#------------------------------------------------------------------------------
#$Date: 2022-07-06 10:57:15 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566985.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_1566985
loop_
_publ_author_name
'Parr, Joseph M.'
'White, Andrew J. P.'
'Crimmin, Mark R.'
_publ_section_title
;
 Magnesium-stabilised transition metal formyl complexes: structures,
 bonding, and ethenediolate formation.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              6592
_journal_page_last               6598
_journal_paper_doi               10.1039/d2sc02063g
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C63 H84 Fe Mg2 N4 O5, 2(C7 H8)'
_chemical_formula_sum            'C77 H100 Fe Mg2 N4 O5'
_chemical_formula_weight         1266.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-10-15 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                99.136(4)
_cell_angle_beta                 97.078(4)
_cell_angle_gamma                112.627(6)
_cell_formula_units_Z            2
_cell_length_a                   13.3957(10)
_cell_length_b                   13.4353(8)
_cell_length_c                   22.6744(8)
_cell_measurement_reflns_used    6849
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      28.1240
_cell_measurement_theta_min      2.7200
_cell_volume                     3642.1(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  82.00   1.00   42.50    --   14.43  57.00-180.00   84
  2  ω    -53.00  40.00   1.00   42.50    --   14.43 -77.00 -90.00   93
  3  ω    -11.00  82.00   1.00   42.50    --   14.43  77.00  30.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0199965000
_diffrn_orient_matrix_UB_12      0.0211332000
_diffrn_orient_matrix_UB_13      0.0318674000
_diffrn_orient_matrix_UB_21      -0.0400238000
_diffrn_orient_matrix_UB_22      0.0223407000
_diffrn_orient_matrix_UB_23      0.0011948000
_diffrn_orient_matrix_UB_31      -0.0378070000
_diffrn_orient_matrix_UB_32      -0.0500030000
_diffrn_orient_matrix_UB_33      0.0054524000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20927
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.221
_diffrn_reflns_theta_min         2.576
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         14369
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0980
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1080P)²+19.3278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3006
_refine_ls_wR_factor_ref         0.3168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10076
_reflns_number_total             14369
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02063g2.cif
_cod_data_source_block           3c
_cod_depositor_comments
'Adding full bibliography for 1566978--1566986.cif.'
_cod_database_code               1566985
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C63 H84 N4 Fe1 Mg2'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.952
_reflns_odcompleteness_completeness 98.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C3, C1, C027, C7, C02A, C026, C6, C9, H9A, C3A, C1A, C6A, C10, C02B, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C029, C2, C025, C028, C0AA, C1AA, C024, C0, C2A, C4, C8, C0AB, C1AB, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(C2A)=Sof(C4)=Sof(H4A)=Sof(C8)=Sof(H8A)=
 Sof(C0AB)=Sof(H0AB)=Sof(C1AB)=Sof(H1AB)=Sof(C5)=Sof(H5A)=1-FVAR(1)
 Sof(C029)=Sof(H02J)=Sof(H02K)=Sof(H02L)=Sof(C2)=Sof(C025)=Sof(H025)=Sof(C028)=
 Sof(H028)=Sof(C0AA)=Sof(H0AA)=Sof(C1AA)=Sof(H1AA)=Sof(C024)=Sof(H024)=FVAR(1)
 Sof(C9)=Sof(H9A)=Sof(C3A)=Sof(C1A)=Sof(H1AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=
 Sof(H6AC)=Sof(C10)=Sof(H10A)=Sof(C02B)=Sof(H02N)=Sof(C7A)=Sof(H7AA)=1-FVAR(2)
 Sof(C3)=Sof(C1)=Sof(H1A)=Sof(C027)=Sof(H027)=Sof(C7)=Sof(H7A)=Sof(C02A)=
 Sof(H02M)=Sof(C026)=Sof(H026)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00M(H00M), C00Y(H00Y), C018(H018), C019(H019),
 C01F(H01Q), C01I(H01V)
4.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00J(H00J), C00O(H00O), C00W(H00W), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C015(H015), C01D(H01M), C01H(H01U), C01J(H01W),
 C01M(H01), C01N(H1), C01P(H3), C1(H1A), C027(H027), C7(H7A), C02A(H02M),
 C026(H026), C025(H025), C028(H028), C0AA(H0AA), C1AA(H1AA), C024(H024),
 C4(H4A), C8(H8A), C0AB(H0AB), C1AB(H1AB), C5(H5A), C9(H9A), C1A(H1AC),
 C10(H10A), C02B(H02N), C7A(H7AA)
4.c Fitted hexagon refined as free rotating group:
 C3(C1,C027,C7,C02A,C026), C2(C025,C028,C0AA,C1AA,C024), C2A(C4,C8,C0AB,C1AB,C5)
4.d Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C), C016(H01D,H01E,H01F), C01B(H01G,H01H,H01I), C01C(H01J,
 H01K,H01L), C01E(H01N,H01O,H01P), C01G(H01R,H01S,H01T), C01K(H01X,H01Y,H),
 C01L(H01Z,HA,HB), C01O(H2,HC,HD), C01Q(H4,HE,HF), C01R(H5,HG,HH), C01S(H6,HI,
 HJ), C01T(H7,HK,HL), C01U(H8,HM,HN), C01V(H9,HO,HP), C01W(H10,HQ,HR), C01Y(H11,
 HS,HT), C021(H02A,H02B,H02C), C022(H02D,H02E,H02F), C023(H02G,H02H,H02I),
 C029(H02J,H02K,H02L), C6(H6A,H6B,H6C), C0(H0A,H0B,H0C), C6A(H6AA,H6AB,H6AC)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.136
_oxdiff_exptl_absorpt_empirical_full_min 0.892
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.16204(8) 0.88738(8) 0.27323(5) 0.0436(3) Uani 1 1 d . . . . .
Mg02 Mg 0.41371(14) 0.75791(14) 0.21082(8) 0.0238(4) Uani 1 1 d . . . . .
Mg03 Mg 0.23609(14) 0.58313(14) 0.28892(8) 0.0240(4) Uani 1 1 d . . . . .
N004 N 0.2998(4) 0.5023(4) 0.34021(19) 0.0254(9) Uani 1 1 d . . . . .
O005 O 0.2922(3) 0.8140(3) 0.19795(19) 0.0365(9) Uani 1 1 d . . . . .
O006 O 0.1884(3) 0.7031(3) 0.30973(19) 0.0374(9) Uani 1 1 d . . . . .
N007 N 0.5490(4) 0.9020(3) 0.2448(2) 0.0251(9) Uani 1 1 d . . . . .
N008 N 0.4752(4) 0.7041(4) 0.14131(19) 0.0253(9) Uani 1 1 d . . . . .
N009 N 0.0920(3) 0.4481(4) 0.2525(2) 0.0266(9) Uani 1 1 d . . . . .
C00A C 0.6462(4) 0.9076(4) 0.2350(3) 0.0289(11) Uani 1 1 d . . . . .
C00B C 0.3929(4) 0.5652(4) 0.3899(2) 0.0271(11) Uani 1 1 d . . . . .
C00C C 0.6606(4) 0.8299(5) 0.1918(3) 0.0302(12) Uani 1 1 d . . . . .
H00C H 0.733391 0.838688 0.194068 0.036 Uiso 1 1 calc R U . . .
C00D C 0.5019(5) 0.5984(5) 0.3792(3) 0.0303(12) Uani 1 1 d . . . . .
C00E C 0.3754(4) 0.5079(4) 0.0858(2) 0.0274(11) Uani 1 1 d . . . . .
C00F C 0.4035(4) 0.6205(4) 0.0885(2) 0.0267(11) Uani 1 1 d . . . . .
C00G C 0.2582(5) 0.3926(4) 0.3290(2) 0.0280(11) Uani 1 1 d . . . . .
C00H C 0.4189(5) 0.4657(5) 0.1369(3) 0.0334(13) Uani 1 1 d . . . . .
