . . . .
H14A H 0.3222 0.7716 0.3632 0.167 Uiso 1 1 calc R . . . .
H14B H 0.3657 0.7285 0.3646 0.167 Uiso 1 1 calc R . . . .
C15 C 0.3605(4) 0.7751(5) 0.4383(4) 0.110(2) Uani 1 1 d D . . . .
H15A H 0.3936 0.7733 0.4492 0.132 Uiso 1 1 calc R . . . .
H15B H 0.3508 0.8170 0.4477 0.132 Uiso 1 1 calc R . . . .
C16 C 0.3401(4) 0.7362(5) 0.4783(4) 0.110(2) Uani 1 1 d . . . . .
C17 C 0.3616(7) 0.6411(7) 0.5964(6) 0.161(6) Uani 1 1 d . . . . .
H17A H 0.3627 0.6199 0.5581 0.242 Uiso 1 1 calc GR . . . .
H17B H 0.3481 0.6142 0.6250 0.242 Uiso 1 1 calc GR . . . .
H17C H 0.3923 0.6523 0.6117 0.242 Uiso 1 1 calc GR . . . .
C18 C 0.3315(4) 0.7014(5) 0.5870(4) 0.109(3) Uani 1 1 d . . . . .
H18A H 0.2997 0.6893 0.5758 0.131 Uiso 1 1 calc R . . . .
H18B H 0.3319 0.7235 0.6255 0.131 Uiso 1 1 calc R . . . .
C19 C 0.3465(3) 0.7438(5) 0.5407(4) 0.088(2) Uani 1 1 d . . . . .
C20 C 0.3690(3) 0.7999(4) 0.5615(4) 0.087(2) Uani 1 1 d . . . . .
C21 C 0.4970(8) 0.7129(7) 0.6574(7) 0.172(7) Uani 1 1 d . . . . .
H21A H 0.4933 0.6786 0.6295 0.258 Uiso 1 1 calc GR . . . .
H21B H 0.4716 0.7135 0.6831 0.258 Uiso 1 1 calc GR . . . .
H21C H 0.5255 0.7082 0.6822 0.258 Uiso 1 1 calc GR . . . .
C22 C 0.4978(8) 0.7696(5) 0.6242(6) 0.168(7) Uani 1 1 d . . . . .
H22A H 0.4664 0.7857 0.6213 0.202 Uiso 1 1 calc R . . . .
H22B H 0.5164 0.7986 0.6493 0.202 Uiso 1 1 calc R . . . .
C23 C 0.5129(6) 0.7724(4) 0.5672(5) 0.129(5) Uani 1 1 d . . . . .
H23A H 0.4950 0.7422 0.5426 0.155 Uiso 1 1 calc R . . . .
H23B H 0.5446 0.7575 0.5704 0.155 Uiso 1 1 calc R . . . .
C24 C 0.5124(2) 0.8300(4) 0.5322(4) 0.081(2) Uani 1 1 d . . . . .
C25 C 0.4955(6) 0.9032(10) 0.4044(7) 0.178(7) Uani 1 1 d . . . . .
H25A H 0.5015 0.8998 0.3622 0.268 Uiso 1 1 calc GR . . . .
H25B H 0.4847 0.9445 0.4124 0.268 Uiso 1 1 calc GR . . . .
H25C H 0.4722 0.8735 0.4136 0.268 Uiso 1 1 calc GR . . . .
C26 C 0.5392(4) 0.8905(6) 0.4436(5) 0.115(3) Uani 1 1 d . . . . .
H26A H 0.5645 0.8860 0.4175 0.138 Uiso 1 1 calc R . . . .
H26B H 0.5460 0.9261 0.4699 0.138 Uiso 1 1 calc R . . . .
C27 C 0.5371(3) 0.8337(4) 0.4822(4) 0.083(2) Uani 1 1 d . . . . .
C28 C 0.5640(3) 0.7833(4) 0.4676(4) 0.0765(19) Uani 1 1 d . . . . .
C29 C 0.5009(3) 0.7567(6) 0.2711(6) 0.127(4) Uani 1 1 d . . . . .
H29A H 0.4958 0.7341 0.2335 0.191 Uiso 1 1 calc GR . . . .
H29B H 0.5250 0.7867 0.2673 0.191 Uiso 1 1 calc GR . . . .
H29C H 0.4729 0.7777 0.2798 0.191 Uiso 1 1 calc GR . . . .
C30 C 0.5148(3) 0.7123(5) 0.3219(6) 0.116(3) Uani 1 1 d . . . . .
H30A H 0.5397 0.6866 0.3086 0.139 Uiso 1 1 calc R . . . .
H30B H 0.5276 0.7367 0.3562 0.139 Uiso 1 1 calc R . . . .
C31 C 0.4811(3) 0.6716(5) 0.3438(7) 0.127(4) Uani 1 1 d . . . . .
H31A H 0.4661 0.6508 0.3085 0.152 Uiso 1 1 calc R . . . .
H31B H 0.4578 0.6978 0.3604 0.152 Uiso 1 1 calc R . . . .
C32 C 0.4930(2) 0.6235(4) 0.3892(4) 0.077(2) Uani 1 1 d . . . . .
C33 C 0.4760(5) 0.5627(14) 0.5186(6) 0.223(12) Uani 1 1 d . . . . .
H33A H 0.5073 0.5769 0.5263 0.335 Uiso 1 1 calc GR . . . .
H33B H 0.4698 0.5308 0.5476 0.335 Uiso 1 1 calc GR . . . .
H33C H 0.4551 0.5969 0.5227 0.335 Uiso 1 1 calc GR . . . .
C34 C 0.4694(3) 0.5367(6) 0.4554(5) 0.117(4) Uani 1 1 d . . . . .
H34A H 0.4972 0.5148 0.4462 0.141 Uiso 1 1 calc R . . . .
H34B H 0.4442 0.5069 0.4536 0.141 Uiso 1 1 calc R . . . .
C35 C 0.4592(2) 0.5850(4) 0.4093(4) 0.078(2) Uani 1 1 d . . . . .
C36 C 0.4138(2) 0.5933(4) 0.3899(3) 0.0746(18) Uani 1 1 d . . . . .
C37 C 0.2562(3) 0.5421(3) 0.4537(3) 0.0731(19) Uani 1 1 d . . . . .
C38 C 0.2850(4) 0.4980(4) 0.4848(4) 0.099(3) Uani 1 1 d . . . . .
C39 C 0.2730(7) 0.4811(6) 0.5430(6) 0.143(6) Uani 1 1 d . . . . .
H39 H 0.2921 0.4531 0.5653 0.171 Uiso 1 1 calc R . . . .
C40 C 0.2366(8) 0.5025(6) 0.5680(6) 0.144(6) Uani 1 1 d . . . . .
H40 H 0.2294 0.4883 0.6061 0.172 Uiso 1 1 calc R . . . .
C41 C 0.2095(5) 0.5458(5) 0.5375(5) 0.120(4) Uani 1 1 d . . . . .
H41 H 0.1840 0.5617 0.5558 0.144 Uiso 1 1 calc R . . . .
C42 C 0.2182(3) 0.5663(4) 0.4822(4) 0.084(2) Uani 1 1 d . . . . .
C43 C 0.3234(3) 0.4679(4) 0.4560(5) 0.104(3) Uani 1 1 d . . . . .
H43 H 0.3355 0.4987 0.4284 0.125 Uiso 1 1 calc R . . . .
C44 C 0.3636(4) 0.4462(6) 0.4976(7) 0.147(5) Uani 1 1 d . . . . .
H44A H 0.3733 0.4791 0.5253 0.220 Uiso 1 1 calc GR . . . .
H44B H 0.3888 0.4349 0.4739 0.220 Uiso 1 1 calc GR . . . .
H44C H 0.3545 0.4107 0.5204 0.220 Uiso 1 1 calc GR . . . .
C45 C 0.3051(4) 0.4135(5) 0.4163(6) 0.120(4) Uani 1 1 d . . . . .
H45A H 0.2936 0.3816 0.4417 0.179 Uiso 1 1 calc GR . . . .
H45B H 0.3297 0.3969 0.3942 0.179 Uiso 1 1 calc GR . . . .
H45C H 0.2805 0.4278 0.3880 0.179 Uiso 1 1 calc GR . . . .
C46 C 0.1896(3) 0.6165(4) 0.4555(4) 0.086(2) Uani 1 1 d . . . . .
H46 H 0.1999 0.6248 0.4149 0.103 Uiso 1 1 calc R . . . .
C47 C 0.1948(4) 0.6752(5) 0.4910(5) 0.105(3) Uani 1 1 d . . . . .
H47A H 0.1886 0.6674 0.5326 0.158 Uiso 1 1 calc GR . . . .
H47B H 0.1733 0.7056 0.4738 0.158 Uiso 1 1 calc GR . . . .
H47C H 0.2258 0.6906 0.4896 0.158 Uiso 1 1 calc GR . . . .
C48 C 0.1383(4) 0.5995(8) 0.4475(7) 0.152(5) Uani 1 1 d . . . . .
H48A H 0.1345 0.5624 0.4233 0.227 Uiso 1 1 calc GR . . . .
H48B H 0.1214 0.6331 0.4274 0.227 Uiso 1 1 calc GR . . . .
H48C H 0.1269 0.5925 0.4868 0.227 Uiso 1 1 calc GR . . . .
C49 C 0.2724(2) 0.6894(3) 0.2647(3) 0.0618(16) Uani 1 1 d . . . . .
C50 C 0.3079(2) 0.7000(3) 0.2270(3) 0.0664(17) Uani 1 1 d . . . . .
C51 C 0.3063(3) 0.7523(4) 0.1908(4) 0.088(2) Uani 1 1 d . . . . .
H51 H 0.3306 0.7600 0.1667 0.106 Uiso 1 1 calc R . . . .
C52 C 0.2710(3) 0.7924(4) 0.1890(4) 0.093(2) Uani 1 1 d . . . . .
H52 H 0.2705 0.8271 0.1636 0.111 Uiso 1 1 calc R . . . .
C53 C 0.2359(3) 0.7815(3) 0.2250(4) 0.083(2) Uani 1 1 d . . . . .
H53 H 0.2108 0.8087 0.2231 0.100 Uiso 1 1 calc R . . . .
C54 C 0.2362(2) 0.7322(3) 0.2637(3) 0.0681(17) Uani 1 1 d . . . . .
C55 C 0.3458(2) 0.6524(4) 0.2230(3) 0.079(2) Uani 1 1 d . . . . .
H55 H 0.3504 0.6318 0.2628 0.095 Uiso 1 1 calc R . . . .
C56 C 0.3909(3) 0.6812(7) 0.2094(6) 0.121(4) Uani 1 1 d . . . . .
H56A H 0.4153 0.6513 0.2167 0.182 Uiso 1 1 calc GR . . . .
H56B H 0.3970 0.7168 0.2352 0.182 Uiso 1 1 calc GR . . . .
H56C H 0.3894 0.6940 0.1674 0.182 Uiso 1 1 calc GR . . . .
C57 C 0.3302(3) 0.6039(5) 0.1770(5) 0.104(3) Uani 1 1 d . . . . .
H57A H 0.3310 0.6208 0.1367 0.156 Uiso 1 1 calc GR . . . .
H57B H 0.2991 0.5913 0.1835 0.156 Uiso 1 1 calc GR . . . .
H57C H 0.3503 0.5685 0.1814 0.156 Uiso 1 1 calc GR . . . .
C58 C 0.2002(3) 0.7292(3) 0.3068(4) 0.078(2) Uani 1 1 d . . . . .
H58 H 0.1990 0.6865 0.3222 0.093 Uiso 1 1 calc R . . . .
C59 C 0.2130(3) 0.7715(4) 0.3602(4) 0.090(2) Uani 1 1 d . . . . .
H59A H 0.2431 0.7603 0.3782 0.135 Uiso 1 1 calc GR . . . .
H59B H 0.1907 0.7672 0.3900 0.135 Uiso 1 1 calc GR . . . .
H59C H 0.2135 0.8139 0.3464 0.135 Uiso 1 1 calc GR . . . .
C60 C 0.1524(3) 0.7467(6) 0.2807(6) 0.117(3) Uani 1 1 d . . . . .
H60A H 0.1519 0.7899 0.2696 0.175 Uiso 1 1 calc GR . . . .
H60B H 0.1306 0.7395 0.3107 0.175 Uiso 1 1 calc GR . . . .
H60C H 0.1443 0.7217 0.2453 0.175 Uiso 1 1 calc GR . . . .
C61 C 0.4627(2) 0.8795(3) 0.7401(3) 0.0665(17) Uani 1 1 d . . . . .
C62 C 0.4378(3) 0.8315(4) 0.7640(4) 0.089(2) Uani 1 1 d . . . . .
C63 C 0.4598(5) 0.7906(5) 0.8065(5) 0.119(4) Uani 1 1 d . . . . .
H63 H 0.4439 0.7566 0.8209 0.143 Uiso 1 1 calc R . . . .
C64 C 0.5049(6) 0.8011(8) 0.8266(6) 0.141(5) Uani 1 1 d . . . . .
H64 H 0.5191 0.7757 0.8568 0.169 Uiso 1 1 calc R . . . .
C65 C 0.5280(4) 0.8458(6) 0.8041(4) 0.102(3) Uani 1 1 d . . . . .
H65 H 0.5591 0.8502 0.8175 0.123 Uiso 1 1 calc R . . . .
C66 C 0.5092(3) 0.8870(4) 0.7617(3) 0.081(2) Uani 1 1 d . . . . .
C67 C 0.3888(4) 0.8237(5) 0.7454(5) 0.106(3) Uani 1 1 d . . . . .
H67 H 0.3845 0.8355 0.7023 0.127 Uiso 1 1 calc R . . . .
C68 C 0.3715(6) 0.7569(7) 0.7503(7) 0.155(5) Uani 1 1 d . . . . .
H68A H 0.3902 0.7298 0.7276 0.233 Uiso 1 1 calc GR . . . .
H68B H 0.3399 0.7546 0.7340 0.233 Uiso 1 1 calc GR . . . .
H68C H 0.3736 0.7445 0.7923 0.233 Uiso 1 1 calc GR . . . .
C69 C 0.3594(4) 0.8675(7) 0.7802(6) 0.139(4) Uani 1 1 d . . . . .
H69A H 0.3626 0.8572 0.8228 0.209 Uiso 1 1 calc GR . . . .
H69B H 0.3276 0.8634 0.7652 0.209 Uiso 1 1 calc GR . . . .
H69C H 0.3694 0.9096 0.7746 0.209 Uiso 1 1 calc GR . . . .
C70 C 0.5386(3) 0.9333(4) 0.7384(5) 0.100(3) Uani 1 1 d . . . . .
H70 H 0.5188 0.9602 0.7115 0.120 Uiso 1 1 calc R . . . .
C71 C 0.5746(3) 0.9055(6) 0.6996(6) 0.118(3) Uani 1 1 d . . . . .
H71A H 0.5903 0.8720 0.7213 0.178 Uiso 1 1 calc GR . . . .
H71B H 0.5966 0.9370 0.6907 0.178 Uiso 1 1 calc GR . . . .
H71C H 0.5597 0.8900 0.6621 0.178 Uiso 1 1 calc GR . . . .
C72 C 0.5632(6) 0.9747(9) 0.7849(9) 0.191(7) Uani 1 1 d . U . . .
H72A H 0.5460 0.9765 0.8205 0.287 Uiso 1 1 calc GR . . . .
H72B H 0.5658 1.0157 0.7682 0.287 Uiso 1 1 calc GR . . . .
H72C H 0.5935 0.9583 0.7957 0.287 Uiso 1 1 calc GR . . . .
C73 C 0.4394(3) 1.0274(4) 0.5505(3) 0.0775(19) Uani 1 1 d . . . . .
C74 C 0.4072(3) 1.0259(5) 0.4986(4) 0.097(3) Uani 1 1 d . . . . .
C75 C 0.4186(6) 1.0542(7) 0.4478(6) 0.149(4) Uani 1 1 d . . . . .
H75 H 0.3983 1.0519 0.4131 0.178 Uiso 1 1 calc R . . . .
C76 C 0.4590(6) 1.0866(7) 0.4450(7) 0.149(4) Uani 1 1 d . . . . .
H76 H 0.4656 1.1064 0.4091 0.178 Uiso 1 1 calc R . . . .
C77 C 0.4907(5) 1.0898(6) 0.4966(6) 0.131(4) Uani 1 1 d . . . . .
H77 H 0.5176 1.1133 0.4955 0.157 Uiso 1 1 calc R . . . .
C78 C 0.4820(4) 1.0590(4) 0.5470(5) 0.101(3) Uani 1 1 d . . . . .
C79 C 0.3618(3) 0.9966(6) 0.5002(4) 0.106(3) Uani 1 1 d . . . . .
H79 H 0.3661 0.9601 0.5267 0.127 Uiso 1 1 calc R . . . .
C80 C 0.3382(5) 0.9741(9) 0.4418(5) 0.158(6) Uani 1 1 d . . . . .
H80A H 0.3306 1.0090 0.4156 0.237 Uiso 1 1 calc GR . . . .
H80B H 0.3104 0.9525 0.4500 0.237 Uiso 1 1 calc GR . . . .
H80C H 0.3584 0.9464 0.4222 0.237 Uiso 1 1 calc GR . . . .
C81 C 0.3296(4) 1.0411(7) 0.5318(5) 0.124(4) Uani 1 1 d . . . . .
H81A H 0.3432 1.0512 0.5717 0.186 Uiso 1 1 calc GR . . . .
H81B H 0.3003 1.0213 0.5353 0.186 Uiso 1 1 calc GR . . . .
H81C H 0.3253 1.0785 0.5081 0.186 Uiso 1 1 calc GR . . . .
C82 C 0.5182(4) 1.0553(6) 0.5984(5) 0.120(4) Uani 1 1 d . . . . .
H82 H 0.5054 1.0342 0.6329 0.144 Uiso 1 1 calc R . . . .
C83 C 0.5602(4) 1.0212(8) 0.5816(7) 0.154(5) Uani 1 1 d . . . . .
H83A H 0.5523 0.9785 0.5729 0.231 Uiso 1 1 calc GR . . . .
H83B H 0.5835 1.0229 0.6150 0.231 Uiso 1 1 calc GR . . . .
H83C H 0.5717 1.0401 0.5463 0.231 Uiso 1 1 calc GR . . . .
C84 C 0.5364(9) 1.1177(11) 0.6188(12) 0.244(11) Uani 1 1 d . U . . .
H84A H 0.5596 1.1124 0.6519 0.366 Uiso 1 1 calc GR . . . .
H84B H 0.5115 1.1425 0.6321 0.366 Uiso 1 1 calc GR . . . .
H84C H 0.5497 1.1381 0.5855 0.366 Uiso 1 1 calc GR . . . .
C85 C 0.6313(2) 0.5508(3) 0.4717(3) 0.0661(17) Uani 1 1 d . . . . .
C86 C 0.6205(2) 0.4926(4) 0.4468(3) 0.0733(18) Uani 1 1 d . . . . .
C87 C 0.6036(3) 0.4465(4) 0.4818(4) 0.090(2) Uani 1 1 d . . . . .
H87 H 0.5967 0.4074 0.4652 0.108 Uiso 1 1 calc R . . . .
C88 C 0.5969(4) 0.4589(6) 0.5426(5) 0.119(4) Uani 1 1 d . . . . .
H88 H 0.5860 0.4278 0.5674 0.143 Uiso 1 1 calc R . . . .
C89 C 0.6060(4) 0.5149(5) 0.5650(4) 0.104(3) Uani 1 1 d . . . . .
H89 H 0.5998 0.5231 0.6051 0.125 Uiso 1 1 calc R . . . .
C90 C 0.6241(3) 0.5609(4) 0.5323(3) 0.084(2) Uani 1 1 d . . . . .
C91 C 0.6234(3) 0.4776(3) 0.3812(3) 0.0739(18) Uani 1 1 d . . . . .
H91 H 0.6379 0.5128 0.3617 0.089 Uiso 1 1 calc R . . . .
C92 C 0.5759(3) 0.4685(5) 0.3505(4) 0.097(3) Uani 1 1 d . . . . .
H92A H 0.5609 0.4346 0.3694 0.146 Uiso 1 1 calc GR . . . .
H92B H 0.5783 0.4593 0.3081 0.146 Uiso 1 1 calc GR . . . .
H92C H 0.5582 0.5058 0.3542 0.146 Uiso 1 1 calc GR . . . .
C93 C 0.6516(4) 0.4205(4) 0.3716(5) 0.102(3) Uani 1 1 d . . . . .
H93A H 0.6794 0.4219 0.3981 0.153 Uiso 1 1 calc GR . . . .
H93B H 0.6593 0.4189 0.3300 0.153 Uiso 1 1 calc GR . . . .
H93C H 0.6340 0.3842 0.3806 0.153 Uiso 1 1 calc GR . . . .
C94 C 0.6371(4) 0.6229(5) 0.5626(4) 0.101(3) Uani 1 1 d . . . . .
H94 H 0.6293 0.6563 0.5333 0.122 Uiso 1 1 calc R . . . .
C95 C 0.6147(7) 0.6364(8) 0.6187(7) 0.174(7) Uani 1 1 d . . . . .
H95A H 0.5819 0.6312 0.6113 0.261 Uiso 1 1 calc GR . . . .
H95B H 0.6214 0.6784 0.6312 0.261 Uiso 1 1 calc GR . . . .
H95C H 0.6261 0.6083 0.6502 0.261 Uiso 1 1 calc GR . . . .
C96 C 0.6888(4) 0.6237(7) 0.5778(5) 0.134(4) Uani 1 1 d . . . . .
H96A H 0.6981 0.6640 0.5931 0.201 Uiso 1 1 calc GR . . . .
H96B H 0.7044 0.6148 0.5418 0.201 Uiso 1 1 calc GR . . . .
H96C H 0.6970 0.5927 0.6083 0.201 Uiso 1 1 calc GR . . . .
C97 C 0.6328(2) 0.7062(3) 0.2882(4) 0.0709(18) Uani 1 1 d . . . . .
C98 C 0.6209(3) 0.6690(4) 0.2384(4) 0.082(2) Uani 1 1 d . . . . .
C99 C 0.6142(3) 0.6953(4) 0.1821(4) 0.099(3) Uani 1 1 d . . . . .
H99 H 0.6076 0.6699 0.1484 0.119 Uiso 1 1 calc R . . . .
C100 C 0.6171(4) 0.7577(5) 0.1740(4) 0.104(3) Uani 1 1 d . . . . .
H100 H 0.6136 0.7745 0.1349 0.125 Uiso 1 1 calc R . . . .
C101 C 0.6250(3) 0.7956(4) 0.2233(5) 0.106(3) Uani 1 1 d . . . . .
H101 H 0.6246 0.8386 0.2179 0.127 Uiso 1 1 calc R . . . .
C102 C 0.6336(3) 0.7715(4) 0.2805(4) 0.082(2) Uani 1 1 d . . . . .
C103 C 0.6119(4) 0.6006(4) 0.2440(4) 0.102(3) Uani 1 1 d . . . . .
H103 H 0.6153 0.5899 0.2874 0.122 Uiso 1 1 calc R . . . .
C104 C 0.5635(4) 0.5846(5) 0.2204(5) 0.112(3) Uani 1 1 d . . . . .
H10A H 0.5420 0.6096 0.2409 0.168 Uiso 1 1 calc GR . . . .
H10B H 0.5578 0.5413 0.2279 0.168 Uiso 1 1 calc GR . . . .
H10C H 0.5598 0.5925 0.1774 0.168 Uiso 1 1 calc GR . . . .
C105 C 0.6437(4) 0.5610(5) 0.2125(6) 0.124(4) Uani 1 1 d . . . . .
H10D H 0.6365 0.5181 0.2194 0.186 Uiso 1 1 calc GR . . . .
H10E H 0.6749 0.5694 0.2279 0.186 Uiso 1 1 calc GR . . . .
H10F H 0.6403 0.5696 0.1696 0.186 Uiso 1 1 calc GR . . . .
C106 C 0.6428(3) 0.8130(3) 0.3336(4) 0.084(2) Uani 1 1 d . . . . .
H106 H 0.6296 0.7939 0.3688 0.101 Uiso 1 1 calc R . . . .
C107 C 0.6211(4) 0.8769(4) 0.3236(6) 0.110(3) Uani 1 1 d . . . . .
H10G H 0.6188 0.8970 0.3622 0.165 Uiso 1 1 calc GR . . . .
H10H H 0.5908 0.8725 0.3033 0.165 Uiso 1 1 calc GR . . . .
H10I H 0.6400 0.9015 0.2988 0.165 Uiso 1 1 calc GR . . . .
C108 C 0.6931(3) 0.8220(4) 0.3488(4) 0.093(2) Uani 1 1 d . . . . .
H10J H 0.7086 0.7825 0.3476 0.139 Uiso 1 1 calc GR . . . .
H10K H 0.6981 0.8394 0.3890 0.139 Uiso 1 1 calc GR . . . .
H10L H 0.7053 0.8497 0.3198 0.139 Uiso 1 1 calc GR . . . .
C109 C 0.2249(6) 0.4144(6) 0.2054(5) 0.146(5) Uani 1 1 d . . . . .
H10M H 0.1972 0.4150 0.2275 0.175 Uiso 1 1 calc R . . . .
H10N H 0.2249 0.4508 0.1793 0.175 Uiso 1 1 calc R . . . .
C110 C 0.2273(5) 0.3577(5) 0.1697(5) 0.127(4) Uani 1 1 d . . . . .
H11D H 0.2444 0.3648 0.1341 0.152 Uiso 1 1 calc R . . . .
H11E H 0.1966 0.3430 0.1566 0.152 Uiso 1 1 calc R . . . .
C111 C 0.2514(4) 0.3125(5) 0.2107(5) 0.114(3) Uani 1 1 d . . . . .
H11F H 0.2677 0.2819 0.1880 0.137 Uiso 1 1 calc R . . . .
H11G H 0.2299 0.2912 0.2354 0.137 Uiso 1 1 calc R . . . .
C112 C 0.2847(4) 0.3523(5) 0.2495(6) 0.116(3) Uani 1 1 d . . . . .
H11H H 0.2876 0.3370 0.2912 0.139 Uiso 1 1 calc R . . . .
H11I H 0.3150 0.3518 0.2337 0.139 Uiso 1 1 calc R . . . .
C113 C 0.4222(11) 0.4829(14) 0.2487(18) 0.266(16) Uani 1 1 d . . . . .
H11J H 0.4299 0.5235 0.2658 0.319 Uiso 1 1 calc R . . . .
H11K H 0.4101 0.4883 0.2067 0.319 Uiso 1 1 calc R . . . .
C114 C 0.4640(6) 0.4428(17) 0.2514(18) 0.296(16) Uani 1 1 d D U . . .
H11L H 0.4917 0.4672 0.2609 0.355 Uiso 1 1 calc R . . . .
H11M H 0.4666 0.4216 0.2129 0.355 Uiso 1 1 calc R . . . .
C115 C 0.4566(8) 0.3973(16) 0.3012(19) 0.299(17) Uani 1 1 d D U . . .
H11N H 0.4587 0.3549 0.2867 0.358 Uiso 1 1 calc R . . . .
H11O H 0.4793 0.4033 0.3355 0.358 Uiso 1 1 calc R . . . .
C116 C 0.4136(6) 0.4098(12) 0.3173(12) 0.210(9) Uani 1 1 d . . . . .
H11P H 0.4152 0.4236 0.3594 0.252 Uiso 1 1 calc R . . . .
H11Q H 0.3950 0.3723 0.3140 0.252 Uiso 1 1 calc R . . . .
C117 C 0.3130(4) 1.0457(8) 0.7724(6) 0.145(3) Uani 1 1 d . U . . .
H11R H 0.3320 1.0807 0.7621 0.173 Uiso 1 1 calc R . . . .
H11S H 0.3310 1.0194 0.8012 0.173 Uiso 1 1 calc R . . . .
C118 C 0.2732(4) 1.0670(8) 0.7985(6) 0.145(3) Uani 1 1 d . . . . .
H11T H 0.2735 1.1121 0.8012 0.173 Uiso 1 1 calc R . . . .
H11U H 0.2718 1.0501 0.8392 0.173 Uiso 1 1 calc R . . . .
C119 C 0.2336(4) 1.0457(5) 0.7585(5) 0.103(3) Uani 1 1 d . . . . .
H11V H 0.2159 1.0145 0.7785 0.123 Uiso 1 1 calc R . . . .
H11W H 0.2134 1.0801 0.7461 0.123 Uiso 1 1 calc R . . . .
C120 C 0.2546(4) 1.0201(7) 0.7080(5) 0.130(4) Uani 1 1 d . . . . .
H12D H 0.2406 0.9801 0.6974 0.156 Uiso 1 1 calc R . . . .
H12E H 0.2495 1.0475 0.6731 0.156 Uiso 1 1 calc R . . . .
C121 C 0.2554(6) 0.8482(6) 0.6258(7) 0.143(5) Uani 1 1 d . . . . .
H12F H 0.2415 0.8545 0.6641 0.172 Uiso 1 1 calc R . . . .
H12G H 0.2835 0.8243 0.6339 0.172 Uiso 1 1 calc R . . . .
C122 C 0.2237(7) 0.8142(8) 0.5844(10) 0.183(7) Uani 1 1 d . . . . .
H12H H 0.2379 0.7763 0.5708 0.220 Uiso 1 1 calc R . . . .
H12I H 0.1959 0.8033 0.6039 0.220 Uiso 1 1 calc R . . . .
C123 C 0.2139(8) 0.8530(8) 0.5376(10) 0.215(11) Uani 1 1 d . . . . .
H12J H 0.1808 0.8603 0.5329 0.258 Uiso 1 1 calc R . . . .
H12K H 0.2231 0.8341 0.5004 0.258 Uiso 1 1 calc R . . . .
C124 C 0.2378(7) 0.9114(8) 0.5478(7) 0.180(8) Uani 1 1 d . . . . .
H12L H 0.2564 0.9208 0.5142 0.216 Uiso 1 1 calc R . . . .
H12M H 0.2158 0.9450 0.5517 0.216 Uiso 1 1 calc R . . . .
C125 C 0.8106(4) 0.7306(12) 0.5262(6) 0.190(9) Uani 1 1 d . . . . .
H12N H 0.8028 0.6997 0.5559 0.228 Uiso 1 1 calc R . . . .
H12O H 0.8021 0.7713 0.5408 0.228 Uiso 1 1 calc R . . . .
C126 C 0.8591(5) 0.7287(11) 0.5180(7) 0.179(7) Uani 1 1 d . . . . .
H12P H 0.8748 0.7632 0.5391 0.215 Uiso 1 1 calc R . . . .
H12Q H 0.8724 0.6901 0.5339 0.215 Uiso 1 1 calc R . . . .
C127 C 0.8633(4) 0.7329(9) 0.4563(8) 0.157(6) Uani 1 1 d . . . . .
H12R H 0.8875 0.7053 0.4443 0.189 Uiso 1 1 calc R . . . .
H12S H 0.8708 0.7752 0.4452 0.189 Uiso 1 1 calc R . . . .
C128 C 0.8192(4) 0.7149(7) 0.4272(6) 0.130(4) Uani 1 1 d . . . . .
H12T H 0.8107 0.7425 0.3933 0.156 Uiso 1 1 calc R . . . .
H12U H 0.8209 0.6727 0.4116 0.156 Uiso 1 1 calc R . . . .
C129 C 0.7045(5) 0.8159(7) 0.5834(5) 0.137(4) Uani 1 1 d . . . . .
H12V H 0.7269 0.8450 0.6023 0.165 Uiso 1 1 calc R . . . .
H12W H 0.7135 0.7738 0.5951 0.165 Uiso 1 1 calc R . . . .
C130 C 0.6572(6) 0.8302(11) 0.6001(6) 0.166(7) Uani 1 1 d . . . . .
H13D H 0.6362 0.7959 0.5898 0.199 Uiso 1 1 calc R . . . .
H13E H 0.6568 0.8392 0.6433 0.199 Uiso 1 1 calc R . . . .
C131 C 0.6455(5) 0.8830(9) 0.5647(8) 0.150(5) Uani 1 1 d . . . . .
H13F H 0.6567 0.9207 0.5851 0.180 Uiso 1 1 calc R . . . .
H13G H 0.6122 0.8861 0.5561 0.180 Uiso 1 1 calc R . . . .
C132 C 0.6690(4) 0.8723(6) 0.5080(6) 0.129(4) Uani 1 1 d . . . . .
H13H H 0.6468 0.8609 0.4746 0.155 Uiso 1 1 calc R . . . .
H13I H 0.6854 0.9094 0.4967 0.155 Uiso 1 1 calc R . . . .
K1 K 0.31403(7) 0.51014(9) 0.29900(10) 0.0946(6) Uani 1 1 d . . . . .
K2 K 0.34680(5) 0.95140(9) 0.64784(7) 0.0803(5) Uani 1 1 d . . . . .
K3 K 0.69522(5) 0.71858(8) 0.45855(7) 0.0805(5) Uani 1 1 d . . . . .
Mg1 Mg 0.30978(6) 0.63293(9) 0.38422(9) 0.0582(5) Uani 1 1 d . . . . .
Mg2 Mg 0.44284(6) 0.90219(9) 0.60674(8) 0.0530(4) Uani 1 1 d . . . . .
Mg3 Mg 0.59609(6) 0.66254(10) 0.40502(10) 0.0656(6) Uani 1 1 d . . . . .
N1 N 0.26712(19) 0.5616(2) 0.3978(2) 0.0644(13) Uani 1 1 d . . . . .
N2 N 0.27489(17) 0.6376(2) 0.3027(2) 0.0577(12) Uani 1 1 d . . . . .
N3 N 0.44165(16) 0.9178(2) 0.6953(2) 0.0568(11) Uani 1 1 d . . . . .
N4 N 0.42816(18) 0.9940(3) 0.5998(2) 0.0636(13) Uani 1 1 d . . . . .
N5 N 0.64454(16) 0.6024(3) 0.4395(2) 0.0612(13) Uani 1 1 d . . . . .
N6 N 0.64220(17) 0.6814(2) 0.3461(2) 0.0632(13) Uani 1 1 d . . . . .
N7 N 0.3191(3) 0.6852(4) 0.4568(4) 0.105(2) Uani 1 1 d . . . . .
H7 H 0.3040 0.6691 0.4852 0.126 Uiso 1 1 calc R . . . .
N8 N 0.3866(2) 0.8452(4) 0.5789(3) 0.097(2) Uani 1 1 d . . . . .
N9 N 0.4877(2) 0.8780(3) 0.5481(3) 0.0863(17) Uani 1 1 d . . . . .
H9 H 0.4928 0.9093 0.5250 0.104 Uiso 1 1 calc R . . . .
N10 N 0.5879(3) 0.7425(4) 0.4551(3) 0.093(2) Uani 1 1 d . . . . .
N11 N 0.53633(19) 0.6176(3) 0.4077(3) 0.0823(17) Uani 1 1 d . . . . .
H11 H 0.5406 0.5832 0.4275 0.099 Uiso 1 1 calc R . . . .
N12 N 0.3752(2) 0.5990(3) 0.3750(3) 0.0900(19) Uani 1 1 d . . . . .
O1 O 0.2662(3) 0.4132(3) 0.2475(4) 0.127(3) Uani 1 1 d . . . . .
O2 O 0.3927(4) 0.4569(7) 0.2788(9) 0.203(6) Uani 1 1 d . . . . .
O3 O 0.2999(3) 1.0128(5) 0.7215(4) 0.156(4) Uani 1 1 d . . . . .
O4 O 0.2657(2) 0.9040(3) 0.6018(3) 0.1061(19) Uani 1 1 d . . . . .
O5 O 0.7868(2) 0.7183(4) 0.4700(3) 0.125(3) Uani 1 1 d . . . . .
O6 O 0.7004(2) 0.8226(3) 0.5225(3) 0.117(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.348(9) . ?
C1 C3 1.538(9) . ?
C1 K1 2.921(7) . ?
C1 Mg1 2.841(6) . ?
C1 N1 1.422(7) . ?
C2 C4 1.523(8) . ?
C2 K1 2.957(6) . ?
C2 Mg1 2.841(5) . ?
C2 N2 1.437(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 1.344(10) . ?
C5 C7 1.508(9) . ?
C5 K2 2.999(6) . ?
C5 Mg2 2.829(6) . ?
C5 N3 1.432(8) . ?
C6 C8 1.543(11) . ?
C6 K2 2.931(7) . ?
C6 Mg2 2.854(6) . ?
C6 N4 1.423(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.354(9) . ?
C9 C11 1.524(10) . ?
C9 K3 2.941(6) . ?
C9 Mg3 2.822(6) . ?
C9 N6 1.446(8) . ?
C10 C12 1.535(8) . ?
C10 K3 2.962(7) . ?
C10 Mg3 2.845(6) . ?
C10 N5 1.395(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.494(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.411(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.408(14) . ?
C16 C19 1.410(12) . ?
C16 N7 1.351(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.599(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.486(13) . ?
C19 C20 1.459(13) . ?
C20 N8 1.174(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.450(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.389(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.488(13) . ?
C24 C27 1.387(12) . ?
C24 N9 1.346(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.535(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.520(14) . ?
C27 C28 1.416(12) . ?
C28 N10 1.187(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C30 1.533(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.451(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.490(13) . ?
C32 C35 1.410(12) . ?
C32 N11 1.324(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.53(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.496(14) . ?
C35 C36 1.394(9) . ?
C36 N12 1.173(9) . ?
C37 C38 1.436(12) . ?
C37 C42 1.437(13) . ?
C37 N1 1.386(10) . ?
C38 C39 1.429(18) . ?
C38 C43 1.501(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.34(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.39(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.364(13) . ?
C42 C46 1.486(13) . ?
C43 H43 1.0000 . ?
C43 C44 1.534(12) . ?
C43 C45 1.561(14) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.516(14) . ?
C46 C48 1.559(13) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.418(10) . ?
C49 C54 1.423(10) . ?
C49 N2 1.421(8) . ?
C50 C51 1.405(11) . ?
C50 C55 1.539(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.362(13) . ?
C52 H52 0.9500 . ?
C52 C53 1.386(14) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(11) . ?
C54 C58 1.493(12) . ?
C55 H55 1.0000 . ?
C55 C56 1.530(13) . ?
C55 C57 1.529(12) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 1.0000 . ?
C58 C59 1.540(12) . ?
C58 C60 1.538(12) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.413(12) . ?
