#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:48:56 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292991 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/63/7716306.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7716306
loop_
_publ_author_name
'Qu, Yao'
'Xi, Zhixian'
'Sun, Zhenzhou'
'Yang, Li'
'Liu, Rui'
'Dong, Ben'
'Wu, Biao'
'Yang, Xiao-Juan'
_publ_section_title
;
 Activation of cyclopentadiene derivatives by an α-diimine-ligated
 Mg-Mg-bonded compound.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10065
_journal_page_last               10069
_journal_paper_doi               10.1039/d4dt01038h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C100 H148 K4 Mg2 N8 O3'
_chemical_formula_sum            'C100 H148 K4 Mg2 N8 O3'
_chemical_formula_weight         1715.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-12-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-26 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.445(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8718(8)
_cell_length_b                   24.4841(10)
_cell_length_c                   24.6090(7)
_cell_measurement_reflns_used    15514
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.0260
_cell_measurement_theta_min      2.1460
_cell_volume                     11144.7(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  28.00   0.50   13.00    --    3.55 -99.00 -90.00   80
  2  ω     -8.00  76.00   0.50   13.00    --    3.55  57.00 -90.00  168
  3  ω     13.00  58.00   0.50   13.00    --    3.55  57.00   0.00   90
  4  ω     13.00  51.00   0.50   13.00    --    3.55  19.00  60.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36055
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.344
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.86a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_description       block
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         10959
_refine_ls_number_restraints     203
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1028P)²+12.6084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.1964
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8389
_reflns_number_total             10959
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01038h2.cif
_cod_data_source_block           qy-20230621-1_auto
_cod_depositor_comments
'Adding full bibliography for 7716304--7716306.cif.'
_cod_database_code               7716306
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.979
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 O2-C63 = O2-C33
 1.37 with sigma of 0.02
 C63-C57 = C65-C33
 1.32 with sigma of 0.02
 C57-C65
 1.42 with sigma of 0.02
 O2'-C67 = O2'-C35
 1.37 with sigma of 0.02
 C67-C17 = C69-C35
 1.32 with sigma of 0.02
 C17-C69
 1.42 with sigma of 0.02
 H4C-H39B
 2.15 with sigma of 0.02
 H39B-H4B
 2.15 with sigma of 0.02
 O2-C57 = O2-C65 = C63-C65 = C57-C33
 2.21 with sigma of 0.04
 O2'-C17 = O2'-C69 = C67-C69 = C17-C35
 2.21 with sigma of 0.04
 N1-C7
 with sigma of 0.02
 C7-C49
 with sigma of 0.02
 C7-C47
 with sigma of 0.02
 C49-C25
 with sigma of 0.02
 C25-C45
 with sigma of 0.02
 C45-C23
 with sigma of 0.02
 C23-C47
 with sigma of 0.02
 N1-C49
 with sigma of 0.04
 N1-C47
 with sigma of 0.04
 C7-C25
 with sigma of 0.04
 C7-C23
 with sigma of 0.04
 C49-C45
 with sigma of 0.04
 C49-C47
 with sigma of 0.04
 C25-C23
 with sigma of 0.04
 C45-C47
 with sigma of 0.04
 O2-C63 \\sim O2-C33
 with sigma of 0.02
 C63-C57 \\sim C65-C33
 with sigma of 0.02
 O2-C65 \\sim O2-C57
 with sigma of 0.04
 C63-C65 \\sim C57-C33
 with sigma of 0.04
 O2'-C67 \\sim O2'-C35
 with sigma of 0.02
 C67-C17 \\sim C69-C35
 with sigma of 0.02
 O2'-C69 \\sim O2'-C17
 with sigma of 0.04
 C67-C69 \\sim C17-C35
 with sigma of 0.04
3. Restrained planarity
 O2, C63, C57, C65, C33
 with sigma of 0.1
 O2', C67, C17, C69, C35
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 0.02A with sigma of 3.8 and sigma
for terminal atoms of 0.01 within 0.02A
O2 \\sim C63 \\sim C57 \\sim C65 \\sim C33: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O2' \\sim C67 \\sim C17 \\sim C69 \\sim C35: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O2, C63, C57, C65, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2', C67, C17, C69, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C45)=Sof(H45)=Sof(C23)=Sof(H23)=Sof(C47)=Sof(C7)=Sof(C49)=Sof(C25)=
 Sof(H25)=1-FVAR(1)
 Sof(C52)=Sof(H52)=Sof(C54)=Sof(H54)=Sof(C56)=Sof(C58)=Sof(C60)=Sof(C62)=
 Sof(H62)=FVAR(1)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 1-FVAR(2)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(2)
 Sof(C72)=Sof(C9)=1-FVAR(3)
 Sof(C2)=Sof(C1)=FVAR(3)
 Sof(C64)=Sof(H64)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(H39C)=1-FVAR(4)
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C61)=Sof(H61)=FVAR(4)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=1-FVAR(5)
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=FVAR(5)
 Fixed Sof: H37B(0.5) H37A(0.5) H37C(0.5) H37E(0.5) H37D(0.5) H37F(0.5)
 C5(0.5) H5(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C43(0.5) H43(0.5)
 C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C51(0.5) H51(0.5) C13(0.5) H13(0.5)
 C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5)
 O2(0.4) C63(0.4) H63A(0.4) H63B(0.4) C57(0.4) H57A(0.4) H57B(0.4) C65(0.4)
 H65A(0.4) H65B(0.4) C33(0.4) H33A(0.4) H33B(0.4) O2'(0.6) C67(0.6) H67A(0.6)
 H67B(0.6) C17(0.6) H17A(0.6) H17B(0.6) C69(0.6) H69A(0.6) H69B(0.6) C35(0.6)
 H35A(0.6) H35B(0.6)
7.a Ternary CH refined with riding coordinates:
 C29(H29), C10(H10)
7.b Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C57(H57A,H57B), C65(H65A,H65B), C33(H33A,H33B), C67(H67A,
 H67B), C17(H17A,H17B), C69(H69A,H69B), C35(H35A,H35B)
7.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C16(H16), C24(H24), C26(H26), C28(H28), C30(H30), C32(H32), C34(H34),
 C38(H38), C40(H40), C44(H44), C45(H45), C23(H23), C25(H25)
7.d Fitted hexagon refined as free rotating group:
 C45(C23,C47,C7,C49,C25)
7.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C46(H46A,H46B,H46C), C48(H48A,H48B,
 H48C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.750000 0.77034(3) 0.500000 0.0463(2) Uani 1 2 d S T P . .
K3 K 0.250000 0.65545(4) 0.500000 0.0555(2) Uani 1 2 d S T P . .
K2 K 0.51378(4) 0.73559(3) 0.61051(2) 0.0591(2) Uani 1 1 d . . . . .
Mg1 Mg 0.46555(4) 0.65083(3) 0.33999(3) 0.03220(19) Uani 1 1 d . . . . .
N3 N 0.55071(11) 0.67589(8) 0.40819(7) 0.0358(4) Uani 1 1 d . . . . .
N4 N 0.40190(12) 0.67283(10) 0.40084(8) 0.0438(5) Uani 1 1 d . . . . .
N2 N 0.47434(13) 0.68106(9) 0.26663(8) 0.0461(5) Uani 1 1 d . . . . .
N1 N 0.43732(17) 0.58078(9) 0.30039(10) 0.0595(7) Uani 1 1 d D . . . .
C29 C 0.44589(14) 0.70189(11) 0.45109(9) 0.0393(5) Uani 1 1 d . . . . .
H29 H 0.447793 0.741302 0.440825 0.047 Uiso 1 1 calc R U . . .
C55 C 0.57318(14) 0.71424(10) 0.50569(9) 0.0396(6) Uani 1 1 d . . . . .
C6 C 0.62748(15) 0.69261(12) 0.54838(9) 0.0445(6) Uani 1 1 d . . . . .
H6 H 0.639550 0.655073 0.553811 0.053 Uiso 1 1 calc R U . . .
C8 C 0.41231(15) 0.69959(11) 0.50217(9) 0.0431(6) Uani 1 1 d . . . . .
C10 C 0.52397(14) 0.68098(10) 0.46246(8) 0.0379(5) Uani 1 1 d . . . . .
H10 H 0.522993 0.643217 0.477780 0.045 Uiso 1 1 calc R U . . .
C12 C 0.51570(15) 0.72419(10) 0.25221(8) 0.0412(6) Uani 1 1 d . . . . .
C14 C 0.56975(15) 0.72981(11) 0.38813(9) 0.0414(6) Uani 1 1 d . . . . .
H14A H 0.587101 0.725194 0.353420 0.062 Uiso 1 1 calc R U . . .
H14B H 0.607828 0.746586 0.416016 0.062 Uiso 1 1 calc R U . . .
H14C H 0.526940 0.753394 0.381644 0.062 Uiso 1 1 calc R U . . .
C16 C 0.66027(16) 0.73573(13) 0.58111(10) 0.0495(7) Uani 1 1 d . . . . .
H16 H 0.698024 0.732482 0.612832 0.059 Uiso 1 1 calc R U . . .
C18 C 0.61620(14) 0.64133(12) 0.41692(10) 0.0438(6) Uani 1 1 d . . . . .
H18A H 0.605852 0.606204 0.432772 0.066 Uiso 1 1 calc R U . . .
H18B H 0.655420 0.659735 0.442423 0.066 Uiso 1 1 calc R U . . .
H18C H 0.630763 0.635141 0.381340 0.066 Uiso 1 1 calc R U . . .
O1 O 0.250000 0.54466(16) 0.500000 0.1010(14) Uani 1 2 d S T P . .
C20 C 0.58517(16) 0.71613(12) 0.23944(9) 0.0467(6) Uani 1 1 d . . . . .
C22 C 0.49049(16) 0.77833(11) 0.25438(10) 0.0463(6) Uani 1 1 d . . . . .
C24 C 0.41610(16) 0.65617(12) 0.54055(10) 0.0491(7) Uani 1 1 d . . . . .
H24 H 0.438956 0.621919 0.538193 0.059 Uiso 1 1 calc R U . . .
C26 C 0.57442(16) 0.77138(11) 0.51266(10) 0.0461(6) Uani 1 1 d . . . . .
H26 H 0.544118 0.796742 0.489743 0.055 Uiso 1 1 calc R U . . .