H00H H 0.470498 0.529747 0.168648 0.040 Uiso 1 1 calc R U . . .
C00I C 0.5254(5) 0.5662(5) 0.3172(3) 0.0336(13) Uani 1 1 d . . . . .
H00I H 0.455972 0.539656 0.287402 0.040 Uiso 1 1 calc R U . . .
C00J C 0.3043(5) 0.4304(5) 0.0340(3) 0.0347(13) Uani 1 1 d . . . . .
H00J H 0.285975 0.355514 0.031562 0.042 Uiso 1 1 calc R U . . .
C00K C 0.5835(5) 0.7408(5) 0.1457(3) 0.0290(12) Uani 1 1 d . . . . .
C00L C 0.5409(5) 1.0131(5) 0.3408(3) 0.0323(12) Uani 1 1 d . . . . .
C00M C 0.5578(5) 0.9328(5) 0.3778(3) 0.0353(13) Uani 1 1 d . . . . .
H00M H 0.573936 0.878569 0.350907 0.042 Uiso 1 1 calc R U . . .
C00N C 0.5398(4) 0.9974(4) 0.2779(3) 0.0280(11) Uani 1 1 d . . . . .
C00O C 0.2609(5) 0.4635(5) -0.0137(3) 0.0360(13) Uani 1 1 d . . . . .
H00O H 0.214027 0.411025 -0.048187 0.043 Uiso 1 1 calc R U . . .
C00P C -0.0038(4) 0.4672(5) 0.2317(3) 0.0318(12) Uani 1 1 d . . . . .
C00Q C 0.0815(4) 0.3458(5) 0.2536(3) 0.0304(12) Uani 1 1 d . . . . .
O00R O 0.2109(6) 1.0909(5) 0.2274(4) 0.090(2) Uani 1 1 d . . . . .
C00S C -0.0125(5) 0.5049(5) 0.1781(3) 0.0375(14) Uani 1 1 d . . . . .
C00T C 0.3572(5) 0.6540(5) 0.0404(2) 0.0316(12) Uani 1 1 d . . . . .
C00U C 0.5236(5) 1.0725(5) 0.2453(3) 0.0343(13) Uani 1 1 d . . . . .
C00V C 0.3743(5) 0.5955(5) 0.4478(3) 0.0333(12) Uani 1 1 d . . . . .
C00W C 0.2868(5) 0.5736(5) -0.0103(3) 0.0371(13) Uani 1 1 d . . . . .
H00W H 0.256705 0.594953 -0.042623 0.045 Uiso 1 1 calc R U . . .
C00X C -0.0834(5) 0.4572(6) 0.2683(3) 0.0397(14) Uani 1 1 d . . . . .
C00Y C 0.2584(5) 0.5627(6) 0.4610(3) 0.0404(14) Uani 1 1 d . . . . .
H00Y H 0.205264 0.520574 0.422826 0.048 Uiso 1 1 calc R U . . .
C00Z C 0.1619(5) 0.3231(5) 0.2853(3) 0.0327(12) Uani 1 1 d . . . . .
H00Z H 0.150667 0.249124 0.276152 0.039 Uiso 1 1 calc R U . . .
C010 C 0.5709(5) 0.6930(6) 0.4854(3) 0.0430(15) Uani 1 1 d . . . . .
H010 H 0.630497 0.735975 0.517389 0.052 Uiso 1 1 calc R U . . .
C011 C 0.5247(5) 1.1011(5) 0.3699(3) 0.0381(14) Uani 1 1 d . . . . .
H011 H 0.525326 1.111533 0.411526 0.046 Uiso 1 1 calc R U . . .
C012 C 0.5084(6) 1.1600(5) 0.2764(3) 0.0407(15) Uani 1 1 d . . . . .
H012 H 0.498776 1.210534 0.255180 0.049 Uiso 1 1 calc R U . . .
O013 O 0.2628(6) 0.9991(6) 0.4014(3) 0.084(2) Uani 1 1 d . . . . .
C014 C 0.3247(6) 0.3960(6) 0.1653(3) 0.0442(15) Uani 1 1 d . . . . .
H01A H 0.288088 0.440170 0.181069 0.066 Uiso 1 1 calc R U . . .
H01B H 0.354526 0.371209 0.197818 0.066 Uiso 1 1 calc R U . . .
H01C H 0.272802 0.333051 0.134718 0.066 Uiso 1 1 calc R U . . .
C015 C 0.5885(5) 0.6622(5) 0.4281(3) 0.0399(14) Uani 1 1 d . . . . .
H015 H 0.660618 0.684865 0.421941 0.048 Uiso 1 1 calc R U . . .
C016 C 0.6082(7) 0.6593(6) 0.2979(3) 0.0534(18) Uani 1 1 d . . . . .
H01D H 0.587164 0.720439 0.301720 0.080 Uiso 1 1 calc R U . . .
H01E H 0.611439 0.635770 0.256249 0.080 Uiso 1 1 calc R U . . .
H01F H 0.679370 0.681962 0.323435 0.080 Uiso 1 1 calc R U . . .
C017 C 0.2405(5) 0.8461(5) 0.2279(3) 0.0356(13) Uani 1 1 d . . . . .
C018 C -0.0760(5) 0.4207(6) 0.3287(3) 0.0463(16) Uani 1 1 d . . . . .
H018 H -0.022210 0.387773 0.330358 0.056 Uiso 1 1 calc R U . . .
C019 C 0.3829(6) 0.7756(5) 0.0428(3) 0.0420(15) Uani 1 1 d . . . . .
H019 H 0.399481 0.812405 0.086020 0.050 Uiso 1 1 calc R U . . .
O01A O -0.0772(6) 0.8240(7) 0.2416(4) 0.104(3) Uani 1 1 d . . . . .
C01B C 0.3099(6) 0.3352(5) 0.3663(3) 0.0458(16) Uani 1 1 d . . . . .
H01G H 0.382439 0.386789 0.387942 0.069 Uiso 1 1 calc R U . . .
H01H H 0.315247 0.274965 0.339736 0.069 Uiso 1 1 calc R U . . .
H01I H 0.265166 0.307172 0.394856 0.069 Uiso 1 1 calc R U . . .
C01C C 0.6318(5) 0.6877(6) 0.0997(3) 0.0422(15) Uani 1 1 d . . . . .
H01J H 0.642405 0.627587 0.113194 0.063 Uiso 1 1 calc R U . . .
H01K H 0.701454 0.741689 0.096087 0.063 Uiso 1 1 calc R U . . .
H01L H 0.581999 0.660170 0.060818 0.063 Uiso 1 1 calc R U . . .
C01D C 0.1269(6) 0.7478(6) 0.2972(3) 0.0475(16) Uani 1 1 d . . . . .
H01M H 0.053551 0.709587 0.299507 0.057 Uiso 1 1 calc R U . . .
C01E C 0.4811(6) 0.3968(6) 0.1149(4) 0.0507(17) Uani 1 1 d . . . . .
H01N H 0.429678 0.327987 0.088441 0.076 Uiso 1 1 calc R U . . .
H01O H 0.517930 0.382296 0.149475 0.076 Uiso 1 1 calc R U . . .
H01P H 0.534586 0.436884 0.093195 0.076 Uiso 1 1 calc R U . . .
C01F C 0.0708(5) 0.5114(6) 0.1367(3) 0.0463(16) Uani 1 1 d . . . . .
H01Q H 0.143466 0.535924 0.163025 0.056 Uiso 1 1 calc R U . . .
C01G C 0.7515(5) 1.0044(5) 0.2719(3) 0.0467(16) Uani 1 1 d . . . . .
H01R H 0.749765 1.072695 0.265593 0.070 Uiso 1 1 calc R U . . .
H01S H 0.814542 0.997412 0.259003 0.070 Uiso 1 1 calc R U . . .