C61 C66 1.433(10) . ?
C61 N3 1.418(9) . ?
C62 C63 1.431(14) . ?
C62 C67 1.489(14) . ?
C63 H63 0.9500 . ?
C63 C64 1.40(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.317(19) . ?
C65 H65 0.9500 . ?
C65 C66 1.397(13) . ?
C66 C70 1.460(14) . ?
C67 H67 1.0000 . ?
C67 C68 1.557(17) . ?
C67 C69 1.547(18) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.552(16) . ?
C70 C72 1.525(16) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.450(12) . ?
C73 C78 1.446(13) . ?
C73 N4 1.387(10) . ?
C74 C75 1.364(16) . ?
C74 C79 1.491(16) . ?
C75 H75 0.9500 . ?
C75 C76 1.40(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.43(2) . ?
C77 H77 0.9500 . ?
C77 C78 1.359(15) . ?
C78 C82 1.516(16) . ?
C79 H79 1.0000 . ?
C79 C80 1.519(15) . ?
C79 C81 1.568(15) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82 1.0000 . ?
C82 C83 1.52(2) . ?
C82 C84 1.53(2) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.419(11) . ?
C85 C90 1.409(11) . ?
C85 N5 1.415(9) . ?
C86 C87 1.396(12) . ?
C86 C91 1.519(11) . ?
C87 H87 0.9500 . ?
C87 C88 1.421(16) . ?
C88 H88 0.9500 . ?
C88 C89 1.347(17) . ?
C89 H89 0.9500 . ?
C89 C90 1.382(14) . ?
C90 C94 1.555(14) . ?
C91 H91 1.0000 . ?
C91 C92 1.530(12) . ?
C91 C93 1.527(12) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94 1.0000 . ?
C94 C95 1.496(17) . ?
C94 C96 1.543(16) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.406(12) . ?
C97 C102 1.443(11) . ?
C97 N6 1.416(9) . ?
C98 C99 1.390(12) . ?
C98 C103 1.529(13) . ?
C99 H99 0.9500 . ?
C99 C100 1.382(14) . ?
C100 H100 0.9500 . ?
C100 C101 1.389(15) . ?
C101 H101 0.9500 . ?
C101 C102 1.396(13) . ?
C102 C106 1.509(12) . ?
C103 H103 1.0000 . ?
C103 C104 1.531(14) . ?
C103 C105 1.496(17) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 H106 1.0000 . ?
C106 C107 1.549(12) . ?
C106 C108 1.517(12) . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C109 H10M 0.9900 . ?
C109 H10N 0.9900 . ?
C109 C110 1.484(17) . ?
C109 O1 1.486(16) . ?
C110 H11D 0.9900 . ?
C110 H11E 0.9900 . ?
C110 C111 1.495(16) . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C111 C112 1.537(15) . ?
C112 H11H 0.9900 . ?
C112 H11I 0.9900 . ?
C112 O1 1.444(14) . ?
C113 H11J 0.9900 . ?
C113 H11K 0.9900 . ?
C113 C114 1.51(3) . ?
C113 K1 3.53(3) . ?
C113 O2 1.28(3) . ?
C114 H11L 0.9900 . ?
C114 H11M 0.9900 . ?
C114 C115 1.53(3) . ?
C115 H11N 0.9900 . ?
C115 H11O 0.9900 . ?
C115 C116 1.37(3) . ?
C116 H11P 0.9900 . ?
C116 H11Q 0.9900 . ?
C116 O2 1.46(3) . ?
C117 H11R 0.9900 . ?
C117 H11S 0.9900 . ?
C117 C118 1.433(17) . ?
C117 O3 1.381(15) . ?
C118 H11T 0.9900 . ?
C118 H11U 0.9900 . ?
C118 C119 1.498(16) . ?
C119 H11V 0.9900 . ?
C119 H11W 0.9900 . ?
C119 C120 1.448(15) . ?
C120 H12D 0.9900 . ?
C120 H12E 0.9900 . ?
C120 K2 3.478(11) . ?
C120 O3 1.361(13) . ?
C121 H12F 0.9900 . ?
C121 H12G 0.9900 . ?
C121 C122 1.472(19) . ?
C121 K2 3.534(15) . ?
C121 O4 1.379(15) . ?
C122 H12H 0.9900 . ?
C122 H12I 0.9900 . ?
C122 C123 1.37(2) . ?
C123 H12J 0.9900 . ?
C123 H12K 0.9900 . ?
C123 C124 1.47(2) . ?
C124 H12L 0.9900 . ?
C124 H12M 0.9900 . ?
C124 O4 1.425(14) . ?
C125 H12N 0.9900 . ?
C125 H12O 0.9900 . ?
C125 C126 1.46(2) . ?
C125 O5 1.421(13) . ?
C126 H12P 0.9900 . ?
C126 H12Q 0.9900 . ?
C126 C127 1.40(2) . ?
C127 H12R 0.9900 . ?
C127 H12S 0.9900 . ?
C127 C128 1.467(17) . ?
C128 H12T 0.9900 . ?
C128 H12U 0.9900 . ?
C128 O5 1.412(14) . ?
C129 H12V 0.9900 . ?
C129 H12W 0.9900 . ?
C129 C130 1.51(2) . ?
C129 O6 1.373(14) . ?
C130 H13D 0.9900 . ?
C130 H13E 0.9900 . ?
C130 C131 1.43(2) . ?
C131 H13F 0.9900 . ?
C131 H13G 0.9900 . ?
C131 C132 1.51(2) . ?
C132 H13H 0.9900 . ?
C132 H13I 0.9900 . ?
C132 O6 1.455(13) . ?
K1 Mg1 3.311(3) . ?
K1 N1 2.931(7) . ?
K1 N2 3.028(5) . ?
K1 N12 3.085(7) . ?
K1 O1 2.758(7) . ?
K1 O2 2.674(11) . ?
K2 Mg2 3.240(3) . ?
K2 N3 3.018(5) . ?
K2 N4 2.869(6) . ?
K2 N8 3.080(7) . ?
K2 O3 2.613(7) . ?
K2 O4 2.745(6) . ?
K3 Mg3 3.321(3) . ?
K3 N5 2.970(6) . ?
K3 N6 2.983(5) . ?
K3 N10 3.215(8) . ?
K3 O5 2.704(7) . ?
K3 O6 2.692(7) . ?
Mg1 N1 2.048(6) . ?
Mg1 N2 2.034(5) . ?
Mg1 N7 1.993(7) . ?
Mg1 N12 2.098(7) . ?
Mg2 N3 2.021(5) . ?
Mg2 N4 2.063(6) . ?
Mg2 N8 2.137(7) . ?
Mg2 N9 2.010(7) . ?
Mg3 N5 2.055(5) . ?
Mg3 N6 2.014(7) . ?
Mg3 N10 2.106(7) . ?
Mg3 N11 2.029(7) . ?
N7 H7 0.8800 . ?
N9 H9 0.8800 . ?
N11 H11 0.8800 . ?

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
C2 C1 C3 123.2(5) . . ?
C2 C1 K1 78.2(4) . . ?
C2 C1 Mg1 76.3(3) . . ?
C2 C1 N1 119.0(5) . . ?
C3 C1 K1 106.7(4) . . ?
C3 C1 Mg1 159.9(4) . . ?
Mg1 C1 K1 70.11(15) . . ?
N1 C1 C3 116.9(6) . . ?
N1 C1 K1 76.3(4) . . ?
N1 C1 Mg1 43.1(3) . . ?
C1 C2 C4 122.9(5) . . ?
C1 C2 K1 75.3(4) . . ?
C1 C2 Mg1 76.3(3) . . ?
C1 C2 N2 118.8(5) . . ?
C4 C2 K1 108.2(4) . . ?
C4 C2 Mg1 160.2(5) . . ?
Mg1 C2 K1 69.61(14) . . ?
N2 C2 C4 117.6(6) . . ?
N2 C2 K1 78.9(3) . . ?
N2 C2 Mg1 42.7(2) . . ?
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 . . ?
C6 C5 C7 121.7(6) . . ?
C6 C5 K2 74.1(4) . . ?
C6 C5 Mg2 77.4(4) . . ?
C6 C5 N3 119.6(5) . . ?
C7 C5 K2 114.4(5) . . ?
C7 C5 Mg2 160.9(5) . . ?
Mg2 C5 K2 67.47(13) . . ?
N3 C5 C7 118.4(6) . . ?
N3 C5 K2 77.0(3) . . ?
N3 C5 Mg2 42.5(3) . . ?
C5 C6 C8 124.6(7) . . ?
C5 C6 K2 79.7(4) . . ?
C5 C6 Mg2 75.3(4) . . ?
C5 C6 N4 118.2(6) . . ?
C8 C6 K2 109.4(5) . . ?
C8 C6 Mg2 159.9(6) . . ?
Mg2 C6 K2 68.10(15) . . ?
N4 C6 C8 116.7(7) . . ?
N4 C6 K2 73.4(3) . . ?
N4 C6 Mg2 43.3(3) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C11 123.0(5) . . ?
C10 C9 K3 77.6(4) . . ?
C10 C9 Mg3 77.1(4) . . ?
C10 C9 N6 119.6(6) . . ?
C11 C9 K3 105.5(4) . . ?
C11 C9 Mg3 158.9(5) . . ?
Mg3 C9 K3 70.34(15) . . ?
N6 C9 C11 116.5(6) . . ?
N6 C9 K3 77.5(3) . . ?
N6 C9 Mg3 42.7(3) . . ?
C9 C10 C12 123.4(6) . . ?
C9 C10 K3 75.9(4) . . ?
C9 C10 Mg3 75.2(3) . . ?
C9 C10 N5 117.7(5) . . ?
C12 C10 K3 107.8(4) . . ?
C12 C10 Mg3 160.7(5) . . ?
Mg3 C10 K3 69.73(15) . . ?
N5 C10 C12 117.9(6) . . ?
N5 C10 K3 76.7(3) . . ?
N5 C10 Mg3 42.9(3) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C13 C14 H14A 108.2 . . ?
C13 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 C13 116.4(11) . . ?
C15 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
C14 C15 H15A 106.3 . . ?
C14 C15 H15B 106.3 . . ?
H15A C15 H15B 106.4 . . ?
C16 C15 C14 124.1(9) . . ?
C16 C15 H15A 106.3 . . ?
C16 C15 H15B 106.3 . . ?
C15 C16 C19 122.0(7) . . ?
N7 C16 C15 118.8(8) . . ?
N7 C16 C19 118.5(9) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.6(11) . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C16 C19 C18 126.5(8) . . ?
C16 C19 C20 116.3(8) . . ?
C20 C19 C18 117.2(7) . . ?
N8 C20 C19 179.0(10) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C21 C22 H22A 106.8 . . ?
C21 C22 H22B 106.8 . . ?
H22A C22 H22B 106.7 . . ?
C23 C22 C21 122.0(12) . . ?
C23 C22 H22A 106.8 . . ?
C23 C22 H22B 106.8 . . ?
C22 C23 H23A 106.8 . . ?
C22 C23 H23B 106.8 . . ?
C22 C23 C24 122.2(9) . . ?
H23A C23 H23B 106.6 . . ?
C24 C23 H23A 106.8 . . ?
C24 C23 H23B 106.8 . . ?
C27 C24 C23 119.5(7) . . ?
N9 C24 C23 120.5(8) . . ?
N9 C24 C27 119.9(8) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 C25 113.9(11) . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C24 C27 C26 123.8(8) . . ?
C24 C27 C28 118.8(7) . . ?
C28 C27 C26 117.3(8) . . ?
N10 C28 C27 177.7(9) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
C29 C30 H30A 107.5 . . ?
C29 C30 H30B 107.5 . . ?
H30A C30 H30B 107.0 . . ?
C31 C30 C29 119.3(9) . . ?
C31 C30 H30A 107.5 . . ?
C31 C30 H30B 107.5 . . ?
C30 C31 H31A 106.8 . . ?
C30 C31 H31B 106.8 . . ?
C30 C31 C32 122.1(7) . . ?
H31A C31 H31B 106.6 . . ?
C32 C31 H31A 106.8 . . ?
C32 C31 H31B 106.8 . . ?
C35 C32 C31 120.4(6) . . ?
N11 C32 C31 117.3(7) . . ?
N11 C32 C35 122.4(7) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 C33 112.6(14) . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C32 C35 C34 122.3(6) . . ?
C36 C35 C32 120.9(7) . . ?
C36 C35 C34 116.6(8) . . ?
N12 C36 C35 177.9(10) . . ?
C38 C37 C42 119.2(8) . . ?
N1 C37 C38 118.5(8) . . ?
N1 C37 C42 122.2(7) . . ?
C37 C38 C43 121.8(8) . . ?
C39 C38 C37 116.1(12) . . ?
C39 C38 C43 122.0(10) . . ?
C38 C39 H39 118.1 . . ?
C40 C39 C38 123.8(12) . . ?
C40 C39 H39 118.1 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.1(13) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.1(14) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C46 122.4(7) . . ?
C41 C42 C37 119.5(10) . . ?
C41 C42 C46 117.9(10) . . ?
C38 C43 H43 106.7 . . ?
C38 C43 C44 116.8(11) . . ?
C38 C43 C45 110.0(8) . . ?
C44 C43 H43 106.7 . . ?
C44 C43 C45 109.3(9) . . ?
C45 C43 H43 106.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46 107.4 . . ?
C42 C46 C47 112.7(7) . . ?
C42 C46 C48 112.9(10) . . ?
C47 C46 H46 107.4 . . ?
C47 C46 C48 108.8(9) . . ?
C48 C46 H46 107.4 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 118.4(6) . . ?
C50 C49 N2 118.8(6) . . ?
N2 C49 C54 122.8(6) . . ?
C49 C50 C55 120.0(6) . . ?
C51 C50 C49 118.9(7) . . ?
C51 C50 C55 121.0(7) . . ?
C50 C51 H51 118.7 . . ?
C52 C51 C50 122.5(8) . . ?
C52 C51 H51 118.7 . . ?
C51 C52 H52 120.7 . . ?
C51 C52 C53 118.5(8) . . ?
C53 C52 H52 120.7 . . ?
C52 C53 H53 119.0 . . ?
C52 C53 C54 122.1(7) . . ?
C54 C53 H53 119.0 . . ?
C49 C54 C58 122.3(6) . . ?
C53 C54 C49 119.5(7) . . ?
C53 C54 C58 118.0(7) . . ?
C50 C55 H55 107.7 . . ?
C56 C55 C50 112.5(8) . . ?
C56 C55 H55 107.7 . . ?
C57 C55 C50 109.0(6) . . ?
C57 C55 H55 107.7 . . ?
C57 C55 C56 112.1(9) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58 108.0 . . ?
C54 C58 C59 109.4(6) . . ?
C54 C58 C60 115.0(8) . . ?
C59 C58 H58 108.0 . . ?
C60 C58 H58 108.0 . . ?
C60 C58 C59 108.2(7) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 118.2(7) . . ?
C62 C61 N3 119.7(7) . . ?
N3 C61 C66 122.1(7) . . ?
C61 C62 C63 119.8(10) . . ?
C61 C62 C67 120.3(8) . . ?
C63 C62 C67 119.9(10) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 C62 119.1(12) . . ?
C64 C63 H63 120.4 . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.8(11) . . ?
C65 C64 H64 119.6 . . ?
C64 C65 H65 118.3 . . ?
C64 C65 C66 123.3(11) . . ?
C66 C65 H65 118.3 . . ?
C61 C66 C70 122.8(7) . . ?
C65 C66 C61 118.6(10) . . ?
C65 C66 C70 118.5(8) . . ?
C62 C67 H67 107.0 . . ?
C62 C67 C68 114.0(10) . . ?
C62 C67 C69 111.1(10) . . ?
C68 C67 H67 107.0 . . ?
C69 C67 H67 107.0 . . ?
C69 C67 C68 110.3(11) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70 106.8 . . ?
C66 C70 C71 112.4(8) . . ?
C66 C70 C72 115.7(12) . . ?
C71 C70 H70 106.8 . . ?
C72 C70 H70 106.8 . . ?
C72 C70 C71 107.8(10) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C78 C73 C74 119.4(8) . . ?
N4 C73 C74 116.4(8) . . ?
N4 C73 C78 124.1(7) . . ?
C73 C74 C79 122.1(8) . . ?
C75 C74 C73 118.1(11) . . ?
C75 C74 C79 119.8(10) . . ?
C74 C75 H75 118.8 . . ?
C74 C75 C76 122.5(14) . . ?
C76 C75 H75 118.8 . . ?
C75 C76 H76 120.1 . . ?
C75 C76 C77 119.8(12) . . ?
C77 C76 H76 120.1 . . ?
C76 C77 H77 120.2 . . ?
C78 C77 C76 119.6(13) . . ?
C78 C77 H77 120.2 . . ?
C73 C78 C82 120.0(8) . . ?
C77 C78 C73 120.3(11) . . ?
C77 C78 C82 119.6(10) . . ?
C74 C79 H79 106.4 . . ?
C74 C79 C80 118.4(10) . . ?
C74 C79 C81 108.8(10) . . ?
C80 C79 H79 106.4 . . ?
C80 C79 C81 109.7(9) . . ?
C81 C79 H79 106.4 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82 109.1 . . ?
C78 C82 C83 112.4(11) . . ?
C78 C82 C84 113.2(15) . . ?
C83 C82 H82 109.1 . . ?
C83 C82 C84 103.8(14) . . ?
C84 C82 H82 109.1 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C90 C85 C86 118.4(7) . . ?
C90 C85 N5 115.7(7) . . ?
N5 C85 C86 125.6(6) . . ?
C85 C86 C91 123.3(7) . . ?
C87 C86 C85 120.6(7) . . ?
C87 C86 C91 115.9(7) . . ?
C86 C87 H87 120.5 . . ?
C86 C87 C88 119.0(9) . . ?
C88 C87 H87 120.5 . . ?
C87 C88 H88 120.2 . . ?
C89 C88 C87 119.6(10) . . ?
C89 C88 H88 120.2 . . ?
C88 C89 H89 118.6 . . ?
C88 C89 C90 122.9(10) . . ?
C90 C89 H89 118.6 . . ?
C85 C90 C94 120.7(8) . . ?
C89 C90 C85 119.4(8) . . ?
C89 C90 C94 119.9(8) . . ?
C86 C91 H91 108.3 . . ?
C86 C91 C92 110.4(7) . . ?
C86 C91 C93 112.7(7) . . ?
C92 C91 H91 108.3 . . ?
C93 C91 H91 108.3 . . ?
C93 C91 C92 108.8(7) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 H94 108.3 . . ?
C95 C94 C90 115.5(10) . . ?
C95 C94 H94 108.3 . . ?
C95 C94 C96 107.9(10) . . ?
C96 C94 C90 108.4(9) . . ?
C96 C94 H94 108.3 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 C102 119.0(7) . . ?
C98 C97 N6 121.9(6) . . ?
N6 C97 C102 119.0(7) . . ?
C97 C98 C103 122.5(7) . . ?
C99 C98 C97 119.5(8) . . ?
C99 C98 C103 117.9(8) . . ?
C98 C99 H99 119.2 . . ?
C100 C99 C98 121.7(9) . . ?
C100 C99 H99 119.2 . . ?
C99 C100 H100 120.2 . . ?
C99 C100 C101 119.6(8) . . ?
C101 C100 H100 120.2 . . ?
C100 C101 H101 119.5 . . ?
C100 C101 C102 121.0(8) . . ?
C102 C101 H101 119.5 . . ?
C97 C102 C106 120.6(7) . . ?
C101 C102 C97 118.9(8) . . ?
C101 C102 C106 120.6(8) . . ?
C98 C103 H103 107.7 . . ?
C98 C103 C104 111.2(8) . . ?
C104 C103 H103 107.7 . . ?
C105 C103 C98 114.3(10) . . ?
C105 C103 H103 107.7 . . ?
C105 C103 C104 107.9(8) . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C102 C106 H106 108.2 . . ?
C102 C106 C107 112.5(7) . . ?
C102 C106 C108 111.8(7) . . ?
C107 C106 H106 108.2 . . ?
C108 C106 H106 108.2 . . ?
C108 C106 C107 107.8(7) . . ?
C106 C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10G C107 H10H 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C106 C108 H10J 109.5 . . ?
C106 C108 H10K 109.5 . . ?
C106 C108 H10L 109.5 . . ?
H10J C108 H10K 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
H10M C109 H10N 108.8 . . ?
C110 C109 H10M 110.8 . . ?
C110 C109 H10N 110.8 . . ?
C110 C109 O1 104.9(11) . . ?
O1 C109 H10M 110.8 . . ?
O1 C109 H10N 110.8 . . ?
C109 C110 H11D 110.7 . . ?
C109 C110 H11E 110.7 . . ?
C109 C110 C111 105.3(9) . . ?
H11D C110 H11E 108.8 . . ?
C111 C110 H11D 110.7 . . ?
C111 C110 H11E 110.7 . . ?
C110 C111 H11F 111.1 . . ?
C110 C111 H11G 111.1 . . ?
C110 C111 C112 103.1(9) . . ?
H11F C111 H11G 109.1 . . ?
C112 C111 H11F 111.1 . . ?
C112 C111 H11G 111.1 . . ?
C111 C112 H11H 110.4 . . ?
C111 C112 H11I 110.4 . . ?
H11H C112 H11I 108.6 . . ?
O1 C112 C111 106.4(9) . . ?
O1 C112 H11H 110.4 . . ?
O1 C112 H11I 110.4 . . ?
H11J C113 H11K 108.4 . . ?
C114 C113 H11J 110.1 . . ?
C114 C113 H11K 110.1 . . ?
C114 C113 K1 148(3) . . ?
K1 C113 H11J 84.9 . . ?
K1 C113 H11K 90.7 . . ?
O2 C113 H11J 110.1 . . ?
O2 C113 H11K 110.1 . . ?
O2 C113 C114 108(3) . . ?
O2 C113 K1 39.9(11) . . ?
C113 C114 H11L 110.9 . . ?
C113 C114 H11M 110.9 . . ?
C113 C114 C115 104(3) . . ?
H11L C114 H11M 108.9 . . ?
C115 C114 H11L 110.9 . . ?
C115 C114 H11M 110.9 . . ?
C114 C115 H11N 110.9 . . ?
C114 C115 H11O 110.9 . . ?
H11N C115 H11O 108.9 . . ?
C116 C115 C114 104(3) . . ?
C116 C115 H11N 110.9 . . ?
C116 C115 H11O 110.9 . . ?
C115 C116 H11P 109.6 . . ?
C115 C116 H11Q 109.6 . . ?
C115 C116 O2 110(2) . . ?
H11P C116 H11Q 108.1 . . ?
O2 C116 H11P 109.6 . . ?
O2 C116 H11Q 109.6 . . ?
H11R C117 H11S 108.3 . . ?
C118 C117 H11R 110.0 . . ?
C118 C117 H11S 110.0 . . ?
O3 C117 H11R 110.0 . . ?
O3 C117 H11S 110.0 . . ?
O3 C117 C118 108.7(11) . . ?
C117 C118 H11T 110.4 . . ?
C117 C118 H11U 110.4 . . ?
C117 C118 C119 106.4(10) . . ?
H11T C118 H11U 108.6 . . ?
C119 C118 H11T 110.4 . . ?
C119 C118 H11U 110.4 . . ?
C118 C119 H11V 111.1 . . ?
C118 C119 H11W 111.1 . . ?
H11V C119 H11W 109.1 . . ?
C120 C119 C118 103.2(9) . . ?
C120 C119 H11V 111.1 . . ?
C120 C119 H11W 111.1 . . ?
C119 C120 H12D 109.6 . . ?
C119 C120 H12E 109.6 . . ?
C119 C120 K2 150.2(8) . . ?
H12D C120 H12E 108.2 . . ?
K2 C120 H12D 81.3 . . ?
K2 C120 H12E 91.9 . . ?
O3 C120 C119 110.1(9) . . ?
O3 C120 H12D 109.6 . . ?
O3 C120 H12E 109.6 . . ?
O3 C120 K2 41.2(5) . . ?
H12F C121 H12G 108.1 . . ?
C122 C121 H12F 109.5 . . ?
C122 C121 H12G 109.5 . . ?
C122 C121 K2 149.1(12) . . ?
K2 C121 H12F 98.7 . . ?
K2 C121 H12G 71.9 . . ?
O4 C121 H12F 109.5 . . ?
O4 C121 H12G 109.5 . . ?
O4 C121 C122 110.7(12) . . ?
O4 C121 K2 45.3(5) . . ?
C121 C122 H12H 110.8 . . ?
C121 C122 H12I 110.8 . . ?
H12H C122 H12I 108.8 . . ?
C123 C122 C121 104.9(13) . . ?
C123 C122 H12H 110.8 . . ?
C123 C122 H12I 110.8 . . ?
C122 C123 H12J 109.5 . . ?
C122 C123 H12K 109.5 . . ?
C122 C123 C124 110.6(11) . . ?
H12J C123 H12K 108.1 . . ?
C124 C123 H12J 109.5 . . ?
C124 C123 H12K 109.5 . . ?
C123 C124 H12L 110.6 . . ?
C123 C124 H12M 110.6 . . ?
H12L C124 H12M 108.7 . . ?
O4 C124 C123 105.8(12) . . ?
O4 C124 H12L 110.6 . . ?
O4 C124 H12M 110.6 . . ?
H12N C125 H12O 108.4 . . ?
C126 C125 H12N 110.1 . . ?
C126 C125 H12O 110.1 . . ?
O5 C125 H12N 110.1 . . ?
O5 C125 H12O 110.1 . . ?
O5 C125 C126 107.9(11) . . ?
C125 C126 H12P 110.4 . . ?
C125 C126 H12Q 110.4 . . ?
H12P C126 H12Q 108.6 . . ?
C127 C126 C125 106.4(11) . . ?
C127 C126 H12P 110.4 . . ?
C127 C126 H12Q 110.4 . . ?
C126 C127 H12R 110.5 . . ?
C126 C127 H12S 110.5 . . ?
C126 C127 C128 106.3(12) . . ?
H12R C127 H12S 108.7 . . ?
C128 C127 H12R 110.5 . . ?
C128 C127 H12S 110.5 . . ?
C127 C128 H12T 110.1 . . ?
C127 C128 H12U 110.1 . . ?
H12T C128 H12U 108.4 . . ?
O5 C128 C127 107.9(10) . . ?
O5 C128 H12T 110.1 . . ?
O5 C128 H12U 110.1 . . ?
H12V C129 H12W 109.2 . . ?
C130 C129 H12V 111.3 . . ?
C130 C129 H12W 111.3 . . ?
O6 C129 H12V 111.3 . . ?
O6 C129 H12W 111.3 . . ?
O6 C129 C130 102.2(10) . . ?
C129 C130 H13D 111.2 . . ?
C129 C130 H13E 111.2 . . ?
H13D C130 H13E 109.1 . . ?
C131 C130 C129 102.7(12) . . ?
C131 C130 H13D 111.2 . . ?
C131 C130 H13E 111.2 . . ?
C130 C131 H13F 111.0 . . ?
C130 C131 H13G 111.0 . . ?
C130 C131 C132 103.6(12) . . ?
H13F C131 H13G 109.0 . . ?
C132 C131 H13F 111.0 . . ?
C132 C131 H13G 111.0 . . ?
C131 C132 H13H 110.8 . . ?
C131 C132 H13I 110.8 . . ?
H13H C132 H13I 108.9 . . ?
O6 C132 C131 104.8(12) . . ?
O6 C132 H13H 110.8 . . ?
O6 C132 H13I 110.8 . . ?
C1 K1 C2 26.52(19) . . ?
C1 K1 C113 167.0(6) . . ?
C1 K1 Mg1 53.81(12) . . ?
C1 K1 N1 28.12(15) . . ?
C1 K1 N2 47.51(16) . . ?
C1 K1 N12 90.91(19) . . ?
C2 K1 C113 146.5(6) . . ?
C2 K1 Mg1 53.55(11) . . ?
C2 K1 N2 27.75(15) . . ?
C2 K1 N12 90.27(18) . . ?
Mg1 K1 C113 113.5(6) . . ?
N1 K1 C2 47.84(16) . . ?
N1 K1 C113 143.3(6) . . ?
N1 K1 Mg1 37.69(11) . . ?
N1 K1 N2 54.54(15) . . ?
N1 K1 N12 68.27(18) . . ?
N2 K1 C113 121.6(5) . . ?
N2 K1 Mg1 37.10(10) . . ?
N2 K1 N12 67.14(16) . . ?
N12 K1 C113 77.0(6) . . ?
N12 K1 Mg1 38.10(14) . . ?
O1 K1 C1 92.1(2) . . ?
O1 K1 C2 97.4(2) . . ?
O1 K1 C113 100.7(6) . . ?
O1 K1 Mg1 145.9(2) . . ?
O1 K1 N1 110.9(2) . . ?
O1 K1 N2 122.5(2) . . ?
O1 K1 N12 168.4(2) . . ?
O2 K1 C1 166.8(5) . . ?
O2 K1 C2 164.3(5) . . ?
O2 K1 C113 17.8(6) . . ?
O2 K1 Mg1 121.6(3) . . ?
O2 K1 N1 139.9(4) . . ?
O2 K1 N2 138.3(4) . . ?
O2 K1 N12 83.5(4) . . ?
O2 K1 O1 91.1(4) . . ?
C5 K2 C120 116.8(2) . . ?
C5 K2 C121 149.9(3) . . ?
C5 K2 Mg2 53.77(12) . . ?
C5 K2 N3 27.53(16) . . ?
C5 K2 N8 90.91(17) . . ?
C6 K2 C5 26.16(19) . . ?
C6 K2 C120 116.4(3) . . ?
C6 K2 C121 170.1(3) . . ?
C6 K2 Mg2 54.83(13) . . ?
C6 K2 N3 47.54(17) . . ?
C6 K2 N8 93.83(18) . . ?
C120 K2 C121 73.5(4) . . ?
Mg2 K2 C120 170.4(2) . . ?
Mg2 K2 C121 115.2(3) . . ?
N3 K2 C120 134.8(2) . . ?
N3 K2 C121 125.1(3) . . ?
N3 K2 Mg2 37.47(10) . . ?
N3 K2 N8 67.17(16) . . ?
N4 K2 C5 47.69(17) . . ?
N4 K2 C6 28.38(18) . . ?
N4 K2 C120 135.3(3) . . ?
N4 K2 C121 144.3(3) . . ?
N4 K2 Mg2 38.88(12) . . ?
N4 K2 N3 55.06(15) . . ?
N4 K2 N8 72.11(18) . . ?
N8 K2 C120 149.7(3) . . ?
N8 K2 C121 76.3(3) . . ?
N8 K2 Mg2 39.42(12) . . ?
O3 K2 C5 97.0(2) . . ?
O3 K2 C6 100.5(3) . . ?
O3 K2 C120 20.1(3) . . ?
O3 K2 C121 88.9(4) . . ?
O3 K2 Mg2 150.7(2) . . ?
O3 K2 N3 115.3(2) . . ?
O3 K2 N4 124.9(3) . . ?
O3 K2 N8 161.8(3) . . ?
O3 K2 O4 86.7(3) . . ?
O4 K2 C5 170.5(2) . . ?
O4 K2 C6 161.2(2) . . ?
O4 K2 C120 67.7(3) . . ?
O4 K2 C121 20.9(3) . . ?
O4 K2 Mg2 121.86(17) . . ?
O4 K2 N3 143.51(19) . . ?
O4 K2 N4 135.8(2) . . ?
O4 K2 N8 83.2(2) . . ?
C9 K3 C10 26.52(18) . . ?
C9 K3 Mg3 53.16(12) . . ?
C9 K3 N5 46.91(17) . . ?
C9 K3 N6 28.24(15) . . ?
C9 K3 N10 88.51(17) . . ?
C10 K3 Mg3 53.48(12) . . ?
C10 K3 N5 27.20(17) . . ?
C10 K3 N6 48.04(15) . . ?
C10 K3 N10 90.57(18) . . ?
N5 K3 Mg3 37.62(10) . . ?
N5 K3 N6 54.31(15) . . ?
N5 K3 N10 69.44(17) . . ?
N6 K3 Mg3 36.77(12) . . ?
N6 K3 N10 64.43(17) . . ?
N10 K3 Mg3 37.55(14) . . ?
O5 K3 C9 100.38(19) . . ?
O5 K3 C10 99.5(2) . . ?
O5 K3 Mg3 152.35(18) . . ?
O5 K3 N5 120.3(2) . . ?
O5 K3 N6 122.66(19) . . ?
O5 K3 N10 169.9(2) . . ?
O6 K3 C9 158.8(2) . . ?
O6 K3 C10 171.2(2) . . ?
O6 K3 Mg3 121.29(17) . . ?
O6 K3 N5 144.2(2) . . ?
O6 K3 N6 133.41(19) . . ?
O6 K3 N10 83.8(2) . . ?
O6 K3 O5 86.2(2) . . ?
C1 Mg1 K1 56.08(14) . . ?
C2 Mg1 C1 27.46(19) . . ?
C2 Mg1 K1 56.84(13) . . ?
N1 Mg1 C1 28.30(19) . . ?
N1 Mg1 C2 55.7(2) . . ?
N1 Mg1 K1 61.05(19) . . ?
N1 Mg1 N12 109.1(3) . . ?
N2 Mg1 C1 56.0(2) . . ?
N2 Mg1 C2 28.6(2) . . ?
N2 Mg1 K1 63.87(15) . . ?
N2 Mg1 N1 84.0(2) . . ?
N2 Mg1 N12 109.8(3) . . ?
N7 Mg1 C1 127.6(3) . . ?
N7 Mg1 C2 138.2(3) . . ?
N7 Mg1 K1 158.5(3) . . ?
N7 Mg1 N1 111.5(3) . . ?
N7 Mg1 N2 137.4(3) . . ?
N7 Mg1 N12 102.2(3) . . ?
N12 Mg1 C1 119.5(2) . . ?
N12 Mg1 C2 119.5(3) . . ?
N12 Mg1 K1 65.1(2) . . ?
C5 Mg2 C6 27.3(2) . . ?
C5 Mg2 K2 58.76(13) . . ?
C6 Mg2 K2 57.07(15) . . ?
N3 Mg2 C5 28.6(2) . . ?
N3 Mg2 C6 55.9(2) . . ?
N3 Mg2 K2 65.31(15) . . ?
N3 Mg2 N4 83.7(2) . . ?
N3 Mg2 N8 108.4(3) . . ?
N4 Mg2 C5 55.5(2) . . ?
N4 Mg2 C6 28.2(2) . . ?
N4 Mg2 K2 60.80(17) . . ?
N4 Mg2 N8 113.2(3) . . ?
N8 Mg2 C5 120.9(2) . . ?
N8 Mg2 C6 122.6(3) . . ?
N8 Mg2 K2 66.3(2) . . ?
N9 Mg2 C5 138.1(3) . . ?
N9 Mg2 C6 127.1(3) . . ?
N9 Mg2 K2 155.7(2) . . ?
N9 Mg2 N3 138.7(3) . . ?
N9 Mg2 N4 110.7(3) . . ?
N9 Mg2 N8 101.0(3) . . ?
C9 Mg3 C10 27.64(19) . . ?
C9 Mg3 K3 56.51(13) . . ?
C10 Mg3 K3 56.79(13) . . ?
N5 Mg3 C9 55.0(2) . . ?
N5 Mg3 C10 27.5(2) . . ?
N5 Mg3 K3 61.89(16) . . ?
N5 Mg3 N10 116.0(3) . . ?
N6 Mg3 C9 29.12(19) . . ?
N6 Mg3 C10 56.7(2) . . ?
N6 Mg3 K3 62.45(15) . . ?
N6 Mg3 N5 83.8(2) . . ?
N6 Mg3 N10 106.9(3) . . ?
N6 Mg3 N11 139.0(3) . . ?
N10 Mg3 C9 120.8(3) . . ?
N10 Mg3 C10 124.4(2) . . ?
N10 Mg3 K3 68.5(2) . . ?
N11 Mg3 C9 134.6(2) . . ?
N11 Mg3 C10 121.2(2) . . ?
N11 Mg3 K3 156.5(2) . . ?
N11 Mg3 N5 105.2(3) . . ?
N11 Mg3 N10 104.6(3) . . ?
C1 N1 K1 75.6(4) . . ?
C1 N1 Mg1 108.6(4) . . ?
C37 N1 C1 118.9(5) . . ?
C37 N1 K1 136.3(5) . . ?
C37 N1 Mg1 124.0(4) . . ?
Mg1 N1 K1 81.3(2) . . ?
C2 N2 K1 73.4(3) . . ?
C2 N2 Mg1 108.6(4) . . ?
C49 N2 C2 119.6(4) . . ?
C49 N2 K1 136.4(4) . . ?
C49 N2 Mg1 125.5(3) . . ?
Mg1 N2 K1 79.03(17) . . ?
C5 N3 K2 75.5(3) . . ?
C5 N3 Mg2 108.8(4) . . ?
C61 N3 C5 120.3(5) . . ?
C61 N3 K2 138.0(4) . . ?
C61 N3 Mg2 123.9(4) . . ?
Mg2 N3 K2 77.21(16) . . ?
C6 N4 K2 78.2(4) . . ?
C6 N4 Mg2 108.5(4) . . ?
C73 N4 C6 121.0(6) . . ?
C73 N4 K2 136.9(4) . . ?
C73 N4 Mg2 120.9(5) . . ?
Mg2 N4 K2 80.33(19) . . ?
C10 N5 C85 120.6(5) . . ?
C10 N5 K3 76.1(3) . . ?
C10 N5 Mg3 109.6(4) . . ?
C85 N5 K3 140.3(4) . . ?
C85 N5 Mg3 119.5(4) . . ?
Mg3 N5 K3 80.50(19) . . ?
C9 N6 K3 74.3(3) . . ?
C9 N6 Mg3 108.2(4) . . ?
C97 N6 C9 118.0(6) . . ?
C97 N6 K3 136.6(4) . . ?
C97 N6 Mg3 125.8(4) . . ?
Mg3 N6 K3 80.77(19) . . ?
C16 N7 Mg1 143.1(8) . . ?
C16 N7 H7 108.5 . . ?
Mg1 N7 H7 108.5 . . ?
C20 N8 K2 129.0(6) . . ?
C20 N8 Mg2 155.2(7) . . ?
Mg2 N8 K2 74.3(2) . . ?
C24 N9 Mg2 141.2(6) . . ?
C24 N9 H9 109.4 . . ?
Mg2 N9 H9 109.4 . . ?