C28 C 0.37387(16) 0.74232(12) 0.52109(11) 0.0486(6) Uani 1 1 d . . . . .
H28 H 0.362596 0.776573 0.503329 0.058 Uiso 1 1 calc R U . . .
C30 C 0.62802(17) 0.78464(13) 0.55922(11) 0.0514(7) Uani 1 1 d . . . . .
H30 H 0.640143 0.820290 0.573274 0.062 Uiso 1 1 calc R U . . .
C32 C 0.53126(19) 0.82147(12) 0.23855(11) 0.0545(7) Uani 1 1 d . . . . .
H32 H 0.514000 0.857864 0.239197 0.065 Uiso 1 1 calc R U . . .
C34 C 0.59556(18) 0.81186(14) 0.22220(11) 0.0580(8) Uani 1 1 d . . . . .
H34 H 0.621165 0.841278 0.209862 0.070 Uiso 1 1 calc R U . . .
C36 C 0.42114(18) 0.78806(14) 0.27467(12) 0.0591(8) Uani 1 1 d . . . . .
H36 H 0.419857 0.759863 0.303855 0.071 Uiso 1 1 calc R U . . .
C38 C 0.62264(17) 0.76038(13) 0.22361(11) 0.0533(7) Uani 1 1 d . . . . .
H38 H 0.668116 0.754458 0.213586 0.064 Uiso 1 1 calc R U . . .
C40 C 0.35494(17) 0.72539(13) 0.57115(11) 0.0548(7) Uani 1 1 d . . . . .
H40 H 0.329279 0.746667 0.593125 0.066 Uiso 1 1 calc R U . . .
C42 C 0.26559(17) 0.45441(13) 0.47423(13) 0.0567(7) Uani 1 1 d . . . . .
H42A H 0.310257 0.432188 0.479425 0.068 Uiso 1 1 calc R U . . .
H42B H 0.230375 0.439865 0.442261 0.068 Uiso 1 1 calc R U . . .
C44 C 0.37999(18) 0.67252(13) 0.58303(11) 0.0554(7) Uani 1 1 d . . . . .
H44 H 0.373957 0.651212 0.614051 0.067 Uiso 1 1 calc R U . . .
C46 C 0.33559(16) 0.70452(16) 0.37904(11) 0.0618(9) Uani 1 1 d . . . . .
H46A H 0.348826 0.741640 0.369985 0.093 Uiso 1 1 calc R U . . .
H46B H 0.305412 0.706122 0.407145 0.093 Uiso 1 1 calc R U . . .
H46C H 0.308605 0.686772 0.345561 0.093 Uiso 1 1 calc R U . . .
C48 C 0.3817(2) 0.61669(14) 0.41451(12) 0.0637(9) Uani 1 1 d . . . . .
H48A H 0.352828 0.599571 0.381410 0.095 Uiso 1 1 calc R U . . .
H48B H 0.353389 0.618236 0.443817 0.095 Uiso 1 1 calc R U . . .
H48C H 0.425625 0.595152 0.427356 0.095 Uiso 1 1 calc R U . . .
C50 C 0.3547(2) 0.77757(19) 0.22945(16) 0.0805(11) Uani 1 1 d . . . . .
H50A H 0.354605 0.802982 0.198660 0.121 Uiso 1 1 calc R U . . .
H50B H 0.310954 0.783035 0.244541 0.121 Uiso 1 1 calc R U . . .
H50C H 0.355952 0.739955 0.216061 0.121 Uiso 1 1 calc R U . . .
C52 C 0.3313(3) 0.4451(3) 0.3484(3) 0.066(3) Uani 0.432(9) 1 d DG . P A 1
H52 H 0.305363 0.414400 0.357603 0.079 Uiso 0.432(9) 1 calc R U P A 1
C54 C 0.3978(4) 0.4588(2) 0.3812(2) 0.052(2) Uani 0.432(9) 1 d DG . P A 1
H54 H 0.417188 0.437306 0.412802 0.062 Uiso 0.432(9) 1 calc R U P A 1
C56 C 0.4358(3) 0.5037(2) 0.3677(3) 0.0404(17) Uani 0.432(9) 1 d DG . P A 1
C58 C 0.4073(4) 0.5351(3) 0.3214(3) 0.038(3) Uani 0.432(9) 1 d DG . P A 1
C60 C 0.3409(5) 0.5215(4) 0.2887(3) 0.061(3) Uani 0.432(9) 1 d DG . P A 1
C62 C 0.3029(3) 0.4765(4) 0.3021(3) 0.074(4) Uani 0.432(9) 1 d DG . P A 1
H62 H 0.257512 0.467234 0.279717 0.089 Uiso 0.432(9) 1 calc R U P A 1
C64 C 0.6385(7) 0.6647(7) 0.2531(5) 0.049(2) Uani 0.459(14) 1 d . . P B 2
H64 H 0.609496 0.634913 0.265980 0.059 Uiso 0.459(14) 1 calc R U P B 2
C66 C 0.2816(2) 0.51339(16) 0.46570(17) 0.0736(10) Uani 1 1 d . . . . .
H66A H 0.334526 0.519442 0.473818 0.088 Uiso 1 1 calc R U . . .
H66B H 0.262640 0.523770 0.426638 0.088 Uiso 1 1 calc R U . . .
C68 C 0.4184(2) 0.84323(17) 0.30304(17) 0.0862(13) Uani 1 1 d . . . . .
H68A H 0.461588 0.847599 0.332255 0.129 Uiso 1 1 calc R U . . .
H68B H 0.375137 0.844981 0.319398 0.129 Uiso 1 1 calc R U . . .
H68C H 0.416666 0.872539 0.275688 0.129 Uiso 1 1 calc R U . . .
C70 C 0.6889(7) 0.6606(7) 0.2786(6) 0.077(3) Uani 0.459(14) 1 d . . P B 1
H70A H 0.708853 0.623616 0.278810 0.116 Uiso 0.459(14) 1 calc R U P B 1
H70B H 0.690053 0.672490 0.316751 0.116 Uiso 0.459(14) 1 calc R U P B 1
H70C H 0.717874 0.685638 0.260813 0.116 Uiso 0.459(14) 1 calc R U P B 1
C72 C 0.4186(10) 0.5959(4) 0.2382(3) 0.039(3) Uani 0.44(3) 1 d . . P A 2
C9 C 0.4372(11) 0.6462(6) 0.2245(4) 0.051(3) Uani 0.44(3) 1 d . . P A 2
C37 C 0.5734(3) 0.4858(2) 0.3874(3) 0.1109(16) Uani 1 1 d . . . . .
H37B H 0.587284 0.502905 0.355110 0.166 Uiso 0.5 1 calc R U P C 1
H37A H 0.559955 0.447624 0.378916 0.166 Uiso 0.5 1 calc R U P C 1
H37C H 0.614212 0.487226 0.419008 0.166 Uiso 0.5 1 calc R U P C 1
H37E H 0.623676 0.496870 0.389100 0.166 Uiso 0.5 1 calc R U P D 2
H37D H 0.569674 0.445932 0.384511 0.166 Uiso 0.5 1 calc R U P D 2
H37F H 0.557751 0.497851 0.421172 0.166 Uiso 0.5 1 calc R U P D 2
C19 C 0.4292(6) 0.6643(4) 0.1657(3) 0.080(3) Uani 0.527(9) 1 d . . P A 2
H19A H 0.395819 0.695344 0.158888 0.119 Uiso 0.527(9) 1 calc R U P A 2
H19B H 0.410091 0.634138 0.140919 0.119 Uiso 0.527(9) 1 calc R U P A 2
H19C H 0.476485 0.675345 0.158632 0.119 Uiso 0.527(9) 1 calc R U P A 2
C39 C 0.6115(7) 0.6267(4) 0.1922(3) 0.071(3) Uani 0.459(14) 1 d . . P B 1
H39A H 0.586942 0.648021 0.160246 0.106 Uiso 0.459(14) 1 calc R U P B 1
H39B H 0.585403 0.592388 0.194129 0.106 Uiso 0.459(14) 1 calc DR U P B 1
H39C H 0.661076 0.618779 0.188192 0.106 Uiso 0.459(14) 1 calc R U P B 1
C5 C 0.5078(3) 0.5170(3) 0.4023(3) 0.0597(15) Uani 0.5 1 d . . P A 1
H5 H 0.516317 0.556796 0.397198 0.072 Uiso 0.5 1 calc R U P A 1
C41 C 0.3963(5) 0.5520(3) 0.1956(2) 0.074(3) Uani 0.527(9) 1 d . . P A 2
H41A H 0.394600 0.516771 0.214220 0.112 Uiso 0.527(9) 1 calc R U P A 2
H41B H 0.431427 0.550002 0.171145 0.112 Uiso 0.527(9) 1 calc R U P A 2
H41C H 0.348410 0.560499 0.173562 0.112 Uiso 0.527(9) 1 calc R U P A 2
C21 C 0.5158(4) 0.5072(3) 0.4638(3) 0.0691(18) Uani 0.5 1 d . . P A 1
H21A H 0.476194 0.525249 0.477171 0.104 Uiso 0.5 1 calc R U P A 1
H21B H 0.562111 0.522073 0.483261 0.104 Uiso 0.5 1 calc R U P A 1
H21C H 0.514298 0.467842 0.470862 0.104 Uiso 0.5 1 calc R U P A 1
C43 C 0.5326(4) 0.5079(3) 0.3446(3) 0.0633(17) Uani 0.5 1 d . . P A 2
H43 H 0.536243 0.548229 0.350690 0.076 Uiso 0.5 1 calc R U P A 2
C11 C 0.5585(5) 0.4972(5) 0.2924(5) 0.122(4) Uani 0.5 1 d . . P A 2
H11A H 0.610230 0.505466 0.297948 0.183 Uiso 0.5 1 calc R U P A 2
H11B H 0.531880 0.520402 0.262783 0.183 Uiso 0.5 1 calc R U P A 2
H11C H 0.550428 0.458730 0.282027 0.183 Uiso 0.5 1 calc R U P A 2
C45 C 0.3575(3) 0.43200(14) 0.35016(17) 0.0422(17) Uani 0.568(9) 1 d DG . P A 2