H01T H 0.756244 1.003747 0.314463 0.070 Uiso 1 1 calc R U . . .
C01H C 0.5069(6) 1.1762(5) 0.3378(3) 0.0426(15) Uani 1 1 d . . . . .
H01U H 0.494559 1.235353 0.357534 0.051 Uiso 1 1 calc R U . . .
C01I C 0.5237(6) 1.0586(6) 0.1772(3) 0.0462(16) Uani 1 1 d . . . . .
H01V H 0.523131 0.985967 0.161748 0.055 Uiso 1 1 calc R U . . .
C01J C 0.4639(6) 0.6596(6) 0.4953(3) 0.0417(15) Uani 1 1 d . . . . .
H01W H 0.451891 0.680189 0.533994 0.050 Uiso 1 1 calc R U . . .
C01K C 0.2358(6) 0.6612(7) 0.4846(4) 0.0563(19) Uani 1 1 d . . . . .
H01X H 0.280488 0.698388 0.524590 0.084 Uiso 1 1 calc R U . . .
H01Y H 0.159188 0.637083 0.486727 0.084 Uiso 1 1 calc R U . . .
H H 0.253245 0.710977 0.457657 0.084 Uiso 1 1 calc R U . . .
C01L C 0.4243(7) 1.0653(7) 0.1412(3) 0.059(2) Uani 1 1 d . . . . .
H01Z H 0.358003 1.008025 0.146290 0.089 Uiso 1 1 calc R U . . .
HA H 0.428097 1.055887 0.098825 0.089 Uiso 1 1 calc R U . . .
HB H 0.423902 1.136219 0.155778 0.089 Uiso 1 1 calc R U . . .
C01M C -0.0990(6) 0.5336(7) 0.1623(3) 0.0544(19) Uani 1 1 d . . . . .
H01 H -0.104539 0.560532 0.127317 0.065 Uiso 1 1 calc R U . . .
C01N C -0.1771(6) 0.5229(8) 0.1978(4) 0.064(2) Uani 1 1 d . . . . .
H1 H -0.235839 0.540955 0.185954 0.077 Uiso 1 1 calc R U . . .
C01O C 0.2874(7) 0.7956(7) 0.0119(4) 0.065(2) Uani 1 1 d . . . . .
H2 H 0.268767 0.761070 -0.030713 0.097 Uiso 1 1 calc R U . . .
HC H 0.308348 0.873693 0.016859 0.097 Uiso 1 1 calc R U . . .
HD H 0.224578 0.764532 0.030126 0.097 Uiso 1 1 calc R U . . .
C01P C -0.1695(6) 0.4867(7) 0.2492(4) 0.0558(19) Uani 1 1 d . . . . .
H3 H -0.222727 0.481151 0.272766 0.067 Uiso 1 1 calc R U . . .
C01Q C -0.0221(5) 0.2463(5) 0.2200(3) 0.0461(16) Uani 1 1 d . . . . .
H4 H -0.063934 0.214192 0.248821 0.069 Uiso 1 1 calc R U . . .
HE H -0.002437 0.192674 0.196985 0.069 Uiso 1 1 calc R U . . .
HF H -0.065859 0.268826 0.192767 0.069 Uiso 1 1 calc R U . . .
C01R C -0.1863(6) 0.3351(7) 0.3356(4) 0.060(2) Uani 1 1 d . . . . .
H5 H -0.237875 0.368370 0.338283 0.089 Uiso 1 1 calc R U . . .
HG H -0.175527 0.309215 0.371932 0.089 Uiso 1 1 calc R U . . .
HH H -0.214631 0.273870 0.300813 0.089 Uiso 1 1 calc R U . . .
C01S C 0.4530(6) 0.8704(6) 0.3997(4) 0.0555(19) Uani 1 1 d . . . . .
H6 H 0.438288 0.921410 0.428235 0.083 Uiso 1 1 calc R U . . .
HI H 0.462511 0.815340 0.419149 0.083 Uiso 1 1 calc R U . . .
HJ H 0.392092 0.835238 0.365461 0.083 Uiso 1 1 calc R U . . .
C01T C 0.0800(7) 0.5935(8) 0.0964(4) 0.065(2) Uani 1 1 d . . . . .
H7 H 0.012048 0.567724 0.067248 0.098 Uiso 1 1 calc R U . . .
HK H 0.139367 0.600226 0.075326 0.098 Uiso 1 1 calc R U . . .
HL H 0.094300 0.664317 0.121187 0.098 Uiso 1 1 calc R U . . .
C01U C 0.6546(6) 0.9917(7) 0.4319(4) 0.060(2) Uani 1 1 d . . . . .
H8 H 0.717187 1.040369 0.418678 0.091 Uiso 1 1 calc R U . . .
HM H 0.673132 0.937923 0.448244 0.091 Uiso 1 1 calc R U . . .
HN H 0.634516 1.033868 0.462730 0.091 Uiso 1 1 calc R U . . .
C01V C 0.0439(7) 0.3988(8) 0.0972(4) 0.065(2) Uani 1 1 d . . . . .
H9 H 0.044542 0.348386 0.122762 0.098 Uiso 1 1 calc R U . . .
HO H 0.098068 0.404887 0.072318 0.098 Uiso 1 1 calc R U . . .
HP H -0.027893 0.371655 0.071571 0.098 Uiso 1 1 calc R U . . .
C01W C -0.0348(6) 0.5213(7) 0.3814(3) 0.063(2) Uani 1 1 d . . . . .
H10 H 0.038330 0.571073 0.379678 0.095 Uiso 1 1 calc R U . . .
HQ H -0.033279 0.498064 0.419299 0.095 Uiso 1 1 calc R U . . .
HR H -0.083316 0.558219 0.378547 0.095 Uiso 1 1 calc R U . . .
C01X C 0.2260(7) 0.9583(8) 0.3520(4) 0.062(2) Uani 1 1 d . . . . .
C01Y C 0.6282(8) 1.1480(9) 0.1661(4) 0.080(3) Uani 1 1 d . . . . .
H11 H 0.637084 1.219477 0.187445 0.120 Uiso 1 1 calc R U . . .
HS H 0.621634 1.145645 0.123202 0.120 Uiso 1 1 calc R U . . .
HT H 0.691368 1.134737 0.180662 0.120 Uiso 1 1 calc R U . . .
C01Z C 0.1918(7) 1.0142(7) 0.2455(4) 0.061(2) Uani 1 1 d . . . . .
C020 C 0.0155(7) 0.8491(8) 0.2549(4) 0.065(2) Uani 1 1 d . . . . .
C021 C 0.2391(9) 0.4888(8) 0.5069(5) 0.080(3) Uani 1 1 d . . . . .
H02A H 0.255339 0.426510 0.492710 0.120 Uiso 1 1 calc R U . . .
H02B H 0.163449 0.463040 0.511160 0.120 Uiso 1 1 calc R U . . .
H02C H 0.286489 0.530237 0.545712 0.120 Uiso 1 1 calc R U . . .
C022 C 0.5617(9) 0.4728(8) 0.3133(4) 0.076(3) Uani 1 1 d . . . . .
H02D H 0.628382 0.495205 0.342979 0.114 Uiso 1 1 calc R U . . .
H02E H 0.574925 0.454307 0.273238 0.114 Uiso 1 1 calc R U . . .
H02F H 0.504946 0.409397 0.321331 0.114 Uiso 1 1 calc R U . . .
C023 C 0.4857(7) 0.8309(7) 0.0177(5) 0.070(2) Uani 1 1 d . . . . .
H02G H 0.546102 0.820041 0.038728 0.105 Uiso 1 1 calc R U . . .
H02H H 0.503885 0.908720 0.023590 0.105 Uiso 1 1 calc R U . . .
H02I H 0.471920 0.798894 -0.025050 0.105 Uiso 1 1 calc R U . . .