C28 N10 K3 136.2(6) . . ?
C28 N10 Mg3 148.1(7) . . ?
Mg3 N10 K3 74.0(2) . . ?
C32 N11 Mg3 140.3(6) . . ?
C32 N11 H11 109.9 . . ?
Mg3 N11 H11 109.9 . . ?
C36 N12 K1 127.5(6) . . ?
C36 N12 Mg1 153.6(7) . . ?
Mg1 N12 K1 76.78(18) . . ?
C109 O1 K1 128.6(7) . . ?
C112 O1 C109 109.1(8) . . ?
C112 O1 K1 121.2(6) . . ?
C113 O2 C116 110.7(17) . . ?
C113 O2 K1 122.3(16) . . ?
C116 O2 K1 123.1(14) . . ?
C117 O3 K2 131.4(7) . . ?
C120 O3 C117 109.6(8) . . ?
C120 O3 K2 118.7(6) . . ?
C121 O4 C124 107.5(9) . . ?
C121 O4 K2 113.8(7) . . ?
C124 O4 K2 135.4(8) . . ?
C125 O5 K3 120.6(7) . . ?
C128 O5 C125 107.4(8) . . ?
C128 O5 K3 131.6(6) . . ?
C129 O6 C132 108.0(9) . . ?
C129 O6 K3 116.0(8) . . ?
C132 O6 K3 120.4(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(6)
2 0.03(6)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2121997'
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;
_audit_creation_date             2021-11-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C139.09 H218 K3 Mg3 N12 O7, 0.45(C2)'
_chemical_formula_sum            'C140 H227 K3 Mg3 N12 O7'
_chemical_formula_weight         2380.55
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.10(3)
_cell_length_b                   17.32(3)
_cell_length_c                   34.45(6)
_cell_angle_alpha                95.42(4)
_cell_angle_beta                 97.06(4)
_cell_angle_gamma                108.92(4)
_cell_volume                     7817(25)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9037
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1374 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.8786.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.011
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            91362
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.509
_diffrn_reflns_theta_min         2.266
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.980
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14110
_reflns_number_total             28510
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0038(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1500
_refine_ls_number_reflns         28510
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.1964
_refine_ls_R_factor_gt           0.1148
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0010P)²+26.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2297
_refine_ls_wR_factor_ref         0.2609
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-C20
 1.54 with sigma of 0.02
 C20-C21 = C21-C22 = C128-C129
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C19A)
\\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C22) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C128)
\\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0002
Uanis(C42) = Uanis(C47)
Uanis(C20) = Uanis(C21)
Uanis(C19) = Uanis(C19A)
Uanis(C20) = Uanis(C20A)
Uanis(C21) = Uanis(C21A)
Uanis(C130) = Uanis(C131)
Uanis(C22) = Uanis(C23)
Uanis(C25) = Uanis(C26)
Uanis(C26) = Uanis(C27)
4. Others
 Sof(C19A)=Sof(C20A)=Sof(C21A)=1-FVAR(1)
 Sof(C19)=Sof(C20)=Sof(C21)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C55(H55), C67(H67), C70(H70), C79(H79), C82(H82), C91(H91), C94(H94),
 C103(H103), C106(H106), C115(H115), C118(H118), C125(H125)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C32(H32A,H32B),
 C33(H33A,H33B), C34(H34A,H34B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
  C41(H41A,H41B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C122(H12J,
 H12K), C123(H12L,H12M), C126(H12Q,H12R), C127(H12S,H12T), C128(H12U,H12V),
 C129(H12W,H12X), C130(H13D,H13E), C131(H13F,H13G), C132(H13H,H13I), C133(H13J,
 H13K), C134(H13L,H13M), C135(H13N,H13O), C136(H13P,H13Q), C137(H13R,H13S),
 C139(H13W,H13X), C140(H14C,H14D)
5.c Aromatic/amide H refined with riding coordinates:
 N7(H7), N9(H9), N11(H11), C51(H51), C52(H52), C53(H53), C63(H63), C64(H64),
 C65(H65), C75(H75), C76(H76), C77(H77), C87(H87), C88(H88), C89(H89), C99(H99),
  C100(H100), C101(H101), C111(H111), C112(H112), C113(H113)
5.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C25(H25A,H25B,H25C),
 C31(H31A,H31B,H31C), C37(H37A,H37B,H37C), C43(H43A,H43B,H43C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C),
 C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C84(H84A,H84B,
 H84C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C96(H96A,
 H96B,H96C), C104(H10A,H10B,H10C), C105(H10D,H10E,H10F), C107(H10G,H10H,H10I),
 C108(H10J,H10K,H10L), C116(H11D,H11E,H11F), C117(H11G,H11H,H11I), C119(H11J,
 H11K,H11L), C120(H12D,H12E,H12F), C121(H12G,H12H,H12I), C124(H12N,H12O,H12P),
 C138(H13T,H13U,H13V), C141(H14E,H14F,H14G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.08316(13) 0.13016(9) 0.12899(4) 0.0686(5) Uani 1 1 d . . . . .
K2 K 0.32435(13) 0.55812(10) 0.44691(4) 0.0712(5) Uani 1 1 d . . . . .
K3 K 0.48028(14) 0.84270(10) 0.13405(5) 0.0807(5) Uani 1 1 d . . . . .
Mg1 Mg 0.18781(14) 0.31480(11) 0.11256(5) 0.0406(5) Uani 1 1 d . . . . .
Mg2 Mg 0.22815(16) 0.44905(12) 0.35903(5) 0.0510(5) Uani 1 1 d . . . . .
Mg3 Mg 0.48712(14) 0.80675(11) 0.22903(6) 0.0465(5) Uani 1 1 d . . . . .
O1 O 0.0042(4) 0.0714(3) 0.19046(13) 0.0773(15) Uani 1 1 d . . . . .
O2 O 0.0186(4) -0.0340(3) 0.12513(14) 0.0740(14) Uani 1 1 d . . . . .
O3 O 0.2859(5) 0.6272(5) 0.51222(19) 0.127(2) Uani 1 1 d . . . . .
O4 O 0.4981(6) 0.6963(4) 0.4564(3) 0.135(3) Uani 1 1 d . . . . .
O5 O 0.5724(5) 0.9423(3) 0.08155(17) 0.0962(17) Uani 1 1 d . . . . .
O6 O 0.3142(5) 0.8242(4) 0.07181(19) 0.113(2) Uani 1 1 d . . . . .
O7 O 0.4224(4) 0.7150(3) 0.06958(15) 0.0864(16) Uani 1 1 d . . . . .
N1 N 0.2274(3) 0.2285(3) 0.08094(13) 0.0443(11) Uani 1 1 d . . . . .
N2 N 0.0461(4) 0.2509(3) 0.08268(13) 0.0443(12) Uani 1 1 d . . . . .
N3 N 0.2814(4) 0.3955(3) 0.40289(13) 0.0574(14) Uani 1 1 d . . . . .
N4 N 0.1180(4) 0.4462(3) 0.39109(14) 0.0525(13) Uani 1 1 d . . . . .
N5 N 0.6257(3) 0.8586(3) 0.21436(14) 0.0476(12) Uani 1 1 d . . . . .
N6 N 0.4625(4) 0.9111(3) 0.21834(15) 0.0522(13) Uani 1 1 d . . . . .
N7 N 0.2498(4) 0.3908(3) 0.30848(14) 0.0655(15) Uani 1 1 d . . . . .
H7 H 0.2931 0.3670 0.3150 0.079 Uiso 1 1 calc R . . . .
N8 N 0.2001(4) 0.2949(3) 0.17128(14) 0.0478(12) Uani 1 1 d . . . . .
N9 N 0.4465(4) 0.7775(3) 0.28106(16) 0.0635(15) Uani 1 1 d . . . . .
H9 H 0.4518 0.8207 0.2970 0.076 Uiso 1 1 calc R . . . .
N10 N 0.3192(4) 0.5726(3) 0.36182(15) 0.0603(14) Uani 1 1 d . . . . .
N11 N 0.2144(4) 0.4373(3) 0.11723(14) 0.0556(14) Uani 1 1 d . . . . .
H11 H 0.1736 0.4493 0.1001 0.067 Uiso 1 1 calc R . . . .
N12 N 0.4023(4) 0.7086(3) 0.18436(15) 0.0535(13) Uani 1 1 d . . . . .
C1 C 0.1405(5) 0.1757(3) 0.05335(15) 0.0449(14) Uani 1 1 d . . . . .
C2 C 0.0517(4) 0.1880(3) 0.05401(16) 0.0459(14) Uani 1 1 d . . . . .
C3 C 0.1525(5) 0.1033(4) 0.02834(19) 0.0657(19) Uani 1 1 d . . . . .
H3A H 0.1801 0.0720 0.0452 0.099 Uiso 1 1 calc GR . . . .
H3B H 0.1976 0.1234 0.0100 0.099 Uiso 1 1 calc GR . . . .
H3C H 0.0874 0.0686 0.0140 0.099 Uiso 1 1 calc GR . . . .
C4 C -0.0487(5) 0.1283(4) 0.03114(19) 0.0642(19) Uani 1 1 d . . . . .
H4A H -0.0380 0.1068 0.0060 0.096 Uiso 1 1 calc GR . . . .
H4B H -0.0965 0.1568 0.0272 0.096 Uiso 1 1 calc GR . . . .
H4C H -0.0748 0.0838 0.0458 0.096 Uiso 1 1 calc GR . . . .
C5 C 0.2090(6) 0.3786(4) 0.42928(17) 0.0595(18) Uani 1 1 d . . . . .
C6 C 0.1297(5) 0.4058(4) 0.42404(17) 0.0570(17) Uani 1 1 d . . . . .
C7 C 0.2356(6) 0.3412(5) 0.46565(19) 0.080(2) Uani 1 1 d . . . . .
H7A H 0.2491 0.3807 0.4889 0.121 Uiso 1 1 calc GR . . . .
H7B H 0.2948 0.3262 0.4633 0.121 Uiso 1 1 calc GR . . . .
H7C H 0.1796 0.2929 0.4676 0.121 Uiso 1 1 calc GR . . . .
C8 C 0.0568(5) 0.3983(4) 0.45332(18) 0.074(2) Uani 1 1 d . . . . .
H8A H 0.0723 0.3669 0.4732 0.111 Uiso 1 1 calc GR . . . .
H8B H -0.0115 0.3709 0.4398 0.111 Uiso 1 1 calc GR . . . .
H8C H 0.0633 0.4523 0.4656 0.111 Uiso 1 1 calc GR . . . .
C9 C 0.6324(4) 0.9385(3) 0.20555(18) 0.0492(15) Uani 1 1 d . . . . .
C10 C 0.5523(5) 0.9650(3) 0.20725(18) 0.0523(16) Uani 1 1 d . . . . .
C11 C 0.7272(5) 0.9890(4) 0.1900(2) 0.0658(19) Uani 1 1 d . . . . .
H11A H 0.7231 0.9679 0.1628 0.099 Uiso 1 1 calc GR . . . .
H11B H 0.7866 0.9850 0.2053 0.099 Uiso 1 1 calc GR . . . .
H11C H 0.7312 1.0456 0.1921 0.099 Uiso 1 1 calc GR . . . .
C12 C 0.5449(5) 1.0405(4) 0.1898(2) 0.069(2) Uani 1 1 d . . . . .
H12A H 0.6116 1.0807 0.1923 0.104 Uiso 1 1 calc GR . . . .
H12B H 0.5031 1.0635 0.2037 0.104 Uiso 1 1 calc GR . . . .
H12C H 0.5152 1.0249 0.1624 0.104 Uiso 1 1 calc GR . . . .
C13 C -0.0494(7) 0.6086(6) 0.2596(3) 0.110(3) Uani 1 1 d . . . . .
H13A H -0.0287 0.6282 0.2358 0.166 Uiso 1 1 calc GR . . . .
H13B H -0.0557 0.6529 0.2769 0.166 Uiso 1 1 calc GR . . . .
H13C H -0.1137 0.5647 0.2533 0.166 Uiso 1 1 calc GR . . . .
C14 C 0.0303(7) 0.5769(5) 0.2802(2) 0.087(2) Uani 1 1 d . . . . .
H14A H 0.0933 0.6229 0.2886 0.105 Uiso 1 1 calc R . . . .
H14B H 0.0075 0.5557 0.3038 0.105 Uiso 1 1 calc R . . . .
C15 C 0.0513(6) 0.5106(4) 0.25519(19) 0.0673(19) Uani 1 1 d . . . . .
H15A H 0.0778 0.5325 0.2323 0.081 Uiso 1 1 calc R . . . .
H15B H -0.0121 0.4657 0.2457 0.081 Uiso 1 1 calc R . . . .
C16 C 0.1260(5) 0.4770(4) 0.27679(17) 0.0580(17) Uani 1 1 d . . . . .
H16A H 0.0975 0.4522 0.2987 0.070 Uiso 1 1 calc R . . . .
H16B H 0.1878 0.5226 0.2877 0.070 Uiso 1 1 calc R . . . .
C17 C 0.1529(5) 0.4133(4) 0.25116(18) 0.0622(18) Uani 1 1 d . . . . .
H17A H 0.0900 0.3694 0.2396 0.075 Uiso 1 1 calc R . . . .
H17B H 0.1819 0.4392 0.2296 0.075 Uiso 1 1 calc R . . . .
C18 C 0.2236(5) 0.3751(4) 0.26984(16) 0.0486(15) Uani 1 1 d . . . . .
C19 C 0.4715(17) 0.3862(14) 0.2652(6) 0.132(2) Uani 0.547(11) 1 d D U P A 1
C20 C 0.5592(12) 0.3489(17) 0.2748(7) 0.1643(16) Uani 0.547(11) 1 d D U P A 1
C21 C 0.4412(9) 0.322(2) 0.2685(11) 0.1643(16) Uani 0.547(11) 1 d D U P A 1
C22 C 0.3249(6) 0.2764(5) 0.2613(2) 0.0729(12) Uani 1 1 d D U . . .
C23 C 0.2554(6) 0.3216(5) 0.2457(2) 0.0729(12) Uani 1 1 d . . . . .
C24 C 0.2240(5) 0.3078(3) 0.20543(17) 0.0473(15) Uani 1 1 d . . . . .
C25 C 0.6709(10) 0.4056(8) 0.1711(4) 0.1701(18) Uani 1 1 d . U . B 1
H25A H 0.7257 0.3999 0.1585 0.255 Uiso 1 1 calc GR . . B 1
H25B H 0.6402 0.3563 0.1822 0.255 Uiso 1 1 calc GR . . B 1
H25C H 0.6965 0.4518 0.1918 0.255 Uiso 1 1 calc GR . . B 1
C26 C 0.5820(10) 0.4209(8) 0.1371(4) 0.1701(18) Uani 1 1 d . U . B 1
H26A H 0.6121 0.4663 0.1230 0.204 Uiso 1 1 calc R . . B 1
H26B H 0.5457 0.3716 0.1184 0.204 Uiso 1 1 calc R . . B 1
C27 C 0.5101(10) 0.4428(9) 0.1661(4) 0.1701(18) Uani 1 1 d . . . B 1
H27A H 0.4835 0.3980 0.1810 0.204 Uiso 1 1 calc R . . B 1
H27B H 0.5475 0.4925 0.1845 0.204 Uiso 1 1 calc R . . B 1
C28 C 0.4303(5) 0.4548(4) 0.1410(2) 0.071(2) Uani 1 1 d . . . . .
H28A H 0.3867 0.4023 0.1261 0.086 Uiso 1 1 calc R . . B .
H28B H 0.4585 0.4911 0.1224 0.086 Uiso 1 1 calc R . . B .
C29 C 0.3675(4) 0.4925(3) 0.16501(17) 0.0496(15) Uani 1 1 d . . . . .
H29A H 0.3421 0.4569 0.1843 0.060 Uiso 1 1 calc R . . . .
H29B H 0.4115 0.5454 0.1794 0.060 Uiso 1 1 calc R . . . .
C30 C 0.2799(5) 0.5043(3) 0.14042(17) 0.0489(15) Uani 1 1 d . . . . .
C31 C -0.1032(6) 0.5583(6) 0.1331(3) 0.119(3) Uani 1 1 d . . . . .
H31A H -0.1556 0.5712 0.1173 0.179 Uiso 1 1 calc GR . . . .
H31B H -0.0875 0.5900 0.1589 0.179 Uiso 1 1 calc GR . . . .
H31C H -0.1264 0.5006 0.1353 0.179 Uiso 1 1 calc GR . . . .
C32 C -0.0095(6) 0.5792(5) 0.1138(2) 0.085(2) Uani 1 1 d . . . . .
H32A H 0.0126 0.6373 0.1112 0.102 Uiso 1 1 calc R . . . .
H32B H -0.0265 0.5481 0.0875 0.102 Uiso 1 1 calc R . . . .
C33 C 0.0773(5) 0.5606(4) 0.13676(19) 0.0620(18) Uani 1 1 d . . . . .
H33A H 0.0597 0.5013 0.1355 0.074 Uiso 1 1 calc R . . . .
H33B H 0.0868 0.5840 0.1643 0.074 Uiso 1 1 calc R . . . .
C34 C 0.1771(5) 0.5954(4) 0.12074(18) 0.0564(17) Uani 1 1 d . . . . .
H34A H 0.1671 0.5710 0.0934 0.068 Uiso 1 1 calc R . . . .
H34B H 0.1927 0.6544 0.1212 0.068 Uiso 1 1 calc R . . . .
C35 C 0.2676(5) 0.5809(3) 0.14304(17) 0.0477(15) Uani 1 1 d . . . . .
C36 C 0.3416(5) 0.6492(4) 0.16621(18) 0.0499(15) Uani 1 1 d . . . . .
C37 C 0.7847(8) 0.6911(8) 0.3396(4) 0.147(5) Uani 1 1 d . . . . .
H37A H 0.8523 0.6993 0.3344 0.220 Uiso 1 1 calc GR . . . .
H37B H 0.7655 0.6475 0.3554 0.220 Uiso 1 1 calc GR . . . .
H37C H 0.7826 0.7411 0.3536 0.220 Uiso 1 1 calc GR . . . .
C38 C 0.7113(6) 0.6681(6) 0.3008(3) 0.108(3) Uani 1 1 d . . . . .
H38A H 0.7133 0.6173 0.2870 0.130 Uiso 1 1 calc R . . . .
H38B H 0.7333 0.7110 0.2844 0.130 Uiso 1 1 calc R . . . .
C39 C 0.6013(6) 0.6567(5) 0.3065(3) 0.087(2) Uani 1 1 d . . . . .
H39A H 0.5779 0.6109 0.3212 0.104 Uiso 1 1 calc R . . . .
H39B H 0.6006 0.7059 0.3223 0.104 Uiso 1 1 calc R . . . .
C40 C 0.5296(6) 0.6408(5) 0.2692(2) 0.076(2) Uani 1 1 d . . . . .
H40A H 0.5282 0.5905 0.2538 0.091 Uiso 1 1 calc R . . . .
H40B H 0.5538 0.6856 0.2541 0.091 Uiso 1 1 calc R . . . .
C41 C 0.4222(5) 0.6324(4) 0.27589(19) 0.0590(17) Uani 1 1 d . . . . .
H41A H 0.3781 0.6184 0.2505 0.071 Uiso 1 1 calc R . . . .
H41B H 0.3981 0.5872 0.2908 0.071 Uiso 1 1 calc R . . . .
C42 C 0.4135(5) 0.7091(4) 0.29755(19) 0.0575(12) Uani 1 1 d . . . . .
C43 C 0.1479(10) 0.8852(8) 0.3419(4) 0.176(6) Uani 1 1 d . . . . .
H43A H 0.1468 0.8904 0.3144 0.263 Uiso 1 1 calc GR . . . .
H43B H 0.1433 0.9341 0.3559 0.263 Uiso 1 1 calc GR . . . .
H43C H 0.0913 0.8383 0.3449 0.263 Uiso 1 1 calc GR . . . .
C44 C 0.2475(9) 0.8733(6) 0.3587(3) 0.134(4) Uani 1 1 d . . . . .
H44A H 0.3037 0.9236 0.3585 0.160 Uiso 1 1 calc R . . . .
H44B H 0.2458 0.8640 0.3860 0.160 Uiso 1 1 calc R . . . .
C45 C 0.2662(7) 0.8015(5) 0.3357(3) 0.094(3) Uani 1 1 d . . . . .
H45A H 0.2058 0.7530 0.3329 0.113 Uiso 1 1 calc R . . . .
H45B H 0.2762 0.8143 0.3094 0.113 Uiso 1 1 calc R . . . .
C46 C 0.3568(6) 0.7807(4) 0.3543(2) 0.078(2) Uani 1 1 d . . . . .
H46A H 0.4173 0.8288 0.3562 0.094 Uiso 1 1 calc R . . . .
H46B H 0.3479 0.7703 0.3810 0.094 Uiso 1 1 calc R . . . .
C47 C 0.3749(5) 0.7074(4) 0.33283(19) 0.0575(12) Uani 1 1 d . . . . .
C48 C 0.3449(5) 0.6337(4) 0.34861(19) 0.0598(17) Uani 1 1 d . . . . .
C49 C 0.3233(5) 0.2313(4) 0.07198(17) 0.0498(15) Uani 1 1 d . . . . .
C50 C 0.3590(5) 0.2647(5) 0.0386(2) 0.071(2) Uani 1 1 d . . . . .
C51 C 0.4536(6) 0.2630(5) 0.0303(3) 0.086(2) Uani 1 1 d . . . . .
H51 H 0.4759 0.2831 0.0077 0.103 Uiso 1 1 calc R . . . .
C52 C 0.5130(6) 0.2335(5) 0.0537(3) 0.077(2) Uani 1 1 d . . . . .
H52 H 0.5738 0.2310 0.0468 0.093 Uiso 1 1 calc R . . . .
C53 C 0.4827(6) 0.2070(5) 0.0879(2) 0.077(2) Uani 1 1 d . . . . .
H53 H 0.5254 0.1897 0.1051 0.092 Uiso 1 1 calc R . . . .
C54 C 0.3872(6) 0.2055(4) 0.0975(2) 0.0630(18) Uani 1 1 d . . . . .
C55 C 0.3014(7) 0.3070(8) 0.0132(3) 0.110(4) Uani 1 1 d . . . . .
H55 H 0.2365 0.3002 0.0224 0.132 Uiso 1 1 calc R . . . .
C56 C 0.2793(7) 0.2708(7) -0.0305(3) 0.127(4) Uani 1 1 d . . . . .
H56A H 0.3421 0.2815 -0.0406 0.191 Uiso 1 1 calc GR . . . .
H56B H 0.2373 0.2959 -0.0449 0.191 Uiso 1 1 calc GR . . . .
H56C H 0.2447 0.2124 -0.0333 0.191 Uiso 1 1 calc GR . . . .
C57 C 0.3628(10) 0.3997(7) 0.0183(3) 0.151(5) Uani 1 1 d . . . . .
H57A H 0.3900 0.4193 0.0458 0.227 Uiso 1 1 calc GR . . . .
H57B H 0.3192 0.4291 0.0091 0.227 Uiso 1 1 calc GR . . . .
H57C H 0.4175 0.4086 0.0033 0.227 Uiso 1 1 calc GR . . . .
C59 C 0.4467(9) 0.2036(6) 0.1710(3) 0.139(5) Uani 1 1 d . . . . .
H59A H 0.4921 0.1740 0.1662 0.208 Uiso 1 1 calc GR . . . .
H59B H 0.4204 0.1905 0.1949 0.208 Uiso 1 1 calc GR . . . .
H59C H 0.4827 0.2618 0.1736 0.208 Uiso 1 1 calc GR . . . .
C60 C 0.3098(7) 0.0870(6) 0.1301(3) 0.115(3) Uani 1 1 d . . . . .
H60A H 0.2504 0.0717 0.1102 0.172 Uiso 1 1 calc GR . . . .
H60B H 0.2906 0.0686 0.1543 0.172 Uiso 1 1 calc GR . . . .
H60C H 0.3566 0.0618 0.1215 0.172 Uiso 1 1 calc GR . . . .
C61 C -0.0287(4) 0.2876(4) 0.07416(18) 0.0507(15) Uani 1 1 d . . . . .
C62 C -0.0374(5) 0.3249(4) 0.04005(19) 0.0556(16) Uani 1 1 d . . . . .
C63 C -0.1139(6) 0.3601(5) 0.0332(2) 0.074(2) Uani 1 1 d . . . . .
H63 H -0.1210 0.3839 0.0104 0.089 Uiso 1 1 calc R . . . .
C64 C -0.1772(6) 0.3593(6) 0.0599(3) 0.096(3) Uani 1 1 d . . . . .
H64 H -0.2290 0.3810 0.0550 0.115 Uiso 1 1 calc R . . . .
C65 C -0.1655(6) 0.3270(6) 0.0938(3) 0.090(3) Uani 1 1 d . . . . .
H65 H -0.2081 0.3293 0.1122 0.108 Uiso 1 1 calc R . . . .
C66 C -0.0920(5) 0.2904(4) 0.10223(19) 0.0615(18) Uani 1 1 d . . . . .
C67 C 0.0365(5) 0.3336(4) 0.0112(2) 0.0651(18) Uani 1 1 d . . . . .
H67 H 0.0874 0.3099 0.0213 0.078 Uiso 1 1 calc R . . . .
C68 C 0.0925(6) 0.4235(4) 0.0079(2) 0.084(2) Uani 1 1 d . . . . .
H68A H 0.0451 0.4476 -0.0034 0.126 Uiso 1 1 calc GR . . . .
H68B H 0.1433 0.4266 -0.0087 0.126 Uiso 1 1 calc GR . . . .
H68C H 0.1246 0.4530 0.0337 0.126 Uiso 1 1 calc GR . . . .
C69 C -0.0131(7) 0.2874(5) -0.0298(2) 0.106(3) Uani 1 1 d . . . . .
H69A H -0.0462 0.2302 -0.0281 0.158 Uiso 1 1 calc GR . . . .
H69B H 0.0379 0.2926 -0.0465 0.158 Uiso 1 1 calc GR . . . .
H69C H -0.0623 0.3101 -0.0408 0.158 Uiso 1 1 calc GR . . . .
C70 C -0.0839(5) 0.2546(5) 0.1395(2) 0.072(2) Uani 1 1 d . . . . .
H70 H -0.0135 0.2563 0.1459 0.087 Uiso 1 1 calc R . . . .
C71 C -0.1065(7) 0.2994(7) 0.1753(2) 0.121(4) Uani 1 1 d . . . . .
H71A H -0.0719 0.3576 0.1770 0.182 Uiso 1 1 calc GR . . . .
H71B H -0.0836 0.2803 0.1987 0.182 Uiso 1 1 calc GR . . . .
H71C H -0.1784 0.2885 0.1728 0.182 Uiso 1 1 calc GR . . . .
C72 C -0.1509(7) 0.1643(6) 0.1335(3) 0.134(4) Uani 1 1 d . . . . .
H72A H -0.2211 0.1602 0.1291 0.201 Uiso 1 1 calc GR . . . .
H72B H -0.1376 0.1401 0.1567 0.201 Uiso 1 1 calc GR . . . .
H72C H -0.1363 0.1355 0.1111 0.201 Uiso 1 1 calc GR . . . .
C73 C 0.3326(6) 0.3411(4) 0.39522(18) 0.0608(18) Uani 1 1 d . . . . .
C74 C 0.4381(6) 0.3741(5) 0.39493(18) 0.069(2) Uani 1 1 d . . . . .
C75 C 0.4941(7) 0.3228(6) 0.3859(2) 0.104(3) Uani 1 1 d . . . . .
H75 H 0.5631 0.3450 0.3848 0.124 Uiso 1 1 calc R . . . .
C76 C 0.4428(9) 0.2363(6) 0.3784(3) 0.109(4) Uani 1 1 d . . . . .
H76 H 0.4794 0.2013 0.3736 0.131 Uiso 1 1 calc R . . . .
C77 C 0.3427(9) 0.2042(6) 0.3780(3) 0.115(3) Uani 1 1 d . . . . .
H77 H 0.3115 0.1472 0.3727 0.138 Uiso 1 1 calc R . . . .
C78 C 0.2828(7) 0.2530(5) 0.3853(2) 0.082(2) Uani 1 1 d . . . . .
C79 C 0.4948(6) 0.4662(5) 0.40599(19) 0.069(2) Uani 1 1 d . . . . .
H79 H 0.4474 0.4945 0.3976 0.083 Uiso 1 1 calc R . . . .
C80 C 0.5885(7) 0.5011(6) 0.3871(2) 0.105(3) Uani 1 1 d . . . . .
H80A H 0.6385 0.4773 0.3960 0.158 Uiso 1 1 calc GR . . . .
H80B H 0.6158 0.5598 0.3945 0.158 Uiso 1 1 calc GR . . . .
H80C H 0.5704 0.4881 0.3589 0.158 Uiso 1 1 calc GR . . . .
C81 C 0.5217(6) 0.4858(5) 0.4506(2) 0.087(2) Uani 1 1 d . . . . .
H81A H 0.4618 0.4630 0.4621 0.131 Uiso 1 1 calc GR . . . .
H81B H 0.5484 0.5445 0.4582 0.131 Uiso 1 1 calc GR . . . .
H81C H 0.5717 0.4621 0.4597 0.131 Uiso 1 1 calc GR . . . .
C82 C 0.1686(7) 0.2111(5) 0.3792(2) 0.092(3) Uani 1 1 d . . . . .
H82 H 0.1378 0.2520 0.3875 0.111 Uiso 1 1 calc R . . . .
C83 C 0.1354(10) 0.1392(6) 0.4027(3) 0.156(5) Uani 1 1 d . . . . .
H83A H 0.1694 0.1008 0.3965 0.234 Uiso 1 1 calc GR . . . .
H83B H 0.0633 0.1120 0.3959 0.234 Uiso 1 1 calc GR . . . .
H83C H 0.1528 0.1595 0.4305 0.234 Uiso 1 1 calc GR . . . .
C84 C 0.1302(7) 0.1798(5) 0.3347(2) 0.111(3) Uani 1 1 d . . . . .
H84A H 0.1401 0.2260 0.3205 0.167 Uiso 1 1 calc GR . . . .
H84B H 0.0592 0.1477 0.3308 0.167 Uiso 1 1 calc GR . . . .
H84C H 0.1675 0.1463 0.3253 0.167 Uiso 1 1 calc GR . . . .
C85 C 0.0229(5) 0.4547(4) 0.37893(17) 0.0577(17) Uani 1 1 d . . . . .
C86 C -0.0539(6) 0.3901(5) 0.3519(2) 0.076(2) Uani 1 1 d . . . . .
C87 C -0.1442(7) 0.4044(7) 0.3382(3) 0.113(3) Uani 1 1 d . . . . .
H87 H -0.1944 0.3638 0.3202 0.136 Uiso 1 1 calc R . . . .
C88 C -0.1611(7) 0.4762(7) 0.3502(3) 0.114(4) Uani 1 1 d . . . . .
H88 H -0.2217 0.4835 0.3405 0.137 Uiso 1 1 calc R . . . .
C89 C -0.0876(6) 0.5372(6) 0.3767(2) 0.086(2) Uani 1 1 d . . . . .
H89 H -0.0988 0.5858 0.3848 0.103 Uiso 1 1 calc R . . . .
C90 C 0.0032(5) 0.5268(4) 0.39149(18) 0.0613(18) Uani 1 1 d . . . . .
C91 C -0.0388(6) 0.3096(5) 0.3392(2) 0.088(3) Uani 1 1 d . . . . .
H91 H 0.0344 0.3193 0.3438 0.105 Uiso 1 1 calc R . . . .
C92 C -0.0789(6) 0.2749(5) 0.2956(2) 0.104(3) Uani 1 1 d . . . . .
H92A H -0.1514 0.2606 0.2908 0.156 Uiso 1 1 calc GR . . . .
H92B H -0.0613 0.2267 0.2892 0.156 Uiso 1 1 calc GR . . . .
H92C H -0.0491 0.3157 0.2796 0.156 Uiso 1 1 calc GR . . . .
C93 C -0.0880(7) 0.2457(5) 0.3642(2) 0.106(3) Uani 1 1 d . . . . .
H93A H -0.0541 0.2625 0.3911 0.159 Uiso 1 1 calc GR . . . .
H93B H -0.0830 0.1937 0.3544 0.159 Uiso 1 1 calc GR . . . .
H93C H -0.1583 0.2404 0.3630 0.159 Uiso 1 1 calc GR . . . .
C94 C 0.0798(5) 0.5958(4) 0.4210(2) 0.0670(19) Uani 1 1 d . . . . .
H94 H 0.1295 0.5737 0.4337 0.080 Uiso 1 1 calc R . . . .
C95 C 0.1355(7) 0.6637(5) 0.4002(3) 0.111(3) Uani 1 1 d . . . . .
H95A H 0.1597 0.6412 0.3784 0.166 Uiso 1 1 calc GR . . . .
H95B H 0.1921 0.7021 0.4182 0.166 Uiso 1 1 calc GR . . . .
H95C H 0.0907 0.6915 0.3904 0.166 Uiso 1 1 calc GR . . . .
C96 C 0.0319(6) 0.6270(5) 0.4531(2) 0.095(3) Uani 1 1 d . . . . .
H96A H -0.0116 0.6547 0.4420 0.142 Uiso 1 1 calc GR . . . .
H96B H 0.0842 0.6648 0.4730 0.142 Uiso 1 1 calc GR . . . .
H96C H -0.0073 0.5814 0.4647 0.142 Uiso 1 1 calc GR . . . .
C97 C 0.7173(4) 0.8459(3) 0.22770(19) 0.0496(15) Uani 1 1 d . . . . .
C98 C 0.7797(5) 0.8899(4) 0.2633(2) 0.0598(17) Uani 1 1 d . . . . .
C99 C 0.8723(6) 0.8772(5) 0.2740(2) 0.081(2) Uani 1 1 d . . . . .
H99 H 0.9151 0.9068 0.2971 0.097 Uiso 1 1 calc R . . . .
C100 C 0.9014(7) 0.8223(6) 0.2512(3) 0.091(3) Uani 1 1 d . . . . .
H100 H 0.9642 0.8164 0.2585 0.109 Uiso 1 1 calc R . . . .
C101 C 0.8379(6) 0.7757(5) 0.2177(3) 0.080(2) Uani 1 1 d . . . . .
H101 H 0.8563 0.7367 0.2028 0.097 Uiso 1 1 calc R . . . .
C102 C 0.7474(5) 0.7871(4) 0.2061(2) 0.0636(19) Uani 1 1 d . . . . .
C103 C 0.7456(5) 0.9454(4) 0.2914(2) 0.0649(18) Uani 1 1 d . . . . .
H103 H 0.6789 0.9447 0.2790 0.078 Uiso 1 1 calc R . . . .
C104 C 0.8161(8) 1.0344(5) 0.2990(3) 0.134(4) Uani 1 1 d . . . . .
H10A H 0.8829 1.0370 0.3104 0.201 Uiso 1 1 calc GR . . . .
H10B H 0.7909 1.0659 0.3170 0.201 Uiso 1 1 calc GR . . . .
H10C H 0.8192 1.0567 0.2746 0.201 Uiso 1 1 calc GR . . . .
C105 C 0.7319(7) 0.9092(6) 0.3301(2) 0.107(3) Uani 1 1 d . . . . .
H10D H 0.6868 0.8530 0.3244 0.160 Uiso 1 1 calc GR . . . .
H10E H 0.7036 0.9408 0.3466 0.160 Uiso 1 1 calc GR . . . .
H10F H 0.7966 0.9111 0.3435 0.160 Uiso 1 1 calc GR . . . .
C106 C 0.6784(6) 0.7341(4) 0.1683(3) 0.088(3) Uani 1 1 d . . . . .
H106 H 0.6086 0.7307 0.1707 0.105 Uiso 1 1 calc R . . . .
C107 C 0.6803(8) 0.6477(6) 0.1639(5) 0.230(9) Uani 1 1 d . . . . .
H10G H 0.7345 0.6451 0.1501 0.346 Uiso 1 1 calc GR . . . .
H10H H 0.6167 0.6110 0.1493 0.346 Uiso 1 1 calc GR . . . .
H10I H 0.6908 0.6317 0.1896 0.346 Uiso 1 1 calc GR . . . .
C108 C 0.7042(9) 0.7746(8) 0.1329(3) 0.199(8) Uani 1 1 d . . . . .
H10J H 0.7109 0.8317 0.1381 0.298 Uiso 1 1 calc GR . . . .
H10K H 0.6512 0.7479 0.1108 0.298 Uiso 1 1 calc GR . . . .
H10L H 0.7672 0.7702 0.1269 0.298 Uiso 1 1 calc GR . . . .
C109 C 0.3983(5) 0.9477(4) 0.2357(2) 0.0565(17) Uani 1 1 d . . . . .
C110 C 0.4345(5) 1.0181(4) 0.2651(2) 0.0670(19) Uani 1 1 d . . . . .
C111 C 0.3648(7) 1.0527(5) 0.2788(3) 0.088(2) Uani 1 1 d . . . . .
H111 H 0.3894 1.1014 0.2964 0.105 Uiso 1 1 calc R . . . .
C112 C 0.2628(7) 1.0169(6) 0.2669(3) 0.106(3) Uani 1 1 d . . . . .
H112 H 0.2180 1.0408 0.2762 0.127 Uiso 1 1 calc R . . . .
C113 C 0.2267(6) 0.9439(5) 0.2406(3) 0.091(3) Uani 1 1 d . . . . .
H113 H 0.1570 0.9175 0.2334 0.109 Uiso 1 1 calc R . . . .
C114 C 0.2921(5) 0.9094(4) 0.2247(2) 0.0662(19) Uani 1 1 d . . . . .
C115 C 0.5418(5) 1.0533(4) 0.2854(2) 0.074(2) Uani 1 1 d . . . . .
H115 H 0.5820 1.0277 0.2709 0.089 Uiso 1 1 calc R . . . .
C116 C 0.5477(6) 1.0297(5) 0.3271(2) 0.092(3) Uani 1 1 d . . . . .
H11D H 0.5114 1.0561 0.3424 0.137 Uiso 1 1 calc GR . . . .
H11E H 0.6175 1.0472 0.3395 0.137 Uiso 1 1 calc GR . . . .
H11F H 0.5179 0.9710 0.3257 0.137 Uiso 1 1 calc GR . . . .
C117 C 0.5917(7) 1.1480(5) 0.2884(3) 0.113(3) Uani 1 1 d . . . . .