H45 H 0.342058 0.398696 0.363840 0.051 Uiso 0.568(9) 1 calc R U P A 2
C23 C 0.4307(3) 0.44486(13) 0.35961(19) 0.0562(19) Uani 0.568(9) 1 d DG . P A 2
H23 H 0.465224 0.420339 0.379739 0.067 Uiso 0.568(9) 1 calc R U P A 2
C47 C 0.4533(2) 0.49359(14) 0.3396(2) 0.0512(17) Uani 0.568(9) 1 d DG . P A 2
C7 C 0.4028(3) 0.52947(15) 0.3101(2) 0.0345(19) Uani 0.568(9) 1 d DG . P A 2
C49 C 0.3296(2) 0.51661(19) 0.3007(3) 0.0397(16) Uani 0.568(9) 1 d DG . P A 2
C25 C 0.3070(2) 0.46788(19) 0.3207(3) 0.0469(19) Uani 0.568(9) 1 d DG . P A 2
H25 H 0.256991 0.459093 0.314250 0.056 Uiso 0.568(9) 1 calc R U P A 2
C51 C 0.2688(3) 0.5530(2) 0.2729(2) 0.0505(12) Uani 0.5 1 d . . P A 2
H51 H 0.291750 0.587456 0.262934 0.061 Uiso 0.5 1 calc R U P A 2
C13 C 0.3011(4) 0.5577(3) 0.2406(3) 0.0690(17) Uani 0.5 1 d . . P A 1
H13 H 0.338402 0.565710 0.218053 0.083 Uiso 0.5 1 calc R U P A 1
C53 C 0.2805(5) 0.6121(4) 0.2590(4) 0.098(3) Uani 0.5 1 d . . P A 1
H53A H 0.262070 0.634798 0.226441 0.146 Uiso 0.5 1 calc R U P A 1
H53B H 0.323033 0.629656 0.281578 0.146 Uiso 0.5 1 calc R U P A 1
H53C H 0.242960 0.607813 0.280994 0.146 Uiso 0.5 1 calc R U P A 1
C27 C 0.2164(3) 0.5696(3) 0.3090(3) 0.0577(14) Uani 0.5 1 d . . P A 2
H27A H 0.186596 0.538092 0.314533 0.087 Uiso 0.5 1 calc R U P A 2
H27B H 0.185330 0.599027 0.290834 0.087 Uiso 0.5 1 calc R U P A 2
H27C H 0.243398 0.582291 0.344912 0.087 Uiso 0.5 1 calc R U P A 2
C4 C 0.4748(6) 0.6427(4) 0.1706(3) 0.066(3) Uani 0.473(9) 1 d . . P A 1
H4A H 0.432870 0.663781 0.152009 0.098 Uiso 0.473(9) 1 calc R U P A 1
H4B H 0.475550 0.607289 0.152108 0.098 Uiso 0.473(9) 1 calc DR U P A 1
H4C H 0.519234 0.662773 0.168932 0.098 Uiso 0.473(9) 1 calc DR U P A 1
C3 C 0.4615(4) 0.5311(3) 0.2187(3) 0.058(2) Uani 0.473(9) 1 d . . P A 1
H3A H 0.499750 0.508378 0.240304 0.087 Uiso 0.473(9) 1 calc R U P A 1
H3B H 0.473151 0.539168 0.182490 0.087 Uiso 0.473(9) 1 calc R U P A 1
H3C H 0.415347 0.511537 0.213514 0.087 Uiso 0.473(9) 1 calc R U P A 1
C2 C 0.4700(10) 0.6337(5) 0.2298(4) 0.050(3) Uani 0.56(3) 1 d . . P A 1
C1 C 0.4558(10) 0.5835(4) 0.2491(4) 0.048(3) Uani 0.56(3) 1 d . . P A 1
C59 C 0.6626(8) 0.6431(5) 0.2024(3) 0.095(5) Uani 0.541(14) 1 d . . P B 2
H59A H 0.696073 0.669140 0.190693 0.143 Uiso 0.541(14) 1 calc R U P B 2
H59B H 0.620456 0.638113 0.172415 0.143 Uiso 0.541(14) 1 calc R U P B 2
H59C H 0.687109 0.607947 0.211166 0.143 Uiso 0.541(14) 1 calc R U P B 2
C15 C 0.7002(5) 0.6748(5) 0.2990(4) 0.062(2) Uani 0.541(14) 1 d . . P B 2
H15A H 0.721916 0.639889 0.312895 0.093 Uiso 0.541(14) 1 calc R U P B 2
H15B H 0.683529 0.694183 0.328930 0.093 Uiso 0.541(14) 1 calc R U P B 2
H15C H 0.736370 0.697088 0.285558 0.093 Uiso 0.541(14) 1 calc R U P B 2
C61 C 0.6131(6) 0.6606(6) 0.2472(4) 0.052(2) Uani 0.541(14) 1 d . . P B 1
H61 H 0.583160 0.640538 0.269965 0.063 Uiso 0.541(14) 1 calc R U P B 1
C31 C 0.2267(5) 0.5283(3) 0.2173(5) 0.092(3) Uani 0.75(3) 1 d . . P A 2
H31A H 0.260141 0.521864 0.192238 0.137 Uiso 0.75(3) 1 calc R U P A 2
H31B H 0.188868 0.553827 0.200044 0.137 Uiso 0.75(3) 1 calc R U P A 2
H31C H 0.204465 0.493621 0.224854 0.137 Uiso 0.75(3) 1 calc R U P A 2
O2 O 0.8202(9) 0.8500(7) 0.5685(5) 0.077(4) Uani 0.4 1 d D U P E 1
C63 C 0.8228(11) 0.8542(7) 0.6250(6) 0.106(6) Uani 0.4 1 d D U P E 1
H63A H 0.773296 0.850762 0.632318 0.127 Uiso 0.4 1 calc R U P E 1
H63B H 0.852167 0.823818 0.644217 0.127 Uiso 0.4 1 calc R U P E 1
C57 C 0.8522(12) 0.9032(8) 0.6460(7) 0.130(7) Uani 0.4 1 d D U P E 1
H57A H 0.894957 0.897050 0.675880 0.155 Uiso 0.4 1 calc R U P E 1
H57B H 0.816245 0.924966 0.660988 0.155 Uiso 0.4 1 calc R U P E 1
C65 C 0.8721(15) 0.9301(8) 0.6008(9) 0.150(7) Uani 0.4 1 d D U P E 1
H65A H 0.842070 0.963197 0.591027 0.179 Uiso 0.4 1 calc R U P E 1
H65B H 0.923475 0.941308 0.610290 0.179 Uiso 0.4 1 calc R U P E 1
C33 C 0.8612(12) 0.8934(8) 0.5562(8) 0.111(5) Uani 0.4 1 d D U P E 1
H33A H 0.835857 0.911913 0.522104 0.134 Uiso 0.4 1 calc R U P E 1
H33B H 0.908336 0.879990 0.549791 0.134 Uiso 0.4 1 calc R U P E 1
O2' O 0.8084(5) 0.8400(4) 0.5804(3) 0.0588(17) Uani 0.6 1 d D U P E 2
C67 C 0.8077(6) 0.8422(3) 0.6369(3) 0.073(2) Uani 0.6 1 d D U P E 2
H67A H 0.847494 0.819946 0.658118 0.088 Uiso 0.6 1 calc R U P E 2
H67B H 0.761253 0.828015 0.644034 0.088 Uiso 0.6 1 calc R U P E 2
C17 C 0.8168(7) 0.8996(4) 0.6535(4) 0.101(4) Uani 0.6 1 d D U P E 2
H17A H 0.770245 0.915251 0.658856 0.121 Uiso 0.6 1 calc R U P E 2
H17B H 0.852579 0.903168 0.688647 0.121 Uiso 0.6 1 calc R U P E 2
C69 C 0.8405(12) 0.9261(5) 0.6115(6) 0.180(7) Uani 0.6 1 d D U P E 2
H69A H 0.890375 0.939645 0.624606 0.216 Uiso 0.6 1 calc R U P E 2
H69B H 0.808835 0.957632 0.598555 0.216 Uiso 0.6 1 calc R U P E 2
C35 C 0.8387(10) 0.8870(6) 0.5664(5) 0.137(6) Uani 0.6 1 d D U P E 2
H35A H 0.809767 0.901890 0.531505 0.164 Uiso 0.6 1 calc R U P E 2
H35B H 0.888327 0.879893 0.560625 0.164 Uiso 0.6 1 calc R U P E 2
C71 C 0.2381(14) 0.5241(18) 0.1983(12) 0.112(9) Uani 0.25(3) 1 d . . P A 1
H71A H 0.193298 0.524465 0.212750 0.167 Uiso 0.25(3) 1 calc R U P A 1
H71B H 0.253743 0.486214 0.195179 0.167 Uiso 0.25(3) 1 calc R U P A 1
H71C H 0.229595 0.541361 0.161686 0.167 Uiso 0.25(3) 1 calc R U P A 1
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'
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
C6 K1 C6 111.65(9) 2_656 . ?
C6 K1 C26 141.66(7) 2_656 . ?
C6 K1 C26 39.11(6) . . ?
C6 K1 C26 39.11(6) 2_656 2_656 ?
C6 K1 C26 141.66(7) . 2_656 ?
C16 K1 C6 24.26(7) . . ?
C16 K1 C6 24.26(7) 2_656 2_656 ?
C16 K1 C6 126.35(8) . 2_656 ?
C16 K1 C6 126.35(8) 2_656 . ?
C16 K1 C16 147.02(12) 2_656 . ?
C16 K1 C26 41.06(7) 2_656 2_656 ?
C16 K1 C26 139.31(7) . 2_656 ?
C16 K1 C26 41.06(7) . . ?
C16 K1 C26 139.31(7) 2_656 . ?
C26 K1 C26 179.14(10) . 2_656 ?
C30 K1 C6 41.12(8) 2_656 2_656 ?
C30 K1 C6 152.29(8) . 2_656 ?
C30 K1 C6 41.12(8) . . ?
C30 K1 C6 152.28(8) 2_656 . ?
C30 K1 C16 27.18(8) 2_656 2_656 ?
C30 K1 C16 162.99(8) . 2_656 ?
C30 K1 C16 162.99(8) 2_656 . ?