C029 C -0.088(2) 0.848(3) 0.4076(11) 0.119(8) Uani 0.598(16) 1 d . . P A 1
H02J H -0.151965 0.864882 0.403509 0.178 Uiso 0.598(16) 1 calc R U P A 1
H02K H -0.103959 0.780417 0.379092 0.178 Uiso 0.598(16) 1 calc R U P A 1
H02L H -0.026999 0.907159 0.399377 0.178 Uiso 0.598(16) 1 calc R U P A 1
C3 C 0.9397(8) 0.8771(9) 0.0508(6) 0.091(4) Uani 0.706(16) 1 d G . P B 1
C1 C 0.8973(10) 0.8620(9) -0.0107(5) 0.090(4) Uani 0.706(16) 1 d G . P B 1
H1A H 0.921079 0.825016 -0.040220 0.108 Uiso 0.706(16) 1 calc R U P B 1
C027 C 0.8195(11) 0.9021(10) -0.0280(5) 0.114(5) Uani 0.706(16) 1 d G . P B 1
H027 H 0.791136 0.892039 -0.069110 0.137 Uiso 0.706(16) 1 calc R U P B 1
C7 C 0.7840(9) 0.9574(10) 0.0162(7) 0.115(5) Uani 0.706(16) 1 d G . P B 1
H7A H 0.731883 0.984232 0.004582 0.138 Uiso 0.706(16) 1 calc R U P B 1
C02A C 0.8263(11) 0.9724(11) 0.0776(6) 0.108(5) Uani 0.706(16) 1 d G . P B 1
H02M H 0.802573 1.009402 0.107165 0.130 Uiso 0.706(16) 1 calc R U P B 1
C026 C 0.9042(11) 0.9323(11) 0.0949(5) 0.095(4) Uani 0.706(16) 1 d G . P B 1
H026 H 0.932517 0.942380 0.136056 0.114 Uiso 0.706(16) 1 calc R U P B 1
C6 C 1.026(2) 0.837(2) 0.0722(12) 0.134(7) Uani 0.706(16) 1 d . . P B 1
H6A H 0.990079 0.764308 0.078870 0.201 Uiso 0.706(16) 1 calc R U P B 1
H6B H 1.072503 0.886693 0.109579 0.201 Uiso 0.706(16) 1 calc R U P B 1
H6C H 1.069304 0.836212 0.041747 0.201 Uiso 0.706(16) 1 calc R U P B 1
C2 C -0.0597(9) 0.8352(9) 0.4724(4) 0.075(4) Uani 0.598(16) 1 d G . P A 1
C025 C -0.1128(8) 0.8673(10) 0.5157(6) 0.076(6) Uani 0.598(16) 1 d G . P A 1
H025 H -0.165254 0.893971 0.504623 0.091 Uiso 0.598(16) 1 calc R U P A 1
C028 C -0.0874(10) 0.8597(10) 0.5757(5) 0.082(4) Uani 0.598(16) 1 d G . P A 1
H028 H -0.122907 0.881187 0.604703 0.098 Uiso 0.598(16) 1 calc R U P A 1
C0AA C -0.0089(10) 0.8198(11) 0.5923(5) 0.080(4) Uani 0.598(16) 1 d G . P A 1
H0AA H 0.008053 0.814725 0.632447 0.096 Uiso 0.598(16) 1 calc R U P A 1
C1AA C 0.0442(10) 0.7877(11) 0.5490(6) 0.092(5) Uani 0.598(16) 1 d G . P A 1
H1AA H 0.096666 0.761046 0.560110 0.110 Uiso 0.598(16) 1 calc R U P A 1
C024 C 0.0188(9) 0.7953(10) 0.4890(5) 0.076(4) Uani 0.598(16) 1 d G . P A 1
H024 H 0.054322 0.773829 0.460029 0.092 Uiso 0.598(16) 1 calc R U P A 1
C0 C -0.024(4) 0.865(4) 0.6094(17) 0.130(12) Uani 0.402(16) 1 d . . P A 2
H0A H -0.071286 0.799788 0.621240 0.195 Uiso 0.402(16) 1 calc R U P A 2
H0B H -0.042887 0.925049 0.623265 0.195 Uiso 0.402(16) 1 calc R U P A 2
H0C H 0.051510 0.883229 0.627330 0.195 Uiso 0.402(16) 1 calc R U P A 2
C2A C -0.0390(17) 0.8410(18) 0.5389(8) 0.099(7) Uani 0.402(16) 1 d G . P A 2
C4 C 0.0293(18) 0.806(2) 0.5081(12) 0.140(14) Uani 0.402(16) 1 d G . P A 2
H4A H 0.080613 0.786462 0.529230 0.168 Uiso 0.402(16) 1 calc R U P A 2
C8 C 0.021(2) 0.800(2) 0.4459(12) 0.128(11) Uani 0.402(16) 1 d G . P A 2
H8A H 0.066750 0.776356 0.425252 0.153 Uiso 0.402(16) 1 calc R U P A 2
C0AB C -0.056(2) 0.829(2) 0.4143(8) 0.099(8) Uani 0.402(16) 1 d G . P A 2
H0AB H -0.061141 0.824818 0.372661 0.119 Uiso 0.402(16) 1 calc R U P A 2
C1AB C -0.1239(16) 0.8640(18) 0.4451(10) 0.097(7) Uani 0.402(16) 1 d G . P A 2
H1AB H -0.175169 0.883388 0.424047 0.116 Uiso 0.402(16) 1 calc R U P A 2
C5 C -0.1156(15) 0.8700(18) 0.5074(10) 0.102(12) Uani 0.402(16) 1 d G . P A 2
H5A H -0.161308 0.893495 0.528025 0.122 Uiso 0.402(16) 1 calc R U P A 2
HU H 0.345(4) 0.661(4) 0.249(2) 0.005(11) Uiso 1 1 d . . . . .
C9 C 0.853(2) 0.905(2) 0.0043(15) 0.060(6) Uani 0.294(16) 1 d . . P B 2
H9A H 0.811174 0.916740 -0.027492 0.072 Uiso 0.294(16) 1 calc R U P B 2
C3A C 0.859(3) 0.947(3) 0.0602(15) 0.062(6) Uani 0.294(16) 1 d . . P B 2
C1A C 0.937(4) 0.935(4) 0.1087(17) 0.070(8) Uani 0.294(16) 1 d . . P B 2
H1AC H 0.953167 0.976387 0.148464 0.084 Uiso 0.294(16) 1 calc R U P B 2
C6A C 0.790(3) 1.014(4) 0.0816(18) 0.091(10) Uani 0.294(16) 1 d . . P B 2
H6AA H 0.769849 1.044748 0.049062 0.137 Uiso 0.294(16) 1 calc R U P B 2
H6AB H 0.833592 1.072482 0.116484 0.137 Uiso 0.294(16) 1 calc R U P B 2
H6AC H 0.724237 0.964894 0.092207 0.137 Uiso 0.294(16) 1 calc R U P B 2
C10 C 0.983(3) 0.863(3) 0.0941(16) 0.073(8) Uani 0.294(16) 1 d . . P B 2
H10A H 1.014899 0.839936 0.124515 0.088 Uiso 0.294(16) 1 calc R U P B 2
C02B C 0.922(3) 0.832(3) -0.0085(17) 0.070(8) Uani 0.294(16) 1 d . . P B 2
H02N H 0.915642 0.795101 -0.048078 0.084 Uiso 0.294(16) 1 calc R U P B 2
C7A C 0.981(3) 0.825(2) 0.0326(15) 0.063(7) Uani 0.294(16) 1 d . . P B 2
H7AA H 1.028456 0.791570 0.023612 0.076 Uiso 0.294(16) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
C017 Fe01 C01D 85.6(3) . . ?
C017 Fe01 C01X 118.1(3) . . ?
C017 Fe01 C01Z 92.3(3) . . ?