H11G H 0.5901 1.1634 0.2624 0.170 Uiso 1 1 calc GR . . . .
H11H H 0.6609 1.1646 0.3014 0.170 Uiso 1 1 calc GR . . . .
H11I H 0.5550 1.1748 0.3033 0.170 Uiso 1 1 calc GR . . . .
C118 C 0.2459(5) 0.8302(4) 0.1956(2) 0.0676(19) Uani 1 1 d . . . . .
H118 H 0.3025 0.8163 0.1866 0.081 Uiso 1 1 calc R . . . .
C119 C 0.1823(15) 0.8403(8) 0.1598(4) 0.259(11) Uani 1 1 d . . . . .
H11J H 0.1398 0.8705 0.1676 0.389 Uiso 1 1 calc GR . . . .
H11K H 0.1405 0.7870 0.1460 0.389 Uiso 1 1 calc GR . . . .
H11L H 0.2256 0.8699 0.1428 0.389 Uiso 1 1 calc GR . . . .
C120 C 0.1882(11) 0.7611(7) 0.2130(4) 0.201(7) Uani 1 1 d . . . . .
H12D H 0.2238 0.7614 0.2386 0.302 Uiso 1 1 calc GR . . . .
H12E H 0.1793 0.7108 0.1964 0.302 Uiso 1 1 calc GR . . . .
H12F H 0.1229 0.7653 0.2155 0.302 Uiso 1 1 calc GR . . . .
C121 C 0.0352(7) 0.1216(5) 0.2278(2) 0.106(3) Uani 1 1 d . . . . .
H12G H -0.0049 0.0946 0.2463 0.158 Uiso 1 1 calc GR . . . .
H12H H 0.0258 0.1736 0.2254 0.158 Uiso 1 1 calc GR . . . .
H12I H 0.1056 0.1308 0.2368 0.158 Uiso 1 1 calc GR . . . .
C122 C 0.0032(6) -0.0092(5) 0.1925(2) 0.078(2) Uani 1 1 d . . . . .
H12J H -0.0379 -0.0323 0.2119 0.094 Uiso 1 1 calc R . . . .
H12K H 0.0719 -0.0079 0.2011 0.094 Uiso 1 1 calc R . . . .
C123 C -0.0372(6) -0.0619(5) 0.1545(2) 0.085(2) Uani 1 1 d . . . . .
H12L H -0.0379 -0.1172 0.1575 0.102 Uiso 1 1 calc R . . . .
H12M H -0.1068 -0.0648 0.1465 0.102 Uiso 1 1 calc R . . . .
C124 C -0.0113(7) -0.0875(5) 0.0896(3) 0.112(3) Uani 1 1 d . . . . .
H12N H -0.0149 -0.1419 0.0946 0.168 Uiso 1 1 calc GR . . . .
H12O H 0.0373 -0.0687 0.0723 0.168 Uiso 1 1 calc GR . . . .
H12P H -0.0769 -0.0889 0.0773 0.168 Uiso 1 1 calc GR . . . .
C125 C 0.3596(7) 0.1789(5) 0.1367(2) 0.086(2) Uani 1 1 d . . . . .
H125 H 0.3093 0.2032 0.1440 0.104 Uiso 1 1 calc R . . . .
C126 C 0.3283(11) 0.7133(8) 0.5255(4) 0.189(6) Uani 1 1 d . . . . .
H12Q H 0.3188 0.7456 0.5048 0.226 Uiso 1 1 calc R . . . .
H12R H 0.3998 0.7303 0.5366 0.226 Uiso 1 1 calc R . . . .
C127 C 0.2587(10) 0.7176(8) 0.5589(4) 0.165(2) Uani 1 1 d . U . . .
H12S H 0.2965 0.7617 0.5803 0.197 Uiso 1 1 calc R . . . .
H12T H 0.1986 0.7286 0.5477 0.197 Uiso 1 1 calc R . . . .
C128 C 0.2297(11) 0.6397(8) 0.5737(4) 0.178(2) Uani 1 1 d D U . . .
H12U H 0.1677 0.6291 0.5849 0.214 Uiso 1 1 calc R . . . .
H12V H 0.2834 0.6352 0.5929 0.214 Uiso 1 1 calc R . . . .
C129 C 0.2146(8) 0.5860(8) 0.5355(3) 0.139(4) Uani 1 1 d D . . . .
H12W H 0.2238 0.5344 0.5404 0.167 Uiso 1 1 calc R . . . .
H12X H 0.1461 0.5737 0.5217 0.167 Uiso 1 1 calc R . . . .
C130 C 0.5465(12) 0.7209(12) 0.4241(5) 0.252(7) Uani 1 1 d . . . . .
H13D H 0.5051 0.7433 0.4071 0.302 Uiso 1 1 calc R . . . .
H13E H 0.5523 0.6730 0.4089 0.302 Uiso 1 1 calc R . . . .
C131 C 0.6446(12) 0.7808(12) 0.4360(5) 0.252(7) Uani 1 1 d . . . . .
H13F H 0.6480 0.8320 0.4261 0.302 Uiso 1 1 calc R . . . .
H13G H 0.6959 0.7614 0.4264 0.302 Uiso 1 1 calc R . . . .
C132 C 0.6593(12) 0.7923(12) 0.4791(5) 0.263(11) Uani 1 1 d . . . . .
H13H H 0.6762 0.8500 0.4895 0.316 Uiso 1 1 calc R . . . .
H13I H 0.7138 0.7736 0.4897 0.316 Uiso 1 1 calc R . . . .
C133 C 0.5576(11) 0.7402(9) 0.4902(5) 0.176(5) Uani 1 1 d . . . . .
H13J H 0.5687 0.7035 0.5085 0.211 Uiso 1 1 calc R . . . .
H13K H 0.5256 0.7757 0.5026 0.211 Uiso 1 1 calc R . . . .
C134 C 0.5792(7) 1.0243(5) 0.0770(3) 0.101(3) Uani 1 1 d . . . . .
H13L H 0.6173 1.0617 0.1007 0.121 Uiso 1 1 calc R . . . .
H13M H 0.5119 1.0285 0.0723 0.121 Uiso 1 1 calc R . . . .
C135 C 0.6325(7) 1.0456(5) 0.0424(2) 0.093(3) Uani 1 1 d . . . . .
H13N H 0.5890 1.0583 0.0218 0.111 Uiso 1 1 calc R . . . .
H13O H 0.6944 1.0929 0.0503 0.111 Uiso 1 1 calc R . . . .
C136 C 0.6559(7) 0.9726(6) 0.0285(3) 0.106(3) Uani 1 1 d . . . . .
H13P H 0.6106 0.9429 0.0044 0.127 Uiso 1 1 calc R . . . .
H13Q H 0.7255 0.9876 0.0237 0.127 Uiso 1 1 calc R . . . .
C137 C 0.6411(9) 0.9231(7) 0.0602(3) 0.127(4) Uani 1 1 d . . . . .
H13R H 0.6151 0.8651 0.0495 0.152 Uiso 1 1 calc R . . . .
H13S H 0.7053 0.9343 0.0774 0.152 Uiso 1 1 calc R . . . .
C138 C 0.2828(10) 0.8954(8) 0.0666(4) 0.185(6) Uani 1 1 d . . . . .
H13T H 0.3399 0.9407 0.0626 0.278 Uiso 1 1 calc GR . . . .
H13U H 0.2577 0.9107 0.0897 0.278 Uiso 1 1 calc GR . . . .
H13V H 0.2301 0.8817 0.0440 0.278 Uiso 1 1 calc GR . . . .
C139 C 0.3352(7) 0.7894(6) 0.0356(3) 0.100(3) Uani 1 1 d . . . . .
H13W H 0.3993 0.8247 0.0297 0.120 Uiso 1 1 calc R . . . .
H13X H 0.2820 0.7850 0.0139 0.120 Uiso 1 1 calc R . . . .
C140 C 0.3403(6) 0.7071(5) 0.0402(2) 0.082(2) Uani 1 1 d . . . . .
H14C H 0.2776 0.6729 0.0476 0.099 Uiso 1 1 calc R . . . .
H14D H 0.3489 0.6808 0.0154 0.099 Uiso 1 1 calc R . . . .
C141 C 0.4330(7) 0.6384(6) 0.0713(3) 0.099(3) Uani 1 1 d . . . . .
H14E H 0.3703 0.5998 0.0757 0.149 Uiso 1 1 calc GR . . . .
H14F H 0.4862 0.6429 0.0925 0.149 Uiso 1 1 calc GR . . . .
H14G H 0.4498 0.6197 0.0468 0.149 Uiso 1 1 calc GR . . . .
C19A C 0.644(2) 0.4279(16) 0.2567(8) 0.132(2) Uani 0.453(11) 1 d . U P A 2
C20A C 0.607(3) 0.412(2) 0.2786(10) 0.1643(16) Uani 0.453(11) 1 d . U P A 2
C21A C 0.414(3) 0.328(3) 0.2619(14) 0.1643(16) Uani 0.453(11) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Mg1 3.196(5) . ?
K1 O1 2.648(6) . ?
K1 O2 2.674(7) . ?
K1 N1 2.982(6) . ?
K1 N2 2.885(6) . ?
K1 N8 2.925(6) . ?
K1 C1 2.926(7) . ?
K1 C2 2.893(7) . ?
K1 C60 3.507(12) . ?
K1 C122 3.423(8) . ?
K1 C123 3.460(9) . ?
K2 Mg2 3.290(5) . ?
K2 O3 2.646(7) . ?
K2 O4 2.773(9) . ?
K2 N3 2.909(7) . ?
K2 N4 3.191(7) . ?
K2 N10 2.959(7) . ?
K2 C5 2.967(8) . ?
K2 C6 3.081(8) . ?
K2 C81 3.396(11) . ?
K3 Mg3 3.384(6) . ?
K3 O5 2.766(6) . ?
K3 O6 2.887(8) . ?
K3 O7 2.819(7) . ?
K3 N5 3.167(7) . ?
K3 N6 3.102(7) . ?
K3 N12 3.030(6) . ?
K3 C9 3.007(7) . ?
K3 C10 2.974(7) . ?
Mg1 N1 2.029(5) . ?
Mg1 N2 2.030(6) . ?
Mg1 N8 2.080(6) . ?
Mg1 N11 2.017(6) . ?
Mg1 C1 2.847(7) . ?
Mg1 C2 2.838(6) . ?
Mg2 N3 2.036(6) . ?
Mg2 N4 2.005(6) . ?
Mg2 N7 2.035(6) . ?
Mg2 N10 2.094(7) . ?
Mg2 C5 2.815(7) . ?
Mg2 C6 2.813(7) . ?
Mg3 N5 2.017(6) . ?
Mg3 N6 2.007(6) . ?
Mg3 N9 2.008(6) . ?
Mg3 N12 2.103(6) . ?
Mg3 C9 2.790(7) . ?
Mg3 C10 2.800(7) . ?
O1 C121 1.416(8) . ?
O1 C122 1.399(9) . ?
O2 C123 1.384(8) . ?
O2 C124 1.394(8) . ?
O3 C126 1.419(13) . ?
O3 C129 1.417(11) . ?
O4 C130 1.406(16) . ?
O4 C133 1.348(14) . ?
O5 C134 1.417(10) . ?
O5 C137 1.387(10) . ?
O6 C138 1.458(12) . ?
O6 C139 1.439(10) . ?
O7 C140 1.401(9) . ?
O7 C141 1.387(10) . ?
N1 C1 1.437(7) . ?
N1 C49 1.411(8) . ?
N2 C2 1.428(7) . ?
N2 C61 1.413(8) . ?
N3 C5 1.428(8) . ?
N3 C73 1.386(8) . ?
N4 C6 1.408(8) . ?
N4 C85 1.412(8) . ?
N5 C9 1.421(7) . ?
N5 C97 1.409(8) . ?
N6 C10 1.428(7) . ?
N6 C109 1.418(8) . ?
N7 H7 0.8600 . ?
N7 C18 1.314(7) . ?
N8 C24 1.162(7) . ?
N9 H9 0.8600 . ?
N9 C42 1.334(7) . ?
N10 C48 1.158(8) . ?
N11 H11 0.8600 . ?
N11 C30 1.337(7) . ?
N12 C36 1.164(7) . ?
C1 C2 1.340(8) . ?
C1 C3 1.521(8) . ?
C2 C4 1.522(8) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.347(9) . ?
C5 C7 1.525(9) . ?
C6 C8 1.511(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.355(8) . ?
C9 C11 1.531(8) . ?
C10 C12 1.519(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C14 1.532(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.499(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.512(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.519(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.483(9) . ?
C18 C23 1.403(9) . ?
C19 C20 1.586(17) . ?
C19 C21 1.08(3) . ?
C20 C21 1.556(10) . ?
C21 C22 1.547(10) . ?
C22 C23 1.520(10) . ?
C22 C21A 1.28(4) . ?
C23 C24 1.377(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C26 1.710(15) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.612(16) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.415(13) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.531(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.492(8) . ?
C30 C35 1.389(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C32 1.506(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.513(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.534(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.512(9) . ?
C35 C36 1.393(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 C38 1.521(13) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.538(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.477(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.523(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.509(8) . ?
C42 C47 1.390(8) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C44 1.536(14) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.525(11) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.521(11) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.519(9) . ?
C47 C48 1.394(9) . ?
C49 C50 1.412(8) . ?
C49 C54 1.386(9) . ?
C50 C51 1.407(10) . ?
C50 C55 1.513(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.343(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.372(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.418(10) . ?
C54 C125 1.522(10) . ?
C55 H55 0.9800 . ?
C55 C56 1.527(13) . ?
C55 C57 1.539(14) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 C125 1.516(12) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C60 C125 1.499(11) . ?
C61 C62 1.405(9) . ?
C61 C66 1.402(8) . ?
C62 C63 1.407(9) . ?
C62 C67 1.510(9) . ?
C63 H63 0.9300 . ?
C63 C64 1.357(11) . ?
C64 H64 0.9300 . ?
C64 C65 1.356(11) . ?
C65 H65 0.9300 . ?
C65 C66 1.395(11) . ?
C66 C70 1.486(10) . ?
C67 H67 0.9800 . ?
C67 C68 1.523(9) . ?
C67 C69 1.518(10) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70 0.9800 . ?
C70 C71 1.516(10) . ?
C70 C72 1.522(11) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.411(10) . ?
C73 C78 1.445(10) . ?
C74 C75 1.405(10) . ?
C74 C79 1.521(10) . ?
C75 H75 0.9300 . ?
C75 C76 1.419(13) . ?
C76 H76 0.9300 . ?
C76 C77 1.337(13) . ?
C77 H77 0.9300 . ?
C77 C78 1.401(12) . ?
C78 C82 1.514(12) . ?
C79 H79 0.9800 . ?
C79 C80 1.516(10) . ?
C79 C81 1.515(9) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82 0.9800 . ?
C82 C83 1.527(12) . ?
C82 C84 1.543(10) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C86 1.435(9) . ?
C85 C90 1.406(9) . ?
C86 C87 1.411(12) . ?
C86 C91 1.510(11) . ?
C87 H87 0.9300 . ?
C87 C88 1.375(13) . ?
C88 H88 0.9300 . ?
C88 C89 1.379(11) . ?
C89 H89 0.9300 . ?
C89 C90 1.392(10) . ?
C90 C94 1.514(9) . ?
C91 H91 0.9800 . ?
C91 C92 1.528(10) . ?
C91 C93 1.508(11) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94 0.9800 . ?
C94 C95 1.487(10) . ?
C94 C96 1.510(9) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 C98 1.409(9) . ?
C97 C102 1.409(9) . ?
C98 C99 1.405(10) . ?
C98 C103 1.525(9) . ?
C99 H99 0.9300 . ?
C99 C100 1.370(11) . ?
C100 H100 0.9300 . ?
C100 C101 1.375(11) . ?
C101 H101 0.9300 . ?
C101 C102 1.370(10) . ?
C102 C106 1.539(10) . ?
C103 H103 0.9800 . ?
C103 C104 1.517(10) . ?
C103 C105 1.533(10) . ?
C104 H10A 0.9600 . ?
C104 H10B 0.9600 . ?
C104 H10C 0.9600 . ?
C105 H10D 0.9600 . ?
C105 H10E 0.9600 . ?
C105 H10F 0.9600 . ?
C106 H106 0.9800 . ?
C106 C107 1.499(12) . ?
C106 C108 1.489(13) . ?
C107 H10G 0.9600 . ?
C107 H10H 0.9600 . ?
C107 H10I 0.9600 . ?
C108 H10J 0.9600 . ?
C108 H10K 0.9600 . ?
C108 H10L 0.9600 . ?
C109 C110 1.418(9) . ?
C109 C114 1.413(9) . ?
C110 C111 1.409(10) . ?
C110 C115 1.487(10) . ?
C111 H111 0.9300 . ?
C111 C112 1.361(11) . ?
C112 H112 0.9300 . ?
C112 C113 1.390(11) . ?
C113 H113 0.9300 . ?
C113 C114 1.387(9) . ?
C114 C118 1.521(9) . ?
C115 H115 0.9800 . ?
C115 C116 1.531(10) . ?
C115 C117 1.549(10) . ?
C116 H11D 0.9600 . ?
C116 H11E 0.9600 . ?
C116 H11F 0.9600 . ?
C117 H11G 0.9600 . ?
C117 H11H 0.9600 . ?
C117 H11I 0.9600 . ?
C118 H118 0.9800 . ?
C118 C119 1.493(13) . ?
C118 C120 1.440(12) . ?
C119 H11J 0.9600 . ?
C119 H11K 0.9600 . ?
C119 H11L 0.9600 . ?
C120 H12D 0.9600 . ?
C120 H12E 0.9600 . ?
C120 H12F 0.9600 . ?
C121 H12G 0.9600 . ?
C121 H12H 0.9600 . ?
C121 H12I 0.9600 . ?
C122 H12J 0.9700 . ?
C122 H12K 0.9700 . ?
C122 C123 1.457(10) . ?
C123 H12L 0.9700 . ?
C123 H12M 0.9700 . ?
C124 H12N 0.9600 . ?
C124 H12O 0.9600 . ?
C124 H12P 0.9600 . ?
C125 H125 0.9800 . ?
C126 H12Q 0.9700 . ?
C126 H12R 0.9700 . ?
C126 C127 1.613(15) . ?
C127 H12S 0.9700 . ?
C127 H12T 0.9700 . ?
C127 C128 1.439(16) . ?
C128 H12U 0.9700 . ?
C128 H12V 0.9700 . ?
C128 C129 1.488(9) . ?
C129 H12W 0.9700 . ?
C129 H12X 0.9700 . ?
C130 H13D 0.9700 . ?
C130 H13E 0.9700 . ?
C130 C131 1.417(17) . ?
C131 H13F 0.9700 . ?
C131 H13G 0.9700 . ?
C131 C132 1.461(19) . ?
C132 H13H 0.9700 . ?
C132 H13I 0.9700 . ?
C132 C133 1.542(17) . ?
C133 H13J 0.9700 . ?
C133 H13K 0.9700 . ?
C134 H13L 0.9700 . ?
C134 H13M 0.9700 . ?
C134 C135 1.499(10) . ?
C135 H13N 0.9700 . ?
C135 H13O 0.9700 . ?
C135 C136 1.461(11) . ?
C136 H13P 0.9700 . ?
C136 H13Q 0.9700 . ?
C136 C137 1.443(12) . ?
C137 H13R 0.9700 . ?
C137 H13S 0.9700 . ?
C138 H13T 0.9600 . ?
C138 H13U 0.9600 . ?
C138 H13V 0.9600 . ?
C139 H13W 0.9700 . ?
C139 H13X 0.9700 . ?
C139 C140 1.473(11) . ?
C140 H14C 0.9700 . ?
C140 H14D 0.9700 . ?
C141 H14E 0.9600 . ?
C141 H14F 0.9600 . ?
C141 H14G 0.9600 . ?
C19A C20A 0.99(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
Mg1 K1 C60 92.50(19) . . ?
Mg1 K1 C122 150.92(15) . . ?
Mg1 K1 C123 174.57(15) . . ?
O1 K1 Mg1 131.54(13) . . ?
O1 K1 O2 64.27(16) . . ?
O1 K1 N1 161.17(15) . . ?
O1 K1 N2 130.84(18) . . ?
O1 K1 N8 95.50(18) . . ?
O1 K1 C1 170.70(17) . . ?
O1 K1 C2 147.6(2) . . ?
O1 K1 C60 106.3(2) . . ?
O1 K1 C122 22.31(16) . . ?
O1 K1 C123 43.13(17) . . ?
O2 K1 Mg1 163.84(12) . . ?
O2 K1 N1 125.87(15) . . ?
O2 K1 N2 137.75(17) . . ?
O2 K1 N8 150.79(17) . . ?
O2 K1 C1 109.58(16) . . ?
O2 K1 C2 114.38(17) . . ?
O2 K1 C60 77.7(2) . . ?
O2 K1 C122 43.60(18) . . ?
O2 K1 C123 21.59(16) . . ?
N1 K1 Mg1 38.15(9) . . ?
N1 K1 C60 65.1(2) . . ?
N1 K1 C122 155.86(18) . . ?
N1 K1 C123 147.14(17) . . ?
N2 K1 Mg1 38.58(12) . . ?
N2 K1 N1 55.08(17) . . ?
N2 K1 N8 71.31(18) . . ?
N2 K1 C1 48.50(16) . . ?
N2 K1 C2 28.61(14) . . ?
N2 K1 C60 120.13(18) . . ?
N2 K1 C122 149.02(19) . . ?
N2 K1 C123 141.7(2) . . ?
N8 K1 Mg1 39.42(13) . . ?
N8 K1 N1 68.52(16) . . ?
N8 K1 C1 92.72(17) . . ?
N8 K1 C60 89.2(2) . . ?
N8 K1 C122 111.8(2) . . ?
N8 K1 C123 136.3(2) . . ?
C1 K1 Mg1 55.22(12) . . ?
C1 K1 N1 28.13(14) . . ?
C1 K1 C60 78.1(2) . . ?
C1 K1 C122 153.07(18) . . ?
C1 K1 C123 129.90(18) . . ?
C2 K1 Mg1 55.29(12) . . ?
C2 K1 N1 47.83(17) . . ?
C2 K1 N8 94.07(18) . . ?
C2 K1 C1 26.63(17) . . ?
C2 K1 C60 104.8(2) . . ?
C2 K1 C122 150.08(19) . . ?
C2 K1 C123 128.00(19) . . ?
C122 K1 C60 90.9(2) . . ?
C122 K1 C123 24.44(17) . . ?
C123 K1 C60 90.6(2) . . ?
Mg2 K2 C81 89.58(15) . . ?
O3 K2 Mg2 146.12(19) . . ?
O3 K2 O4 85.8(3) . . ?
O3 K2 N3 139.8(2) . . ?
O3 K2 N4 110.6(2) . . ?
O3 K2 N10 140.9(2) . . ?
O3 K2 C5 112.3(2) . . ?
O3 K2 C6 100.5(2) . . ?
O3 K2 C81 120.3(2) . . ?
O4 K2 Mg2 120.1(2) . . ?
O4 K2 N3 129.2(2) . . ?
O4 K2 N4 146.8(2) . . ?
O4 K2 N10 84.0(2) . . ?
O4 K2 C5 154.3(2) . . ?
O4 K2 C6 172.1(2) . . ?
O4 K2 C81 74.3(3) . . ?
N3 K2 Mg2 37.72(11) . . ?
N3 K2 N4 52.72(16) . . ?
N3 K2 N10 71.08(17) . . ?
N3 K2 C5 28.11(16) . . ?
N3 K2 C6 47.08(19) . . ?
N3 K2 C81 64.00(19) . . ?
N4 K2 Mg2 36.00(10) . . ?
N4 K2 C81 116.6(2) . . ?
N10 K2 Mg2 38.70(14) . . ?
N10 K2 N4 64.96(16) . . ?
N10 K2 C5 91.69(17) . . ?
N10 K2 C6 88.10(17) . . ?
N10 K2 C81 92.80(17) . . ?
C5 K2 Mg2 53.17(13) . . ?
C5 K2 N4 45.03(17) . . ?
C5 K2 C6 25.66(18) . . ?
C5 K2 C81 80.6(2) . . ?
C6 K2 Mg2 52.27(12) . . ?
C6 K2 N4 25.88(15) . . ?
C6 K2 C81 106.2(3) . . ?
O5 K3 Mg3 146.45(15) . . ?
O5 K3 O6 76.6(2) . . ?
O5 K3 O7 85.0(2) . . ?
O5 K3 N5 113.7(2) . . ?
O5 K3 N6 123.07(19) . . ?
O5 K3 N12 167.37(18) . . ?
O5 K3 C9 95.1(2) . . ?
O5 K3 C10 98.9(2) . . ?
O6 K3 Mg3 132.23(17) . . ?
O6 K3 N5 167.44(17) . . ?
O6 K3 N6 116.9(2) . . ?
O6 K3 N12 106.5(2) . . ?
O6 K3 C9 152.1(2) . . ?
O6 K3 C10 127.7(2) . . ?
O7 K3 Mg3 122.72(17) . . ?
O7 K3 O6 58.6(2) . . ?
O7 K3 N5 127.28(18) . . ?
O7 K3 N6 151.09(16) . . ?
O7 K3 N12 86.4(2) . . ?
O7 K3 C9 148.35(19) . . ?
O7 K3 C10 173.18(18) . . ?
N5 K3 Mg3 35.67(12) . . ?
N6 K3 Mg3 35.71(12) . . ?
N6 K3 N5 52.00(16) . . ?
N12 K3 Mg3 37.78(11) . . ?
N12 K3 N5 65.07(16) . . ?
N12 K3 N6 66.97(17) . . ?
C9 K3 Mg3 51.35(14) . . ?
C9 K3 N5 26.44(14) . . ?
C9 K3 N6 46.08(18) . . ?
C9 K3 N12 87.43(19) . . ?
C10 K3 Mg3 51.78(16) . . ?
C10 K3 N5 45.98(17) . . ?
C10 K3 N6 27.09(14) . . ?
C10 K3 N12 88.8(2) . . ?
C10 K3 C9 26.19(16) . . ?
N1 Mg1 K1 65.22(18) . . ?
N1 Mg1 N2 83.9(2) . . ?
N1 Mg1 N8 108.1(2) . . ?
N1 Mg1 C1 28.44(19) . . ?
N1 Mg1 C2 55.7(2) . . ?
N2 Mg1 K1 62.41(15) . . ?
N2 Mg1 N8 111.0(2) . . ?
N2 Mg1 C1 55.61(19) . . ?
N2 Mg1 C2 28.40(18) . . ?
N8 Mg1 K1 63.26(14) . . ?
N8 Mg1 C1 117.6(2) . . ?
N8 Mg1 C2 119.1(2) . . ?
N11 Mg1 K1 156.29(17) . . ?
N11 Mg1 N1 138.4(2) . . ?
N11 Mg1 N2 110.6(2) . . ?
N11 Mg1 N8 102.6(2) . . ?
N11 Mg1 C1 139.8(2) . . ?
N11 Mg1 C2 128.3(2) . . ?
C1 Mg1 K1 57.57(16) . . ?
C2 Mg1 K1 56.94(16) . . ?
C2 Mg1 C1 27.27(17) . . ?
N3 Mg2 K2 60.93(19) . . ?
N3 Mg2 N10 111.4(3) . . ?
N3 Mg2 C5 28.9(2) . . ?
N3 Mg2 C6 56.6(2) . . ?
N4 Mg2 K2 69.33(19) . . ?
N4 Mg2 N3 84.6(3) . . ?
N4 Mg2 N7 140.1(2) . . ?
N4 Mg2 N10 107.6(2) . . ?
N4 Mg2 C5 55.8(2) . . ?
N4 Mg2 C6 28.1(2) . . ?
N7 Mg2 K2 148.9(2) . . ?
N7 Mg2 N3 104.5(3) . . ?
N7 Mg2 N10 104.9(2) . . ?
N7 Mg2 C5 123.4(3) . . ?
N7 Mg2 C6 137.8(2) . . ?
N10 Mg2 K2 62.09(17) . . ?
N10 Mg2 C5 119.3(2) . . ?
N10 Mg2 C6 117.0(2) . . ?
C5 Mg2 K2 57.52(18) . . ?
C6 Mg2 K2 60.04(17) . . ?
C6 Mg2 C5 27.71(19) . . ?
N5 Mg3 K3 66.29(17) . . ?
N5 Mg3 N12 108.0(2) . . ?
N5 Mg3 C9 29.11(18) . . ?
N5 Mg3 C10 57.16(19) . . ?
N6 Mg3 K3 64.46(15) . . ?
N6 Mg3 N5 86.2(2) . . ?
N6 Mg3 N12 110.8(2) . . ?
N6 Mg3 C9 57.1(2) . . ?
N6 Mg3 C10 29.0(2) . . ?
N9 Mg3 K3 162.94(19) . . ?
N9 Mg3 N5 130.6(2) . . ?
N9 Mg3 N6 109.9(2) . . ?
N9 Mg3 N12 108.7(2) . . ?
N9 Mg3 C9 134.9(2) . . ?
N9 Mg3 C10 126.6(2) . . ?
N12 Mg3 K3 61.97(18) . . ?
N12 Mg3 C9 116.3(2) . . ?
N12 Mg3 C10 117.2(2) . . ?
C9 Mg3 K3 57.34(14) . . ?
C9 Mg3 C10 28.06(17) . . ?
C10 Mg3 K3 56.54(14) . . ?
C121 O1 K1 119.0(4) . . ?
C122 O1 K1 111.8(4) . . ?
C122 O1 C121 112.8(6) . . ?
C123 O2 K1 113.1(4) . . ?
C123 O2 C124 114.3(6) . . ?
C124 O2 K1 123.1(5) . . ?
C126 O3 K2 122.5(7) . . ?
C126 O3 C129 112.2(8) . . ?
C129 O3 K2 125.1(6) . . ?
C130 O4 K2 121.0(8) . . ?
C133 O4 K2 128.5(8) . . ?
C133 O4 C130 109.6(11) . . ?
C134 O5 K3 130.0(5) . . ?
C137 O5 K3 121.5(6) . . ?
C137 O5 C134 107.1(7) . . ?
C138 O6 K3 118.3(6) . . ?
C139 O6 K3 108.3(5) . . ?
C139 O6 C138 111.9(9) . . ?
C140 O7 K3 119.8(5) . . ?
C141 O7 K3 124.6(5) . . ?
C141 O7 C140 109.3(6) . . ?
Mg1 N1 K1 76.64(19) . . ?
C1 N1 K1 73.8(3) . . ?
C1 N1 Mg1 109.3(4) . . ?
C49 N1 K1 135.0(4) . . ?
C49 N1 Mg1 129.7(4) . . ?
C49 N1 C1 116.3(5) . . ?
Mg1 N2 K1 79.00(19) . . ?
C2 N2 K1 76.0(3) . . ?
C2 N2 Mg1 109.0(4) . . ?
C61 N2 K1 139.5(4) . . ?
C61 N2 Mg1 123.1(4) . . ?
C61 N2 C2 118.7(5) . . ?
Mg2 N3 K2 81.3(2) . . ?
C5 N3 K2 78.2(3) . . ?
C5 N3 Mg2 107.4(5) . . ?
C73 N3 K2 138.1(4) . . ?
C73 N3 Mg2 121.3(4) . . ?
C73 N3 C5 119.9(6) . . ?
Mg2 N4 K2 74.7(2) . . ?
C6 N4 K2 72.7(3) . . ?
C6 N4 Mg2 109.7(4) . . ?
C6 N4 C85 118.8(5) . . ?
C85 N4 K2 135.3(4) . . ?
C85 N4 Mg2 128.2(4) . . ?
Mg3 N5 K3 78.0(2) . . ?
C9 N5 K3 70.5(3) . . ?
C9 N5 Mg3 107.2(4) . . ?
C97 N5 K3 139.3(4) . . ?
C97 N5 Mg3 128.7(4) . . ?
C97 N5 C9 117.2(5) . . ?
Mg3 N6 K3 79.83(18) . . ?
C10 N6 K3 71.4(3) . . ?
C10 N6 Mg3 108.0(4) . . ?
C109 N6 K3 137.0(4) . . ?
C109 N6 Mg3 127.8(4) . . ?
C109 N6 C10 117.5(5) . . ?
Mg2 N7 H7 107.6 . . ?
C18 N7 Mg2 144.8(5) . . ?
C18 N7 H7 107.6 . . ?
Mg1 N8 K1 77.32(17) . . ?
C24 N8 K1 122.6(4) . . ?
C24 N8 Mg1 160.1(4) . . ?
Mg3 N9 H9 111.5 . . ?
C42 N9 Mg3 137.0(4) . . ?
C42 N9 H9 111.5 . . ?
Mg2 N10 K2 79.22(18) . . ?
C48 N10 K2 125.7(5) . . ?
C48 N10 Mg2 152.1(5) . . ?
Mg1 N11 H11 112.2 . . ?
C30 N11 Mg1 135.6(5) . . ?
C30 N11 H11 112.2 . . ?
Mg3 N12 K3 80.2(2) . . ?
C36 N12 K3 112.7(5) . . ?
C36 N12 Mg3 164.4(5) . . ?
Mg1 C1 K1 67.21(16) . . ?
N1 C1 K1 78.1(3) . . ?
N1 C1 Mg1 42.3(2) . . ?
N1 C1 C3 117.7(5) . . ?
C2 C1 K1 75.3(3) . . ?
C2 C1 Mg1 76.0(3) . . ?
C2 C1 N1 118.2(5) . . ?
C2 C1 C3 123.8(5) . . ?
C3 C1 K1 110.7(4) . . ?
C3 C1 Mg1 159.7(4) . . ?
Mg1 C2 K1 67.77(17) . . ?
N2 C2 K1 75.4(3) . . ?
N2 C2 Mg1 42.6(3) . . ?
N2 C2 C4 116.7(5) . . ?
C1 C2 K1 78.0(4) . . ?
C1 C2 Mg1 76.8(3) . . ?
C1 C2 N2 119.1(5) . . ?
C1 C2 C4 123.1(5) . . ?
C4 C2 K1 106.7(4) . . ?
C4 C2 Mg1 158.9(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 . . ?
Mg2 C5 K2 69.30(17) . . ?
N3 C5 K2 73.7(3) . . ?
N3 C5 Mg2 43.6(3) . . ?
N3 C5 C7 116.5(7) . . ?
C6 C5 K2 81.9(4) . . ?
C6 C5 Mg2 76.1(4) . . ?
C6 C5 N3 119.5(6) . . ?
C6 C5 C7 123.4(6) . . ?
C7 C5 K2 106.6(4) . . ?
C7 C5 Mg2 160.1(5) . . ?
Mg2 C6 K2 67.68(17) . . ?
N4 C6 K2 81.4(3) . . ?
N4 C6 Mg2 42.1(3) . . ?
N4 C6 C8 119.4(7) . . ?
C5 C6 K2 72.4(4) . . ?
C5 C6 Mg2 76.2(4) . . ?
C5 C6 N4 118.4(6) . . ?
C5 C6 C8 122.2(6) . . ?
C8 C6 K2 113.5(4) . . ?
C8 C6 Mg2 161.5(5) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Mg3 C9 K3 71.31(18) . . ?
N5 C9 K3 83.1(3) . . ?
N5 C9 Mg3 43.7(3) . . ?
N5 C9 C11 118.1(5) . . ?
C10 C9 K3 75.5(4) . . ?
C10 C9 Mg3 76.4(4) . . ?
C10 C9 N5 120.1(5) . . ?
C10 C9 C11 121.5(5) . . ?
C11 C9 K3 106.2(4) . . ?
C11 C9 Mg3 161.3(4) . . ?
Mg3 C10 K3 71.68(18) . . ?
N6 C10 K3 81.5(3) . . ?
N6 C10 Mg3 43.0(3) . . ?
N6 C10 C12 117.4(6) . . ?
C9 C10 K3 78.3(4) . . ?
C9 C10 Mg3 75.5(4) . . ?
C9 C10 N6 118.5(5) . . ?
C9 C10 C12 122.8(6) . . ?
C12 C10 K3 99.0(4) . . ?
C12 C10 Mg3 158.2(5) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C13 114.4(7) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C14 C15 C16 113.5(6) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
C15 C16 C17 114.1(5) . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C16 C17 H17A 107.7 . . ?
C16 C17 H17B 107.7 . . ?
H17A C17 H17B 107.1 . . ?
C18 C17 C16 118.3(5) . . ?
C18 C17 H17A 107.7 . . ?
C18 C17 H17B 107.7 . . ?
N7 C18 C17 117.8(5) . . ?
N7 C18 C23 123.6(6) . . ?
C23 C18 C17 118.5(6) . . ?
C21 C19 C20 68.3(11) . . ?
C21 C20 C19 40.4(13) . . ?
C19 C21 C20 71.3(12) . . ?
C19 C21 C22 120(2) . . ?
C22 C21 C20 168(3) . . ?
C23 C22 C21 118.8(14) . . ?
C21A C22 C23 103.0(19) . . ?
C18 C23 C22 123.7(6) . . ?
C24 C23 C18 120.1(6) . . ?
C24 C23 C22 116.2(6) . . ?
N8 C24 C23 177.5(7) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
C25 C26 H26A 111.8 . . ?
C25 C26 H26B 111.8 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 C25 99.8(10) . . ?
C27 C26 H26A 111.8 . . ?
C27 C26 H26B 111.8 . . ?
C26 C27 H27A 110.7 . . ?
C26 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 C26 105.3(10) . . ?
C28 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 C29 110.8(8) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 C28 113.6(5) . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
N11 C30 C29 116.2(5) . . ?
N11 C30 C35 123.2(6) . . ?
C35 C30 C29 120.5(5) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C31 C32 C33 113.2(7) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
C32 C33 C34 112.4(6) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C33 C34 H34A 108.5 . . ?
C33 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C35 C34 C33 115.1(5) . . ?
C35 C34 H34A 108.5 . . ?
C35 C34 H34B 108.5 . . ?
C30 C35 C34 122.9(5) . . ?
C30 C35 C36 120.3(6) . . ?
C36 C35 C34 116.8(5) . . ?
N12 C36 C35 176.9(7) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
C37 C38 C39 112.8(8) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C38 C39 H39A 108.7 . . ?
C38 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 C38 114.1(7) . . ?
C40 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
C39 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
C39 C40 C41 112.8(6) . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
C40 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 C40 114.0(6) . . ?
C42 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
N9 C42 C41 115.8(5) . . ?