C30 K1 C16 27.18(8) . . ?
C30 K1 C26 24.47(7) . . ?
C30 K1 C26 155.29(7) . 2_656 ?
C30 K1 C26 24.47(7) 2_656 2_656 ?
C30 K1 C26 155.29(7) 2_656 . ?
C30 K1 C30 166.51(13) 2_656 . ?
O2 K1 C6 117.6(2) 2_656 2_656 ?
O2 K1 C6 109.6(4) 2_656 . ?
O2 K1 C6 109.6(4) . 2_656 ?
O2 K1 C6 117.6(2) . . ?
O2 K1 C16 93.4(2) . . ?
O2 K1 C16 93.4(2) 2_656 2_656 ?
O2 K1 C16 110.1(3) 2_656 . ?
O2 K1 C16 110.1(3) . 2_656 ?
O2 K1 C26 107.5(3) . . ?
O2 K1 C26 71.9(3) 2_656 . ?
O2 K1 C26 107.5(3) 2_656 2_656 ?
O2 K1 C26 71.9(3) . 2_656 ?
O2 K1 C30 86.6(3) . . ?
O2 K1 C30 86.6(3) 2_656 2_656 ?
O2 K1 C30 83.8(3) 2_656 . ?
O2 K1 C30 83.8(3) . 2_656 ?
O2 K1 O2 89.3(7) 2_656 . ?
O2' K1 C6 107.92(16) . . ?
O2' K1 C6 114.1(2) 2_656 . ?
O2' K1 C16 83.78(17) . . ?
O2' K1 C16 118.02(18) 2_656 . ?
O2' K1 C26 101.18(19) . . ?
O2' K1 C26 78.26(19) 2_656 . ?
O2' K1 C30 92.40(18) 2_656 . ?
O2' K1 C30 78.96(18) . . ?
O2' K1 O2' 100.9(4) . 2_656 ?
C8 K3 C8 141.02(10) 2_556 . ?
O1 K3 C8 109.49(5) . 2_556 ?
O1 K3 C8 109.49(5) . . ?
O1 K3 C24 90.32(6) . . ?
O1 K3 C24 90.33(6) . 2_556 ?
O1 K3 C28 132.86(5) . . ?
O1 K3 C28 132.86(5) . 2_556 ?
O1 K3 C40 125.86(7) . 2_556 ?
O1 K3 C40 125.86(7) . . ?
O1 K3 C44 98.30(7) . . ?
O1 K3 C44 98.30(7) . 2_556 ?
C24 K3 C8 153.83(7) 2_556 . ?
C24 K3 C8 25.68(7) 2_556 2_556 ?
C24 K3 C8 25.68(7) . . ?
C24 K3 C8 153.83(7) . 2_556 ?
C24 K3 C24 179.35(11) 2_556 . ?
C24 K3 C28 136.52(8) 2_556 . ?
C24 K3 C28 42.83(8) 2_556 2_556 ?
C24 K3 C28 136.52(8) . 2_556 ?
C24 K3 C28 42.84(8) . . ?
C28 K3 C8 25.41(7) 2_556 2_556 ?
C28 K3 C8 25.41(7) . . ?
C28 K3 C8 116.70(8) 2_556 . ?
C28 K3 C8 116.70(8) . 2_556 ?
C28 K3 C28 94.27(11) 2_556 . ?
C40 K3 C8 109.91(8) . 2_556 ?
C40 K3 C8 42.98(7) . . ?
C40 K3 C8 42.98(7) 2_556 2_556 ?
C40 K3 C8 109.92(8) 2_556 . ?
C40 K3 C24 135.42(8) . 2_556 ?
C40 K3 C24 44.04(8) 2_556 2_556 ?
C40 K3 C24 135.42(8) 2_556 . ?
C40 K3 C24 44.04(8) . . ?
C40 K3 C28 26.71(7) . . ?
C40 K3 C28 26.71(7) 2_556 2_556 ?
C40 K3 C28 95.53(9) 2_556 . ?
C40 K3 C28 95.53(9) . 2_556 ?
C40 K3 C40 108.28(13) . 2_556 ?
C44 K3 C8 129.04(7) . 2_556 ?
C44 K3 C8 43.43(7) 2_556 2_556 ?
C44 K3 C8 43.43(7) . . ?
C44 K3 C8 129.04(7) 2_556 . ?
C44 K3 C24 27.05(7) 2_556 2_556 ?
C44 K3 C24 152.75(7) 2_556 . ?
C44 K3 C24 152.75(7) . 2_556 ?
C44 K3 C24 27.05(7) . . ?
C44 K3 C28 121.33(8) 2_556 . ?
C44 K3 C28 121.33(8) . 2_556 ?
C44 K3 C28 44.25(8) . . ?
C44 K3 C28 44.24(8) 2_556 2_556 ?
C44 K3 C40 135.80(10) . 2_556 ?
C44 K3 C40 27.63(9) . . ?
C44 K3 C40 27.62(9) 2_556 2_556 ?
C44 K3 C40 135.80(10) 2_556 . ?
C44 K3 C44 163.40(13) . 2_556 ?
C55 K2 C6 26.80(6) . . ?
C55 K2 C8 59.37(7) . . ?
C55 K2 C28 79.20(7) . . ?
C55 K2 C34 118.90(7) . 8_565 ?
C55 K2 C38 118.19(8) . 8_565 ?
C6 K2 C8 81.17(7) . . ?
C6 K2 C28 104.34(7) . . ?
C6 K2 C34 92.24(7) . 8_565 ?
C6 K2 C38 93.09(7) . 8_565 ?
C8 K2 C28 26.29(7) . . ?
C8 K2 C34 140.67(9) . 8_565 ?
C8 K2 C38 165.20(8) . 8_565 ?
C16 K2 C55 44.35(7) . . ?
C16 K2 C6 26.65(8) . . ?
C16 K2 C8 103.66(7) . . ?
C16 K2 C26 44.50(7) . . ?
C16 K2 C28 121.86(7) . . ?
C16 K2 C34 83.89(8) . 8_565 ?
C16 K2 C38 74.87(7) . 8_565 ?
C24 K2 C55 71.89(7) . . ?
C24 K2 C6 84.36(8) . . ?
C24 K2 C8 26.89(7) . . ?
C24 K2 C16 110.87(8) . . ?
C24 K2 C26 91.02(7) . . ?
C24 K2 C28 43.93(8) . . ?
C24 K2 C34 114.19(9) . 8_565 ?
C24 K2 C38 139.40(8) . 8_565 ?
C26 K2 C55 26.92(7) . . ?
C26 K2 C6 44.01(7) . . ?
C26 K2 C8 70.10(7) . . ?
C26 K2 C28 79.66(8) . . ?
C26 K2 C34 128.34(8) . 8_565 ?
C26 K2 C38 114.81(8) . 8_565 ?
C28 K2 C34 148.98(9) . 8_565 ?
C28 K2 C38 162.53(8) . 8_565 ?
C30 K2 C55 44.69(7) . . ?
C30 K2 C6 44.26(8) . . ?
C30 K2 C8 97.31(7) . . ?
C30 K2 C16 27.22(8) . . ?
C30 K2 C24 115.96(7) . . ?
C30 K2 C26 27.34(8) . . ?
C30 K2 C28 105.46(8) . . ?
C30 K2 C34 104.69(9) . 8_565 ?
C30 K2 C38 87.77(8) . 8_565 ?
C30 K2 C40 131.91(8) . . ?
C34 K2 C38 25.25(8) 8_565 8_565 ?
C40 K2 C55 103.05(7) . . ?
C40 K2 C6 124.79(7) . . ?
C40 K2 C8 44.09(7) . . ?
C40 K2 C16 147.30(7) . . ?
C40 K2 C24 44.66(8) . . ?
C40 K2 C26 106.51(8) . . ?
C40 K2 C28 26.85(7) . . ?
C40 K2 C34 123.38(9) . 8_565 ?
C40 K2 C38 137.51(8) . 8_565 ?
C44 K2 C55 99.16(7) . . ?
C44 K2 C6 111.24(8) . . ?
C44 K2 C8 44.74(7) . . ?
C44 K2 C16 137.88(8) . . ?
C44 K2 C24 27.70(7) . . ?
C44 K2 C26 114.77(8) . . ?
C44 K2 C28 44.43(8) . . ?
C44 K2 C30 141.69(7) . . ?
C44 K2 C34 105.22(9) . 8_565 ?
C44 K2 C38 127.57(8) . 8_565 ?
C44 K2 C40 27.25(9) . . ?
N3 Mg1 C72 150.9(4) . . ?
N3 Mg1 C9 139.7(4) . . ?
N3 Mg1 C2 129.8(4) . . ?
N3 Mg1 C1 135.8(4) . . ?
N4 Mg1 N3 79.75(8) . . ?
N4 Mg1 C72 127.7(4) . . ?
N4 Mg1 C9 134.0(5) . . ?
N4 Mg1 C2 147.8(4) . . ?
N4 Mg1 C1 138.9(3) . . ?
N2 Mg1 N3 114.50(9) . . ?
N2 Mg1 N4 133.86(10) . . ?
N2 Mg1 N1 86.49(9) . . ?
N2 Mg1 C72 55.97(16) . . ?
N2 Mg1 C9 28.7(2) . . ?
N2 Mg1 C2 30.8(2) . . ?
N2 Mg1 C1 59.3(2) . . ?
N1 Mg1 N3 135.00(11) . . ?
N1 Mg1 N4 114.91(10) . . ?
N1 Mg1 C72 31.8(2) . . ?
N1 Mg1 C9 59.2(3) . . ?
N1 Mg1 C2 56.39(19) . . ?
N1 Mg1 C1 28.28(14) . . ?
C9 Mg1 C72 27.7(3) . . ?
C1 Mg1 C2 28.7(2) . . ?
C10 N3 Mg1 112.20(15) . . ?
C14 N3 Mg1 100.72(13) . . ?
C14 N3 C10 111.37(18) . . ?
C18 N3 Mg1 114.85(15) . . ?
C18 N3 C10 109.41(17) . . ?
C18 N3 C14 107.9(2) . . ?
C29 N4 Mg1 112.96(15) . . ?
C46 N4 Mg1 115.16(15) . . ?
C46 N4 C29 109.6(2) . . ?