C017 Fe01 C020 126.9(4) . . ?
C01X Fe01 C01D 88.9(4) . . ?
C01X Fe01 C01Z 94.8(4) . . ?
C01Z Fe01 C01D 176.3(4) . . ?
C020 Fe01 C01D 87.1(3) . . ?
C020 Fe01 C01X 114.2(4) . . ?
C020 Fe01 C01Z 91.8(4) . . ?
Mg03 Mg02 HU 11.2(15) . . ?
O005 Mg02 Mg03 83.99(13) . . ?
O005 Mg02 HU 95.1(15) . . ?
N007 Mg02 Mg03 129.28(14) . . ?
N007 Mg02 O005 101.27(19) . . ?
N007 Mg02 HU 128.0(15) . . ?
N008 Mg02 Mg03 124.13(14) . . ?
N008 Mg02 O005 122.79(19) . . ?
N008 Mg02 N007 95.35(19) . . ?
N008 Mg02 HU 116.1(15) . . ?
Mg02 Mg03 HU 10.3(14) . . ?
N004 Mg03 Mg02 117.03(14) . . ?
N004 Mg03 N009 94.09(19) . . ?
N004 Mg03 HU 107.3(14) . . ?
O006 Mg03 Mg02 85.59(14) . . ?
O006 Mg03 N004 132.9(2) . . ?
O006 Mg03 N009 103.55(19) . . ?
O006 Mg03 HU 95.1(14) . . ?
N009 Mg03 Mg02 127.60(15) . . ?
N009 Mg03 HU 128.5(14) . . ?
C00B N004 Mg03 119.5(3) . . ?
C00G N004 Mg03 121.7(4) . . ?
C00G N004 C00B 118.8(4) . . ?
C017 O005 Mg02 137.6(4) . . ?
C01D O006 Mg03 149.6(5) . . ?
C00A N007 Mg02 118.9(4) . . ?
C00A N007 C00N 120.2(4) . . ?
C00N N007 Mg02 120.8(3) . . ?
C00F N008 Mg02 121.2(3) . . ?
C00K N008 Mg02 119.8(4) . . ?
C00K N008 C00F 118.8(4) . . ?
C00P N009 Mg03 117.5(3) . . ?
C00Q N009 Mg03 122.2(4) . . ?
C00Q N009 C00P 119.9(4) . . ?
N007 C00A C00C 124.3(5) . . ?
N007 C00A C01G 119.5(5) . . ?
C00C C00A C01G 116.2(5) . . ?
C00D C00B N004 120.0(5) . . ?
C00V C00B N004 119.3(5) . . ?
C00V C00B C00D 120.7(5) . . ?
C00A C00C H00C 114.6 . . ?
C00A C00C C00K 130.9(5) . . ?
C00K C00C H00C 114.6 . . ?
C00B C00D C00I 122.2(5) . . ?
C015 C00D C00B 117.8(5) . . ?
C015 C00D C00I 120.1(5) . . ?
C00F C00E C00H 123.0(5) . . ?
C00J C00E C00F 119.0(5) . . ?
C00J C00E C00H 118.0(5) . . ?
C00E C00F N008 121.4(5) . . ?
C00E C00F C00T 120.1(5) . . ?
C00T C00F N008 118.4(5) . . ?
N004 C00G C00Z 123.7(5) . . ?
N004 C00G C01B 120.4(5) . . ?
C00Z C00G C01B 115.8(5) . . ?
C00E C00H H00H 108.1 . . ?
C00E C00H C014 111.1(5) . . ?
C00E C00H C01E 112.0(5) . . ?
C014 C00H H00H 108.1 . . ?
C01E C00H H00H 108.1 . . ?
C01E C00H C014 109.2(5) . . ?
C00D C00I H00I 107.2 . . ?
C016 C00I C00D 113.9(5) . . ?
C016 C00I H00I 107.2 . . ?
C016 C00I C022 108.8(6) . . ?
C022 C00I C00D 112.0(5) . . ?
C022 C00I H00I 107.2 . . ?
C00E C00J H00J 119.6 . . ?
C00O C00J C00E 120.8(6) . . ?
C00O C00J H00J 119.6 . . ?
N008 C00K C00C 123.5(5) . . ?
N008 C00K C01C 120.8(5) . . ?
C00C C00K C01C 115.7(5) . . ?
C00N C00L C00M 121.8(5) . . ?
C011 C00L C00M 118.7(5) . . ?
C011 C00L C00N 119.6(5) . . ?
C00L C00M H00M 108.0 . . ?
C01S C00M C00L 110.6(5) . . ?
C01S C00M H00M 108.0 . . ?
C01S C00M C01U 110.0(6) . . ?
C01U C00M C00L 112.0(5) . . ?
C01U C00M H00M 108.0 . . ?
C00L C00N N007 121.3(5) . . ?
C00L C00N C00U 120.3(5) . . ?
C00U C00N N007 118.3(5) . . ?
C00J C00O H00O 120.0 . . ?
C00W C00O C00J 120.0(5) . . ?
C00W C00O H00O 120.0 . . ?
C00S C00P N009 119.8(5) . . ?
C00S C00P C00X 120.3(5) . . ?
C00X C00P N009 119.7(5) . . ?
N009 C00Q C00Z 123.2(5) . . ?
N009 C00Q C01Q 121.1(5) . . ?
C00Z C00Q C01Q 115.7(5) . . ?
C00P C00S C01F 120.6(5) . . ?
C01M C00S C00P 118.9(6) . . ?
C01M C00S C01F 120.6(6) . . ?
C00F C00T C019 121.5(5) . . ?
C00W C00T C00F 118.7(5) . . ?
C00W C00T C019 119.8(5) . . ?
C00N C00U C01I 121.5(5) . . ?
C012 C00U C00N 118.2(5) . . ?
C012 C00U C01I 120.3(5) . . ?
C00B C00V C00Y 122.4(5) . . ?
C01J C00V C00B 119.3(6) . . ?
C01J C00V C00Y 118.3(5) . . ?
C00O C00W C00T 121.4(6) . . ?
C00O C00W H00W 119.3 . . ?
C00T C00W H00W 119.3 . . ?
C00P C00X C018 122.7(5) . . ?
C01P C00X C00P 117.7(6) . . ?
C01P C00X C018 119.5(6) . . ?
C00V C00Y H00Y 108.0 . . ?
C00V C00Y C021 111.3(6) . . ?
C01K C00Y C00V 112.5(6) . . ?
C01K C00Y H00Y 108.0 . . ?
C01K C00Y C021 108.9(6) . . ?
C021 C00Y H00Y 108.0 . . ?
C00G C00Z H00Z 114.4 . . ?
C00Q C00Z C00G 131.1(5) . . ?
C00Q C00Z H00Z 114.4 . . ?
C015 C010 H010 120.2 . . ?
C015 C010 C01J 119.6(6) . . ?
C01J C010 H010 120.2 . . ?
C00L C011 H011 119.6 . . ?
C00L C011 C01H 120.9(6) . . ?
C01H C011 H011 119.6 . . ?
C00U C012 H012 118.6 . . ?
C00U C012 C01H 122.7(6) . . ?
C01H C012 H012 118.6 . . ?
C00H C014 H01A 109.5 . . ?
C00H C014 H01B 109.5 . . ?
C00H C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C00D C015 H015 119.0 . . ?
C010 C015 C00D 122.0(6) . . ?
C010 C015 H015 119.0 . . ?
C00I C016 H01D 109.5 . . ?
C00I C016 H01E 109.5 . . ?
C00I C016 H01F 109.5 . . ?
H01D C016 H01E 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?
O005 C017 Fe01 177.1(5) . . ?
C00X C018 H018 108.3 . . ?
C01R C018 C00X 112.8(6) . . ?
C01R C018 H018 108.3 . . ?
C01W C018 C00X 109.4(6) . . ?
C01W C018 H018 108.3 . . ?