N9 C42 C47 123.0(6) . . ?
C47 C42 C41 121.1(6) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C43 C44 H44A 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 C43 113.1(10) . . ?
C45 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C44 C45 H45A 108.6 . . ?
C44 C45 H45B 108.6 . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 C44 114.8(8) . . ?
C46 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
C45 C46 H46A 108.3 . . ?
C45 C46 H46B 108.3 . . ?
H46A C46 H46B 107.4 . . ?
C47 C46 C45 115.9(7) . . ?
C47 C46 H46A 108.3 . . ?
C47 C46 H46B 108.3 . . ?
C42 C47 C46 123.5(6) . . ?
C42 C47 C48 119.2(6) . . ?
C48 C47 C46 117.1(6) . . ?
N10 C48 C47 179.3(8) . . ?
N1 C49 C50 121.3(6) . . ?
C54 C49 N1 120.0(6) . . ?
C54 C49 C50 118.6(6) . . ?
C49 C50 C55 121.7(6) . . ?
C51 C50 C49 118.7(7) . . ?
C51 C50 C55 119.5(7) . . ?
C50 C51 H51 118.7 . . ?
C52 C51 C50 122.6(7) . . ?
C52 C51 H51 118.7 . . ?
C51 C52 H52 120.5 . . ?
C51 C52 C53 119.1(7) . . ?
C53 C52 H52 120.5 . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C54 120.9(7) . . ?
C54 C53 H53 119.5 . . ?
C49 C54 C53 119.7(7) . . ?
C49 C54 C125 121.6(6) . . ?
C53 C54 C125 118.6(7) . . ?
C50 C55 H55 108.4 . . ?
C50 C55 C56 112.6(8) . . ?
C50 C55 C57 109.2(9) . . ?
C56 C55 H55 108.4 . . ?
C56 C55 C57 109.8(7) . . ?
C57 C55 H55 108.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C125 C59 H59A 109.5 . . ?
C125 C59 H59B 109.5 . . ?
C125 C59 H59C 109.5 . . ?
K1 C60 H60A 49.0 . . ?
K1 C60 H60B 79.8 . . ?
K1 C60 H60C 158.2 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C125 C60 K1 84.5(5) . . ?
C125 C60 H60A 109.5 . . ?
C125 C60 H60B 109.5 . . ?
C125 C60 H60C 109.5 . . ?
C62 C61 N2 122.4(5) . . ?
C66 C61 N2 117.9(6) . . ?
C66 C61 C62 119.6(6) . . ?
C61 C62 C63 119.6(6) . . ?
C61 C62 C67 122.4(6) . . ?
C63 C62 C67 117.9(6) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 119.9(8) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 119.8 . . ?
C63 C64 C65 120.5(8) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 118.8 . . ?
C64 C65 C66 122.5(8) . . ?
C66 C65 H65 118.8 . . ?
C61 C66 C70 122.1(7) . . ?
C65 C66 C61 117.8(7) . . ?
C65 C66 C70 120.1(7) . . ?
C62 C67 H67 107.4 . . ?
C62 C67 C68 112.0(6) . . ?
C62 C67 C69 113.2(6) . . ?
C68 C67 H67 107.4 . . ?
C69 C67 H67 107.4 . . ?
C69 C67 C68 109.0(6) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70 106.9 . . ?
C66 C70 C71 115.9(7) . . ?
C66 C70 C72 110.6(6) . . ?
C71 C70 H70 106.9 . . ?
C71 C70 C72 109.2(7) . . ?
C72 C70 H70 106.9 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N3 C73 C74 118.1(6) . . ?
N3 C73 C78 123.4(7) . . ?
C74 C73 C78 118.4(7) . . ?
C73 C74 C79 120.6(6) . . ?
C75 C74 C73 121.1(8) . . ?
C75 C74 C79 118.2(8) . . ?
C74 C75 H75 120.8 . . ?
C74 C75 C76 118.4(9) . . ?
C76 C75 H75 120.8 . . ?
C75 C76 H76 119.5 . . ?
C77 C76 C75 121.1(9) . . ?
C77 C76 H76 119.5 . . ?
C76 C77 H77 118.7 . . ?
C76 C77 C78 122.6(10) . . ?
C78 C77 H77 118.7 . . ?
C73 C78 C82 123.5(7) . . ?
C77 C78 C73 118.3(9) . . ?
C77 C78 C82 118.1(8) . . ?
C74 C79 H79 107.2 . . ?
C74 C79 C80 116.0(7) . . ?
C80 C79 H79 107.2 . . ?
C81 C79 C74 108.5(6) . . ?
C81 C79 H79 107.2 . . ?
C81 C79 C80 110.4(7) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
K2 C81 H81A 55.1 . . ?
K2 C81 H81B 71.5 . . ?
K2 C81 H81C 161.8 . . ?
C79 C81 K2 86.5(4) . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82 108.6 . . ?
C78 C82 C83 113.0(9) . . ?
C78 C82 C84 108.5(7) . . ?
C83 C82 H82 108.6 . . ?
C83 C82 C84 109.4(7) . . ?
C84 C82 H82 108.6 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N4 C85 C86 119.6(6) . . ?
C90 C85 N4 121.2(6) . . ?
C90 C85 C86 119.1(7) . . ?
C85 C86 C91 121.2(7) . . ?
C87 C86 C85 117.3(8) . . ?
C87 C86 C91 121.4(7) . . ?
C86 C87 H87 118.7 . . ?
C88 C87 C86 122.6(8) . . ?
C88 C87 H87 118.7 . . ?
C87 C88 H88 120.2 . . ?
C87 C88 C89 119.5(9) . . ?
C89 C88 H88 120.2 . . ?
C88 C89 H89 119.6 . . ?
C88 C89 C90 120.7(8) . . ?
C90 C89 H89 119.6 . . ?
C85 C90 C94 121.5(6) . . ?
C89 C90 C85 120.6(7) . . ?
C89 C90 C94 117.8(7) . . ?
C86 C91 H91 107.7 . . ?
C86 C91 C92 114.3(8) . . ?
C92 C91 H91 107.7 . . ?
C93 C91 C86 110.3(7) . . ?
C93 C91 H91 107.7 . . ?
C93 C91 C92 109.0(7) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 H94 107.5 . . ?
C95 C94 C90 110.1(6) . . ?
C95 C94 H94 107.5 . . ?
C95 C94 C96 111.5(7) . . ?
C96 C94 C90 112.5(6) . . ?
C96 C94 H94 107.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N5 C97 C98 121.1(6) . . ?
C102 C97 N5 120.6(6) . . ?
C102 C97 C98 118.3(6) . . ?
C97 C98 C103 121.6(6) . . ?
C99 C98 C97 118.2(7) . . ?
C99 C98 C103 120.1(7) . . ?
C98 C99 H99 119.1 . . ?
C100 C99 C98 121.8(8) . . ?
C100 C99 H99 119.1 . . ?
C99 C100 H100 119.9 . . ?
C99 C100 C101 120.1(8) . . ?
C101 C100 H100 119.9 . . ?
C100 C101 H101 120.2 . . ?
C102 C101 C100 119.7(8) . . ?
C102 C101 H101 120.2 . . ?
C97 C102 C106 119.9(6) . . ?
C101 C102 C97 121.8(7) . . ?
C101 C102 C106 118.3(7) . . ?
C98 C103 H103 107.4 . . ?
C98 C103 C105 109.5(6) . . ?
C104 C103 C98 113.5(6) . . ?
C104 C103 H103 107.4 . . ?
C104 C103 C105 111.3(7) . . ?
C105 C103 H103 107.4 . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C102 C106 H106 107.2 . . ?
C107 C106 C102 112.1(9) . . ?
C107 C106 H106 107.2 . . ?
C108 C106 C102 110.8(6) . . ?
C108 C106 H106 107.2 . . ?
C108 C106 C107 111.9(10) . . ?
C106 C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10G C107 H10H 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C106 C108 H10J 109.5 . . ?
C106 C108 H10K 109.5 . . ?
C106 C108 H10L 109.5 . . ?
H10J C108 H10K 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
N6 C109 C110 123.7(6) . . ?
C114 C109 N6 118.3(6) . . ?
C114 C109 C110 117.9(6) . . ?
C109 C110 C115 123.2(6) . . ?
C111 C110 C109 119.2(7) . . ?
C111 C110 C115 117.3(7) . . ?
C110 C111 H111 119.0 . . ?
C112 C111 C110 122.0(8) . . ?
C112 C111 H111 119.0 . . ?
C111 C112 H112 120.7 . . ?
C111 C112 C113 118.6(7) . . ?
C113 C112 H112 120.7 . . ?
C112 C113 H113 119.1 . . ?
C114 C113 C112 121.7(8) . . ?
C114 C113 H113 119.1 . . ?
C109 C114 C118 121.8(6) . . ?
C113 C114 C109 120.1(7) . . ?
C113 C114 C118 118.1(7) . . ?
C110 C115 H115 107.8 . . ?
C110 C115 C116 108.9(6) . . ?
C110 C115 C117 115.7(7) . . ?
C116 C115 H115 107.8 . . ?
C116 C115 C117 108.7(6) . . ?
C117 C115 H115 107.8 . . ?
C115 C116 H11D 109.5 . . ?
C115 C116 H11E 109.5 . . ?
C115 C116 H11F 109.5 . . ?
H11D C116 H11E 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C115 C117 H11G 109.5 . . ?
C115 C117 H11H 109.5 . . ?
C115 C117 H11I 109.5 . . ?
H11G C117 H11H 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C114 C118 H118 107.0 . . ?
C119 C118 C114 112.4(7) . . ?
C119 C118 H118 107.0 . . ?
C120 C118 C114 113.4(7) . . ?
C120 C118 H118 107.0 . . ?
C120 C118 C119 109.7(11) . . ?
C118 C119 H11J 109.5 . . ?
C118 C119 H11K 109.5 . . ?
C118 C119 H11L 109.5 . . ?
H11J C119 H11K 109.5 . . ?
H11J C119 H11L 109.5 . . ?
H11K C119 H11L 109.5 . . ?
C118 C120 H12D 109.5 . . ?
C118 C120 H12E 109.5 . . ?
C118 C120 H12F 109.5 . . ?
H12D C120 H12E 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
O1 C121 H12G 109.5 . . ?
O1 C121 H12H 109.5 . . ?
O1 C121 H12I 109.5 . . ?
H12G C121 H12H 109.5 . . ?
H12G C121 H12I 109.5 . . ?
H12H C121 H12I 109.5 . . ?
K1 C122 H12J 153.4 . . ?
K1 C122 H12K 92.0 . . ?
O1 C122 K1 45.9(3) . . ?
O1 C122 H12J 109.2 . . ?
O1 C122 H12K 109.2 . . ?
O1 C122 C123 112.0(6) . . ?
H12J C122 H12K 107.9 . . ?
C123 C122 K1 79.2(4) . . ?
C123 C122 H12J 109.2 . . ?
C123 C122 H12K 109.2 . . ?
K1 C123 H12L 149.5 . . ?
K1 C123 H12M 98.1 . . ?
O2 C123 K1 45.3(3) . . ?
O2 C123 C122 112.9(6) . . ?
O2 C123 H12L 109.0 . . ?
O2 C123 H12M 109.0 . . ?
C122 C123 K1 76.4(4) . . ?
C122 C123 H12L 109.0 . . ?
C122 C123 H12M 109.0 . . ?
H12L C123 H12M 107.8 . . ?
O2 C124 H12N 109.5 . . ?
O2 C124 H12O 109.5 . . ?
O2 C124 H12P 109.5 . . ?
H12N C124 H12O 109.5 . . ?
H12N C124 H12P 109.5 . . ?
H12O C124 H12P 109.5 . . ?
C54 C125 H125 107.8 . . ?
C59 C125 C54 115.9(8) . . ?
C59 C125 H125 107.8 . . ?
C60 C125 C54 107.7(7) . . ?
C60 C125 C59 109.4(7) . . ?
C60 C125 H125 107.8 . . ?
O3 C126 H12Q 112.2 . . ?
O3 C126 H12R 112.2 . . ?
O3 C126 C127 98.0(10) . . ?
H12Q C126 H12R 109.8 . . ?
C127 C126 H12Q 112.2 . . ?
C127 C126 H12R 112.2 . . ?
C126 C127 H12S 110.0 . . ?
C126 C127 H12T 110.0 . . ?
H12S C127 H12T 108.4 . . ?
C128 C127 C126 108.3(12) . . ?
C128 C127 H12S 110.0 . . ?
C128 C127 H12T 110.0 . . ?
C127 C128 H12U 112.3 . . ?
C127 C128 H12V 112.3 . . ?
C127 C128 C129 97.5(11) . . ?
H12U C128 H12V 109.9 . . ?
C129 C128 H12U 112.3 . . ?
C129 C128 H12V 112.3 . . ?
O3 C129 C128 109.1(11) . . ?
O3 C129 H12W 109.9 . . ?
O3 C129 H12X 109.9 . . ?
C128 C129 H12W 109.9 . . ?
C128 C129 H12X 109.9 . . ?
H12W C129 H12X 108.3 . . ?
O4 C130 H13D 109.1 . . ?
O4 C130 H13E 109.1 . . ?
O4 C130 C131 112.3(15) . . ?
H13D C130 H13E 107.9 . . ?
C131 C130 H13D 109.1 . . ?
C131 C130 H13E 109.1 . . ?
C130 C131 H13F 110.8 . . ?
C130 C131 H13G 110.8 . . ?
C130 C131 C132 104.8(15) . . ?
H13F C131 H13G 108.9 . . ?
C132 C131 H13F 110.8 . . ?
C132 C131 H13G 110.8 . . ?
C131 C132 H13H 110.6 . . ?
C131 C132 H13I 110.6 . . ?
C131 C132 C133 105.9(13) . . ?
H13H C132 H13I 108.7 . . ?
C133 C132 H13H 110.6 . . ?
C133 C132 H13I 110.6 . . ?
O4 C133 C132 107.0(13) . . ?
O4 C133 H13J 110.3 . . ?
O4 C133 H13K 110.3 . . ?
C132 C133 H13J 110.3 . . ?
C132 C133 H13K 110.3 . . ?
H13J C133 H13K 108.6 . . ?
O5 C134 H13L 110.3 . . ?
O5 C134 H13M 110.3 . . ?
O5 C134 C135 106.9(7) . . ?
H13L C134 H13M 108.6 . . ?
C135 C134 H13L 110.3 . . ?
C135 C134 H13M 110.3 . . ?
C134 C135 H13N 110.6 . . ?
C134 C135 H13O 110.6 . . ?
H13N C135 H13O 108.8 . . ?
C136 C135 C134 105.5(7) . . ?
C136 C135 H13N 110.6 . . ?
C136 C135 H13O 110.6 . . ?
C135 C136 H13P 110.8 . . ?
C135 C136 H13Q 110.8 . . ?
H13P C136 H13Q 108.9 . . ?
C137 C136 C135 104.7(8) . . ?
C137 C136 H13P 110.8 . . ?
C137 C136 H13Q 110.8 . . ?
O5 C137 C136 108.9(8) . . ?
O5 C137 H13R 109.9 . . ?
O5 C137 H13S 109.9 . . ?
C136 C137 H13R 109.9 . . ?
C136 C137 H13S 109.9 . . ?
H13R C137 H13S 108.3 . . ?
O6 C138 H13T 109.5 . . ?
O6 C138 H13U 109.5 . . ?
O6 C138 H13V 109.5 . . ?
H13T C138 H13U 109.5 . . ?
H13T C138 H13V 109.5 . . ?
H13U C138 H13V 109.5 . . ?
O6 C139 H13W 110.0 . . ?
O6 C139 H13X 110.0 . . ?
O6 C139 C140 108.7(8) . . ?
H13W C139 H13X 108.3 . . ?
C140 C139 H13W 110.0 . . ?
C140 C139 H13X 110.0 . . ?
O7 C140 C139 109.4(7) . . ?
O7 C140 H14C 109.8 . . ?
O7 C140 H14D 109.8 . . ?
C139 C140 H14C 109.8 . . ?
C139 C140 H14D 109.8 . . ?
H14C C140 H14D 108.2 . . ?
O7 C141 H14E 109.5 . . ?
O7 C141 H14F 109.5 . . ?
O7 C141 H14G 109.5 . . ?
H14E C141 H14F 109.5 . . ?
H14E C141 H14G 109.5 . . ?
H14F C141 H14G 109.5 . . ?

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 O1 C122 C123 -47.7(7) . . . . ?
K1 O2 C123 C122 -38.9(8) . . . . ?
K1 N1 C1 Mg1 69.1(2) . . . . ?
K1 N1 C1 C2 66.0(5) . . . . ?
K1 N1 C1 C3 -107.3(5) . . . . ?
K1 N1 C49 C50 159.0(5) . . . . ?
K1 N1 C49 C54 -24.9(8) . . . . ?
K1 N2 C2 Mg1 -72.9(2) . . . . ?
K1 N2 C2 C1 -67.0(5) . . . . ?
K1 N2 C2 C4 101.7(5) . . . . ?
K1 N2 C61 C62 -158.1(4) . . . . ?
K1 N2 C61 C66 25.7(8) . . . . ?
K1 C1 C2 Mg1 69.67(15) . . . . ?
K1 C1 C2 N2 65.6(5) . . . . ?
K1 C1 C2 C4 -102.3(6) . . . . ?
K1 C60 C125 C54 -102.0(6) . . . . ?
K1 C60 C125 C59 131.2(7) . . . . ?
K1 C122 C123 O2 27.3(6) . . . . ?
K2 O3 C126 C127 168.2(7) . . . . ?
K2 O3 C129 C128 168.3(8) . . . . ?
K2 O4 C130 C131 -167.1(14) . . . . ?
K2 O4 C133 C132 162.8(10) . . . . ?
K2 N3 C5 Mg2 76.9(3) . . . . ?
K2 N3 C5 C6 70.5(6) . . . . ?
K2 N3 C5 C7 -100.7(5) . . . . ?
K2 N3 C73 C74 -29.3(9) . . . . ?
K2 N3 C73 C78 154.4(5) . . . . ?
K2 N4 C6 Mg2 -66.0(3) . . . . ?
K2 N4 C6 C5 -64.7(5) . . . . ?
K2 N4 C6 C8 112.2(6) . . . . ?
K2 N4 C85 C86 178.5(4) . . . . ?
K2 N4 C85 C90 1.2(9) . . . . ?
K2 C5 C6 Mg2 70.58(14) . . . . ?
K2 C5 C6 N4 69.6(5) . . . . ?
K2 C5 C6 C8 -107.2(6) . . . . ?
K3 O5 C134 C135 -176.8(5) . . . . ?
K3 O5 C137 C136 165.3(6) . . . . ?
K3 O6 C139 C140 62.3(7) . . . . ?
K3 O7 C140 C139 32.3(8) . . . . ?
K3 N5 C9 Mg3 70.1(3) . . . . ?
K3 N5 C9 C10 68.8(6) . . . . ?
K3 N5 C9 C11 -104.7(5) . . . . ?
K3 N5 C97 C98 153.9(4) . . . . ?
K3 N5 C97 C102 -27.8(8) . . . . ?
K3 N6 C10 Mg3 -72.2(3) . . . . ?
K3 N6 C10 C9 -71.6(5) . . . . ?
K3 N6 C10 C12 95.7(5) . . . . ?
K3 N6 C109 C110 -135.4(6) . . . . ?
K3 N6 C109 C114 48.0(8) . . . . ?
K3 C9 C10 Mg3 73.86(16) . . . . ?
K3 C9 C10 N6 73.4(5) . . . . ?
K3 C9 C10 C12 -93.2(6) . . . . ?
Mg1 N1 C1 K1 -69.1(2) . . . . ?
Mg1 N1 C1 C2 -3.1(6) . . . . ?
Mg1 N1 C1 C3 -176.4(4) . . . . ?
Mg1 N1 C49 C50 -87.0(7) . . . . ?
Mg1 N1 C49 C54 89.1(7) . . . . ?
Mg1 N2 C2 K1 72.9(2) . . . . ?
Mg1 N2 C2 C1 5.9(7) . . . . ?
Mg1 N2 C2 C4 174.5(4) . . . . ?
Mg1 N2 C61 C62 87.6(6) . . . . ?
Mg1 N2 C61 C66 -88.6(6) . . . . ?
Mg1 N11 C30 C29 12.8(9) . . . . ?
Mg1 N11 C30 C35 -165.3(4) . . . . ?
Mg1 C1 C2 K1 -69.67(15) . . . . ?
Mg1 C1 C2 N2 -4.1(5) . . . . ?
Mg1 C1 C2 C4 -172.0(6) . . . . ?
Mg2 N3 C5 K2 -76.9(3) . . . . ?
Mg2 N3 C5 C6 -6.4(7) . . . . ?
Mg2 N3 C5 C7 -177.6(5) . . . . ?
Mg2 N3 C73 C74 85.2(7) . . . . ?
Mg2 N3 C73 C78 -91.1(7) . . . . ?
Mg2 N4 C6 K2 66.0(3) . . . . ?
Mg2 N4 C6 C5 1.4(7) . . . . ?
Mg2 N4 C6 C8 178.3(4) . . . . ?
Mg2 N4 C85 C86 70.1(8) . . . . ?
Mg2 N4 C85 C90 -107.2(6) . . . . ?
Mg2 N7 C18 C17 3.1(11) . . . . ?
Mg2 N7 C18 C23 -174.0(6) . . . . ?
Mg2 C5 C6 K2 -70.58(14) . . . . ?
Mg2 C5 C6 N4 -1.0(5) . . . . ?
Mg2 C5 C6 C8 -177.8(6) . . . . ?
Mg3 N5 C9 K3 -70.1(3) . . . . ?
Mg3 N5 C9 C10 -1.3(7) . . . . ?
Mg3 N5 C9 C11 -174.8(5) . . . . ?
Mg3 N5 C97 C98 -84.5(7) . . . . ?
Mg3 N5 C97 C102 93.8(7) . . . . ?
Mg3 N6 C10 K3 72.2(3) . . . . ?
Mg3 N6 C10 C9 0.6(7) . . . . ?
Mg3 N6 C10 C12 167.9(5) . . . . ?
Mg3 N6 C109 C110 104.3(7) . . . . ?
Mg3 N6 C109 C114 -72.3(8) . . . . ?
Mg3 N9 C42 C41 12.3(10) . . . . ?
Mg3 N9 C42 C47 -168.8(5) . . . . ?
Mg3 C9 C10 K3 -73.86(16) . . . . ?
Mg3 C9 C10 N6 -0.4(5) . . . . ?
Mg3 C9 C10 C12 -167.1(6) . . . . ?
O1 C122 C123 K1 32.8(5) . . . . ?
O1 C122 C123 O2 60.1(9) . . . . ?
O3 C126 C127 C128 29.0(15) . . . . ?
O4 C130 C131 C132 2(3) . . . . ?
O5 C134 C135 C136 -0.8(10) . . . . ?
O6 C139 C140 O7 -64.1(9) . . . . ?
N1 C1 C2 K1 -67.6(5) . . . . ?
N1 C1 C2 Mg1 2.1(4) . . . . ?
N1 C1 C2 N2 -2.0(8) . . . . ?
N1 C1 C2 C4 -169.9(5) . . . . ?
N1 C49 C50 C51 -177.6(6) . . . . ?
N1 C49 C50 C55 6.4(11) . . . . ?
N1 C49 C54 C53 178.8(6) . . . . ?
N1 C49 C54 C125 -3.9(9) . . . . ?
N2 C61 C62 C63 179.8(6) . . . . ?
N2 C61 C62 C67 -3.9(9) . . . . ?
N2 C61 C66 C65 179.7(6) . . . . ?
N2 C61 C66 C70 -1.5(9) . . . . ?
N3 C5 C6 K2 -66.0(5) . . . . ?
N3 C5 C6 Mg2 4.6(5) . . . . ?
N3 C5 C6 N4 3.6(9) . . . . ?
N3 C5 C6 C8 -173.2(5) . . . . ?
N3 C73 C74 C75 -177.5(6) . . . . ?
N3 C73 C74 C79 4.8(9) . . . . ?
N3 C73 C78 C77 179.7(7) . . . . ?
N3 C73 C78 C82 4.8(11) . . . . ?
N4 C85 C86 C87 -174.8(7) . . . . ?
N4 C85 C86 C91 5.9(10) . . . . ?
N4 C85 C90 C89 174.6(6) . . . . ?
N4 C85 C90 C94 -4.7(9) . . . . ?
N5 C9 C10 K3 -72.9(5) . . . . ?
N5 C9 C10 Mg3 0.9(5) . . . . ?
N5 C9 C10 N6 0.5(9) . . . . ?
N5 C9 C10 C12 -166.1(6) . . . . ?
N5 C97 C98 C99 -177.1(5) . . . . ?
N5 C97 C98 C103 7.3(9) . . . . ?
N5 C97 C102 C101 177.5(6) . . . . ?
N5 C97 C102 C106 -1.9(9) . . . . ?
N6 C109 C110 C111 176.1(7) . . . . ?
N6 C109 C110 C115 -10.0(11) . . . . ?
N6 C109 C114 C113 -179.0(7) . . . . ?
N6 C109 C114 C118 1.2(10) . . . . ?
N7 C18 C23 C22 -0.8(11) . . . . ?
N7 C18 C23 C24 179.4(6) . . . . ?
N9 C42 C47 C46 6.0(11) . . . . ?
N9 C42 C47 C48 -178.0(7) . . . . ?
N11 C30 C35 C34 1.9(9) . . . . ?
N11 C30 C35 C36 -176.6(5) . . . . ?
C1 N1 C49 C50 66.0(8) . . . . ?
C1 N1 C49 C54 -118.0(6) . . . . ?
C2 N2 C61 C62 -55.6(7) . . . . ?
C2 N2 C61 C66 128.2(6) . . . . ?
C3 C1 C2 K1 105.3(6) . . . . ?
C3 C1 C2 Mg1 175.0(6) . . . . ?
C3 C1 C2 N2 170.9(5) . . . . ?
C3 C1 C2 C4 3.0(9) . . . . ?
C5 N3 C73 C74 -136.0(6) . . . . ?
C5 N3 C73 C78 47.7(9) . . . . ?
C6 N4 C85 C86 -87.3(7) . . . . ?
C6 N4 C85 C90 95.4(7) . . . . ?
C7 C5 C6 K2 104.6(6) . . . . ?
C7 C5 C6 Mg2 175.1(7) . . . . ?
C7 C5 C6 N4 174.2(6) . . . . ?
C7 C5 C6 C8 -2.6(10) . . . . ?
C9 N5 C97 C98 62.6(7) . . . . ?
C9 N5 C97 C102 -119.1(6) . . . . ?
C10 N6 C109 C110 -43.5(9) . . . . ?
C10 N6 C109 C114 139.9(6) . . . . ?
C11 C9 C10 K3 100.4(6) . . . . ?
C11 C9 C10 Mg3 174.2(6) . . . . ?
C11 C9 C10 N6 173.8(5) . . . . ?
C11 C9 C10 C12 7.2(10) . . . . ?
C13 C14 C15 C16 -176.9(7) . . . . ?
C14 C15 C16 C17 -176.6(6) . . . . ?
C15 C16 C17 C18 -178.5(6) . . . . ?
C16 C17 C18 N7 8.1(9) . . . . ?
C16 C17 C18 C23 -174.7(6) . . . . ?
C17 C18 C23 C22 -177.9(6) . . . . ?
C17 C18 C23 C24 2.3(10) . . . . ?
C19 C20 C21 C22 165(16) . . . . ?
C19 C21 C22 C23 6(4) . . . . ?
C20 C19 C21 C22 -176(4) . . . . ?
C20 C21 C22 C23 -157(14) . . . . ?
C21 C22 C23 C18 -84.3(19) . . . . ?
C21 C22 C23 C24 95.5(18) . . . . ?
C25 C26 C27 C28 -178.3(9) . . . . ?
C26 C27 C28 C29 -168.9(8) . . . . ?
C27 C28 C29 C30 -178.2(8) . . . . ?
C28 C29 C30 N11 55.4(7) . . . . ?
C28 C29 C30 C35 -126.4(6) . . . . ?
C29 C30 C35 C34 -176.2(5) . . . . ?
C29 C30 C35 C36 5.3(8) . . . . ?
C31 C32 C33 C34 -170.3(7) . . . . ?
C32 C33 C34 C35 178.5(6) . . . . ?
C33 C34 C35 C30 73.4(8) . . . . ?
C33 C34 C35 C36 -108.1(6) . . . . ?
C37 C38 C39 C40 175.4(8) . . . . ?
C38 C39 C40 C41 -178.2(7) . . . . ?
C39 C40 C41 C42 62.3(8) . . . . ?
C40 C41 C42 N9 56.7(8) . . . . ?
C40 C41 C42 C47 -122.2(7) . . . . ?
C41 C42 C47 C46 -175.2(7) . . . . ?
C41 C42 C47 C48 0.8(10) . . . . ?
C43 C44 C45 C46 -172.6(8) . . . . ?
C44 C45 C46 C47 177.8(7) . . . . ?
C45 C46 C47 C42 73.5(9) . . . . ?
C45 C46 C47 C48 -102.6(8) . . . . ?
C49 N1 C1 K1 132.7(5) . . . . ?
C49 N1 C1 Mg1 -158.2(6) . . . . ?
C49 N1 C1 C2 -161.3(5) . . . . ?
C49 N1 C1 C3 25.4(7) . . . . ?
C49 C50 C51 C52 -2.4(12) . . . . ?
C49 C50 C55 C56 -126.3(8) . . . . ?
C49 C50 C55 C57 111.5(8) . . . . ?
C49 C54 C125 C59 -142.5(7) . . . . ?
C49 C54 C125 C60 94.6(8) . . . . ?
C50 C49 C54 C53 -5.1(10) . . . . ?
C50 C49 C54 C125 172.2(7) . . . . ?
C50 C51 C52 C53 -2.8(13) . . . . ?
C51 C50 C55 C56 57.8(12) . . . . ?
C51 C50 C55 C57 -64.5(11) . . . . ?
C51 C52 C53 C54 4.0(12) . . . . ?
C52 C53 C54 C49 -0.1(11) . . . . ?
C52 C53 C54 C125 -177.5(7) . . . . ?
C53 C54 C125 C59 34.8(10) . . . . ?
C53 C54 C125 C60 -88.0(9) . . . . ?
C54 C49 C50 C51 6.3(10) . . . . ?
C54 C49 C50 C55 -169.7(8) . . . . ?
C55 C50 C51 C52 173.7(9) . . . . ?
C61 N2 C2 K1 -139.2(5) . . . . ?
C61 N2 C2 Mg1 147.9(6) . . . . ?
C61 N2 C2 C1 153.8(5) . . . . ?
C61 N2 C2 C4 -37.5(7) . . . . ?
C61 C62 C63 C64 1.4(10) . . . . ?
C61 C62 C67 C68 -118.6(7) . . . . ?
C61 C62 C67 C69 117.6(7) . . . . ?
C61 C66 C70 C71 146.3(7) . . . . ?
C61 C66 C70 C72 -88.8(8) . . . . ?
C62 C61 C66 C65 3.4(9) . . . . ?
C62 C61 C66 C70 -177.8(6) . . . . ?
C62 C63 C64 C65 2.0(12) . . . . ?
C63 C62 C67 C68 57.8(8) . . . . ?
C63 C62 C67 C69 -66.0(8) . . . . ?
C63 C64 C65 C66 -2.7(13) . . . . ?
C64 C65 C66 C61 0.0(11) . . . . ?
C64 C65 C66 C70 -178.8(7) . . . . ?
C65 C66 C70 C71 -35.0(10) . . . . ?
C65 C66 C70 C72 90.0(9) . . . . ?
C66 C61 C62 C63 -4.1(9) . . . . ?
C66 C61 C62 C67 172.2(6) . . . . ?
C67 C62 C63 C64 -175.1(7) . . . . ?
C73 N3 C5 K2 139.2(5) . . . . ?
C73 N3 C5 Mg2 -143.9(7) . . . . ?
C73 N3 C5 C6 -150.3(6) . . . . ?
C73 N3 C5 C7 38.5(8) . . . . ?
C73 C74 C75 C76 -2.3(11) . . . . ?
C73 C74 C79 C80 -151.7(7) . . . . ?
C73 C74 C79 C81 83.4(8) . . . . ?
C73 C78 C82 C83 -130.1(8) . . . . ?
C73 C78 C82 C84 108.3(8) . . . . ?
C74 C73 C78 C77 3.4(10) . . . . ?
C74 C73 C78 C82 -171.5(7) . . . . ?
C74 C75 C76 C77 3.2(14) . . . . ?
C74 C79 C81 K2 -102.5(5) . . . . ?
C75 C74 C79 C80 30.5(9) . . . . ?
C75 C74 C79 C81 -94.4(8) . . . . ?
C75 C76 C77 C78 -0.7(16) . . . . ?
C76 C77 C78 C73 -2.6(14) . . . . ?
C76 C77 C78 C82 172.6(9) . . . . ?
C77 C78 C82 C83 55.0(11) . . . . ?
C77 C78 C82 C84 -66.6(10) . . . . ?
C78 C73 C74 C75 -1.0(10) . . . . ?
C78 C73 C74 C79 -178.7(6) . . . . ?
C79 C74 C75 C76 175.5(7) . . . . ?
C80 C79 C81 K2 129.4(6) . . . . ?
C85 N4 C6 K2 -132.7(5) . . . . ?
C85 N4 C6 Mg2 161.3(7) . . . . ?
C85 N4 C6 C5 162.7(6) . . . . ?
C85 N4 C6 C8 -20.4(8) . . . . ?
C85 C86 C87 C88 -1.2(14) . . . . ?
C85 C86 C91 C92 -140.6(7) . . . . ?
C85 C86 C91 C93 96.2(9) . . . . ?
C85 C90 C94 C95 101.1(8) . . . . ?
C85 C90 C94 C96 -133.9(7) . . . . ?
C86 C85 C90 C89 -2.8(10) . . . . ?
C86 C85 C90 C94 177.9(6) . . . . ?
C86 C87 C88 C89 0.1(16) . . . . ?
C87 C86 C91 C92 40.1(11) . . . . ?
C87 C86 C91 C93 -83.0(10) . . . . ?
C87 C88 C89 C90 -0.2(15) . . . . ?
C88 C89 C90 C85 1.6(12) . . . . ?
C88 C89 C90 C94 -179.1(8) . . . . ?
C89 C90 C94 C95 -78.2(8) . . . . ?
C89 C90 C94 C96 46.8(9) . . . . ?
C90 C85 C86 C87 2.5(10) . . . . ?
C90 C85 C86 C91 -176.7(6) . . . . ?
C91 C86 C87 C88 178.0(9) . . . . ?
C97 N5 C9 K3 136.2(5) . . . . ?
C97 N5 C9 Mg3 -153.7(6) . . . . ?
C97 N5 C9 C10 -155.0(6) . . . . ?
C97 N5 C9 C11 31.5(8) . . . . ?
C97 C98 C99 C100 -1.6(10) . . . . ?
C97 C98 C103 C104 -121.2(8) . . . . ?
C97 C98 C103 C105 113.8(7) . . . . ?
C97 C102 C106 C107 -143.2(8) . . . . ?
C97 C102 C106 C108 91.0(9) . . . . ?
C98 C97 C102 C101 -4.1(9) . . . . ?
C98 C97 C102 C106 176.5(6) . . . . ?
C98 C99 C100 C101 -2.2(12) . . . . ?
C99 C98 C103 C104 63.2(9) . . . . ?
C99 C98 C103 C105 -61.8(8) . . . . ?
C99 C100 C101 C102 2.8(12) . . . . ?
C100 C101 C102 C97 0.4(11) . . . . ?
C100 C101 C102 C106 179.8(7) . . . . ?
C101 C102 C106 C107 37.4(10) . . . . ?
C101 C102 C106 C108 -88.5(10) . . . . ?
C102 C97 C98 C99 4.6(9) . . . . ?
C102 C97 C98 C103 -171.1(5) . . . . ?
C103 C98 C99 C100 174.2(6) . . . . ?
C109 N6 C10 K3 -134.0(5) . . . . ?
C109 N6 C10 Mg3 153.7(7) . . . . ?
C109 N6 C10 C9 154.3(6) . . . . ?
C109 N6 C10 C12 -38.3(8) . . . . ?
C109 C110 C111 C112 5.2(13) . . . . ?
C109 C110 C115 C116 -104.3(8) . . . . ?
C109 C110 C115 C117 133.0(7) . . . . ?
C109 C114 C118 C119 -119.9(11) . . . . ?
C109 C114 C118 C120 115.0(10) . . . . ?
C110 C109 C114 C113 4.2(11) . . . . ?
C110 C109 C114 C118 -175.6(7) . . . . ?
C110 C111 C112 C113 0.2(15) . . . . ?
C111 C110 C115 C116 69.8(9) . . . . ?
C111 C110 C115 C117 -52.9(10) . . . . ?
C111 C112 C113 C114 -3.5(15) . . . . ?
C112 C113 C114 C109 1.2(13) . . . . ?
C112 C113 C114 C118 -179.0(8) . . . . ?
C113 C114 C118 C119 60.3(13) . . . . ?
C113 C114 C118 C120 -64.8(11) . . . . ?
C114 C109 C110 C111 -7.3(11) . . . . ?
C114 C109 C110 C115 166.6(7) . . . . ?
C115 C110 C111 C112 -169.0(9) . . . . ?
C121 O1 C122 K1 -137.2(7) . . . . ?
C121 O1 C122 C123 175.1(6) . . . . ?
C124 O2 C123 K1 -147.7(8) . . . . ?
C124 O2 C123 C122 173.4(7) . . . . ?
C126 O3 C129 C128 -17.8(14) . . . . ?
C126 C127 C128 C129 -37.9(14) . . . . ?
C127 C128 C129 O3 34.4(13) . . . . ?
C129 O3 C126 C127 -5.9(13) . . . . ?
C130 O4 C133 C132 -6.1(18) . . . . ?
C130 C131 C132 C133 -5(2) . . . . ?
C131 C132 C133 O4 7(2) . . . . ?
C133 O4 C130 C131 3(2) . . . . ?
C134 O5 C137 C136 -26.6(11) . . . . ?
C134 C135 C136 C137 -14.4(11) . . . . ?
C135 C136 C137 O5 25.6(12) . . . . ?
C137 O5 C134 C135 16.5(10) . . . . ?
C138 O6 C139 C140 -165.6(8) . . . . ?
C141 O7 C140 C139 -174.4(7) . . . . ?