C46 N4 C48 109.4(3) . . ?
C48 N4 Mg1 97.41(15) . . ?
C48 N4 C29 111.8(2) . . ?
C12 N2 Mg1 131.45(16) . . ?
C12 N2 C9 119.3(5) . . ?
C12 N2 C2 114.0(4) . . ?
C9 N2 Mg1 108.8(4) . . ?
C2 N2 Mg1 105.2(4) . . ?
C58 N1 Mg1 126.6(4) . . ?
C72 N1 Mg1 105.4(3) . . ?
C7 N1 Mg1 138.3(3) . . ?
C7 N1 C72 110.3(4) . . ?
C1 N1 Mg1 108.4(3) . . ?
C1 N1 C58 125.0(5) . . ?
N4 C29 H29 106.7 . . ?
N4 C29 C10 110.00(19) . . ?
C8 C29 N4 113.9(2) . . ?
C8 C29 H29 106.7 . . ?
C8 C29 C10 112.39(19) . . ?
C10 C29 H29 106.7 . . ?
C6 C55 K2 76.73(13) . . ?
C6 C55 C10 125.2(2) . . ?
C10 C55 K2 114.27(15) . . ?
C26 C55 K2 74.18(14) . . ?
C26 C55 C6 106.8(2) . . ?
C26 C55 C10 128.0(2) . . ?
K1 C6 H6 115.6 . . ?
K2 C6 K1 125.31(9) . . ?
K2 C6 H6 115.8 . . ?
C55 C6 K1 88.46(16) . . ?
C55 C6 K2 76.47(14) . . ?
C55 C6 H6 125.7 . . ?
C16 C6 K1 61.49(15) . . ?
C16 C6 K2 74.09(15) . . ?
C16 C6 C55 108.5(2) . . ?
C16 C6 H6 125.7 . . ?
K2 C8 K3 122.16(7) . . ?
C29 C8 K3 123.23(16) . . ?
C29 C8 K2 114.56(17) . . ?
C24 C8 K3 71.49(17) . . ?
C24 C8 K2 72.39(16) . . ?
C24 C8 C29 127.4(2) . . ?
C28 C8 K3 72.84(17) . . ?
C28 C8 K2 76.92(16) . . ?
C28 C8 C29 125.1(2) . . ?
C28 C8 C24 107.4(2) . . ?
N3 C10 C29 109.93(17) . . ?
N3 C10 H10 106.8 . . ?
C29 C10 H10 106.8 . . ?
C55 C10 N3 113.5(2) . . ?
C55 C10 C29 112.62(19) . . ?
C55 C10 H10 106.8 . . ?
N2 C12 C20 122.4(2) . . ?
N2 C12 C22 119.3(2) . . ?
C22 C12 C20 118.1(2) . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
K1 C16 K2 146.68(10) . . ?
K1 C16 H16 98.1 . . ?
K2 C16 H16 112.3 . . ?
C6 C16 K1 94.25(15) . . ?
C6 C16 K2 79.26(16) . . ?
C6 C16 H16 125.8 . . ?
C6 C16 C30 108.4(2) . . ?
C30 C16 K1 76.18(16) . . ?
C30 C16 K2 75.07(17) . . ?
C30 C16 H16 125.8 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C66 O1 K3 124.2(2) . . ?
C66 O1 K3 124.2(2) 2_556 . ?
C66 O1 C66 111.6(4) . 2_556 ?
C12 C20 K2 86.90(14) . 8_564 ?
C12 C20 C64 129.0(5) . . ?
C12 C20 C61 115.2(5) . . ?
C38 C20 K2 66.27(15) . 8_564 ?
C38 C20 C12 119.8(3) . . ?
C38 C20 C64 109.7(6) . . ?
C38 C20 C61 124.9(5) . . ?
C61 C20 K2 120.9(4) . 8_564 ?
C12 C22 C36 118.8(3) . . ?
C32 C22 C12 119.2(3) . . ?
C32 C22 C36 122.1(3) . . ?
K3 C24 H24 114.7 . . ?
K2 C24 K3 131.35(9) . . ?
K2 C24 H24 112.0 . . ?
C8 C24 K3 82.83(17) . . ?
C8 C24 K2 80.73(17) . . ?
C8 C24 H24 125.9 . . ?
C44 C24 K3 68.55(18) . . ?
C44 C24 K2 73.85(18) . . ?
C44 C24 C8 108.2(2) . . ?
C44 C24 H24 125.9 . . ?
K1 C26 H26 115.8 . . ?
K2 C26 K1 127.46(9) . . ?
K2 C26 H26 112.8 . . ?
C55 C26 K1 88.53(16) . . ?
C55 C26 K2 78.90(14) . . ?
C55 C26 H26 125.7 . . ?
C30 C26 K1 61.24(15) . . ?
C30 C26 K2 74.96(16) . . ?
C30 C26 C55 108.7(2) . . ?
C30 C26 H26 125.7 . . ?
K3 C28 H28 115.6 . . ?
K2 C28 K3 125.97(10) . . ?
K2 C28 H28 117.2 . . ?
C8 C28 K3 81.75(18) . . ?
C8 C28 K2 76.79(16) . . ?
C8 C28 H28 126.1 . . ?
C8 C28 C40 107.9(3) . . ?
C40 C28 K3 68.57(17) . . ?
C40 C28 K2 72.00(18) . . ?
C40 C28 H28 126.1 . . ?
K1 C30 H30 97.6 . . ?
K2 C30 K1 149.28(11) . . ?
K2 C30 H30 111.2 . . ?
C16 C30 K1 76.64(16) . . ?
C16 C30 K2 77.70(17) . . ?
C16 C30 C26 107.6(3) . . ?
C16 C30 H30 126.2 . . ?
C26 C30 K1 94.29(16) . . ?
C26 C30 K2 77.70(17) . . ?
C26 C30 H30 126.2 . . ?
K2 C32 H32 115.5 8_564 . ?
C22 C32 K2 89.44(16) . 8_564 ?
C22 C32 H32 119.4 . . ?
C34 C32 K2 65.60(16) . 8_564 ?
C34 C32 C22 121.1(3) . . ?
C34 C32 H32 119.4 . . ?
K2 C34 H34 101.3 8_564 . ?
C32 C34 K2 90.61(19) . 8_564 ?
C32 C34 H34 119.9 . . ?
C38 C34 K2 78.08(17) . 8_564 ?
C38 C34 C32 120.1(3) . . ?
C38 C34 H34 119.9 . . ?
C22 C36 H36 105.9 . . ?
C22 C36 C50 111.9(3) . . ?
C22 C36 C68 113.7(3) . . ?
C50 C36 H36 105.9 . . ?
C50 C36 C68 112.7(3) . . ?
C68 C36 H36 105.9 . . ?
K2 C38 H38 104.0 8_564 . ?
C20 C38 K2 89.61(17) . 8_564 ?
C20 C38 H38 119.3 . . ?
C34 C38 K2 76.68(17) . 8_564 ?
C34 C38 C20 121.4(3) . . ?
C34 C38 H38 119.3 . . ?
K3 C40 K2 139.82(10) . . ?
K3 C40 H40 107.5 . . ?
K2 C40 H40 111.3 . . ?
C28 C40 K3 84.72(18) . . ?
C28 C40 K2 81.16(18) . . ?
C28 C40 H40 125.6 . . ?
C44 C40 K3 75.04(19) . . ?
C44 C40 K2 74.38(19) . . ?
C44 C40 C28 108.8(2) . . ?
C44 C40 H40 125.6 . . ?
C42 C42 H42A 111.0 2_556 . ?
C42 C42 H42B 111.0 2_556 . ?
H42A C42 H42B 109.0 . . ?
C66 C42 C42 104.0(2) . 2_556 ?
C66 C42 H42A 111.0 . . ?
C66 C42 H42B 111.0 . . ?
K3 C44 K2 144.29(11) . . ?
K3 C44 H44 105.6 . . ?
K2 C44 H44 109.9 . . ?
C24 C44 K3 84.41(18) . . ?
C24 C44 K2 78.45(19) . . ?
C24 C44 H44 126.2 . . ?
C40 C44 K3 77.33(19) . . ?
C40 C44 K2 78.4(2) . . ?
C40 C44 C24 107.6(2) . . ?
C40 C44 H44 126.2 . . ?
N4 C46 H46A 109.5 . . ?
N4 C46 H46B 109.5 . . ?
N4 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N4 C48 H48A 109.5 . . ?
N4 C48 H48B 109.5 . . ?
N4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C36 C50 H50A 109.5 . . ?
C36 C50 H50B 109.5 . . ?
C36 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C54 C52 H52 120.0 . . ?
C54 C52 C62 120.0 . . ?
C62 C52 H52 120.0 . . ?
C52 C54 H54 120.0 . . ?
C56 C54 C52 120.0 . . ?
C56 C54 H54 120.0 . . ?
C54 C56 C5 119.5(4) . . ?
C58 C56 C54 120.0 . . ?
C58 C56 C5 120.5(4) . . ?
C56 C58 N1 128.8(5) . . ?
C56 C58 C60 120.0 . . ?
C60 C58 N1 111.2(5) . . ?
C58 C60 C13 123.5(7) . . ?
C62 C60 C58 120.0 . . ?
C62 C60 C13 116.1(7) . . ?
C52 C62 H62 120.0 . . ?
C60 C62 C52 120.0 . . ?
C60 C62 H62 120.0 . . ?
C20 C64 H64 106.2 . . ?
C59 C64 C20 112.4(9) . . ?
C59 C64 H64 106.2 . . ?
C15 C64 C20 113.4(10) . . ?
C15 C64 H64 106.2 . . ?
C15 C64 C59 111.7(11) . . ?
O1 C66 C42 109.2(3) . . ?
O1 C66 H66A 109.8 . . ?
O1 C66 H66B 109.8 . . ?
C42 C66 H66A 109.8 . . ?
C42 C66 H66B 109.8 . . ?
H66A C66 H66B 108.3 . . ?
C36 C68 H68A 109.5 . . ?
C36 C68 H68B 109.5 . . ?
C36 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C61 C70 H70A 109.5 . . ?
C61 C70 H70B 109.5 . . ?
C61 C70 H70C 109.5 . . ?
N1 C72 Mg1 42.8(2) . . ?