C01W C018 C01R 109.6(6) . . ?
C00T C019 H019 106.8 . . ?
C01O C019 C00T 114.1(6) . . ?
C01O C019 H019 106.8 . . ?
C01O C019 C023 110.4(6) . . ?
C023 C019 C00T 111.5(6) . . ?
C023 C019 H019 106.8 . . ?
C00G C01B H01G 109.5 . . ?
C00G C01B H01H 109.5 . . ?
C00G C01B H01I 109.5 . . ?
H01G C01B H01H 109.5 . . ?
H01G C01B H01I 109.5 . . ?
H01H C01B H01I 109.5 . . ?
C00K C01C H01J 109.5 . . ?
C00K C01C H01K 109.5 . . ?
C00K C01C H01L 109.5 . . ?
H01J C01C H01K 109.5 . . ?
H01J C01C H01L 109.5 . . ?
H01K C01C H01L 109.5 . . ?
Fe01 C01D H01M 115.7 . . ?
O006 C01D Fe01 128.6(5) . . ?
O006 C01D H01M 115.7 . . ?
C00H C01E H01N 109.5 . . ?
C00H C01E H01O 109.5 . . ?
C00H C01E H01P 109.5 . . ?
H01N C01E H01O 109.5 . . ?
H01N C01E H01P 109.5 . . ?
H01O C01E H01P 109.5 . . ?
C00S C01F H01Q 107.5 . . ?
C01T C01F C00S 113.6(6) . . ?
C01T C01F H01Q 107.5 . . ?
C01V C01F C00S 111.1(6) . . ?
C01V C01F H01Q 107.5 . . ?
C01V C01F C01T 109.3(6) . . ?
C00A C01G H01R 109.5 . . ?
C00A C01G H01S 109.5 . . ?
C00A C01G H01T 109.5 . . ?
H01R C01G H01S 109.5 . . ?
H01R C01G H01T 109.5 . . ?
H01S C01G H01T 109.5 . . ?
C011 C01H H01U 120.9 . . ?
C012 C01H C011 118.3(6) . . ?
C012 C01H H01U 120.9 . . ?
C00U C01I H01V 108.5 . . ?
C00U C01I C01Y 110.5(6) . . ?
C01L C01I C00U 112.7(6) . . ?
C01L C01I H01V 108.5 . . ?
C01L C01I C01Y 108.2(6) . . ?
C01Y C01I H01V 108.5 . . ?
C00V C01J H01W 119.7 . . ?
C010 C01J C00V 120.6(6) . . ?
C010 C01J H01W 119.7 . . ?
C00Y C01K H01X 109.5 . . ?
C00Y C01K H01Y 109.5 . . ?
C00Y C01K H 109.5 . . ?
H01X C01K H01Y 109.5 . . ?
H01X C01K H 109.5 . . ?
H01Y C01K H 109.5 . . ?
C01I C01L H01Z 109.5 . . ?
C01I C01L HA 109.5 . . ?
C01I C01L HB 109.5 . . ?
H01Z C01L HA 109.5 . . ?
H01Z C01L HB 109.5 . . ?
HA C01L HB 109.5 . . ?
C00S C01M H01 119.6 . . ?
C01N C01M C00S 120.9(7) . . ?
C01N C01M H01 119.6 . . ?
C01M C01N H1 119.7 . . ?
C01P C01N C01M 120.7(7) . . ?
C01P C01N H1 119.7 . . ?
C019 C01O H2 109.5 . . ?
C019 C01O HC 109.5 . . ?
C019 C01O HD 109.5 . . ?
H2 C01O HC 109.5 . . ?
H2 C01O HD 109.5 . . ?
HC C01O HD 109.5 . . ?
C00X C01P H3 119.2 . . ?
C01N C01P C00X 121.6(7) . . ?
C01N C01P H3 119.2 . . ?
C00Q C01Q H4 109.5 . . ?
C00Q C01Q HE 109.5 . . ?
C00Q C01Q HF 109.5 . . ?
H4 C01Q HE 109.5 . . ?
H4 C01Q HF 109.5 . . ?
HE C01Q HF 109.5 . . ?
C018 C01R H5 109.5 . . ?
C018 C01R HG 109.5 . . ?
C018 C01R HH 109.5 . . ?
H5 C01R HG 109.5 . . ?
H5 C01R HH 109.5 . . ?
HG C01R HH 109.5 . . ?
C00M C01S H6 109.5 . . ?
C00M C01S HI 109.5 . . ?
C00M C01S HJ 109.5 . . ?
H6 C01S HI 109.5 . . ?
H6 C01S HJ 109.5 . . ?
HI C01S HJ 109.5 . . ?
C01F C01T H7 109.5 . . ?
C01F C01T HK 109.5 . . ?
C01F C01T HL 109.5 . . ?
H7 C01T HK 109.5 . . ?
H7 C01T HL 109.5 . . ?
HK C01T HL 109.5 . . ?
C00M C01U H8 109.5 . . ?
C00M C01U HM 109.5 . . ?
C00M C01U HN 109.5 . . ?
H8 C01U HM 109.5 . . ?
H8 C01U HN 109.5 . . ?
HM C01U HN 109.5 . . ?
C01F C01V H9 109.5 . . ?
C01F C01V HO 109.5 . . ?
C01F C01V HP 109.5 . . ?
H9 C01V HO 109.5 . . ?
H9 C01V HP 109.5 . . ?
HO C01V HP 109.5 . . ?
C018 C01W H10 109.5 . . ?
C018 C01W HQ 109.5 . . ?
C018 C01W HR 109.5 . . ?
H10 C01W HQ 109.5 . . ?
H10 C01W HR 109.5 . . ?
HQ C01W HR 109.5 . . ?
O013 C01X Fe01 177.5(9) . . ?
C01I C01Y H11 109.5 . . ?
C01I C01Y HS 109.5 . . ?
C01I C01Y HT 109.5 . . ?
H11 C01Y HS 109.5 . . ?
H11 C01Y HT 109.5 . . ?
HS C01Y HT 109.5 . . ?
O00R C01Z Fe01 178.3(8) . . ?
O01A C020 Fe01 178.1(9) . . ?
C00Y C021 H02A 109.5 . . ?
C00Y C021 H02B 109.5 . . ?
C00Y C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C00I C022 H02D 109.5 . . ?
C00I C022 H02E 109.5 . . ?
C00I C022 H02F 109.5 . . ?
H02D C022 H02E 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
C019 C023 H02G 109.5 . . ?
C019 C023 H02H 109.5 . . ?
C019 C023 H02I 109.5 . . ?
H02G C023 H02H 109.5 . . ?
H02G C023 H02I 109.5 . . ?
H02H C023 H02I 109.5 . . ?
H02J C029 H02K 109.5 . . ?
H02J C029 H02L 109.5 . . ?
H02K C029 H02L 109.5 . . ?
C2 C029 H02J 109.5 . . ?
C2 C029 H02K 109.5 . . ?
C2 C029 H02L 109.5 . . ?
C1 C3 C026 120.0 . . ?
C1 C3 C6 122.4(14) . . ?
C026 C3 C6 117.6(14) . . ?
C3 C1 H1A 120.0 . . ?
C3 C1 C027 120.0 . . ?
C027 C1 H1A 120.0 . . ?
C1 C027 H027 120.0 . . ?
C1 C027 C7 120.0 . . ?
C7 C027 H027 120.0 . . ?
C027 C7 H7A 120.0 . . ?
C027 C7 C02A 120.0 . . ?
C02A C7 H7A 120.0 . . ?
C7 C02A H02M 120.0 . . ?
C026 C02A C7 120.0 . . ?
C026 C02A H02M 120.0 . . ?
C3 C026 H026 120.0 . . ?
C02A C026 C3 120.0 . . ?
C02A C026 H026 120.0 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C025 C2 C029 117.9(13) . . ?