C21A C22 C23 C18 -87(2) . . . . ?
C21A C22 C23 C24 92(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2121996'
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;
_audit_creation_date             2021-11-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C138 H219 K3 Mg3 N12 O6'
_chemical_formula_sum            'C138 H219 K3 Mg3 N12 O6'
_chemical_formula_weight         2332.47
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   29.376(8)
_cell_length_b                   21.502(6)
_cell_length_c                   23.225(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.674(10)
_cell_angle_gamma                90
_cell_volume                     14598(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1099 before and 0.0633 after correction.
The Ratio of minimum to maximum transmission is 0.8986.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             5088
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            111098
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.175
_diffrn_ambient_temperature      150.18
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                22450
_reflns_number_total             24903
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 9719 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1465
_refine_ls_number_reflns         24903
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1065P)²+5.9767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1579
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-C14
 1.54 with sigma of 0.01
 C26-H26B
 0.8 with sigma of 0.02
 C23-H23B
 0.8 with sigma of 0.02
 H23B-H26B
 3.8 with sigma of 0.02
 C23-C25 = C24-C26
 2.52 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C15) = Uanis(C16)
Uanis(C135) = Uanis(C136)
Uanis(C121) = Uanis(C122)
Uanis(C25) = Uanis(C26)
Uanis(C24) = Uanis(C25)
4.a Ternary CH refined with riding coordinates:
 C49(H49), C52(H52), C61(H61), C64(H64), C73(H73), C76(H76), C85(H85),
 C88(H88), C97(H97), C100(H100), C109(H109), C112(H112)
4.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C19(H19A,H19B), C20(H20A,H20B), C24(H24A,
 H24B), C25(H25A,H25B), C26(H26A,H26B), C29(H29A,H29B), C30(H30A,H30B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C39(H39A,H39B), C40(H40A,H40B),
  C115(H11P,H11Q), C116(H11R,H11S), C117(H11T,H11U), C118(H11V,H11W), C119(H11X,
 H11Y), C120(H12D,H12E), C121(H12F,H12G), C122(H12H,H12I), C123(H12J,H12K),
 C124(H12L,H12M), C125(H12N,H12O), C126(H12P,H12Q), C127(H12R,H12S), C128(H12T,
 H12U), C129(H12V,H12W), C130(H13A,H13B), C131(H13C,H13D), C132(H13E,H13F),
 C133(H13G,H13H), C134(H13I,H13J), C135(H13K,H13L), C136(H13M,H13N), C137(H13O,
 H13P), C138(H13Q,H13R), C14(H14A,H14B)
4.c Aromatic/amide H refined with riding coordinates:
 C45(H45), C46(H46), C47(H47), C57(H57), C58(H58), C59(H59), C69(H69),
 C70(H70), C71(H71), C81(H81), C82(H82), C83(H83), C93(H93), C94(H94), C95(H95),
  C105(H105), C106(H106), C107(H107), N7(H7), N9(H9), N11(H11)
4.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C23(H23A,H23B,H23C),
 C28(H28A,H28B,H28C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C),
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C78(H78A,H78B,
 H78C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C90(H90A,
 H90B,H90C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C), C101(H10A,H10B,H10C),
 C102(H10D,H10E,H10F), C110(H11D,H11E,H11F), C111(H11G,H11H,H11I), C113(H11J,
 H11K,H11L), C114(H11M,H11N,H11O), C13(H13S,H13T,H13U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.67773(13) 0.60068(19) 0.3988(2) 0.0377(9) Uani 1 1 d . . . . .
C2 C 0.67474(13) 0.63939(18) 0.35300(18) 0.0340(8) Uani 1 1 d . . . . .
C3 C 0.71924(15) 0.5609(2) 0.4163(2) 0.0462(11) Uani 1 1 d . . . . .
H3A H 0.7303 0.5424 0.3817 0.069 Uiso 1 1 calc GR . . . .
H3B H 0.7109 0.5278 0.4423 0.069 Uiso 1 1 calc GR . . . .
H3C H 0.7434 0.5867 0.4362 0.069 Uiso 1 1 calc GR . . . .
C4 C 0.71336(14) 0.6465(2) 0.3151(2) 0.0438(10) Uani 1 1 d . . . . .
H4A H 0.7285 0.6866 0.3231 0.066 Uiso 1 1 calc GR . . . .
H4B H 0.7011 0.6447 0.2743 0.066 Uiso 1 1 calc GR . . . .
H4C H 0.7355 0.6127 0.3234 0.066 Uiso 1 1 calc GR . . . .
C5 C 0.23130(13) 0.59133(18) 0.31364(19) 0.0354(9) Uani 1 1 d . . . . .
C6 C 0.22778(14) 0.55382(19) 0.3598(2) 0.0381(9) Uani 1 1 d . . . . .
C7 C 0.19998(16) 0.5860(2) 0.2583(2) 0.0492(11) Uani 1 1 d . . . . .
H7A H 0.1788 0.5511 0.2614 0.074 Uiso 1 1 calc GR . . . .
H7B H 0.2183 0.5787 0.2258 0.074 Uiso 1 1 calc GR . . . .
H7C H 0.1825 0.6246 0.2517 0.074 Uiso 1 1 calc GR . . . .
C8 C 0.19268(16) 0.5029(2) 0.3596(2) 0.0455(10) Uani 1 1 d . . . . .
H8A H 0.1631 0.5183 0.3419 0.068 Uiso 1 1 calc GR . . . .
H8B H 0.1896 0.4897 0.3994 0.068 Uiso 1 1 calc GR . . . .
H8C H 0.2024 0.4674 0.3372 0.068 Uiso 1 1 calc GR . . . .
C9 C 0.42332(13) 1.0241(2) 0.64697(18) 0.0358(9) Uani 1 1 d . . . . .
C10 C 0.43420(12) 0.98823(18) 0.69403(17) 0.0323(8) Uani 1 1 d . . . . .
C11 C 0.40772(19) 1.0905(2) 0.6515(2) 0.0517(11) Uani 1 1 d . . . . .
H11A H 0.3756 1.0912 0.6594 0.078 Uiso 1 1 calc GR . . . .
H11B H 0.4110 1.1122 0.6150 0.078 Uiso 1 1 calc GR . . . .
H11C H 0.4265 1.1114 0.6830 0.078 Uiso 1 1 calc GR . . . .
C12 C 0.43503(16) 1.0128(2) 0.7550(2) 0.0451(10) Uani 1 1 d . . . . .
H12A H 0.4418 1.0575 0.7552 0.068 Uiso 1 1 calc GR . . . .
H12B H 0.4587 0.9910 0.7800 0.068 Uiso 1 1 calc GR . . . .
H12C H 0.4051 1.0060 0.7693 0.068 Uiso 1 1 calc GR . . . .
C15 C 0.5002(2) 0.7102(4) 0.3269(4) 0.0887(17) Uani 1 1 d . . . . .
H15A H 0.5266 0.6905 0.3107 0.106 Uiso 1 1 calc R . . . .
H15B H 0.5127 0.7322 0.3624 0.106 Uiso 1 1 calc R . . . .
C16 C 0.4742(2) 0.6630(4) 0.3444(4) 0.0887(17) Uani 1 1 d . . . . .
H16A H 0.4666 0.6362 0.3101 0.106 Uiso 1 1 calc R . . . .
H16B H 0.4451 0.6819 0.3536 0.106 Uiso 1 1 calc R . . . .
C17 C 0.48935(15) 0.6196(2) 0.3944(2) 0.0460(10) Uani 1 1 d . . . . .
C18 C 0.4856(3) 0.5276(7) 0.5763(4) 0.129(4) Uani 1 1 d . . . . .
H18A H 0.5170 0.5119 0.5791 0.193 Uiso 1 1 calc GR . . . .
H18B H 0.4641 0.4928 0.5700 0.193 Uiso 1 1 calc GR . . . .
H18C H 0.4803 0.5490 0.6123 0.193 Uiso 1 1 calc GR . . . .
C19 C 0.4785(3) 0.5712(4) 0.5279(3) 0.087(2) Uani 1 1 d . . . . .
H19A H 0.5059 0.5978 0.5275 0.105 Uiso 1 1 calc R . . . .
H19B H 0.4523 0.5986 0.5341 0.105 Uiso 1 1 calc R . . . .
C20 C 0.46872(18) 0.5381(3) 0.4660(3) 0.0663(16) Uani 1 1 d . . . . .
H20A H 0.4963 0.5147 0.4576 0.080 Uiso 1 1 calc R . . . .
H20B H 0.4435 0.5079 0.4676 0.080 Uiso 1 1 calc R . . . .
C21 C 0.45635(15) 0.5829(2) 0.4179(2) 0.0458(10) Uani 1 1 d . . . . .
C22 C 0.41026(16) 0.5917(2) 0.4005(2) 0.0480(11) Uani 1 1 d . . . . .
C23 C 0.4085(3) 0.8445(6) 0.3798(4) 0.133(4) Uani 1 1 d D U . . .
H23A H 0.3997 0.8752 0.4079 0.199 Uiso 1 1 calc GR . . . .
H23B H 0.4273 0.8646 0.3526 0.199 Uiso 1 1 calc DGR . . . .
H23C H 0.4261 0.8110 0.4003 0.199 Uiso 1 1 calc GR . . . .
C24 C 0.3672(3) 0.8183(4) 0.3479(3) 0.0829(11) Uani 1 1 d D . . . .
H24A H 0.3739 0.8023 0.3097 0.099 Uiso 1 1 calc R . . . .
H24B H 0.3428 0.8500 0.3421 0.099 Uiso 1 1 calc R . . . .
C25 C 0.3521(3) 0.7618(4) 0.3891(3) 0.0829(11) Uani 1 1 d D U . . .
H25A H 0.3247 0.7412 0.3695 0.099 Uiso 1 1 calc R . . . .
H25B H 0.3770 0.7307 0.3933 0.099 Uiso 1 1 calc R . . . .
C26 C 0.3417(3) 0.7814(4) 0.4477(3) 0.0829(11) Uani 1 1 d D U . . .
H26A H 0.3148 0.8094 0.4431 0.099 Uiso 1 1 calc R . . . .
H26B H 0.3679 0.8062 0.4652 0.099 Uiso 1 1 calc DR . . . .
C27 C 0.33218(15) 0.7315(2) 0.4894(2) 0.0433(10) Uani 1 1 d . . . . .
C28 C 0.3615(3) 0.5865(3) 0.6363(3) 0.0824(19) Uani 1 1 d . . . . .
H28A H 0.3610 0.6037 0.6753 0.124 Uiso 1 1 calc GR . . . .
H28B H 0.3853 0.5545 0.6368 0.124 Uiso 1 1 calc GR . . . .
H28C H 0.3317 0.5680 0.6236 0.124 Uiso 1 1 calc GR . . . .
C29 C 0.37186(19) 0.6381(3) 0.5947(2) 0.0603(13) Uani 1 1 d . . . . .
H29A H 0.3716 0.6207 0.5552 0.072 Uiso 1 1 calc R . . . .
H29B H 0.4029 0.6547 0.6061 0.072 Uiso 1 1 calc R . . . .
C30 C 0.33707(18) 0.6913(2) 0.5940(2) 0.0522(12) Uani 1 1 d . . . . .
H30A H 0.3059 0.6739 0.5861 0.063 Uiso 1 1 calc R . . . .
H30B H 0.3393 0.7108 0.6328 0.063 Uiso 1 1 calc R . . . .
C31 C 0.34378(16) 0.7410(2) 0.5495(2) 0.0454(10) Uani 1 1 d . . . . .
C32 C 0.36556(16) 0.7956(2) 0.5677(2) 0.0440(10) Uani 1 1 d . . . . .
C33 C 0.5314(3) 0.7032(4) 0.7060(3) 0.0839(19) Uani 1 1 d . . . . .
H33A H 0.5642 0.7063 0.7015 0.126 Uiso 1 1 calc GR . . . .
H33B H 0.5250 0.6631 0.7235 0.126 Uiso 1 1 calc GR . . . .
H33C H 0.5226 0.7369 0.7310 0.126 Uiso 1 1 calc GR . . . .
C34 C 0.5040(2) 0.7085(3) 0.6466(3) 0.0720(16) Uani 1 1 d . . . . .
H34A H 0.5095 0.6713 0.6231 0.086 Uiso 1 1 calc R . . . .
H34B H 0.4709 0.7104 0.6514 0.086 Uiso 1 1 calc R . . . .
C35 C 0.5181(2) 0.7662(3) 0.6159(3) 0.0622(14) Uani 1 1 d . . . . .
H35A H 0.5517 0.7658 0.6150 0.075 Uiso 1 1 calc R . . . .
H35B H 0.5101 0.8032 0.6382 0.075 Uiso 1 1 calc R . . . .
C36 C 0.49467(19) 0.7720(2) 0.5523(2) 0.0534(12) Uani 1 1 d . . . . .
H36A H 0.5052 0.7375 0.5286 0.064 Uiso 1 1 calc R . . . .
H36B H 0.4611 0.7681 0.5525 0.064 Uiso 1 1 calc R . . . .
C37 C 0.50563(14) 0.83288(19) 0.52542(18) 0.0363(9) Uani 1 1 d . . . . .
C38 C 0.5329(2) 0.9911(2) 0.3964(2) 0.0567(13) Uani 1 1 d . . . . .
H38A H 0.5365 1.0191 0.4299 0.085 Uiso 1 1 calc GR . . . .
H38B H 0.5104 1.0087 0.3668 0.085 Uiso 1 1 calc GR . . . .
H38C H 0.5624 0.9864 0.3805 0.085 Uiso 1 1 calc GR . . . .
C39 C 0.51660(17) 0.9288(2) 0.4150(2) 0.0492(11) Uani 1 1 d . . . . .
H39A H 0.5116 0.9012 0.3808 0.059 Uiso 1 1 calc R . . . .
H39B H 0.4870 0.9337 0.4315 0.059 Uiso 1 1 calc R . . . .
C40 C 0.55129(15) 0.8988(2) 0.4600(2) 0.0434(10) Uani 1 1 d . . . . .
H40A H 0.5803 0.8929 0.4424 0.052 Uiso 1 1 calc R . . . .
H40B H 0.5574 0.9282 0.4927 0.052 Uiso 1 1 calc R . . . .
C41 C 0.53733(14) 0.83661(19) 0.48418(19) 0.0389(9) Uani 1 1 d . . . . .
C42 C 0.55991(14) 0.7840(2) 0.46794(19) 0.0384(9) Uani 1 1 d . . . . .
C43 C 0.63307(14) 0.55380(19) 0.4713(2) 0.0398(9) Uani 1 1 d . . . . .
C44 C 0.62311(17) 0.4937(2) 0.4481(2) 0.0505(11) Uani 1 1 d . . . . .
C45 C 0.6102(2) 0.4468(3) 0.4842(3) 0.0668(15) Uani 1 1 d . . . . .
H45 H 0.6046 0.4063 0.4689 0.080 Uiso 1 1 calc R . . . .
C46 C 0.6054(2) 0.4575(3) 0.5416(3) 0.0759(18) Uani 1 1 d . . . . .
H46 H 0.5952 0.4251 0.5650 0.091 Uiso 1 1 calc R . . . .
C47 C 0.6154(2) 0.5152(3) 0.5650(3) 0.0667(15) Uani 1 1 d . . . . .
H47 H 0.6127 0.5220 0.6050 0.080 Uiso 1 1 calc R . . . .
C48 C 0.62939(17) 0.5635(2) 0.5315(2) 0.0501(11) Uani 1 1 d . . . . .
C49 C 0.62355(18) 0.4790(2) 0.3840(3) 0.0555(13) Uani 1 1 d . . . . .
H49 H 0.6361 0.5160 0.3649 0.067 Uiso 1 1 calc R . . . .
C50 C 0.6539(2) 0.4232(3) 0.3733(3) 0.0726(17) Uani 1 1 d . . . . .
H50A H 0.6854 0.4317 0.3895 0.109 Uiso 1 1 calc GR . . . .
H50B H 0.6534 0.4159 0.3316 0.109 Uiso 1 1 calc GR . . . .
H50C H 0.6425 0.3862 0.3919 0.109 Uiso 1 1 calc GR . . . .
C51 C 0.5760(2) 0.4671(3) 0.3553(3) 0.0719(16) Uani 1 1 d . . . . .
H51A H 0.5775 0.4579 0.3142 0.108 Uiso 1 1 calc GR . . . .
H51B H 0.5570 0.5040 0.3591 0.108 Uiso 1 1 calc GR . . . .
H51C H 0.5625 0.4316 0.3739 0.108 Uiso 1 1 calc GR . . . .
C52 C 0.64392(19) 0.6255(3) 0.5590(2) 0.0565(12) Uani 1 1 d . . . . .
H52 H 0.6339 0.6591 0.5308 0.068 Uiso 1 1 calc R . . . .
C53 C 0.6235(4) 0.6394(4) 0.6151(3) 0.099(3) Uani 1 1 d . . . . .
H53A H 0.5901 0.6347 0.6091 0.148 Uiso 1 1 calc GR . . . .
H53B H 0.6311 0.6820 0.6273 0.148 Uiso 1 1 calc GR . . . .
H53C H 0.6359 0.6103 0.6451 0.148 Uiso 1 1 calc GR . . . .
C54 C 0.6965(2) 0.6279(3) 0.5697(3) 0.0775(18) Uani 1 1 d . . . . .
H54A H 0.7069 0.6001 0.6017 0.116 Uiso 1 1 calc GR . . . .
H54B H 0.7063 0.6705 0.5795 0.116 Uiso 1 1 calc GR . . . .
H54C H 0.7099 0.6146 0.5346 0.116 Uiso 1 1 calc GR . . . .
C55 C 0.62813(13) 0.70723(19) 0.28931(18) 0.0342(8) Uani 1 1 d . . . . .
C56 C 0.61554(17) 0.6700(2) 0.2400(2) 0.0453(10) Uani 1 1 d . . . . .
C57 C 0.61005(19) 0.6983(3) 0.1851(2) 0.0538(12) Uani 1 1 d . . . . .
H57 H 0.6031 0.6730 0.1518 0.065 Uiso 1 1 calc R . . . .
C58 C 0.61446(17) 0.7610(3) 0.1782(2) 0.0523(12) Uani 1 1 d . . . . .
H58 H 0.6115 0.7791 0.1407 0.063 Uiso 1 1 calc R . . . .
C59 C 0.62328(16) 0.7976(2) 0.2270(2) 0.0451(10) Uani 1 1 d . . . . .
H59 H 0.6250 0.8414 0.2225 0.054 Uiso 1 1 calc R . . . .
C60 C 0.62977(13) 0.77243(19) 0.28240(19) 0.0351(9) Uani 1 1 d . . . . .
C61 C 0.6065(3) 0.6010(2) 0.2453(2) 0.0688(17) Uani 1 1 d . . . . .
H61 H 0.6118 0.5893 0.2871 0.083 Uiso 1 1 calc R . . . .
C62 C 0.5558(3) 0.5879(4) 0.2241(7) 0.135(5) Uani 1 1 d . . . . .
H62A H 0.5482 0.6078 0.1863 0.203 Uiso 1 1 calc GR . . . .
H62B H 0.5362 0.6048 0.2520 0.203 Uiso 1 1 calc GR . . . .
H62C H 0.5510 0.5430 0.2204 0.203 Uiso 1 1 calc GR . . . .
C63 C 0.6337(3) 0.5610(4) 0.2131(5) 0.116(3) Uani 1 1 d . . . . .
H63A H 0.6210 0.5604 0.1724 0.175 Uiso 1 1 calc GR . . . .
H63B H 0.6333 0.5188 0.2289 0.175 Uiso 1 1 calc GR . . . .
H63C H 0.6652 0.5764 0.2158 0.175 Uiso 1 1 calc GR . . . .
C64 C 0.63963(15) 0.81346(19) 0.33509(19) 0.0385(9) Uani 1 1 d . . . . .
H64 H 0.6272 0.7919 0.3683 0.046 Uiso 1 1 calc R . . . .
C65 C 0.61709(17) 0.8766(2) 0.3291(2) 0.0474(11) Uani 1 1 d . . . . .
H65A H 0.6296 0.8998 0.2980 0.071 Uiso 1 1 calc GR . . . .
H65B H 0.6230 0.8995 0.3656 0.071 Uiso 1 1 calc GR . . . .
H65C H 0.5840 0.8714 0.3200 0.071 Uiso 1 1 calc GR . . . .
C66 C 0.69166(16) 0.8211(2) 0.3504(2) 0.0444(10) Uani 1 1 d . . . . .
H66A H 0.7059 0.7800 0.3555 0.067 Uiso 1 1 calc GR . . . .
H66B H 0.6973 0.8449 0.3864 0.067 Uiso 1 1 calc GR . . . .
H66C H 0.7048 0.8432 0.3191 0.067 Uiso 1 1 calc GR . . . .
C67 C 0.26748(15) 0.6819(2) 0.27492(18) 0.0394(9) Uani 1 1 d . . . . .
C68 C 0.23315(17) 0.7281(2) 0.2737(2) 0.0488(11) Uani 1 1 d . . . . .
C69 C 0.2338(2) 0.7773(2) 0.2349(3) 0.0653(15) Uani 1 1 d . . . . .
H69 H 0.2101 0.8075 0.2336 0.078 Uiso 1 1 calc R . . . .
C70 C 0.2677(3) 0.7834(3) 0.1985(3) 0.0712(17) Uani 1 1 d . . . . .
H70 H 0.2672 0.8169 0.1718 0.085 Uiso 1 1 calc R . . . .
C71 C 0.3021(2) 0.7405(3) 0.2011(2) 0.0622(14) Uani 1 1 d . . . . .
H71 H 0.3265 0.7459 0.1775 0.075 Uiso 1 1 calc R . . . .
C72 C 0.30240(17) 0.6888(2) 0.2378(2) 0.0478(11) Uani 1 1 d . . . . .
C73 C 0.19717(18) 0.7277(2) 0.3161(3) 0.0558(13) Uani 1 1 d . . . . .
H73 H 0.1955 0.6845 0.3317 0.067 Uiso 1 1 calc R . . . .
C74 C 0.1493(2) 0.7458(3) 0.2909(4) 0.084(2) Uani 1 1 d . . . . .
H74A H 0.1500 0.7876 0.2743 0.125 Uiso 1 1 calc GR . . . .
H74B H 0.1287 0.7454 0.3216 0.125 Uiso 1 1 calc GR . . . .
H74C H 0.1384 0.7161 0.2607 0.125 Uiso 1 1 calc GR . . . .
C75 C 0.2132(2) 0.7709(3) 0.3672(3) 0.0668(15) Uani 1 1 d . . . . .
H75A H 0.2183 0.8128 0.3527 0.100 Uiso 1 1 calc GR . . . .
H75B H 0.2417 0.7549 0.3872 0.100 Uiso 1 1 calc GR . . . .
H75C H 0.1896 0.7724 0.3943 0.100 Uiso 1 1 calc GR . . . .
C76 C 0.33823(18) 0.6387(3) 0.2350(2) 0.0589(13) Uani 1 1 d . . . . .
H76 H 0.3451 0.6216 0.2750 0.071 Uiso 1 1 calc R . . . .
C77 C 0.3187(3) 0.5855(4) 0.1964(3) 0.091(2) Uani 1 1 d . . . . .
H77A H 0.2915 0.5685 0.2120 0.137 Uiso 1 1 calc GR . . . .
H77B H 0.3418 0.5527 0.1952 0.137 Uiso 1 1 calc GR . . . .
H77C H 0.3103 0.6012 0.1571 0.137 Uiso 1 1 calc GR . . . .
C78 C 0.3838(3) 0.6602(6) 0.2141(5) 0.121(4) Uani 1 1 d . . . . .
H78A H 0.3783 0.6756 0.1743 0.181 Uiso 1 1 calc GR . . . .
H78B H 0.4051 0.6251 0.2153 0.181 Uiso 1 1 calc GR . . . .
H78C H 0.3968 0.6936 0.2392 0.181 Uiso 1 1 calc GR . . . .
C79 C 0.25267(17) 0.5378(2) 0.4624(2) 0.0484(11) Uani 1 1 d . . . . .
C80 C 0.21641(19) 0.5640(2) 0.4902(2) 0.0555(13) Uani 1 1 d . . . . .
C81 C 0.2093(3) 0.5436(3) 0.5452(3) 0.082(2) Uani 1 1 d . . . . .
H81 H 0.1843 0.5600 0.5634 0.098 Uiso 1 1 calc R . . . .
C82 C 0.2371(4) 0.5008(3) 0.5740(3) 0.095(3) Uani 1 1 d . . . . .
H82 H 0.2316 0.4880 0.6118 0.113 Uiso 1 1 calc R . . . .
C83 C 0.2718(3) 0.4771(3) 0.5488(3) 0.083(2) Uani 1 1 d . . . . .
H83 H 0.2908 0.4473 0.5695 0.099 Uiso 1 1 calc R . . . .
C84 C 0.2817(2) 0.4940(2) 0.4933(2) 0.0623(15) Uani 1 1 d . . . . .
C85 C 0.18668(18) 0.6159(3) 0.4621(3) 0.0613(14) Uani 1 1 d . . . . .
H85 H 0.1973 0.6252 0.4233 0.074 Uiso 1 1 calc R . . . .
C86 C 0.1353(2) 0.6000(5) 0.4535(5) 0.115(4) Uani 1 1 d . . . . .
H86A H 0.1312 0.5591 0.4350 0.172 Uiso 1 1 calc GR . . . .
H86B H 0.1191 0.6316 0.4289 0.172 Uiso 1 1 calc GR . . . .
H86C H 0.1230 0.5991 0.4912 0.172 Uiso 1 1 calc GR . . . .
C87 C 0.1919(2) 0.6750(3) 0.4990(3) 0.0718(16) Uani 1 1 d . . . . .
H87A H 0.1854 0.6653 0.5386 0.108 Uiso 1 1 calc GR . . . .
H87B H 0.1703 0.7066 0.4827 0.108 Uiso 1 1 calc GR . . . .
H87C H 0.2232 0.6907 0.4994 0.108 Uiso 1 1 calc GR . . . .
C88 C 0.3193(2) 0.4619(3) 0.4648(3) 0.0619(14) Uani 1 1 d . . . . .
H88 H 0.3318 0.4926 0.4381 0.074 Uiso 1 1 calc R . . . .
C89 C 0.3588(3) 0.4389(4) 0.5062(4) 0.096(3) Uani 1 1 d . . . . .
H89A H 0.3711 0.4734 0.5305 0.145 Uiso 1 1 calc GR . . . .
H89B H 0.3829 0.4224 0.4841 0.145 Uiso 1 1 calc GR . . . .
H89C H 0.3481 0.4060 0.5307 0.145 Uiso 1 1 calc GR . . . .
C90 C 0.2988(2) 0.4080(3) 0.4278(3) 0.0681(15) Uani 1 1 d . . . . .
H90A H 0.2901 0.3744 0.4531 0.102 Uiso 1 1 calc GR . . . .
H90B H 0.3215 0.3925 0.4031 0.102 Uiso 1 1 calc GR . . . .
H90C H 0.2717 0.4225 0.4035 0.102 Uiso 1 1 calc GR . . . .
C91 C 0.42517(15) 1.0292(2) 0.5417(2) 0.0422(10) Uani 1 1 d . . . . .
C92 C 0.46365(18) 1.0676(2) 0.5365(2) 0.0486(11) Uani 1 1 d . . . . .
C93 C 0.4689(2) 1.0958(3) 0.4835(3) 0.0633(15) Uani 1 1 d . . . . .
H93 H 0.4945 1.1222 0.4803 0.076 Uiso 1 1 calc R . . . .
C94 C 0.4375(2) 1.0860(3) 0.4345(3) 0.0689(16) Uani 1 1 d . . . . .
H94 H 0.4422 1.1042 0.3983 0.083 Uiso 1 1 calc R . . . .
C95 C 0.3998(2) 1.0497(3) 0.4404(2) 0.0602(14) Uani 1 1 d . . . . .
H95 H 0.3782 1.0435 0.4077 0.072 Uiso 1 1 calc R . . . .
C96 C 0.39206(18) 1.0218(2) 0.4921(2) 0.0485(11) Uani 1 1 d . . . . .
C97 C 0.50114(19) 1.0764(2) 0.5846(2) 0.0561(13) Uani 1 1 d . . . . .
H97 H 0.4908 1.0572 0.6204 0.067 Uiso 1 1 calc R . . . .
C98 C 0.54523(19) 1.0440(3) 0.5721(3) 0.0674(15) Uani 1 1 d . . . . .
H98A H 0.5393 0.9996 0.5654 0.101 Uiso 1 1 calc GR . . . .
H98B H 0.5683 1.0492 0.6051 0.101 Uiso 1 1 calc GR . . . .
H98C H 0.5564 1.0623 0.5375 0.101 Uiso 1 1 calc GR . . . .
C99 C 0.5110(3) 1.1467(4) 0.5975(4) 0.100(3) Uani 1 1 d . . . . .
H99A H 0.5248 1.1655 0.5649 0.150 Uiso 1 1 calc GR . . . .
H99B H 0.5322 1.1506 0.6327 0.150 Uiso 1 1 calc GR . . . .
H99C H 0.4823 1.1681 0.6031 0.150 Uiso 1 1 calc GR . . . .
C100 C 0.34863(17) 0.9870(3) 0.4980(2) 0.0522(12) Uani 1 1 d . . . . .
H100 H 0.3564 0.9497 0.5226 0.063 Uiso 1 1 calc R . . . .
C101 C 0.3225(2) 0.9647(3) 0.4416(3) 0.0651(15) Uani 1 1 d . . . . .
H10A H 0.3121 1.0007 0.4180 0.098 Uiso 1 1 calc GR . . . .
H10B H 0.2961 0.9400 0.4504 0.098 Uiso 1 1 calc GR . . . .
H10C H 0.3427 0.9391 0.4202 0.098 Uiso 1 1 calc GR . . . .
C102 C 0.31695(18) 1.0293(3) 0.5306(2) 0.0597(14) Uani 1 1 d . . . . .
H10D H 0.3326 1.0407 0.5684 0.090 Uiso 1 1 calc GR . . . .
H10E H 0.2887 1.0069 0.5362 0.090 Uiso 1 1 calc GR . . . .
H10F H 0.3096 1.0671 0.5079 0.090 Uiso 1 1 calc GR . . . .
C103 C 0.46785(14) 0.89172(19) 0.73096(17) 0.0353(8) Uani 1 1 d . . . . .
C104 C 0.44775(16) 0.8448(2) 0.76220(19) 0.0432(10) Uani 1 1 d . . . . .
C105 C 0.4741(2) 0.8160(3) 0.8080(2) 0.0588(13) Uani 1 1 d . . . . .
H105 H 0.4608 0.7842 0.8292 0.071 Uiso 1 1 calc R . . . .
C106 C 0.5193(2) 0.8330(3) 0.8233(2) 0.0614(14) Uani 1 1 d . . . . .
H106 H 0.5363 0.8140 0.8554 0.074 Uiso 1 1 calc R . . . .
C107 C 0.53908(18) 0.8772(3) 0.7917(2) 0.0562(13) Uani 1 1 d . . . . .
H107 H 0.5701 0.8883 0.8021 0.067 Uiso 1 1 calc R . . . .
C108 C 0.51482(15) 0.9063(2) 0.7447(2) 0.0417(10) Uani 1 1 d . . . . .
C109 C 0.39860(19) 0.8268(2) 0.7471(2) 0.0531(12) Uani 1 1 d . . . . .
H109 H 0.3905 0.8386 0.7057 0.064 Uiso 1 1 calc R . . . .
C110 C 0.3899(3) 0.7575(3) 0.7516(4) 0.093(2) Uani 1 1 d . . . . .
H11D H 0.4056 0.7355 0.7222 0.139 Uiso 1 1 calc GR . . . .
H11E H 0.3570 0.7494 0.7452 0.139 Uiso 1 1 calc GR . . . .
H11F H 0.4017 0.7428 0.7901 0.139 Uiso 1 1 calc GR . . . .
C111 C 0.3673(2) 0.8633(4) 0.7823(3) 0.085(2) Uani 1 1 d . . . . .
H11G H 0.3354 0.8531 0.7694 0.128 Uiso 1 1 calc GR . . . .
H11H H 0.3724 0.9079 0.7771 0.128 Uiso 1 1 calc GR . . . .
H11I H 0.3738 0.8525 0.8233 0.128 Uiso 1 1 calc GR . . . .
C112 C 0.53956(14) 0.9500(2) 0.7077(2) 0.0443(10) Uani 1 1 d . . . . .
H112 H 0.5167 0.9662 0.6765 0.053 Uiso 1 1 calc R . . . .
C113 C 0.57692(19) 0.9175(3) 0.6787(3) 0.0651(15) Uani 1 1 d . . . . .
H11J H 0.5986 0.8981 0.7082 0.098 Uiso 1 1 calc GR . . . .
H11K H 0.5931 0.9478 0.6567 0.098 Uiso 1 1 calc GR . . . .
H11L H 0.5633 0.8854 0.6524 0.098 Uiso 1 1 calc GR . . . .
C114 C 0.5606(2) 1.0060(3) 0.7410(3) 0.0635(14) Uani 1 1 d . . . . .
H11M H 0.5365 1.0296 0.7576 0.095 Uiso 1 1 calc GR . . . .
H11N H 0.5758 1.0328 0.7146 0.095 Uiso 1 1 calc GR . . . .
H11O H 0.5830 0.9916 0.7722 0.095 Uiso 1 1 calc GR . . . .
C115 C 0.8135(3) 0.7169(5) 0.5241(4) 0.100(2) Uani 1 1 d . . . . .
H11P H 0.8049 0.6854 0.5522 0.120 Uiso 1 1 calc R . . . .
H11Q H 0.8079 0.7587 0.5399 0.120 Uiso 1 1 calc R . . . .
C116 C 0.8618(3) 0.7101(5) 0.5151(4) 0.107(3) Uani 1 1 d . . . . .
H11R H 0.8719 0.6663 0.5199 0.129 Uiso 1 1 calc R . . . .
H11S H 0.8814 0.7367 0.5422 0.129 Uiso 1 1 calc R . . . .
C117 C 0.8628(3) 0.7310(4) 0.4548(5) 0.100(3) Uani 1 1 d . . . . .
H11T H 0.8888 0.7125 0.4368 0.120 Uiso 1 1 calc R . . . .
H11U H 0.8644 0.7769 0.4522 0.120 Uiso 1 1 calc R . . . .
C118 C 0.8173(2) 0.7065(4) 0.4272(4) 0.089(2) Uani 1 1 d . . . . .
H11V H 0.8057 0.7328 0.3939 0.107 Uiso 1 1 calc R . . . .
H11W H 0.8205 0.6633 0.4135 0.107 Uiso 1 1 calc R . . . .
C119 C 0.6725(2) 0.8663(3) 0.5123(2) 0.0624(14) Uani 1 1 d . . . . .
H11X H 0.6500 0.8550 0.4794 0.075 Uiso 1 1 calc R . . . .
H11Y H 0.6884 0.9048 0.5020 0.075 Uiso 1 1 calc R . . . .
C120 C 0.6482(2) 0.8777(4) 0.5648(3) 0.0816(19) Uani 1 1 d . . . . .
H12D H 0.6153 0.8672 0.5576 0.098 Uiso 1 1 calc R . . . .
H12E H 0.6514 0.9215 0.5776 0.098 Uiso 1 1 calc R . . . .
C121 C 0.6731(4) 0.8334(5) 0.6094(4) 0.118(2) Uani 1 1 d . . . . .
H12F H 0.6799 0.8544 0.6472 0.142 Uiso 1 1 calc R . . . .
H12G H 0.6544 0.7959 0.6148 0.142 Uiso 1 1 calc R . . . .
C122 C 0.7156(4) 0.8169(5) 0.5843(4) 0.118(2) Uani 1 1 d . . . . .
H12H H 0.7401 0.8472 0.5961 0.142 Uiso 1 1 calc R . . . .
H12I H 0.7261 0.7749 0.5971 0.142 Uiso 1 1 calc R . . . .
C123 C 0.4248(3) 0.4843(5) 0.2768(5) 0.115(3) Uani 1 1 d . . . . .
H12J H 0.4373 0.5199 0.3003 0.138 Uiso 1 1 calc R . . . .
H12K H 0.4117 0.4999 0.2386 0.138 Uiso 1 1 calc R . . . .
C124 C 0.4606(3) 0.4375(6) 0.2701(5) 0.128(4) Uani 1 1 d . . . . .
H12L H 0.4546 0.4152 0.2329 0.154 Uiso 1 1 calc R . . . .
H12M H 0.4911 0.4573 0.2717 0.154 Uiso 1 1 calc R . . . .
C125 C 0.4579(3) 0.3953(6) 0.3188(7) 0.138(4) Uani 1 1 d . . . . .
H12N H 0.4818 0.4058 0.3505 0.166 Uiso 1 1 calc R . . . .
H12O H 0.4626 0.3519 0.3067 0.166 Uiso 1 1 calc R . . . .
C126 C 0.4116(3) 0.4029(5) 0.3385(6) 0.129(4) Uani 1 1 d . . . . .
H12P H 0.3934 0.3644 0.3315 0.155 Uiso 1 1 calc R . . . .
H12Q H 0.4137 0.4128 0.3803 0.155 Uiso 1 1 calc R . . . .
C127 C 0.2860(2) 0.3473(3) 0.2599(3) 0.0613(13) Uani 1 1 d . . . . .
H12R H 0.2881 0.3281 0.2988 0.074 Uiso 1 1 calc R . . . .
H12S H 0.3170 0.3494 0.2468 0.074 Uiso 1 1 calc R . . . .
C128 C 0.2543(2) 0.3102(2) 0.2177(3) 0.0604(14) Uani 1 1 d . . . . .
H12T H 0.2312 0.2877 0.2379 0.072 Uiso 1 1 calc R . . . .
H12U H 0.2716 0.2798 0.1964 0.072 Uiso 1 1 calc R . . . .
C129 C 0.23164(19) 0.3590(3) 0.1767(2) 0.0573(12) Uani 1 1 d . . . . .
H12V H 0.2508 0.3687 0.1451 0.069 Uiso 1 1 calc R . . . .
H12W H 0.2010 0.3452 0.1598 0.069 Uiso 1 1 calc R . . . .
C130 C 0.2282(2) 0.4141(3) 0.2162(3) 0.0626(14) Uani 1 1 d . . . . .
H13A H 0.2305 0.4535 0.1946 0.075 Uiso 1 1 calc R . . . .