C9 C72 Mg1 74.5(6) . . ?
C9 C72 N1 116.6(7) . . ?
C9 C72 C41 122.2(8) . . ?
C41 C72 Mg1 162.6(7) . . ?
C41 C72 N1 119.8(7) . . ?
N2 C9 Mg1 42.5(3) . . ?
N2 C9 C19 118.1(8) . . ?
C72 C9 Mg1 77.8(5) . . ?
C72 C9 N2 119.1(7) . . ?
C72 C9 C19 122.3(10) . . ?
C19 C9 Mg1 159.8(8) . . ?
H37B C37 H37A 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37E C37 H37D 109.5 . . ?
H37E C37 H37F 109.5 . . ?
H37D C37 H37F 109.5 . . ?
C5 C37 H37B 109.5 . . ?
C5 C37 H37A 109.5 . . ?
C5 C37 H37C 109.5 . . ?
C43 C37 H37E 109.5 . . ?
C43 C37 H37D 109.5 . . ?
C43 C37 H37F 109.5 . . ?
K2 C19 H19A 72.9 8_564 . ?
K2 C19 H19B 116.4 8_564 . ?
K2 C19 H19C 37.3 8_564 . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C61 C39 H39A 109.5 . . ?
C61 C39 H39B 109.5 . . ?
C61 C39 H39C 109.5 . . ?
C56 C5 C37 115.9(6) . . ?
C56 C5 H5 107.0 . . ?
C56 C5 C21 115.9(6) . . ?
C37 C5 H5 107.0 . . ?
C21 C5 C37 103.3(5) . . ?
C21 C5 H5 107.0 . . ?
C72 C41 H41A 109.5 . . ?
C72 C41 H41B 109.5 . . ?
C72 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C37 C43 H43 106.1 . . ?
C37 C43 C11 112.7(7) . . ?
C37 C43 C47 112.8(6) . . ?
C11 C43 H43 106.1 . . ?
C11 C43 C47 112.2(6) . . ?
C47 C43 H43 106.1 . . ?
C43 C11 H11A 109.5 . . ?
C43 C11 H11B 109.5 . . ?
C43 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C23 C45 H45 120.0 . . ?
C23 C45 C25 120.0 . . ?
C25 C45 H45 120.0 . . ?
C45 C23 H23 120.0 . . ?
C47 C23 C45 120.0 . . ?
C47 C23 H23 120.0 . . ?
C23 C47 C43 122.4(3) . . ?
C23 C47 C7 120.0 . . ?
C7 C47 C43 117.4(4) . . ?
C47 C7 N1 110.4(3) . . ?
C49 C7 N1 129.0(3) . . ?
C49 C7 C47 120.0 . . ?
C7 C49 C25 120.0 . . ?
C7 C49 C51 125.7(4) . . ?
C25 C49 C51 114.2(4) . . ?
C45 C25 H25 120.0 . . ?
C49 C25 C45 120.0 . . ?
C49 C25 H25 120.0 . . ?
C49 C51 H51 106.4 . . ?
C49 C51 C27 114.9(5) . . ?
C49 C51 C31 112.3(5) . . ?
C27 C51 H51 106.4 . . ?
C27 C51 C31 109.8(7) . . ?
C31 C51 H51 106.4 . . ?
C60 C13 H13 104.3 . . ?
C60 C13 C71 112.3(15) . . ?
C53 C13 C60 113.5(7) . . ?
C53 C13 H13 104.3 . . ?
C53 C13 C71 116.4(17) . . ?
C71 C13 H13 104.3 . . ?
C13 C53 H53A 109.5 . . ?
C13 C53 H53B 109.5 . . ?
C13 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C27 H27A 109.5 . . ?
C51 C27 H27B 109.5 . . ?
C51 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
K2 C4 H4A 64.4 8_564 . ?
K2 C4 H4B 122.5 8_564 . ?
K2 C4 H4C 45.2 8_564 . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C4 K2 126.9(5) . 8_564 ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
N2 C2 Mg1 44.0(2) . . ?
N2 C2 C4 118.8(8) . . ?
C4 C2 Mg1 162.8(7) . . ?
C1 C2 Mg1 75.4(4) . . ?
C1 C2 N2 119.3(5) . . ?
C1 C2 C4 121.8(7) . . ?
N1 C1 Mg1 43.34(19) . . ?
N1 C1 C3 118.2(7) . . ?
C3 C1 Mg1 156.5(10) . . ?
C2 C1 Mg1 76.0(4) . . ?
C2 C1 N1 117.8(5) . . ?
C2 C1 C3 123.9(6) . . ?
C64 C59 H59A 109.5 . . ?
C64 C59 H59B 109.5 . . ?
C64 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C64 C15 H15A 109.5 . . ?
C64 C15 H15B 109.5 . . ?
C64 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C61 C70 110.8(11) . . ?
C20 C61 C39 115.5(8) . . ?
C20 C61 H61 107.6 . . ?
C70 C61 C39 107.3(8) . . ?
C70 C61 H61 107.6 . . ?
C39 C61 H61 107.6 . . ?
C51 C31 H31A 109.5 . . ?
C51 C31 H31B 109.5 . . ?
C51 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C63 O2 K1 125.9(9) . . ?
C33 O2 K1 129.4(9) . . ?
C33 O2 C63 104.6(12) . . ?
O2 C63 H63A 109.2 . . ?
O2 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C57 C63 O2 111.9(11) . . ?
C57 C63 H63A 109.2 . . ?
C57 C63 H63B 109.2 . . ?
C63 C57 H57A 110.7 . . ?
C63 C57 H57B 110.7 . . ?
C63 C57 C65 105.2(10) . . ?
H57A C57 H57B 108.8 . . ?
C65 C57 H57A 110.7 . . ?
C65 C57 H57B 110.7 . . ?
C57 C65 H65A 110.3 . . ?
C57 C65 H65B 110.3 . . ?
H65A C65 H65B 108.5 . . ?
C33 C65 C57 107.3(10) . . ?
C33 C65 H65A 110.3 . . ?
C33 C65 H65B 110.3 . . ?
O2 C33 C65 108.9(11) . . ?
O2 C33 H33A 109.9 . . ?
O2 C33 H33B 109.9 . . ?
C65 C33 H33A 109.9 . . ?
C65 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C67 O2' K1 132.7(5) . . ?
C35 O2' K1 118.9(6) . . ?
C35 O2' C67 107.9(7) . . ?
O2' C67 H67A 110.3 . . ?
O2' C67 H67B 110.3 . . ?
O2' C67 C17 107.0(7) . . ?
H67A C67 H67B 108.6 . . ?
C17 C67 H67A 110.3 . . ?
C17 C67 H67B 110.3 . . ?
C67 C17 H17A 110.5 . . ?
C67 C17 H17B 110.5 . . ?
H17A C17 H17B 108.7 . . ?
C69 C17 C67 106.3(7) . . ?
C69 C17 H17A 110.5 . . ?
C69 C17 H17B 110.5 . . ?
C17 C69 H69A 110.2 . . ?
C17 C69 H69B 110.2 . . ?
C17 C69 C35 107.7(8) . . ?
H69A C69 H69B 108.5 . . ?
C35 C69 H69A 110.2 . . ?
C35 C69 H69B 110.2 . . ?
O2' C35 C69 108.0(8) . . ?
O2' C35 H35A 110.1 . . ?
O2' C35 H35B 110.1 . . ?
C69 C35 H35A 110.1 . . ?
C69 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
C13 C71 H71A 109.5 . . ?
C13 C71 H71B 109.5 . . ?
C13 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
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 C6 3.388(3) . ?
K1 C6 3.388(3) 2_656 ?
K1 C16 2.985(3) . ?
K1 C16 2.985(3) 2_656 ?
K1 C26 3.389(3) . ?
K1 C26 3.389(3) 2_656 ?
K1 C30 2.979(3) 2_656 ?
K1 C30 2.979(3) . ?
K1 O2 2.741(15) 2_656 ?
K1 O2 2.741(15) . ?
K1 O2' 2.678(9) . ?
K1 O2' 2.678(9) 2_656 ?
K3 C8 3.238(3) 2_556 ?
K3 C8 3.238(3) . ?
K3 O1 2.713(4) . ?
K3 C24 3.095(3) 2_556 ?
K3 C24 3.095(3) . ?
K3 C28 3.127(3) 2_556 ?
K3 C28 3.127(3) . ?
K3 C40 2.923(3) . ?
K3 C40 2.923(3) 2_556 ?
K3 C44 2.894(3) 2_556 ?
K3 C44 2.894(3) . ?
K2 C55 3.055(2) . ?
K2 C6 3.058(2) . ?
K2 C8 3.086(3) . ?
K2 C16 2.993(3) . ?
K2 C24 2.981(3) . ?
K2 C26 2.995(3) . ?
K2 C28 3.088(3) . ?
K2 C30 2.960(3) . ?
K2 C34 3.099(3) 8_565 ?
K2 C38 3.116(3) 8_565 ?
K2 C40 2.972(3) . ?
K2 C44 2.922(4) . ?
Mg1 N3 2.169(2) . ?
Mg1 N4 2.166(2) . ?
Mg1 N2 1.988(2) . ?
Mg1 N1 1.992(2) . ?
Mg1 C72 2.828(7) . ?
Mg1 C9 2.788(10) . ?
Mg1 C2 2.761(7) . ?
Mg1 C1 2.754(5) . ?
N3 C10 1.524(3) . ?
N3 C14 1.479(3) . ?
N3 C18 1.478(3) . ?
N4 C29 1.522(3) . ?
N4 C46 1.480(4) . ?
N4 C48 1.483(4) . ?
N2 C12 1.400(3) . ?
N2 C9 1.416(12) . ?
N2 C2 1.463(9) . ?
N1 C58 1.398(5) . ?
N1 C72 1.547(10) . ?
N1 C7 1.457(4) . ?
N1 C1 1.375(6) . ?
C29 H29 1.0000 . ?
C29 C8 1.517(3) . ?
C29 C10 1.532(4) . ?
C55 C6 1.417(3) . ?
C55 C10 1.505(4) . ?
C55 C26 1.409(4) . ?
C6 H6 0.9500 . ?
C6 C16 1.396(4) . ?
C8 C24 1.414(4) . ?
C8 C28 1.404(4) . ?