C025 C2 C024 120.0 . . ?
C024 C2 C029 122.1(13) . . ?
C2 C025 H025 120.0 . . ?
C028 C025 C2 120.0 . . ?
C028 C025 H025 120.0 . . ?
C025 C028 H028 120.0 . . ?
C0AA C028 C025 120.0 . . ?
C0AA C028 H028 120.0 . . ?
C028 C0AA H0AA 120.0 . . ?
C1AA C0AA C028 120.0 . . ?
C1AA C0AA H0AA 120.0 . . ?
C0AA C1AA H1AA 120.0 . . ?
C0AA C1AA C024 120.0 . . ?
C024 C1AA H1AA 120.0 . . ?
C2 C024 H024 120.0 . . ?
C1AA C024 C2 120.0 . . ?
C1AA C024 H024 120.0 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C2A C0 H0A 109.5 . . ?
C2A C0 H0B 109.5 . . ?
C2A C0 H0C 109.5 . . ?
C4 C2A C0 123(2) . . ?
C4 C2A C5 120.0 . . ?
C5 C2A C0 117(2) . . ?
C2A C4 H4A 120.0 . . ?
C8 C4 C2A 120.0 . . ?
C8 C4 H4A 120.0 . . ?
C4 C8 H8A 120.0 . . ?
C4 C8 C0AB 120.0 . . ?
C0AB C8 H8A 120.0 . . ?
C8 C0AB H0AB 120.0 . . ?
C8 C0AB C1AB 120.0 . . ?
C1AB C0AB H0AB 120.0 . . ?
C0AB C1AB H1AB 120.0 . . ?
C5 C1AB C0AB 120.0 . . ?
C5 C1AB H1AB 120.0 . . ?
C2A C5 H5A 120.0 . . ?
C1AB C5 C2A 120.0 . . ?
C1AB C5 H5A 120.0 . . ?
C3A C9 H9A 121.4 . . ?
C3A C9 C02B 117(3) . . ?
C02B C9 H9A 121.4 . . ?
C9 C3A C1A 119(3) . . ?
C9 C3A C6A 124(3) . . ?
C1A C3A C6A 117(3) . . ?
C3A C1A H1AC 120.5 . . ?
C10 C1A C3A 119(3) . . ?
C10 C1A H1AC 120.5 . . ?
C3A C6A H6AA 109.5 . . ?
C3A C6A H6AB 109.5 . . ?
C3A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C1A C10 H10A 120.3 . . ?
C1A C10 C7A 119(4) . . ?
C7A C10 H10A 120.3 . . ?
C9 C02B H02N 120.0 . . ?
C7A C02B C9 120(4) . . ?
C7A C02B H02N 120.0 . . ?
C10 C7A H7AA 118.4 . . ?
C02B C7A C10 123(4) . . ?
C02B C7A H7AA 118.4 . . ?
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
Fe01 C017 1.733(6) . ?
Fe01 C01D 1.934(7) . ?
Fe01 C01X 1.813(10) . ?
Fe01 C01Z 1.826(9) . ?
Fe01 C020 1.802(8) . ?
Mg02 Mg03 3.517(2) . ?
Mg02 O005 2.048(4) . ?
Mg02 N007 2.026(5) . ?
Mg02 N008 2.025(5) . ?
Mg02 HU 1.72(4) . ?
Mg03 N004 2.032(5) . ?
Mg03 O006 1.964(4) . ?
Mg03 N009 2.034(5) . ?
Mg03 HU 1.86(5) . ?
N004 C00B 1.442(7) . ?
N004 C00G 1.328(7) . ?
O005 C017 1.175(7) . ?
O006 C01D 1.223(7) . ?
N007 C00A 1.324(7) . ?
N007 C00N 1.435(7) . ?
N008 C00F 1.441(7) . ?
N008 C00K 1.325(7) . ?
N009 C00P 1.442(7) . ?
N009 C00Q 1.331(7) . ?
C00A C00C 1.400(8) . ?
C00A C01G 1.527(8) . ?
C00B C00D 1.418(8) . ?
C00B C00V 1.392(8) . ?
C00C H00C 0.9300 . ?
C00C C00K 1.407(8) . ?
C00D C00I 1.512(8) . ?
C00D C015 1.387(8) . ?
C00E C00F 1.400(8) . ?
C00E C00H 1.516(8) . ?
C00E C00J 1.395(8) . ?
C00F C00T 1.407(8) . ?
C00G C00Z 1.408(8) . ?
C00G C01B 1.504(8) . ?
C00H H00H 0.9800 . ?
C00H C014 1.539(9) . ?
C00H C01E 1.531(9) . ?
C00I H00I 0.9800 . ?
C00I C016 1.487(9) . ?
C00I C022 1.505(9) . ?
C00J H00J 0.9300 . ?
C00J C00O 1.379(9) . ?
C00K C01C 1.517(8) . ?
C00L C00M 1.532(8) . ?
C00L C00N 1.405(8) . ?
C00L C011 1.367(8) . ?
C00M H00M 0.9800 . ?
C00M C01S 1.523(10) . ?
C00M C01U 1.524(9) . ?
C00N C00U 1.407(8) . ?
C00O H00O 0.9300 . ?
C00O C00W 1.370(9) . ?
C00P C00S 1.397(9) . ?
C00P C00X 1.411(8) . ?
C00Q C00Z 1.380(8) . ?
C00Q C01Q 1.511(8) . ?
O00R C01Z 1.120(10) . ?
C00S C01F 1.531(9) . ?
C00S C01M 1.380(9) . ?
C00T C00W 1.391(8) . ?
C00T C019 1.524(8) . ?
C00U C012 1.370(8) . ?
C00U C01I 1.524(9) . ?
C00V C00Y 1.525(8) . ?
C00V C01J 1.390(9) . ?
C00W H00W 0.9300 . ?
C00X C018 1.529(9) . ?
C00X C01P 1.400(9) . ?
C00Y H00Y 0.9800 . ?
C00Y C01K 1.500(10) . ?
C00Y C021 1.527(10) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C015 1.378(9) . ?
C010 C01J 1.387(10) . ?
C011 H011 0.9300 . ?
C011 C01H 1.407(9) . ?
C012 H012 0.9300 . ?
C012 C01H 1.380(9) . ?
O013 C01X 1.121(10) . ?
C014 H01A 0.9600 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
C015 H015 0.9300 . ?
C016 H01D 0.9600 . ?
C016 H01E 0.9600 . ?
C016 H01F 0.9600 . ?
C018 H018 0.9800 . ?
C018 C01R 1.529(10) . ?
C018 C01W 1.520(11) . ?
C019 H019 0.9800 . ?
C019 C01O 1.518(10) . ?
C019 C023 1.521(10) . ?
O01A C020 1.139(10) . ?
C01B H01G 0.9600 . ?
C01B H01H 0.9600 . ?
C01B H01I 0.9600 . ?
C01C H01J 0.9600 . ?
C01C H01K 0.9600 . ?
C01C H01L 0.9600 . ?
C01D H01M 0.9300 . ?
C01E H01N 0.9600 . ?
C01E H01O 0.9600 . ?
C01E H01P 0.9600 . ?
C01F H01Q 0.9800 . ?
C01F C01T 1.519(10) . ?
C01F C01V 1.514(11) . ?
C01G H01R 0.9600 . ?
C01G H01S 0.9600 . ?
C01G H01T 0.9600 . ?
C01H H01U 0.9300 . ?
C01I H01V 0.9800 . ?
C01I C01L 1.515(10) . ?
C01I C01Y 1.535(12) . ?
C01J H01W 0.9300 . ?
C01K H01X 0.9600 . ?
C01K H01Y 0.9600 . ?
C01K H 0.9600 . ?
C01L H01Z 0.9600 . ?
C01L HA 0.9600 . ?
C01L HB 0.9600 . ?
C01M H01 0.9300 . ?