H13B H 0.1987 0.4136 0.2334 0.075 Uiso 1 1 calc R . . . .
C131 C 0.2311(4) 0.8983(5) 0.5532(5) 0.129(4) Uani 1 1 d . . . . .
H13C H 0.2090 0.9329 0.5544 0.155 Uiso 1 1 calc R . . . .
H13D H 0.2485 0.9043 0.5192 0.155 Uiso 1 1 calc R . . . .
C132 C 0.2079(4) 0.8407(4) 0.5493(7) 0.171(7) Uani 1 1 d . . . . .
H13E H 0.2138 0.8195 0.5129 0.206 Uiso 1 1 calc R . . . .
H13F H 0.1746 0.8479 0.5485 0.206 Uiso 1 1 calc R . . . .
C133 C 0.2230(3) 0.8022(4) 0.5976(5) 0.109(3) Uani 1 1 d . . . . .
H13G H 0.2411 0.7665 0.5854 0.131 Uiso 1 1 calc R . . . .
H13H H 0.1968 0.7863 0.6168 0.131 Uiso 1 1 calc R . . . .
C134 C 0.2515(4) 0.8440(3) 0.6361(4) 0.101(3) Uani 1 1 d . . . . .
H13I H 0.2348 0.8558 0.6695 0.121 Uiso 1 1 calc R . . . .
H13J H 0.2801 0.8226 0.6509 0.121 Uiso 1 1 calc R . . . .
C135 C 0.3026(3) 1.0169(4) 0.7824(3) 0.0899(16) Uani 1 1 d . . . . .
H13K H 0.3336 1.0350 0.7910 0.108 Uiso 1 1 calc R . . . .
H13L H 0.3000 0.9800 0.8073 0.108 Uiso 1 1 calc R . . . .
C136 C 0.2668(2) 1.0640(4) 0.7930(3) 0.0899(16) Uani 1 1 d . . . . .
H13M H 0.2574 1.0604 0.8326 0.108 Uiso 1 1 calc R . . . .
H13N H 0.2775 1.1069 0.7867 0.108 Uiso 1 1 calc R . . . .
C137 C 0.2292(2) 1.0458(3) 0.7486(4) 0.082(2) Uani 1 1 d . . . . .
H13O H 0.2083 1.0157 0.7648 0.099 Uiso 1 1 calc R . . . .
H13P H 0.2113 1.0827 0.7343 0.099 Uiso 1 1 calc R . . . .
C138 C 0.2512(3) 1.0181(5) 0.7033(4) 0.102(3) Uani 1 1 d . . . . .
H13Q H 0.2335 0.9814 0.6882 0.122 Uiso 1 1 calc R . . . .
H13R H 0.2523 1.0483 0.6713 0.122 Uiso 1 1 calc R . . . .
K1 K 0.69463(3) 0.71927(4) 0.45509(4) 0.0451(2) Uani 1 1 d . . . . .
K2 K 0.30940(4) 0.50392(5) 0.31554(5) 0.0543(3) Uani 1 1 d . . . . .
K3 K 0.34284(3) 0.94494(5) 0.64806(4) 0.0491(3) Uani 1 1 d . . . . .
Mg1 Mg 0.59274(4) 0.66242(6) 0.40420(6) 0.0316(3) Uani 1 1 d . . . . .
Mg2 Mg 0.30452(4) 0.62921(6) 0.39427(6) 0.0361(3) Uani 1 1 d . . . . .
Mg3 Mg 0.43853(4) 0.90489(6) 0.60032(5) 0.0295(3) Uani 1 1 d . . . . .
N1 N 0.64381(11) 0.60512(15) 0.43807(15) 0.0336(7) Uani 1 1 d . . . . .
N2 N 0.63695(11) 0.68086(15) 0.34471(14) 0.0328(7) Uani 1 1 d . . . . .
N3 N 0.26978(12) 0.63224(16) 0.31434(16) 0.0376(8) Uani 1 1 d . . . . .
N4 N 0.26277(12) 0.55617(16) 0.40694(16) 0.0381(8) Uani 1 1 d . . . . .
N5 N 0.41876(12) 0.99523(16) 0.59178(14) 0.0352(7) Uani 1 1 d . . . . .
N6 N 0.44089(10) 0.92320(15) 0.68618(14) 0.0315(7) Uani 1 1 d . . . . .
N7 N 0.53346(12) 0.61485(17) 0.40976(18) 0.0439(9) Uani 1 1 d . . . . .
H7 H 0.5392 0.5797 0.4285 0.053 Uiso 1 1 calc R . . . .
N8 N 0.37116(13) 0.5963(2) 0.3882(2) 0.0534(10) Uani 1 1 d . . . . .
N9 N 0.31179(14) 0.68030(19) 0.46822(18) 0.0508(10) Uani 1 1 d . . . . .
H9 H 0.2965 0.6628 0.4947 0.061 Uiso 1 1 calc R . . . .
N10 N 0.38406(13) 0.84116(19) 0.58396(17) 0.0477(9) Uani 1 1 d . . . . .
N11 N 0.48455(13) 0.88250(17) 0.54432(16) 0.0410(8) Uani 1 1 d . . . . .
H11 H 0.4934 0.9162 0.5270 0.049 Uiso 1 1 calc R . . . .
N12 N 0.58121(13) 0.74209(17) 0.45287(18) 0.0441(9) Uani 1 1 d . . . . .
O1 O 0.78723(14) 0.7088(2) 0.4712(2) 0.0780(12) Uani 1 1 d . . . . .
O2 O 0.70425(15) 0.81835(19) 0.52281(18) 0.0672(10) Uani 1 1 d . . . . .
O3 O 0.3914(2) 0.4531(3) 0.3049(4) 0.118(2) Uani 1 1 d . . . . .
O4 O 0.26620(13) 0.40841(17) 0.26117(17) 0.0602(9) Uani 1 1 d . . . . .
O5 O 0.26177(13) 0.8969(2) 0.60571(19) 0.0682(10) Uani 1 1 d . . . . .
O6 O 0.29526(16) 1.0001(3) 0.7234(2) 0.0907(16) Uani 1 1 d . . . . .
C14 C 0.4837(3) 0.7575(4) 0.2863(5) 0.112(4) Uani 1 1 d D . . . .
H14A H 0.4611 0.7354 0.2594 0.135 Uiso 1 1 calc R . . . .
H14B H 0.4655 0.7851 0.3093 0.135 Uiso 1 1 calc R . . . .
C13 C 0.5039(3) 0.7969(8) 0.2520(7) 0.197(7) Uani 1 1 d D U . . .
H13S H 0.5360 0.8024 0.2668 0.295 Uiso 1 1 calc GR . . . .
H13T H 0.4882 0.8371 0.2513 0.295 Uiso 1 1 calc GR . . . .
H13U H 0.5021 0.7799 0.2127 0.295 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.346(6) . ?
C1 C3 1.512(5) . ?
C1 K1 2.886(4) . ?
C1 Mg1 2.842(4) . ?
C1 N1 1.419(5) . ?
C2 C4 1.510(6) . ?
C2 K1 2.939(4) . ?
C2 Mg1 2.833(4) . ?
C2 N2 1.422(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 1.353(7) . ?
C5 C7 1.510(6) . ?
C5 K2 2.963(4) . ?
C5 Mg2 2.829(4) . ?
C5 N3 1.431(5) . ?
C6 C8 1.504(6) . ?
C6 K2 2.906(4) . ?
C6 Mg2 2.828(4) . ?
C6 N4 1.427(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.351(6) . ?
C9 C11 1.506(6) . ?
C9 K3 2.916(4) . ?
C9 Mg3 2.836(4) . ?
C9 N5 1.419(5) . ?
C10 C12 1.509(6) . ?
C10 K3 2.940(4) . ?
C10 Mg3 2.832(4) . ?
C10 N6 1.426(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.356(10) . ?
C15 C14 1.437(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.521(8) . ?
C17 C21 1.402(7) . ?
C17 N7 1.314(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C19 1.464(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.604(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.492(8) . ?
C21 C22 1.387(6) . ?
C22 N8 1.160(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.470(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.635(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.483(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.489(9) . ?
C27 C31 1.420(7) . ?
C27 N9 1.325(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.522(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.533(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.511(7) . ?
C31 C32 1.383(7) . ?
C32 N10 1.165(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.531(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.508(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.572(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.499(6) . ?
C37 C41 1.403(6) . ?
C37 N11 1.330(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C39 1.501(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.529(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.522(6) . ?
C41 C42 1.382(6) . ?
C42 N12 1.171(6) . ?
C43 C44 1.419(7) . ?
C43 C48 1.427(7) . ?
C43 N1 1.400(6) . ?
C44 C45 1.388(8) . ?
C44 C49 1.524(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.372(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(8) . ?
C48 C52 1.521(8) . ?
C49 H49 1.0000 . ?
C49 C50 1.530(7) . ?
C49 C51 1.510(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.517(9) . ?
C52 C54 1.542(9) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 K1 3.304(7) . ?
C55 C56 1.416(6) . ?
C55 C60 1.413(6) . ?
C55 N2 1.406(5) . ?
C56 C57 1.409(7) . ?
C56 C61 1.513(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.365(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.384(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(6) . ?
C60 C64 1.513(6) . ?
C61 H61 1.0000 . ?
C61 C62 1.548(12) . ?
C61 C63 1.435(10) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 1.0000 . ?
C64 C65 1.510(6) . ?
C64 C66 1.543(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 K1 3.266(5) . ?
C67 C68 1.413(7) . ?
C67 C72 1.412(7) . ?
C67 N3 1.404(6) . ?
C68 C69 1.390(8) . ?
C68 C73 1.515(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.377(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.365(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.400(8) . ?
C72 C76 1.512(8) . ?
C73 H73 1.0000 . ?
C73 C74 1.519(8) . ?
C73 C75 1.544(8) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76 1.0000 . ?
C76 C77 1.530(9) . ?
C76 C78 1.539(9) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 K2 3.311(9) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.415(8) . ?
C79 C84 1.417(8) . ?
C79 N4 1.407(6) . ?
C80 C81 1.387(9) . ?
C80 C85 1.523(9) . ?
C81 H81 0.9500 . ?
C81 C82 1.360(12) . ?
C82 H82 0.9500 . ?
C82 C83 1.327(13) . ?
C83 H83 0.9500 . ?
C83 C84 1.396(9) . ?
C84 C88 1.510(10) . ?
C85 H85 1.0000 . ?
C85 C86 1.541(8) . ?
C85 C87 1.531(8) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88 1.0000 . ?
C88 C89 1.517(8) . ?
C88 C90 1.530(8) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C90 K2 3.363(7) . ?
C91 C92 1.414(7) . ?
C91 C96 1.442(7) . ?
C91 N5 1.402(6) . ?
C92 C93 1.395(8) . ?
C92 C97 1.501(8) . ?
C93 H93 0.9500 . ?
C93 C94 1.409(9) . ?
C94 H94 0.9500 . ?
C94 C95 1.373(9) . ?
C95 H95 0.9500 . ?
C95 C96 1.379(7) . ?
C96 C100 1.496(8) . ?
C97 H97 1.0000 . ?
C97 C98 1.524(8) . ?
C97 C99 1.563(8) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H100 1.0000 . ?
C100 C101 1.528(7) . ?
C100 C102 1.551(7) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C102 K3 3.301(6) . ?
C103 C104 1.406(6) . ?
C103 C108 1.420(6) . ?
C103 N6 1.416(5) . ?
C104 C105 1.398(7) . ?
C104 C109 1.503(7) . ?
C105 H105 0.9500 . ?
C105 C106 1.388(9) . ?
C106 H106 0.9500 . ?
C106 C107 1.364(9) . ?
C107 H107 0.9500 . ?
C107 C108 1.394(7) . ?
C108 C112 1.507(7) . ?
C109 H109 1.0000 . ?
C109 C110 1.518(8) . ?
C109 C111 1.509(9) . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C112 H112 1.0000 . ?
C112 C113 1.515(7) . ?
C112 C114 1.529(7) . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
C114 H11O 0.9800 . ?
C115 H11P 0.9900 . ?
C115 H11Q 0.9900 . ?
C115 C116 1.462(13) . ?
C115 O1 1.395(9) . ?
C116 H11R 0.9900 . ?
C116 H11S 0.9900 . ?
C116 C117 1.474(14) . ?
C117 H11T 0.9900 . ?
C117 H11U 0.9900 . ?
C117 C118 1.519(11) . ?
C118 H11V 0.9900 . ?
C118 H11W 0.9900 . ?
C118 O1 1.416(9) . ?
C119 H11X 0.9900 . ?
C119 H11Y 0.9900 . ?
C119 C120 1.491(9) . ?
C119 K1 3.516(6) . ?
C119 O2 1.396(7) . ?
C120 H12D 0.9900 . ?
C120 H12E 0.9900 . ?
C120 C121 1.538(12) . ?
C121 H12F 0.9900 . ?
C121 H12G 0.9900 . ?
C121 C122 1.474(15) . ?
C122 H12H 0.9900 . ?
C122 H12I 0.9900 . ?
C122 O2 1.435(9) . ?
C123 H12J 0.9900 . ?
C123 H12K 0.9900 . ?
C123 C124 1.475(13) . ?
C123 O3 1.400(14) . ?
C124 H12L 0.9900 . ?
C124 H12M 0.9900 . ?
C124 C125 1.458(17) . ?
C125 H12N 0.9900 . ?
C125 H12O 0.9900 . ?
C125 C126 1.487(14) . ?
C126 H12P 0.9900 . ?
C126 H12Q 0.9900 . ?
C126 O3 1.426(14) . ?
C127 H12R 0.9900 . ?
C127 H12S 0.9900 . ?
C127 C128 1.512(8) . ?
C127 O4 1.438(7) . ?
C128 H12T 0.9900 . ?
C128 H12U 0.9900 . ?
C128 C129 1.524(9) . ?
C129 H12V 0.9900 . ?
C129 H12W 0.9900 . ?
C129 C130 1.509(8) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 O4 1.456(7) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C131 C132 1.412(13) . ?
C131 O5 1.444(9) . ?
C132 H13E 0.9900 . ?
C132 H13F 0.9900 . ?
C132 C133 1.429(15) . ?
C133 H13G 0.9900 . ?
C133 H13H 0.9900 . ?
C133 C134 1.469(11) . ?
C134 H13I 0.9900 . ?
C134 H13J 0.9900 . ?
C134 K3 3.442(9) . ?
C134 O5 1.387(9) . ?
C135 H13K 0.9900 . ?
C135 H13L 0.9900 . ?
C135 C136 1.498(10) . ?
C135 O6 1.412(8) . ?
C136 H13M 0.9900 . ?
C136 H13N 0.9900 . ?
C136 C137 1.488(10) . ?
C137 H13O 0.9900 . ?
C137 H13P 0.9900 . ?
C137 C138 1.418(10) . ?
C138 H13Q 0.9900 . ?
C138 H13R 0.9900 . ?
C138 K3 3.473(8) . ?
C138 O6 1.388(8) . ?
K1 Mg1 3.3392(17) . ?
K1 N1 2.880(4) . ?
K1 N2 3.044(4) . ?
K1 N12 3.363(4) . ?
K1 O1 2.718(4) . ?
K1 O2 2.647(4) . ?
K2 Mg2 3.2671(18) . ?
K2 N3 2.994(4) . ?
K2 N4 2.867(4) . ?
K2 N8 3.079(4) . ?
K2 O3 2.680(5) . ?
K2 O4 2.666(4) . ?
K3 Mg3 3.2388(17) . ?
K3 N5 2.903(4) . ?
K3 N6 2.966(3) . ?
K3 N10 3.003(4) . ?
K3 O5 2.691(4) . ?
K3 O6 2.628(4) . ?
Mg1 N1 2.038(3) . ?
Mg1 N2 2.027(4) . ?
Mg1 N7 2.034(4) . ?
Mg1 N12 2.098(4) . ?
Mg2 N3 2.029(4) . ?
Mg2 N4 2.032(4) . ?
Mg2 N8 2.099(4) . ?
Mg2 N9 2.032(4) . ?
Mg3 N5 2.032(4) . ?
Mg3 N6 2.027(3) . ?
Mg3 N10 2.112(4) . ?
Mg3 N11 2.024(4) . ?
N7 H7 0.8800 . ?
N9 H9 0.8800 . ?
N11 H11 0.8800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.341(10) . ?
C13 H13S 0.9800 . ?
C13 H13T 0.9800 . ?
C13 H13U 0.9800 . ?

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
C2 C1 C3 123.4(4) . . ?
C2 C1 K1 78.8(2) . . ?
C2 C1 Mg1 75.9(2) . . ?
C2 C1 N1 118.1(3) . . ?
C3 C1 K1 106.3(3) . . ?
C3 C1 Mg1 160.2(3) . . ?
Mg1 C1 K1 71.31(10) . . ?
N1 C1 C3 117.6(4) . . ?
N1 C1 K1 75.5(2) . . ?
N1 C1 Mg1 42.63(17) . . ?
C1 C2 C4 121.9(4) . . ?
C1 C2 K1 74.5(2) . . ?
C1 C2 Mg1 76.6(2) . . ?
C1 C2 N2 118.9(3) . . ?
C4 C2 K1 108.1(3) . . ?
C4 C2 Mg1 161.0(3) . . ?
Mg1 C2 K1 70.66(10) . . ?
N2 C2 C4 118.6(4) . . ?
N2 C2 K1 80.4(2) . . ?
N2 C2 Mg1 42.48(18) . . ?
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 . . ?
C6 C5 C7 122.8(4) . . ?
C6 C5 K2 74.3(2) . . ?
C6 C5 Mg2 76.1(2) . . ?
C6 C5 N3 118.6(4) . . ?
C7 C5 K2 111.7(3) . . ?
C7 C5 Mg2 161.0(3) . . ?
Mg2 C5 K2 68.64(9) . . ?
N3 C5 C7 118.1(4) . . ?
N3 C5 K2 77.3(2) . . ?
N3 C5 Mg2 42.89(19) . . ?
C5 C6 C8 122.5(4) . . ?
C5 C6 K2 79.0(3) . . ?
C5 C6 Mg2 76.2(2) . . ?
C5 C6 N4 118.8(4) . . ?
C8 C6 K2 108.6(3) . . ?
C8 C6 Mg2 161.0(3) . . ?
Mg2 C6 K2 69.47(10) . . ?
N4 C6 C8 118.0(4) . . ?
N4 C6 K2 74.2(2) . . ?
N4 C6 Mg2 42.99(18) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C11 122.3(4) . . ?
C10 C9 K3 77.7(2) . . ?
C10 C9 Mg3 76.0(2) . . ?
C10 C9 N5 118.3(4) . . ?
C11 C9 K3 107.5(3) . . ?
C11 C9 Mg3 160.7(3) . . ?
Mg3 C9 K3 68.52(10) . . ?
N5 C9 C11 118.4(4) . . ?
N5 C9 K3 75.4(2) . . ?
N5 C9 Mg3 42.55(19) . . ?
C9 C10 C12 122.6(4) . . ?
C9 C10 K3 75.7(2) . . ?
C9 C10 Mg3 76.4(2) . . ?
C9 C10 N6 118.8(3) . . ?
C12 C10 K3 112.4(3) . . ?
C12 C10 Mg3 160.9(3) . . ?
Mg3 C10 K3 68.24(9) . . ?
N6 C10 C12 118.3(4) . . ?
N6 C10 K3 77.0(2) . . ?
N6 C10 Mg3 42.62(18) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H15A C15 H15B 106.4 . . ?
C16 C15 H15A 106.3 . . ?
C16 C15 H15B 106.3 . . ?
C16 C15 C14 124.2(7) . . ?
C14 C15 H15A 106.3 . . ?
C14 C15 H15B 106.3 . . ?
C15 C16 H16A 106.4 . . ?
C15 C16 H16B 106.4 . . ?
C15 C16 C17 123.8(6) . . ?
H16A C16 H16B 106.5 . . ?
C17 C16 H16A 106.4 . . ?
C17 C16 H16B 106.4 . . ?
C21 C17 C16 118.8(4) . . ?
N7 C17 C16 117.5(5) . . ?
N7 C17 C21 123.5(4) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C18 C19 C20 113.8(8) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C19 113.1(5) . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C17 C21 C20 121.9(4) . . ?
C22 C21 C17 120.1(4) . . ?
C22 C21 C20 117.7(4) . . ?
N8 C22 C21 175.9(6) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
C23 C24 H24A 110.9 . . ?
C23 C24 H24B 110.9 . . ?
C23 C24 C25 104.4(6) . . ?
H24A C24 H24B 108.9 . . ?
C25 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C24 C25 H25A 108.6 . . ?
C24 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 C24 114.7(6) . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C25 C26 H26A 107.9 . . ?
C25 C26 H26B 107.9 . . ?
C25 C26 C27 117.4(6) . . ?
H26A C26 H26B 107.2 . . ?
C27 C26 H26A 107.9 . . ?
C27 C26 H26B 107.9 . . ?
C31 C27 C26 119.7(4) . . ?
N9 C27 C26 117.7(5) . . ?
N9 C27 C31 122.6(4) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C28 C29 C30 112.1(5) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C29 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 C29 113.8(4) . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C27 C31 C30 122.4(4) . . ?
C32 C31 C27 118.7(4) . . ?
C32 C31 C30 118.6(4) . . ?
N10 C32 C31 178.8(6) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 C33 110.1(5) . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C34 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
C34 C35 C36 113.3(5) . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 C35 111.6(4) . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C41 C37 C36 121.2(4) . . ?
N11 C37 C36 115.9(4) . . ?
N11 C37 C41 122.8(4) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
C38 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
C38 C39 C40 111.3(4) . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C39 C40 H40A 108.3 . . ?
C39 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C41 C40 C39 115.9(4) . . ?
C41 C40 H40A 108.3 . . ?
C41 C40 H40B 108.3 . . ?
C37 C41 C40 121.6(4) . . ?
C42 C41 C37 120.6(4) . . ?
C42 C41 C40 117.6(4) . . ?
N12 C42 C41 175.5(5) . . ?
C44 C43 C48 118.2(4) . . ?
N1 C43 C44 123.9(4) . . ?
N1 C43 C48 117.8(4) . . ?
C43 C44 C49 122.6(4) . . ?
C45 C44 C43 119.4(5) . . ?
C45 C44 C49 117.9(5) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.7(6) . . ?
C46 C45 H45 119.2 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.8(5) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C48 121.2(6) . . ?
C48 C47 H47 119.4 . . ?
C43 C48 C52 119.7(4) . . ?
C47 C48 C43 119.7(5) . . ?
C47 C48 C52 120.5(5) . . ?
C44 C49 H49 107.8 . . ?
C44 C49 C50 112.5(5) . . ?
C50 C49 H49 107.8 . . ?
C51 C49 C44 111.7(5) . . ?
C51 C49 H49 107.8 . . ?
C51 C49 C50 109.0(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52 107.8 . . ?
C48 C52 C54 109.4(5) . . ?
C53 C52 C48 114.5(5) . . ?
C53 C52 H52 107.8 . . ?
C53 C52 C54 109.4(6) . . ?
C54 C52 H52 107.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
C52 C54 K1 87.3(3) . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
K1 C54 H54A 162.6 . . ?
K1 C54 H54B 67.2 . . ?
K1 C54 H54C 58.7 . . ?
C60 C55 C56 118.6(4) . . ?
N2 C55 C56 121.4(4) . . ?
N2 C55 C60 119.9(4) . . ?
C55 C56 C61 121.5(4) . . ?
C57 C56 C55 119.0(4) . . ?
C57 C56 C61 119.5(4) . . ?
C56 C57 H57 119.0 . . ?
C58 C57 C56 121.9(5) . . ?
C58 C57 H57 119.0 . . ?
C57 C58 H58 120.7 . . ?
C57 C58 C59 118.6(5) . . ?
C59 C58 H58 120.7 . . ?
C58 C59 H59 118.9 . . ?
C58 C59 C60 122.3(4) . . ?
C60 C59 H59 118.9 . . ?
C55 C60 C64 119.5(4) . . ?
C59 C60 C55 119.2(4) . . ?
C59 C60 C64 121.3(4) . . ?
C56 C61 H61 108.4 . . ?
C56 C61 C62 108.8(6) . . ?
C62 C61 H61 108.4 . . ?
C63 C61 C56 115.8(6) . . ?
C63 C61 H61 108.4 . . ?
C63 C61 C62 106.9(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C60 C64 H64 107.4 . . ?
C60 C64 C66 110.8(3) . . ?
C65 C64 C60 113.7(4) . . ?
C65 C64 H64 107.4 . . ?
C65 C64 C66 109.9(4) . . ?
C66 C64 H64 107.4 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
C64 C66 K1 93.1(3) . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
K1 C66 H66A 47.6 . . ?
K1 C66 H66B 74.1 . . ?
K1 C66 H66C 153.5 . . ?
C68 C67 C72 118.3(4) . . ?
N3 C67 C68 122.4(4) . . ?
N3 C67 C72 119.1(4) . . ?
C67 C68 C73 121.7(4) . . ?
C69 C68 C67 119.5(5) . . ?
C69 C68 C73 118.7(5) . . ?
C68 C69 H69 119.1 . . ?
C70 C69 C68 121.8(6) . . ?
C70 C69 H69 119.1 . . ?
C69 C70 H70 120.4 . . ?
C71 C70 C69 119.1(5) . . ?
C71 C70 H70 120.4 . . ?
C70 C71 H71 119.3 . . ?
C70 C71 C72 121.5(6) . . ?
C72 C71 H71 119.3 . . ?
C67 C72 C76 120.1(4) . . ?
C71 C72 C67 119.6(5) . . ?
C71 C72 C76 120.2(5) . . ?
C68 C73 H73 107.6 . . ?
C68 C73 C74 115.3(6) . . ?
C68 C73 C75 108.6(4) . . ?
C74 C73 H73 107.6 . . ?
C74 C73 C75 109.9(5) . . ?
C75 C73 H73 107.6 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C72 C76 H76 107.5 . . ?
C72 C76 C77 109.6(5) . . ?
C72 C76 C78 115.4(6) . . ?
C77 C76 H76 107.5 . . ?
C77 C76 C78 109.0(7) . . ?
C78 C76 H76 107.5 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
C76 C77 K2 87.9(4) . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
K2 C77 H77A 49.9 . . ?
K2 C77 H77B 75.9 . . ?
K2 C77 H77C 157.8 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C84 118.5(5) . . ?
N4 C79 C80 122.8(5) . . ?
N4 C79 C84 118.6(5) . . ?
C79 C80 C85 121.5(5) . . ?
C81 C80 C79 118.8(6) . . ?
C81 C80 C85 119.6(6) . . ?
C80 C81 H81 119.0 . . ?
C82 C81 C80 121.9(7) . . ?
C82 C81 H81 119.0 . . ?
C81 C82 H82 120.2 . . ?
C83 C82 C81 119.6(7) . . ?
C83 C82 H82 120.2 . . ?
C82 C83 H83 118.5 . . ?
C82 C83 C84 123.1(8) . . ?
C84 C83 H83 118.5 . . ?
C79 C84 C88 120.7(5) . . ?
C83 C84 C79 118.1(7) . . ?
C83 C84 C88 121.0(6) . . ?
C80 C85 H85 108.4 . . ?
C80 C85 C86 113.9(6) . . ?
C80 C85 C87 110.2(5) . . ?
C86 C85 H85 108.4 . . ?
C87 C85 H85 108.4 . . ?
C87 C85 C86 107.4(5) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C84 C88 H88 107.5 . . ?
C84 C88 C89 114.7(6) . . ?
C84 C88 C90 109.3(5) . . ?
C89 C88 H88 107.5 . . ?
C89 C88 C90 110.0(5) . . ?
C90 C88 H88 107.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
C88 C90 K2 84.8(3) . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
K2 C90 H90A 164.9 . . ?
K2 C90 H90B 68.6 . . ?
K2 C90 H90C 59.4 . . ?
C92 C91 C96 118.6(4) . . ?
N5 C91 C92 123.3(4) . . ?
N5 C91 C96 118.0(4) . . ?
C91 C92 C97 122.9(4) . . ?
C93 C92 C91 119.2(5) . . ?
C93 C92 C97 117.7(5) . . ?
C92 C93 H93 119.1 . . ?
C92 C93 C94 121.8(6) . . ?
C94 C93 H93 119.1 . . ?
C93 C94 H94 120.8 . . ?
C95 C94 C93 118.4(5) . . ?
C95 C94 H94 120.8 . . ?
C94 C95 H95 118.7 . . ?
C94 C95 C96 122.5(5) . . ?
C96 C95 H95 118.7 . . ?
C91 C96 C100 119.7(4) . . ?
C95 C96 C91 119.4(5) . . ?
C95 C96 C100 120.8(5) . . ?
C92 C97 H97 107.8 . . ?
C92 C97 C98 112.0(4) . . ?
C92 C97 C99 111.9(6) . . ?
C98 C97 H97 107.8 . . ?
C98 C97 C99 109.5(5) . . ?
C99 C97 H97 107.8 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C96 C100 H100 107.8 . . ?
C96 C100 C101 116.0(5) . . ?
C96 C100 C102 108.1(4) . . ?
C101 C100 H100 107.8 . . ?
C101 C100 C102 109.2(4) . . ?
C102 C100 H100 107.8 . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
C100 C102 K3 88.9(3) . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
K3 C102 H10D 49.4 . . ?
K3 C102 H10E 75.5 . . ?
K3 C102 H10F 156.9 . . ?
C104 C103 C108 119.4(4) . . ?
C104 C103 N6 119.3(4) . . ?
N6 C103 C108 121.3(4) . . ?
C103 C104 C109 120.5(4) . . ?
C105 C104 C103 118.8(5) . . ?
C105 C104 C109 120.7(4) . . ?
C104 C105 H105 119.3 . . ?
C106 C105 C104 121.4(5) . . ?
C106 C105 H105 119.3 . . ?
C105 C106 H106 120.2 . . ?
C107 C106 C105 119.6(5) . . ?
C107 C106 H106 120.2 . . ?
C106 C107 H107 119.3 . . ?
C106 C107 C108 121.5(5) . . ?
C108 C107 H107 119.3 . . ?
C103 C108 C112 121.5(4) . . ?
C107 C108 C103 119.1(4) . . ?
C107 C108 C112 119.3(4) . . ?
C104 C109 H109 106.9 . . ?
C104 C109 C110 113.7(5) . . ?
C104 C109 C111 111.2(4) . . ?
C110 C109 H109 106.9 . . ?
C111 C109 H109 106.9 . . ?
C111 C109 C110 111.0(6) . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C108 C112 H112 107.6 . . ?
C108 C112 C113 112.1(4) . . ?
C108 C112 C114 113.4(4) . . ?
C113 C112 H112 107.6 . . ?
C113 C112 C114 108.3(4) . . ?
C114 C112 H112 107.6 . . ?
C112 C113 H11J 109.5 . . ?
C112 C113 H11K 109.5 . . ?
C112 C113 H11L 109.5 . . ?
H11J C113 H11K 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C112 C114 H11M 109.5 . . ?
C112 C114 H11N 109.5 . . ?
C112 C114 H11O 109.5 . . ?
H11M C114 H11N 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
H11P C115 H11Q 108.3 . . ?
C116 C115 H11P 109.9 . . ?
C116 C115 H11Q 109.9 . . ?
O1 C115 H11P 109.9 . . ?
O1 C115 H11Q 109.9 . . ?
O1 C115 C116 108.7(7) . . ?
C115 C116 H11R 111.3 . . ?
C115 C116 H11S 111.3 . . ?
C115 C116 C117 102.5(7) . . ?
H11R C116 H11S 109.2 . . ?
C117 C116 H11R 111.3 . . ?
C117 C116 H11S 111.3 . . ?
C116 C117 H11T 111.5 . . ?
C116 C117 H11U 111.5 . . ?
C116 C117 C118 101.3(7) . . ?
H11T C117 H11U 109.3 . . ?
C118 C117 H11T 111.5 . . ?
C118 C117 H11U 111.5 . . ?
C117 C118 H11V 110.6 . . ?
C117 C118 H11W 110.6 . . ?
H11V C118 H11W 108.8 . . ?
O1 C118 C117 105.6(7) . . ?
O1 C118 H11V 110.6 . . ?
O1 C118 H11W 110.6 . . ?
H11X C119 H11Y 108.1 . . ?
C120 C119 H11X 109.6 . . ?
C120 C119 H11Y 109.6 . . ?
C120 C119 K1 125.3(5) . . ?
K1 C119 H11X 67.7 . . ?
K1 C119 H11Y 123.4 . . ?
O2 C119 H11X 109.6 . . ?
O2 C119 H11Y 109.6 . . ?
O2 C119 C120 110.1(5) . . ?
O2 C119 K1 41.9(2) . . ?
C119 C120 H12D 111.3 . . ?
C119 C120 H12E 111.3 . . ?
C119 C120 C121 102.4(6) . . ?
H12D C120 H12E 109.2 . . ?
C121 C120 H12D 111.3 . . ?
C121 C120 H12E 111.3 . . ?
C120 C121 H12F 110.9 . . ?
C120 C121 H12G 110.9 . . ?
H12F C121 H12G 108.9 . . ?
C122 C121 C120 104.4(8) . . ?
C122 C121 H12F 110.9 . . ?
C122 C121 H12G 110.9 . . ?
C121 C122 H12H 110.7 . . ?
C121 C122 H12I 110.7 . . ?
H12H C122 H12I 108.8 . . ?
O2 C122 C121 105.4(8) . . ?
O2 C122 H12H 110.7 . . ?
O2 C122 H12I 110.7 . . ?
H12J C123 H12K 108.8 . . ?
C124 C123 H12J 110.7 . . ?
C124 C123 H12K 110.7 . . ?
O3 C123 H12J 110.7 . . ?
O3 C123 H12K 110.7 . . ?
O3 C123 C124 105.2(10) . . ?
C123 C124 H12L 110.9 . . ?
C123 C124 H12M 110.9 . . ?
H12L C124 H12M 108.9 . . ?
C125 C124 C123 104.4(10) . . ?
C125 C124 H12L 110.9 . . ?
C125 C124 H12M 110.9 . . ?
C124 C125 H12N 110.3 . . ?
C124 C125 H12O 110.3 . . ?
C124 C125 C126 107.0(9) . . ?
H12N C125 H12O 108.6 . . ?
C126 C125 H12N 110.3 . . ?
C126 C125 H12O 110.3 . . ?
C125 C126 H12P 110.8 . . ?
C125 C126 H12Q 110.8 . . ?
H12P C126 H12Q 108.8 . . ?
O3 C126 C125 104.9(10) . . ?
O3 C126 H12P 110.8 . . ?
O3 C126 H12Q 110.8 . . ?
H12R C127 H12S 108.7 . . ?
C128 C127 H12R 110.6 . . ?
C128 C127 H12S 110.6 . . ?
O4 C127 H12R 110.6 . . ?
O4 C127 H12S 110.6 . . ?
O4 C127 C128 105.7(5) . . ?
C127 C128 H12T 110.9 . . ?
C127 C128 H12U 110.9 . . ?
C127 C128 C129 104.2(4) . . ?
H12T C128 H12U 108.9 . . ?
C129 C128 H12T 110.9 . . ?
C129 C128 H12U 110.9 . . ?
C128 C129 H12V 111.3 . . ?
C128 C129 H12W 111.3 . . ?
H12V C129 H12W 109.2 . . ?
C130 C129 C128 102.2(4) . . ?
C130 C129 H12V 111.3 . . ?
C130 C129 H12W 111.3 . . ?
C129 C130 H13A 110.5 . . ?
C129 C130 H13B 110.5 . . ?
H13A C130 H13B 108.7 . . ?
O4 C130 C129 106.1(4) . . ?
O4 C130 H13A 110.5 . . ?
O4 C130 H13B 110.5 . . ?
H13C C131 H13D 108.6 . . ?
C132 C131 H13C 110.3 . . ?
C132 C131 H13D 110.3 . . ?
C132 C131 O5 107.0(8) . . ?
O5 C131 H13C 110.3 . . ?
O5 C131 H13D 110.3 . . ?
C131 C132 H13E 109.6 . . ?
C131 C132 H13F 109.6 . . ?
C131 C132 C133 110.4(7) . . ?
H13E C132 H13F 108.1 . . ?
C133 C132 H13E 109.6 . . ?
C133 C132 H13F 109.6 . . ?
C132 C133 H13G 111.0 . . ?
C132 C133 H13H 111.0 . . ?
C132 C133 C134 103.7(7) . . ?
H13G C133 H13H 109.0 . . ?
C134 C133 H13G 111.0 . . ?
C134 C133 H13H 111.0 . . ?
C133 C134 H13I 109.8 . . ?
C133 C134 H13J 109.8 . . ?
C133 C134 K3 145.8(7) . . ?
H13I C134 H13J 108.2 . . ?
K3 C134 H13I 102.5 . . ?
K3 C134 H13J 68.7 . . ?
O5 C134 C133 109.4(7) . . ?
O5 C134 H13I 109.8 . . ?
O5 C134 H13J 109.8 . . ?
O5 C134 K3 46.9(3) . . ?
H13K C135 H13L 108.6 . . ?
C136 C135 H13K 110.3 . . ?
C136 C135 H13L 110.3 . . ?
O6 C135 H13K 110.3 . . ?
O6 C135 H13L 110.3 . . ?
O6 C135 C136 106.9(6) . . ?
C135 C136 H13M 111.5 . . ?
C135 C136 H13N 111.5 . . ?
H13M C136 H13N 109.4 . . ?
C137 C136 C135 101.2(6) . . ?
C137 C136 H13M 111.5 . . ?
C137 C136 H13N 111.5 . . ?
C136 C137 H13O 110.7 . . ?
C136 C137 H13P 110.7 . . ?
H13O C137 H13P 108.8 . . ?
C138 C137 C136 105.2(6) . . ?
C138 C137 H13O 110.7 . . ?
C138 C137 H13P 110.7 . . ?
C137 C138 H13Q 109.6 . . ?
C137 C138 H13R 109.6 . . ?
C137 C138 K3 153.0(5) . . ?
H13Q C138 H13R 108.1 . . ?
K3 C138 H13Q 84.6 . . ?
K3 C138 H13R 86.2 . . ?
O6 C138 C137 110.3(6) . . ?
O6 C138 H13Q 109.6 . . ?
O6 C138 H13R 109.6 . . ?
O6 C138 K3 42.7(3) . . ?
C1 K1 C2 26.70(12) . . ?
C1 K1 C54 80.11(16) . . ?