C10 H10 1.0000 . ?
C12 C20 1.421(4) . ?
C12 C22 1.413(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C30 1.401(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O1 C66 1.362(4) . ?
O1 C66 1.362(4) 2_556 ?
C20 C38 1.391(4) . ?
C20 C64 1.605(15) . ?
C20 C61 1.456(15) . ?
C22 C32 1.407(4) . ?
C22 C36 1.509(4) . ?
C24 H24 0.9500 . ?
C24 C44 1.414(3) . ?
C26 H26 0.9500 . ?
C26 C30 1.408(4) . ?
C28 H28 0.9500 . ?
C28 C40 1.411(4) . ?
C30 H30 0.9500 . ?
C32 H32 0.9500 . ?
C32 C34 1.372(5) . ?
C34 H34 0.9500 . ?
C34 C38 1.358(5) . ?
C36 H36 1.0000 . ?
C36 C50 1.523(5) . ?
C36 C68 1.526(5) . ?
C38 H38 0.9500 . ?
C40 H40 0.9500 . ?
C40 C44 1.389(4) . ?
C42 C42 1.500(6) 2_556 ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C66 1.499(5) . ?
C44 H44 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C54 1.3900 . ?
C52 C62 1.3900 . ?
C54 H54 0.9500 . ?
C54 C56 1.3900 . ?
C56 C58 1.3900 . ?
C56 C5 1.488(8) . ?
C58 C60 1.3900 . ?
C60 C62 1.3900 . ?
C60 C13 1.547(8) . ?
C62 H62 0.9500 . ?
C64 H64 1.0000 . ?
C64 C59 1.507(14) . ?
C64 C15 1.473(18) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70 C61 1.484(17) . ?
C72 C9 1.343(13) . ?
C72 C41 1.502(9) . ?
C9 C19 1.492(11) . ?
C37 H37B 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37C 0.9800 . ?
C37 H37E 0.9800 . ?
C37 H37D 0.9800 . ?
C37 H37F 0.9800 . ?
C37 C5 1.559(8) . ?
C37 C43 1.294(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C61 1.584(13) . ?
C5 H5 1.0000 . ?
C5 C21 1.511(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C43 H43 1.0000 . ?
C43 C11 1.486(13) . ?
C43 C47 1.517(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C23 1.3900 . ?
C45 C25 1.3900 . ?
C23 H23 0.9500 . ?
C23 C47 1.3900 . ?
C47 C7 1.3900 . ?
C7 C49 1.3900 . ?
C49 C25 1.3900 . ?
C49 C51 1.506(6) . ?
C25 H25 0.9500 . ?
C51 H51 1.0000 . ?
C51 C27 1.509(8) . ?
C51 C31 1.561(10) . ?
C13 H13 1.0000 . ?
C13 C53 1.483(11) . ?
C13 C71 1.64(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C2 1.493(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C1 1.500(10) . ?
C2 C1 1.365(10) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C61 H61 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O2 C63 1.385(11) . ?
O2 C33 1.382(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C57 1.379(13) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C65 1.405(16) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C33 1.403(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O2' C67 1.395(8) . ?
O2' C35 1.361(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C17 1.464(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C69 1.368(12) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C35 1.461(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
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 C6 C16 K2 147.01(9) . . . . ?
K1 C6 C16 C30 76.84(19) . . . . ?
K1 C16 C30 K2 162.96(8) . . . . ?
K1 C16 C30 C26 90.3(2) . . . . ?
K1 C26 C30 K2 -149.99(10) . . . . ?
K1 C26 C30 C16 -77.33(19) . . . . ?
K1 O2 C63 C57 -170.2(15) . . . . ?
K1 O2 C33 C65 166.4(17) . . . . ?
K1 O2' C67 C17 -153.2(8) . . . . ?
K1 O2' C35 C69 158.3(12) . . . . ?
K3 C8 C24 K2 -134.04(7) . . . . ?
K3 C8 C24 C44 -64.6(2) . . . . ?
K3 C8 C28 K2 130.07(7) . . . . ?
K3 C8 C28 C40 64.2(2) . . . . ?
K3 O1 C66 C42 -175.42(18) . . . . ?
K3 C24 C44 K2 -148.51(9) . . . . ?
K3 C24 C44 C40 -74.8(2) . . . . ?
K3 C28 C40 K2 142.27(9) . . . . ?
K3 C28 C40 C44 72.2(2) . . . . ?
K3 C40 C44 K2 153.63(7) . . . . ?
K3 C40 C44 C24 79.9(2) . . . . ?
K2 C55 C6 K1 -126.95(7) . . . . ?
K2 C55 C6 C16 -67.79(18) . . . . ?
K2 C55 C10 N3 173.84(14) . . . . ?
K2 C55 C10 C29 48.1(2) . . . . ?
K2 C55 C26 K1 128.68(7) . . . . ?
K2 C55 C26 C30 69.80(19) . . . . ?
K2 C6 C16 K1 -147.01(9) . . . . ?
K2 C6 C16 C30 -70.17(19) . . . . ?
K2 C8 C24 K3 134.04(7) . . . . ?
K2 C8 C24 C44 69.5(2) . . . . ?
K2 C8 C28 K3 -130.07(7) . . . . ?
K2 C8 C28 C40 -65.8(2) . . . . ?
K2 C16 C30 K1 -162.96(8) . . . . ?
K2 C16 C30 C26 -72.7(2) . . . . ?
K2 C20 C38 C34 74.1(3) 8_564 . . . ?
K2 C20 C64 C59 7.5(16) 8_564 . . . ?
K2 C20 C64 C15 135.4(6) 8_564 . . . ?
K2 C20 C61 C70 125.4(8) 8_564 . . . ?
K2 C20 C61 C39 3.1(13) 8_564 . . . ?
K2 C24 C44 K3 148.51(9) . . . . ?
K2 C24 C44 C40 73.7(2) . . . . ?
K2 C26 C30 K1 149.99(10) . . . . ?
K2 C26 C30 C16 72.7(2) . . . . ?
K2 C28 C40 K3 -142.27(9) . . . . ?
K2 C28 C40 C44 -70.1(2) . . . . ?
K2 C32 C34 C38 -76.6(3) 8_564 . . . ?
K2 C34 C38 C20 -81.2(2) 8_564 . . . ?
K2 C40 C44 K3 -153.63(7) . . . . ?
K2 C40 C44 C24 -73.8(2) . . . . ?
K2 C4 C2 Mg1 7(5) 8_564 . . . ?
K2 C4 C2 N2 7(2) 8_564 . . . ?
K2 C4 C2 C1 -178.5(6) 8_564 . . . ?
Mg1 N3 C10 C29 -34.9(2) . . . . ?
Mg1 N3 C10 C55 -162.05(16) . . . . ?
Mg1 N4 C29 C8 -159.02(17) . . . . ?
Mg1 N4 C29 C10 -31.8(2) . . . . ?
Mg1 N2 C12 C20 93.7(3) . . . . ?
Mg1 N2 C12 C22 -81.3(3) . . . . ?
Mg1 N2 C9 C72 -15.2(13) . . . . ?
Mg1 N2 C9 C19 173.0(13) . . . . ?
Mg1 N2 C2 C4 179.9(12) . . . . ?
Mg1 N2 C2 C1 5.2(10) . . . . ?
Mg1 N1 C58 C56 -59.2(8) . . . . ?
Mg1 N1 C58 C60 122.1(4) . . . . ?
Mg1 N1 C72 C9 11.6(9) . . . . ?
Mg1 N1 C72 C41 178.7(11) . . . . ?
Mg1 N1 C7 C47 -84.5(5) . . . . ?
Mg1 N1 C7 C49 86.3(5) . . . . ?
Mg1 N1 C1 C3 161.4(11) . . . . ?
Mg1 N1 C1 C2 -16.6(11) . . . . ?
Mg1 C72 C9 N2 10.4(9) . . . . ?
Mg1 C72 C9 C19 -178.1(17) . . . . ?
Mg1 C9 C19 K2 28(5) . . . 8_564 ?
Mg1 C2 C1 N1 11.7(7) . . . . ?
Mg1 C2 C1 C3 -166.2(15) . . . . ?
N4 C29 C8 K3 -9.9(3) . . . . ?
N4 C29 C8 K2 167.46(15) . . . . ?
N4 C29 C8 C24 81.4(3) . . . . ?
N4 C29 C8 C28 -101.6(3) . . . . ?
N4 C29 C10 N3 43.1(3) . . . . ?
N4 C29 C10 C55 170.73(19) . . . . ?
N2 C12 C20 K2 117.55(19) . . . 8_564 ?
N2 C12 C20 C38 177.9(2) . . . . ?
N2 C12 C20 C64 -17.6(7) . . . . ?
N2 C12 C20 C61 -5.3(6) . . . . ?
N2 C12 C22 C32 -178.4(2) . . . . ?
N2 C12 C22 C36 2.7(3) . . . . ?
N2 C9 C19 K2 14(2) . . . 8_564 ?
N2 C2 C1 Mg1 -3.8(7) . . . . ?
N2 C2 C1 N1 7.9(11) . . . . ?
N2 C2 C1 C3 -170.0(19) . . . . ?
N1 C58 C60 C62 178.8(6) . . . . ?
N1 C58 C60 C13 -8.5(7) . . . . ?
N1 C72 C9 Mg1 -8.2(6) . . . . ?
N1 C72 C9 N2 2.3(12) . . . . ?
N1 C72 C9 C19 173.7(19) . . . . ?
N1 C7 C49 C25 -170.0(5) . . . . ?
N1 C7 C49 C51 5.7(6) . . . . ?
C29 C8 C24 K3 -118.1(3) . . . . ?
C29 C8 C24 K2 107.8(3) . . . . ?
C29 C8 C24 C44 177.3(3) . . . . ?
C29 C8 C28 K3 118.9(3) . . . . ?
C29 C8 C28 K2 -111.0(3) . . . . ?
C29 C8 C28 C40 -176.8(3) . . . . ?
C55 C6 C16 K1 -77.62(19) . . . . ?
C55 C6 C16 K2 69.38(17) . . . . ?
C55 C6 C16 C30 -0.8(3) . . . . ?
C55 C26 C30 K1 77.5(2) . . . . ?
C55 C26 C30 K2 -72.48(19) . . . . ?
C55 C26 C30 C16 0.2(3) . . . . ?
C6 C55 C10 N3 -95.6(3) . . . . ?
C6 C55 C10 C29 138.7(2) . . . . ?
C6 C55 C26 K1 58.24(17) . . . . ?
C6 C55 C26 K2 -70.44(17) . . . . ?
C6 C55 C26 C30 -0.6(3) . . . . ?
C6 C16 C30 K1 -89.93(19) . . . . ?
C6 C16 C30 K2 73.03(19) . . . . ?
C6 C16 C30 C26 0.4(3) . . . . ?
C8 C29 C10 N3 171.2(2) . . . . ?
C8 C29 C10 C55 -61.2(3) . . . . ?
C8 C24 C44 K3 74.3(2) . . . . ?
C8 C24 C44 K2 -74.2(2) . . . . ?
C8 C24 C44 C40 -0.5(4) . . . . ?
C8 C28 C40 K3 -73.2(2) . . . . ?
C8 C28 C40 K2 69.1(2) . . . . ?
C8 C28 C40 C44 -1.0(4) . . . . ?
C10 C29 C8 K3 -135.85(18) . . . . ?
C10 C29 C8 K2 41.5(3) . . . . ?
C10 C29 C8 C24 -44.5(4) . . . . ?
C10 C29 C8 C28 132.5(3) . . . . ?
C10 C55 C6 K1 122.5(2) . . . . ?
C10 C55 C6 K2 -110.5(2) . . . . ?
C10 C55 C6 C16 -178.3(2) . . . . ?
C10 C55 C26 K1 -122.6(2) . . . . ?
C10 C55 C26 K2 108.7(2) . . . . ?
C10 C55 C26 C30 178.5(2) . . . . ?
C12 N2 C9 Mg1 172.8(9) . . . . ?
C12 N2 C9 C72 157.6(7) . . . . ?
C12 N2 C9 C19 -14(2) . . . . ?
C12 N2 C2 Mg1 150.7(6) . . . . ?
C12 N2 C2 C4 -29.4(18) . . . . ?
C12 N2 C2 C1 155.9(6) . . . . ?
C12 C20 C38 K2 -71.4(2) . . . 8_564 ?
C12 C20 C38 C34 2.7(4) . . . . ?
C12 C20 C64 C59 127.3(11) . . . . ?
C12 C20 C64 C15 -104.8(8) . . . . ?
C12 C20 C61 C70 -132.4(7) . . . . ?
C12 C20 C61 C39 105.3(9) . . . . ?
C12 C22 C32 K2 59.4(2) . . . 8_564 ?
C12 C22 C32 C34 -1.3(4) . . . . ?
C12 C22 C36 C50 -80.7(3) . . . . ?
C12 C22 C36 C68 150.2(3) . . . . ?
C14 N3 C10 C29 77.1(3) . . . . ?
C14 N3 C10 C55 -50.0(3) . . . . ?
C18 N3 C10 C29 -163.6(2) . . . . ?
C18 N3 C10 C55 69.3(3) . . . . ?
C20 C12 C22 C32 6.3(3) . . . . ?
C20 C12 C22 C36 -172.6(2) . . . . ?
C22 C12 C20 K2 -67.4(2) . . . 8_564 ?
C22 C12 C20 C38 -7.0(3) . . . . ?
C22 C12 C20 C64 157.5(7) . . . . ?
C22 C12 C20 C61 169.8(5) . . . . ?
C22 C32 C34 K2 73.4(3) . . . 8_564 ?
C22 C32 C34 C38 -3.2(4) . . . . ?
C24 C8 C28 K3 -63.6(2) . . . . ?
C24 C8 C28 K2 66.5(2) . . . . ?
C24 C8 C28 C40 0.7(3) . . . . ?
C26 C55 C6 K1 -58.28(18) . . . . ?
C26 C55 C6 K2 68.67(17) . . . . ?
C26 C55 C6 C16 0.9(3) . . . . ?
C26 C55 C10 N3 85.4(3) . . . . ?
C26 C55 C10 C29 -40.3(3) . . . . ?
C28 C8 C24 K3 64.4(2) . . . . ?
C28 C8 C24 K2 -69.6(2) . . . . ?
C28 C8 C24 C44 -0.1(4) . . . . ?
C28 C40 C44 K3 -78.9(2) . . . . ?
C28 C40 C44 K2 74.7(2) . . . . ?
C28 C40 C44 C24 0.9(4) . . . . ?
C32 C22 C36 C50 100.4(4) . . . . ?
C32 C22 C36 C68 -28.7(4) . . . . ?
C32 C34 C38 K2 83.7(3) . . . 8_564 ?
C32 C34 C38 C20 2.5(4) . . . . ?
C36 C22 C32 K2 -121.7(2) . . . 8_564 ?
C36 C22 C32 C34 177.5(3) . . . . ?
C38 C20 C64 C59 -66.9(13) . . . . ?
C38 C20 C64 C15 61.0(9) . . . . ?
C38 C20 C61 C70 44.3(10) . . . . ?
C38 C20 C61 C39 -78.0(12) . . . . ?
C42 C42 C66 O1 -11.6(4) 2_556 . . . ?
C46 N4 C29 C8 71.1(3) . . . . ?
C46 N4 C29 C10 -161.6(2) . . . . ?
C48 N4 C29 C8 -50.3(3) . . . . ?
C48 N4 C29 C10 76.9(3) . . . . ?
C52 C54 C56 C58 0.0 . . . . ?
C52 C54 C56 C5 -178.3(6) . . . . ?
C54 C52 C62 C60 0.0 . . . . ?
C54 C56 C58 N1 -178.6(7) . . . . ?
C54 C56 C58 C60 0.0 . . . . ?
C54 C56 C5 C37 84.4(6) . . . . ?
C54 C56 C5 C21 -37.0(7) . . . . ?
C56 C58 C60 C62 0.0 . . . . ?
C56 C58 C60 C13 172.6(9) . . . . ?
C58 N1 C1 Mg1 -176.9(11) . . . . ?
C58 N1 C1 C3 -16(2) . . . . ?
C58 N1 C1 C2 166.5(7) . . . . ?
C58 C56 C5 C37 -93.9(6) . . . . ?
C58 C56 C5 C21 144.7(6) . . . . ?
C58 C60 C62 C52 0.0 . . . . ?
C58 C60 C13 C53 -62.6(10) . . . . ?
C58 C60 C13 C71 162.8(15) . . . . ?
C62 C52 C54 C56 0.0 . . . . ?
C62 C60 C13 C53 110.3(7) . . . . ?
C62 C60 C13 C71 -24.3(16) . . . . ?
C64 C20 C38 K2 121.3(5) . . . 8_564 ?
C64 C20 C38 C34 -164.6(6) . . . . ?
C66 O1 C66 C42 4.58(18) 2_556 . . . ?
C72 N1 C7 C47 128.3(8) . . . . ?
C72 N1 C7 C49 -60.9(9) . . . . ?
C72 C9 C19 K2 -157.4(7) . . . 8_564 ?
C9 N2 C12 C20 -77.2(11) . . . . ?
C9 N2 C12 C22 107.8(11) . . . . ?
C37 C43 C47 C23 -29.1(7) . . . . ?
C37 C43 C47 C7 155.8(5) . . . . ?
C5 C56 C58 N1 -0.3(9) . . . . ?
C5 C56 C58 C60 178.3(6) . . . . ?
C41 C72 C9 Mg1 -174.9(15) . . . . ?
C41 C72 C9 N2 -164(2) . . . . ?
C41 C72 C9 C19 7.0(14) . . . . ?
C43 C47 C7 N1 -12.9(5) . . . . ?
C43 C47 C7 C49 175.3(5) . . . . ?
C11 C43 C47 C23 99.6(7) . . . . ?
C11 C43 C47 C7 -75.6(8) . . . . ?
C45 C23 C47 C43 -175.1(6) . . . . ?
C45 C23 C47 C7 0.0 . . . . ?
C23 C45 C25 C49 0.0 . . . . ?
C23 C47 C7 N1 171.8(4) . . . . ?
C23 C47 C7 C49 0.0 . . . . ?
C47 C7 C49 C25 0.0 . . . . ?
C47 C7 C49 C51 175.8(6) . . . . ?
C7 N1 C72 Mg1 158.1(6) . . . . ?
C7 N1 C72 C9 169.7(7) . . . . ?
C7 N1 C72 C41 -23.2(16) . . . . ?
C7 C49 C25 C45 0.0 . . . . ?
C7 C49 C51 C27 -117.5(6) . . . . ?
C7 C49 C51 C31 116.1(8) . . . . ?
C25 C45 C23 C47 0.0 . . . . ?
C25 C49 C51 C27 58.4(6) . . . . ?
C25 C49 C51 C31 -68.0(8) . . . . ?
C51 C49 C25 C45 -176.2(6) . . . . ?
C13 C60 C62 C52 -173.2(9) . . . . ?
C4 C2 C1 Mg1 -178.3(16) . . . . ?
C4 C2 C1 N1 -166.6(19) . . . . ?
C4 C2 C1 C3 15.5(13) . . . . ?
C2 N2 C12 C20 -47.2(9) . . . . ?
C2 N2 C12 C22 137.7(9) . . . . ?
C1 N1 C58 C56 117.2(13) . . . . ?
C1 N1 C58 C60 -61.5(12) . . . . ?
C61 C20 C38 K2 112.1(6) . . . 8_564 ?
C61 C20 C38 C34 -173.8(6) . . . . ?
O2 C63 C57 C65 -2.8(17) . . . . ?
C63 O2 C33 C65 -15(2) . . . . ?
C63 C57 C65 C33 -7(2) . . . . ?
C57 C65 C33 O2 14(3) . . . . ?
C33 O2 C63 C57 11.0(16) . . . . ?
O2' C67 C17 C69 -15.0(12) . . . . ?
C67 O2' C35 C69 -14.6(16) . . . . ?
C67 C17 C69 C35 6.1(18) . . . . ?
C17 C69 C35 O2' 5(2) . . . . ?
C35 O2' C67 C17 18.4(11) . . . . ?
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 -0.388 0.000 0.500 1151.6 57.3 ?
2 -0.968 0.500 1.000 1151.6 57.3 ?