C1 K1 C66 105.32(13) . . ?
C1 K1 C119 159.39(13) . . ?
C1 K1 Mg1 53.72(8) . . ?
C1 K1 N2 47.33(10) . . ?
C1 K1 N12 89.79(10) . . ?
C2 K1 C54 106.77(15) . . ?
C2 K1 C66 78.63(12) . . ?
C2 K1 C119 143.24(12) . . ?
C2 K1 Mg1 53.19(8) . . ?
C2 K1 N2 27.43(10) . . ?
C2 K1 N12 87.44(10) . . ?
C54 K1 C119 102.66(17) . . ?
C54 K1 Mg1 90.61(11) . . ?
C54 K1 N12 92.12(15) . . ?
C66 K1 C54 174.35(16) . . ?
C66 K1 C119 71.71(13) . . ?
C66 K1 Mg1 91.43(9) . . ?
C66 K1 N12 86.40(11) . . ?
Mg1 K1 C119 105.68(10) . . ?
Mg1 K1 N12 36.49(7) . . ?
N1 K1 C1 28.50(11) . . ?
N1 K1 C2 48.10(11) . . ?
N1 K1 C54 64.60(14) . . ?
N1 K1 C66 119.60(11) . . ?
N1 K1 C119 134.89(13) . . ?
N1 K1 Mg1 37.35(7) . . ?
N1 K1 N2 54.22(9) . . ?
N1 K1 N12 67.85(9) . . ?
N2 K1 C54 118.74(13) . . ?
N2 K1 C66 65.38(11) . . ?
N2 K1 C119 117.01(11) . . ?
N2 K1 Mg1 36.66(7) . . ?
N2 K1 N12 63.80(9) . . ?
N12 K1 C119 69.79(12) . . ?
O1 K1 C1 96.55(13) . . ?
O1 K1 C2 100.32(13) . . ?
O1 K1 C54 84.42(17) . . ?
O1 K1 C66 96.37(14) . . ?
O1 K1 C119 104.03(14) . . ?
O1 K1 Mg1 150.25(11) . . ?
O1 K1 N1 116.51(13) . . ?
O1 K1 N2 124.04(12) . . ?
O1 K1 N12 172.13(13) . . ?
O2 K1 C1 169.72(14) . . ?
O2 K1 C2 161.95(13) . . ?
O2 K1 C54 90.44(17) . . ?
O2 K1 C66 84.03(13) . . ?
O2 K1 C119 20.63(13) . . ?
O2 K1 Mg1 122.98(10) . . ?
O2 K1 N1 142.29(13) . . ?
O2 K1 N2 137.45(11) . . ?
O2 K1 N12 86.50(12) . . ?
O2 K1 O1 86.46(14) . . ?
C5 K2 C77 77.25(15) . . ?
C5 K2 C90 105.66(15) . . ?
C5 K2 Mg2 53.74(8) . . ?
C5 K2 N3 27.80(10) . . ?
C5 K2 N8 90.70(11) . . ?
C6 K2 C5 26.64(13) . . ?
C6 K2 C77 103.83(16) . . ?
C6 K2 C90 79.03(15) . . ?
C6 K2 Mg2 54.14(8) . . ?
C6 K2 N3 47.88(11) . . ?
C6 K2 N8 91.73(11) . . ?
C77 K2 C90 174.08(16) . . ?
Mg2 K2 C77 92.45(12) . . ?
Mg2 K2 C90 93.41(11) . . ?
N3 K2 C77 64.41(14) . . ?
N3 K2 C90 120.46(14) . . ?
N3 K2 Mg2 37.50(7) . . ?
N3 K2 N8 67.53(11) . . ?
N4 K2 C5 48.43(11) . . ?
N4 K2 C6 28.62(11) . . ?
N4 K2 C77 119.76(14) . . ?
N4 K2 C90 65.09(13) . . ?
N4 K2 Mg2 37.99(7) . . ?
N4 K2 N3 55.39(10) . . ?
N4 K2 N8 68.91(11) . . ?
N8 K2 C77 91.33(16) . . ?
N8 K2 C90 93.77(14) . . ?
N8 K2 Mg2 38.49(8) . . ?
O3 K2 C5 163.6(2) . . ?
O3 K2 C6 164.6(2) . . ?
O3 K2 C77 89.4(2) . . ?
O3 K2 C90 88.5(2) . . ?
O3 K2 Mg2 118.52(15) . . ?
O3 K2 N3 136.68(18) . . ?
O3 K2 N4 136.70(18) . . ?
O3 K2 N8 80.04(16) . . ?
O4 K2 C5 98.63(12) . . ?
O4 K2 C6 94.65(12) . . ?
O4 K2 C77 94.99(16) . . ?
O4 K2 C90 79.53(14) . . ?
O4 K2 Mg2 148.79(10) . . ?
O4 K2 N3 122.63(11) . . ?
O4 K2 N4 114.37(12) . . ?
O4 K2 N8 169.69(13) . . ?
O4 K2 O3 91.86(17) . . ?
C9 K3 C10 26.67(12) . . ?
C9 K3 C102 78.03(14) . . ?
C9 K3 C134 173.79(19) . . ?
C9 K3 C138 113.4(2) . . ?
C9 K3 Mg3 54.58(8) . . ?
C9 K3 N6 47.95(11) . . ?
C9 K3 N10 93.59(11) . . ?
C10 K3 C102 104.69(14) . . ?
C10 K3 C134 154.93(17) . . ?
C10 K3 C138 115.83(16) . . ?
C10 K3 Mg3 54.29(8) . . ?
C10 K3 N6 27.95(10) . . ?
C10 K3 N10 90.97(11) . . ?
C102 K3 C134 99.52(18) . . ?
C102 K3 C138 86.13(18) . . ?
C134 K3 C138 71.9(3) . . ?
Mg3 K3 C102 90.01(9) . . ?
Mg3 K3 C134 120.07(18) . . ?
Mg3 K3 C138 167.98(19) . . ?
N5 K3 C9 28.22(11) . . ?
N5 K3 C10 48.02(11) . . ?
N5 K3 C102 63.12(12) . . ?
N5 K3 C134 145.70(17) . . ?
N5 K3 C138 131.0(2) . . ?
N5 K3 Mg3 38.14(7) . . ?
N5 K3 N6 55.00(10) . . ?
N5 K3 N10 71.83(10) . . ?
N6 K3 C102 118.09(12) . . ?
N6 K3 C134 130.66(18) . . ?
N6 K3 C138 136.63(14) . . ?
N6 K3 Mg3 37.81(7) . . ?
N6 K3 N10 66.64(10) . . ?
N10 K3 C102 94.02(13) . . ?
N10 K3 C134 80.84(19) . . ?
N10 K3 C138 152.30(18) . . ?
N10 K3 Mg3 39.34(8) . . ?
O5 K3 C9 155.50(14) . . ?
O5 K3 C10 175.81(13) . . ?
O5 K3 C102 77.63(15) . . ?
O5 K3 C134 22.09(17) . . ?
O5 K3 C138 67.58(18) . . ?
O5 K3 Mg3 122.64(11) . . ?
O5 K3 N5 132.06(13) . . ?
O5 K3 N6 147.86(12) . . ?
O5 K3 N10 85.36(12) . . ?
O6 K3 C9 103.14(16) . . ?
O6 K3 C10 98.16(14) . . ?
O6 K3 C102 102.00(16) . . ?
O6 K3 C134 82.9(2) . . ?
O6 K3 C138 21.00(16) . . ?
O6 K3 Mg3 152.22(12) . . ?
O6 K3 N5 127.92(16) . . ?
O6 K3 N6 115.92(13) . . ?
O6 K3 N10 158.82(17) . . ?
O6 K3 O5 84.66(15) . . ?
C1 Mg1 K1 54.97(9) . . ?
C2 Mg1 C1 27.44(13) . . ?
C2 Mg1 K1 56.15(9) . . ?
N1 Mg1 C1 28.14(14) . . ?
N1 Mg1 C2 55.42(13) . . ?
N1 Mg1 K1 58.99(10) . . ?
N1 Mg1 N12 115.95(17) . . ?
N2 Mg1 C1 55.67(13) . . ?
N2 Mg1 C2 28.29(13) . . ?
N2 Mg1 K1 63.72(10) . . ?
N2 Mg1 N1 83.37(14) . . ?
N2 Mg1 N7 138.74(17) . . ?
N2 Mg1 N12 110.85(15) . . ?
N7 Mg1 C1 121.95(14) . . ?
N7 Mg1 C2 135.01(14) . . ?
N7 Mg1 K1 154.74(13) . . ?
N7 Mg1 N1 105.87(15) . . ?
N7 Mg1 N12 101.04(16) . . ?
N12 Mg1 C1 126.49(15) . . ?
N12 Mg1 C2 123.92(14) . . ?
N12 Mg1 K1 72.38(12) . . ?
C5 Mg2 K2 57.63(8) . . ?
C6 Mg2 C5 27.68(13) . . ?
C6 Mg2 K2 56.39(9) . . ?
N3 Mg2 C5 28.69(13) . . ?
N3 Mg2 C6 56.25(14) . . ?
N3 Mg2 K2 63.92(11) . . ?
N3 Mg2 N4 84.32(15) . . ?
N3 Mg2 N8 109.71(18) . . ?
N3 Mg2 N9 139.22(18) . . ?
N4 Mg2 C5 56.15(14) . . ?
N4 Mg2 C6 28.62(14) . . ?
N4 Mg2 K2 60.27(11) . . ?
N4 Mg2 N8 109.24(17) . . ?
N4 Mg2 N9 108.06(17) . . ?
N8 Mg2 C5 120.77(16) . . ?
N8 Mg2 C6 120.70(16) . . ?
N8 Mg2 K2 65.91(13) . . ?
N9 Mg2 C5 136.45(16) . . ?
N9 Mg2 C6 124.31(16) . . ?
N9 Mg2 K2 155.79(14) . . ?
N9 Mg2 N8 102.60(19) . . ?
C9 Mg3 K3 56.90(9) . . ?
C10 Mg3 C9 27.57(12) . . ?
C10 Mg3 K3 57.46(8) . . ?
N5 Mg3 C9 28.18(13) . . ?
N5 Mg3 C10 55.66(13) . . ?
N5 Mg3 K3 61.95(11) . . ?
N5 Mg3 N10 113.48(16) . . ?
N6 Mg3 C9 55.95(13) . . ?
N6 Mg3 C10 28.45(13) . . ?
N6 Mg3 K3 63.77(9) . . ?
N6 Mg3 N5 83.80(14) . . ?
N6 Mg3 N10 104.74(15) . . ?
N10 Mg3 C9 120.66(14) . . ?
N10 Mg3 C10 117.25(14) . . ?
N10 Mg3 K3 64.30(12) . . ?
N11 Mg3 C9 126.93(14) . . ?
N11 Mg3 C10 136.71(14) . . ?
N11 Mg3 K3 160.13(13) . . ?
N11 Mg3 N5 111.55(16) . . ?
N11 Mg3 N6 135.90(16) . . ?
N11 Mg3 N10 105.80(16) . . ?
C1 N1 K1 76.0(2) . . ?
C1 N1 Mg1 109.2(3) . . ?
C43 N1 C1 120.8(3) . . ?
C43 N1 K1 137.6(3) . . ?
C43 N1 Mg1 119.5(3) . . ?
Mg1 N1 K1 83.66(12) . . ?
C2 N2 K1 72.2(2) . . ?
C2 N2 Mg1 109.2(3) . . ?
C55 N2 C2 116.6(3) . . ?
C55 N2 K1 134.3(2) . . ?
C55 N2 Mg1 129.0(3) . . ?
Mg1 N2 K1 79.62(11) . . ?
C5 N3 K2 74.9(2) . . ?
C5 N3 Mg2 108.4(3) . . ?
C67 N3 C5 118.2(3) . . ?
C67 N3 K2 134.5(3) . . ?
C67 N3 Mg2 127.5(3) . . ?
Mg2 N3 K2 78.58(11) . . ?
C6 N4 K2 77.2(2) . . ?
C6 N4 Mg2 108.4(3) . . ?
C79 N4 C6 119.5(4) . . ?
C79 N4 K2 136.7(3) . . ?
C79 N4 Mg2 122.3(3) . . ?
Mg2 N4 K2 81.74(13) . . ?
C9 N5 K3 76.4(2) . . ?
C9 N5 Mg3 109.3(3) . . ?
C91 N5 C9 120.8(4) . . ?
C91 N5 K3 137.7(3) . . ?
C91 N5 Mg3 121.3(3) . . ?
Mg3 N5 K3 79.91(12) . . ?
C10 N6 K3 75.0(2) . . ?
C10 N6 Mg3 108.9(3) . . ?
C103 N6 C10 116.7(3) . . ?
C103 N6 K3 138.7(2) . . ?
C103 N6 Mg3 126.3(2) . . ?
Mg3 N6 K3 78.42(10) . . ?
C17 N7 Mg1 140.4(3) . . ?
C17 N7 H7 109.8 . . ?
Mg1 N7 H7 109.8 . . ?
C22 N8 K2 126.5(4) . . ?
C22 N8 Mg2 156.8(4) . . ?
Mg2 N8 K2 75.60(12) . . ?
C27 N9 Mg2 140.2(4) . . ?
C27 N9 H9 109.9 . . ?
Mg2 N9 H9 109.9 . . ?
C32 N10 K3 126.0(3) . . ?
C32 N10 Mg3 157.6(4) . . ?
Mg3 N10 K3 76.36(12) . . ?
C37 N11 Mg3 139.9(3) . . ?
C37 N11 H11 110.0 . . ?
Mg3 N11 H11 110.0 . . ?
C42 N12 K1 131.7(3) . . ?
C42 N12 Mg1 155.4(4) . . ?
Mg1 N12 K1 71.13(11) . . ?
C115 O1 C118 108.1(5) . . ?
C115 O1 K1 124.7(4) . . ?
C118 O1 K1 126.1(4) . . ?
C119 O2 C122 106.0(5) . . ?
C119 O2 K1 117.5(3) . . ?
C122 O2 K1 125.1(5) . . ?
C123 O3 C126 110.2(7) . . ?
C123 O3 K2 121.6(6) . . ?
C126 O3 K2 126.0(7) . . ?
C127 O4 C130 110.2(4) . . ?
C127 O4 K2 122.6(3) . . ?
C130 O4 K2 124.7(3) . . ?
C131 O5 K3 139.2(5) . . ?
C134 O5 C131 107.3(6) . . ?
C134 O5 K3 111.0(4) . . ?
C135 O6 K3 136.1(4) . . ?
C138 O6 C135 107.6(5) . . ?
C138 O6 K3 116.3(4) . . ?
C15 C14 H14A 103.7 . . ?
C15 C14 H14B 103.7 . . ?
H14A C14 H14B 105.3 . . ?
C13 C14 C15 134.2(7) . . ?
C13 C14 H14A 103.7 . . ?
C13 C14 H14B 103.7 . . ?
C14 C13 H13S 109.5 . . ?
C14 C13 H13T 109.5 . . ?
C14 C13 H13U 109.5 . . ?
H13S C13 H13T 109.5 . . ?
H13S C13 H13U 109.5 . . ?
H13T C13 H13U 109.5 . . ?

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
C1 C2 N2 C55 -162.6(4) . . . . ?
C1 C2 N2 K1 66.2(3) . . . . ?
C1 C2 N2 Mg1 -5.6(5) . . . . ?
C2 C1 N1 C43 153.9(4) . . . . ?
C2 C1 N1 K1 -68.6(4) . . . . ?
C2 C1 N1 Mg1 9.4(5) . . . . ?
C3 C1 C2 C4 -0.3(7) . . . . ?
C3 C1 C2 K1 -102.2(4) . . . . ?
C3 C1 C2 Mg1 -175.5(4) . . . . ?
C3 C1 C2 N2 -171.6(4) . . . . ?
C3 C1 N1 C43 -36.5(5) . . . . ?
C3 C1 N1 K1 101.0(4) . . . . ?
C3 C1 N1 Mg1 179.0(3) . . . . ?
C4 C2 N2 C55 25.8(5) . . . . ?
C4 C2 N2 K1 -105.4(4) . . . . ?
C4 C2 N2 Mg1 -177.2(3) . . . . ?
C5 C6 N4 C79 155.6(4) . . . . ?
C5 C6 N4 K2 -67.6(4) . . . . ?
C5 C6 N4 Mg2 9.0(5) . . . . ?
C6 C5 N3 C67 -163.2(4) . . . . ?
C6 C5 N3 K2 64.0(3) . . . . ?
C6 C5 N3 Mg2 -8.2(5) . . . . ?
C7 C5 C6 C8 0.8(7) . . . . ?
C7 C5 C6 K2 106.0(4) . . . . ?
C7 C5 C6 Mg2 177.4(4) . . . . ?
C7 C5 C6 N4 171.0(4) . . . . ?
C7 C5 N3 C67 24.8(5) . . . . ?
C7 C5 N3 K2 -108.0(3) . . . . ?
C7 C5 N3 Mg2 179.8(3) . . . . ?
C8 C6 N4 C79 -33.8(6) . . . . ?
C8 C6 N4 K2 103.0(4) . . . . ?
C8 C6 N4 Mg2 179.7(3) . . . . ?
C9 C10 N6 C103 157.2(4) . . . . ?
C9 C10 N6 K3 -65.4(3) . . . . ?
C9 C10 N6 Mg3 6.4(4) . . . . ?
C10 C9 N5 C91 -155.1(4) . . . . ?
C10 C9 N5 K3 67.0(3) . . . . ?
C10 C9 N5 Mg3 -7.0(4) . . . . ?
C11 C9 C10 C12 -4.6(6) . . . . ?
C11 C9 C10 K3 103.0(4) . . . . ?
C11 C9 C10 Mg3 173.6(4) . . . . ?
C11 C9 C10 N6 169.2(4) . . . . ?
C11 C9 N5 C91 35.7(6) . . . . ?
C11 C9 N5 K3 -102.2(4) . . . . ?
C11 C9 N5 Mg3 -176.2(3) . . . . ?
C12 C10 N6 C103 -28.7(5) . . . . ?
C12 C10 N6 K3 108.7(3) . . . . ?
C12 C10 N6 Mg3 -179.5(3) . . . . ?
C15 C16 C17 C21 164.5(8) . . . . ?
C15 C16 C17 N7 -21.2(11) . . . . ?
C16 C15 C14 C13 -159.1(17) . . . . ?
C16 C17 C21 C20 178.5(6) . . . . ?
C16 C17 C21 C22 -7.8(8) . . . . ?
C16 C17 N7 Mg1 21.7(9) . . . . ?
C18 C19 C20 C21 173.5(6) . . . . ?
C19 C20 C21 C17 76.8(7) . . . . ?
C19 C20 C21 C22 -97.1(6) . . . . ?
C21 C17 N7 Mg1 -164.4(4) . . . . ?
C23 C24 C25 C26 60.0(9) . . . . ?
C24 C25 C26 C27 -174.1(6) . . . . ?
C25 C26 C27 C31 149.4(6) . . . . ?
C25 C26 C27 N9 -32.5(9) . . . . ?
C26 C27 C31 C30 -177.2(5) . . . . ?
C26 C27 C31 C32 -2.8(7) . . . . ?
C26 C27 N9 Mg2 26.6(8) . . . . ?
C28 C29 C30 C31 -175.1(5) . . . . ?
C29 C30 C31 C27 73.7(6) . . . . ?
C29 C30 C31 C32 -100.7(5) . . . . ?
C31 C27 N9 Mg2 -155.3(4) . . . . ?
C33 C34 C35 C36 174.9(6) . . . . ?
C34 C35 C36 C37 174.1(5) . . . . ?
C35 C36 C37 C41 104.4(5) . . . . ?
C35 C36 C37 N11 -73.8(5) . . . . ?
C36 C37 C41 C40 -175.4(4) . . . . ?
C36 C37 C41 C42 -1.1(7) . . . . ?
C36 C37 N11 Mg3 -1.4(7) . . . . ?
C38 C39 C40 C41 177.2(4) . . . . ?
C39 C40 C41 C37 -76.4(5) . . . . ?
C39 C40 C41 C42 109.1(5) . . . . ?
C41 C37 N11 Mg3 -179.5(4) . . . . ?
C43 C44 C45 C46 2.2(9) . . . . ?
C43 C44 C49 C50 126.9(5) . . . . ?
C43 C44 C49 C51 -110.1(5) . . . . ?
C43 C48 C52 C53 159.1(6) . . . . ?
C43 C48 C52 C54 -77.8(6) . . . . ?
C44 C43 C48 C47 -1.4(7) . . . . ?
C44 C43 C48 C52 174.5(4) . . . . ?
C44 C43 N1 C1 -49.9(6) . . . . ?
C44 C43 N1 K1 -153.5(3) . . . . ?
C44 C43 N1 Mg1 91.1(4) . . . . ?
C44 C45 C46 C47 -2.9(10) . . . . ?
C45 C44 C49 C50 -56.3(7) . . . . ?
C45 C44 C49 C51 66.7(6) . . . . ?
C45 C46 C47 C48 1.5(10) . . . . ?
C46 C47 C48 C43 0.7(9) . . . . ?
C46 C47 C48 C52 -175.1(6) . . . . ?
C47 C48 C52 C53 -25.1(8) . . . . ?
C47 C48 C52 C54 98.1(6) . . . . ?
C48 C43 C44 C45 0.0(7) . . . . ?
C48 C43 C44 C49 176.8(4) . . . . ?
C48 C43 N1 C1 133.8(4) . . . . ?
C48 C43 N1 K1 30.2(6) . . . . ?
C48 C43 N1 Mg1 -85.2(4) . . . . ?
C48 C52 C54 K1 103.2(4) . . . . ?
C49 C44 C45 C46 -174.8(5) . . . . ?
C53 C52 C54 K1 -130.6(5) . . . . ?
C55 C56 C57 C58 -3.0(8) . . . . ?
C55 C56 C61 C62 116.4(7) . . . . ?
C55 C56 C61 C63 -123.2(7) . . . . ?
C55 C60 C64 C65 -149.2(4) . . . . ?
C55 C60 C64 C66 86.4(4) . . . . ?
C56 C55 C60 C59 -6.0(6) . . . . ?
C56 C55 C60 C64 175.4(4) . . . . ?
C56 C55 N2 C2 63.5(5) . . . . ?
C56 C55 N2 K1 154.1(3) . . . . ?
C56 C55 N2 Mg1 -88.1(4) . . . . ?
C56 C57 C58 C59 -1.9(8) . . . . ?
C57 C56 C61 C62 -61.7(8) . . . . ?
C57 C56 C61 C63 58.6(9) . . . . ?
C57 C58 C59 C60 2.9(7) . . . . ?
C58 C59 C60 C55 1.1(6) . . . . ?
C58 C59 C60 C64 179.7(4) . . . . ?
C59 C60 C64 C65 32.2(5) . . . . ?
C59 C60 C64 C66 -92.2(5) . . . . ?
C60 C55 C56 C57 6.9(6) . . . . ?
C60 C55 C56 C61 -171.2(5) . . . . ?
C60 C55 N2 C2 -119.3(4) . . . . ?
C60 C55 N2 K1 -28.8(5) . . . . ?
C60 C55 N2 Mg1 89.0(4) . . . . ?
C60 C64 C66 K1 -101.2(3) . . . . ?
C61 C56 C57 C58 175.1(5) . . . . ?
C65 C64 C66 K1 132.3(3) . . . . ?
C67 C68 C69 C70 -1.7(8) . . . . ?
C67 C68 C73 C74 -140.7(5) . . . . ?
C67 C68 C73 C75 95.5(5) . . . . ?
C67 C72 C76 C77 80.1(6) . . . . ?
C67 C72 C76 C78 -156.4(6) . . . . ?
C68 C67 C72 C71 0.0(6) . . . . ?
C68 C67 C72 C76 -176.3(4) . . . . ?
C68 C67 N3 C5 58.9(5) . . . . ?
C68 C67 N3 K2 155.4(3) . . . . ?
C68 C67 N3 Mg2 -90.8(5) . . . . ?
C68 C69 C70 C71 -1.2(9) . . . . ?
C69 C68 C73 C74 43.2(7) . . . . ?
C69 C68 C73 C75 -80.6(6) . . . . ?
C69 C70 C71 C72 3.5(9) . . . . ?
C70 C71 C72 C67 -2.9(8) . . . . ?
C70 C71 C72 C76 173.5(5) . . . . ?
C71 C72 C76 C77 -96.3(6) . . . . ?
C71 C72 C76 C78 27.3(8) . . . . ?
C72 C67 C68 C69 2.2(7) . . . . ?
C72 C67 C68 C73 -173.9(4) . . . . ?
C72 C67 N3 C5 -125.6(4) . . . . ?
C72 C67 N3 K2 -29.1(5) . . . . ?
C72 C67 N3 Mg2 84.7(5) . . . . ?
C72 C76 C77 K2 -104.8(4) . . . . ?
C73 C68 C69 C70 174.5(5) . . . . ?
C78 C76 C77 K2 128.0(5) . . . . ?
C79 C80 C81 C82 2.3(9) . . . . ?
C79 C80 C85 C86 122.0(6) . . . . ?
C79 C80 C85 C87 -117.3(5) . . . . ?
C79 C84 C88 C89 155.3(5) . . . . ?
C79 C84 C88 C90 -80.6(6) . . . . ?
C80 C79 C84 C83 2.6(7) . . . . ?
C80 C79 C84 C88 176.6(4) . . . . ?
C80 C79 N4 C6 -55.0(6) . . . . ?
C80 C79 N4 K2 -158.2(3) . . . . ?
C80 C79 N4 Mg2 86.8(5) . . . . ?
C80 C81 C82 C83 -0.7(11) . . . . ?
C81 C80 C85 C86 -60.9(7) . . . . ?
C81 C80 C85 C87 59.8(6) . . . . ?
C81 C82 C83 C84 0.1(12) . . . . ?
C82 C83 C84 C79 -1.0(10) . . . . ?
C82 C83 C84 C88 -175.0(7) . . . . ?
C83 C84 C88 C89 -30.9(8) . . . . ?
C83 C84 C88 C90 93.2(6) . . . . ?
C84 C79 C80 C81 -3.2(7) . . . . ?
C84 C79 C80 C85 173.9(4) . . . . ?
C84 C79 N4 C6 129.1(4) . . . . ?
C84 C79 N4 K2 25.9(6) . . . . ?
C84 C79 N4 Mg2 -89.2(5) . . . . ?
C84 C88 C90 K2 103.4(4) . . . . ?
C85 C80 C81 C82 -174.9(6) . . . . ?
C89 C88 C90 K2 -129.8(6) . . . . ?
C91 C92 C93 C94 -1.3(8) . . . . ?
C91 C92 C97 C98 108.5(5) . . . . ?
C91 C92 C97 C99 -128.1(6) . . . . ?
C91 C96 C100 C101 -162.6(4) . . . . ?
C91 C96 C100 C102 74.5(5) . . . . ?
C92 C91 C96 C95 3.0(7) . . . . ?
C92 C91 C96 C100 -173.5(4) . . . . ?
C92 C91 N5 C9 49.6(6) . . . . ?
C92 C91 N5 K3 154.0(3) . . . . ?
C92 C91 N5 Mg3 -94.7(5) . . . . ?
C92 C93 C94 C95 2.6(9) . . . . ?
C93 C92 C97 C98 -67.3(6) . . . . ?
C93 C92 C97 C99 56.1(7) . . . . ?
C93 C94 C95 C96 -1.0(9) . . . . ?
C94 C95 C96 C91 -1.7(8) . . . . ?
C94 C95 C96 C100 174.7(5) . . . . ?
C95 C96 C100 C101 21.0(7) . . . . ?
C95 C96 C100 C102 -101.9(5) . . . . ?
C96 C91 C92 C93 -1.5(6) . . . . ?
C96 C91 C92 C97 -177.2(4) . . . . ?
C96 C91 N5 C9 -134.0(4) . . . . ?
C96 C91 N5 K3 -29.6(6) . . . . ?
C96 C91 N5 Mg3 81.7(4) . . . . ?
C96 C100 C102 K3 -103.8(3) . . . . ?
C97 C92 C93 C94 174.7(5) . . . . ?
C101 C100 C102 K3 129.2(4) . . . . ?
C103 C104 C105 C106 0.4(7) . . . . ?
C103 C104 C109 C110 141.5(5) . . . . ?
C103 C104 C109 C111 -92.4(6) . . . . ?
C103 C108 C112 C113 -114.8(5) . . . . ?
C103 C108 C112 C114 122.1(5) . . . . ?
C104 C103 C108 C107 -4.9(6) . . . . ?
C104 C103 C108 C112 171.9(4) . . . . ?
C104 C103 N6 C10 116.5(4) . . . . ?
C104 C103 N6 K3 18.8(6) . . . . ?
C104 C103 N6 Mg3 -98.5(4) . . . . ?
C104 C105 C106 C107 -2.3(8) . . . . ?
C105 C104 C109 C110 -39.4(7) . . . . ?
C105 C104 C109 C111 86.7(7) . . . . ?
C105 C106 C107 C108 0.6(8) . . . . ?
C106 C107 C108 C103 3.0(7) . . . . ?
C106 C107 C108 C112 -173.9(5) . . . . ?
C107 C108 C112 C113 62.0(6) . . . . ?
C107 C108 C112 C114 -61.1(6) . . . . ?
C108 C103 C104 C105 3.2(6) . . . . ?
C108 C103 C104 C109 -177.7(4) . . . . ?
C108 C103 N6 C10 -63.9(5) . . . . ?
C108 C103 N6 K3 -161.6(3) . . . . ?
C108 C103 N6 Mg3 81.1(4) . . . . ?
C109 C104 C105 C106 -178.7(5) . . . . ?
C115 C116 C117 C118 -36.1(9) . . . . ?
C116 C115 O1 C118 -8.8(10) . . . . ?
C116 C115 O1 K1 -177.7(6) . . . . ?
C116 C117 C118 O1 32.1(9) . . . . ?
C117 C118 O1 C115 -14.9(9) . . . . ?
C117 C118 O1 K1 153.8(5) . . . . ?
C119 C120 C121 C122 16.2(10) . . . . ?
C120 C119 O2 C122 -24.5(8) . . . . ?
C120 C119 O2 K1 120.8(5) . . . . ?
C120 C121 C122 O2 -31.2(11) . . . . ?
C121 C122 O2 C119 34.8(10) . . . . ?
C121 C122 O2 K1 -107.1(8) . . . . ?
C123 C124 C125 C126 21.2(14) . . . . ?
C124 C123 O3 C126 26.4(11) . . . . ?
C124 C123 O3 K2 -169.5(6) . . . . ?
C124 C125 C126 O3 -5.9(14) . . . . ?
C125 C126 O3 C123 -12.9(12) . . . . ?
C125 C126 O3 K2 -176.1(7) . . . . ?
C127 C128 C129 C130 -33.8(5) . . . . ?
C128 C127 O4 C130 -8.5(6) . . . . ?
C128 C127 O4 K2 -171.5(3) . . . . ?
C128 C129 C130 O4 29.1(6) . . . . ?
C129 C130 O4 C127 -13.4(6) . . . . ?
C129 C130 O4 K2 149.2(3) . . . . ?
C131 C132 C133 C134 9.0(16) . . . . ?
C132 C131 O5 C134 -9.1(14) . . . . ?
C132 C131 O5 K3 150.2(9) . . . . ?
C132 C133 C134 K3 -54.4(16) . . . . ?
C132 C133 C134 O5 -14.8(13) . . . . ?
C133 C134 O5 C131 15.0(12) . . . . ?
C133 C134 O5 K3 -150.7(7) . . . . ?
C135 C136 C137 C138 -28.0(10) . . . . ?
C136 C135 O6 C138 -17.7(10) . . . . ?
C136 C135 O6 K3 162.9(6) . . . . ?
C136 C137 C138 K3 21.2(19) . . . . ?
C136 C137 C138 O6 19.2(11) . . . . ?
C137 C138 O6 C135 -0.9(11) . . . . ?
C137 C138 O6 K3 178.6(6) . . . . ?
K1 C1 C2 C4 101.9(4) . . . . ?
K1 C1 C2 Mg1 -73.31(8) . . . . ?
K1 C1 C2 N2 -69.4(3) . . . . ?
K1 C1 N1 C43 -137.5(3) . . . . ?
K1 C1 N1 Mg1 78.03(17) . . . . ?
K1 C2 N2 C55 131.2(3) . . . . ?
K1 C2 N2 Mg1 -71.79(17) . . . . ?
K1 C119 C120 C121 49.3(8) . . . . ?
K1 C119 O2 C122 -145.4(7) . . . . ?
K2 C5 C6 C8 -105.2(4) . . . . ?
K2 C5 C6 Mg2 71.32(8) . . . . ?
K2 C5 C6 N4 65.0(3) . . . . ?
K2 C5 N3 C67 132.8(4) . . . . ?
K2 C5 N3 Mg2 -72.19(17) . . . . ?
K2 C6 N4 C79 -136.8(4) . . . . ?
K2 C6 N4 Mg2 76.66(18) . . . . ?
K3 C9 C10 C12 -107.7(4) . . . . ?
K3 C9 C10 Mg3 70.62(7) . . . . ?
K3 C9 C10 N6 66.1(3) . . . . ?
K3 C9 N5 C91 137.9(4) . . . . ?
K3 C9 N5 Mg3 -74.00(17) . . . . ?
K3 C10 N6 C103 -137.4(3) . . . . ?
K3 C10 N6 Mg3 71.85(15) . . . . ?
K3 C134 O5 C131 165.6(8) . . . . ?
K3 C138 O6 C135 -179.5(9) . . . . ?
Mg1 C1 C2 C4 175.2(4) . . . . ?
Mg1 C1 C2 K1 73.31(8) . . . . ?
Mg1 C1 C2 N2 3.9(3) . . . . ?
Mg1 C1 N1 C43 144.5(4) . . . . ?
Mg1 C1 N1 K1 -78.03(17) . . . . ?
Mg1 C2 N2 C55 -157.0(4) . . . . ?
Mg1 C2 N2 K1 71.79(17) . . . . ?
Mg2 C5 C6 C8 -176.5(4) . . . . ?
Mg2 C5 C6 K2 -71.32(8) . . . . ?
Mg2 C5 C6 N4 -6.3(3) . . . . ?
Mg2 C5 N3 C67 -155.0(5) . . . . ?
Mg2 C5 N3 K2 72.19(17) . . . . ?
Mg2 C6 N4 C79 146.6(5) . . . . ?
Mg2 C6 N4 K2 -76.66(18) . . . . ?
Mg3 C9 C10 C12 -178.3(4) . . . . ?
Mg3 C9 C10 K3 -70.62(7) . . . . ?
Mg3 C9 C10 N6 -4.5(3) . . . . ?
Mg3 C9 N5 C91 -148.1(5) . . . . ?
Mg3 C9 N5 K3 74.00(17) . . . . ?
Mg3 C10 N6 C103 150.8(4) . . . . ?
Mg3 C10 N6 K3 -71.85(15) . . . . ?
N1 C1 C2 C4 168.6(4) . . . . ?
N1 C1 C2 K1 66.7(3) . . . . ?
N1 C1 C2 Mg1 -6.6(3) . . . . ?
N1 C1 C2 N2 -2.7(6) . . . . ?
N1 C43 C44 C45 -176.2(5) . . . . ?
N1 C43 C44 C49 0.5(7) . . . . ?
N1 C43 C48 C47 175.1(4) . . . . ?
N1 C43 C48 C52 -9.0(6) . . . . ?
N2 C55 C56 C57 -175.9(4) . . . . ?
N2 C55 C56 C61 6.0(7) . . . . ?
N2 C55 C60 C59 176.7(4) . . . . ?
N2 C55 C60 C64 -1.8(5) . . . . ?
N3 C5 C6 C8 -170.8(4) . . . . ?
N3 C5 C6 K2 -65.6(3) . . . . ?
N3 C5 C6 Mg2 5.7(3) . . . . ?
N3 C5 C6 N4 -0.6(6) . . . . ?
N3 C67 C68 C69 177.7(4) . . . . ?
N3 C67 C68 C73 1.6(7) . . . . ?
N3 C67 C72 C71 -175.6(4) . . . . ?
N3 C67 C72 C76 8.0(6) . . . . ?
N4 C79 C80 C81 -179.2(4) . . . . ?
N4 C79 C80 C85 -2.0(7) . . . . ?
N4 C79 C84 C83 178.8(5) . . . . ?
N4 C79 C84 C88 -7.3(6) . . . . ?
N5 C9 C10 C12 -173.4(4) . . . . ?
N5 C9 C10 K3 -65.7(3) . . . . ?
N5 C9 C10 Mg3 4.9(3) . . . . ?
N5 C9 C10 N6 0.4(5) . . . . ?
N5 C91 C92 C93 174.9(4) . . . . ?
N5 C91 C92 C97 -0.9(7) . . . . ?
N5 C91 C96 C95 -173.6(4) . . . . ?
N5 C91 C96 C100 9.9(6) . . . . ?
N6 C103 C104 C105 -177.1(4) . . . . ?
N6 C103 C104 C109 2.0(6) . . . . ?
N6 C103 C108 C107 175.5(4) . . . . ?
N6 C103 C108 C112 -7.7(6) . . . . ?
N7 C17 C21 C20 4.6(8) . . . . ?
N7 C17 C21 C22 178.4(5) . . . . ?
N9 C27 C31 C30 4.8(7) . . . . ?
N9 C27 C31 C32 179.1(5) . . . . ?
N11 C37 C41 C40 2.6(7) . . . . ?
N11 C37 C41 C42 177.0(4) . . . . ?
O1 C115 C116 C117 29.2(10) . . . . ?
O2 C119 C120 C121 4.7(8) . . . . ?
O3 C123 C124 C125 -28.9(12) . . . . ?
O4 C127 C128 C129 26.6(6) . . . . ?
O5 C131 C132 C133 -0.4(17) . . . . ?
O6 C135 C136 C137 28.1(9) . . . . ?
C14 C15 C16 C17 -169.4(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.021 0.200 0.006 333.5 39.6 ?
2 0.021 0.800 0.506 333.5 39.6 ?
3 0.521 0.300 0.506 333.5 39.6 ?
4 0.521 0.700 0.006 333.5 39.6 ?
5 0.430 0.301 0.975 9.4 0.6 ?
6 0.430 0.699 0.475 9.4 0.6 ?
7 0.930 0.199 0.475 9.4 0.6 ?
8 0.930 0.801 0.975 9.4 0.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