C01M C01N 1.375(11) . ?
C01N H1 0.9300 . ?
C01N C01P 1.339(11) . ?
C01O H2 0.9600 . ?
C01O HC 0.9600 . ?
C01O HD 0.9600 . ?
C01P H3 0.9300 . ?
C01Q H4 0.9600 . ?
C01Q HE 0.9600 . ?
C01Q HF 0.9600 . ?
C01R H5 0.9600 . ?
C01R HG 0.9600 . ?
C01R HH 0.9600 . ?
C01S H6 0.9600 . ?
C01S HI 0.9600 . ?
C01S HJ 0.9600 . ?
C01T H7 0.9600 . ?
C01T HK 0.9600 . ?
C01T HL 0.9600 . ?
C01U H8 0.9600 . ?
C01U HM 0.9600 . ?
C01U HN 0.9600 . ?
C01V H9 0.9600 . ?
C01V HO 0.9600 . ?
C01V HP 0.9600 . ?
C01W H10 0.9600 . ?
C01W HQ 0.9600 . ?
C01W HR 0.9600 . ?
C01Y H11 0.9600 . ?
C01Y HS 0.9600 . ?
C01Y HT 0.9600 . ?
C021 H02A 0.9600 . ?
C021 H02B 0.9600 . ?
C021 H02C 0.9600 . ?
C022 H02D 0.9600 . ?
C022 H02E 0.9600 . ?
C022 H02F 0.9600 . ?
C023 H02G 0.9600 . ?
C023 H02H 0.9600 . ?
C023 H02I 0.9600 . ?
C029 H02J 0.9600 . ?
C029 H02K 0.9600 . ?
C029 H02L 0.9600 . ?
C029 C2 1.53(3) . ?
C3 C1 1.3900 . ?
C3 C026 1.3900 . ?
C3 C6 1.50(3) . ?
C1 H1A 0.9300 . ?
C1 C027 1.3900 . ?
C027 H027 0.9300 . ?
C027 C7 1.3900 . ?
C7 H7A 0.9300 . ?
C7 C02A 1.3900 . ?
C02A H02M 0.9300 . ?
C02A C026 1.3900 . ?
C026 H026 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C2 C025 1.3900 . ?
C2 C024 1.3900 . ?
C025 H025 0.9300 . ?
C025 C028 1.3900 . ?
C028 H028 0.9300 . ?
C028 C0AA 1.3900 . ?
C0AA H0AA 0.9300 . ?
C0AA C1AA 1.3900 . ?
C1AA H1AA 0.9300 . ?
C1AA C024 1.3900 . ?
C024 H024 0.9300 . ?
C0 H0A 0.9600 . ?
C0 H0B 0.9600 . ?
C0 H0C 0.9600 . ?
C0 C2A 1.55(4) . ?
C2A C4 1.3900 . ?
C2A C5 1.3900 . ?
C4 H4A 0.9300 . ?
C4 C8 1.3900 . ?
C8 H8A 0.9300 . ?
C8 C0AB 1.3900 . ?
C0AB H0AB 0.9300 . ?
C0AB C1AB 1.3900 . ?
C1AB H1AB 0.9300 . ?
C1AB C5 1.3900 . ?
C5 H5A 0.9300 . ?
C9 H9A 0.9300 . ?
C9 C3A 1.28(5) . ?
C9 C02B 1.60(5) . ?
C3A C1A 1.49(4) . ?
C3A C6A 1.58(5) . ?
C1A H1AC 0.9300 . ?
C1A C10 1.35(5) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C10 H10A 0.9300 . ?
C10 C7A 1.40(5) . ?
C02B H02N 0.9300 . ?
C02B C7A 1.19(5) . ?
C7A H7AA 0.9300 . ?
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
Mg02 N007 C00A C00C 14.7(7) . . . . ?
Mg02 N007 C00A C01G -165.7(4) . . . . ?
Mg02 N007 C00N C00L 85.4(6) . . . . ?
Mg02 N007 C00N C00U -91.2(5) . . . . ?
Mg02 N008 C00F C00E -91.0(5) . . . . ?
Mg02 N008 C00F C00T 85.8(5) . . . . ?
Mg02 N008 C00K C00C -11.1(7) . . . . ?
Mg02 N008 C00K C01C 169.3(4) . . . . ?
Mg03 N004 C00B C00D -88.0(5) . . . . ?
Mg03 N004 C00B C00V 90.0(5) . . . . ?
Mg03 N004 C00G C00Z -5.9(7) . . . . ?
Mg03 N004 C00G C01B 177.6(4) . . . . ?
Mg03 O006 C01D Fe01 -110.3(9) . . . . ?
Mg03 N009 C00P C00S 73.2(6) . . . . ?
Mg03 N009 C00P C00X -101.1(5) . . . . ?
Mg03 N009 C00Q C00Z 7.7(7) . . . . ?
Mg03 N009 C00Q C01Q -173.0(4) . . . . ?
N004 C00B C00D C00I -2.6(8) . . . . ?
N004 C00B C00D C015 177.7(5) . . . . ?
N004 C00B C00V C00Y 1.3(8) . . . . ?
N004 C00B C00V C01J -177.7(5) . . . . ?
N004 C00G C00Z C00Q -12.7(10) . . . . ?
N007 C00A C00C C00K 8.8(10) . . . . ?
N007 C00N C00U C012 176.3(5) . . . . ?
N007 C00N C00U C01I -4.3(8) . . . . ?
N008 C00F C00T C00W -179.2(5) . . . . ?
N008 C00F C00T C019 1.0(8) . . . . ?
N009 C00P C00S C01F 8.2(9) . . . . ?
N009 C00P C00S C01M -173.3(6) . . . . ?
N009 C00P C00X C018 -3.2(9) . . . . ?
N009 C00P C00X C01P 174.0(6) . . . . ?
N009 C00Q C00Z C00G 11.7(10) . . . . ?
C00A N007 C00N C00L -95.9(7) . . . . ?
C00A N007 C00N C00U 87.6(7) . . . . ?
C00A C00C C00K N008 -11.0(10) . . . . ?
C00A C00C C00K C01C 168.6(6) . . . . ?
C00B N004 C00G C00Z 174.3(5) . . . . ?
C00B N004 C00G C01B -2.1(8) . . . . ?
C00B C00D C00I C016 133.7(6) . . . . ?
C00B C00D C00I C022 -102.2(7) . . . . ?
C00B C00D C015 C010 0.0(9) . . . . ?
C00B C00V C00Y C01K -120.2(7) . . . . ?
C00B C00V C00Y C021 117.4(7) . . . . ?
C00B C00V C01J C010 -0.1(9) . . . . ?
C00D C00B C00V C00Y 179.2(5) . . . . ?
C00D C00B C00V C01J 0.3(8) . . . . ?
C00E C00F C00T C00W -2.3(8) . . . . ?
C00E C00F C00T C019 177.9(5) . . . . ?
C00E C00J C00O C00W -0.5(9) . . . . ?
C00F N008 C00K C00C 173.2(5) . . . . ?
C00F N008 C00K C01C -6.5(8) . . . . ?
C00F C00E C00H C014 115.5(6) . . . . ?
C00F C00E C00H C01E -122.1(6) . . . . ?
C00F C00E C00J C00O -0.8(8) . . . . ?
C00F C00T C00W C00O 1.0(9) . . . . ?
C00F C00T C019 C01O -146.1(6) . . . . ?
C00F C00T C019 C023 88.1(7) . . . . ?
C00G N004 C00B C00D 91.7(6) . . . . ?
C00G N004 C00B C00V -90.3(6) . . . . ?
C00H C00E C00F N008 -1.1(8) . . . . ?
C00H C00E C00F C00T -177.8(5) . . . . ?
C00H C00E C00J C00O 179.3(5) . . . . ?
C00I C00D C015 C010 -179.7(6) . . . . ?
C00J C00E C00F N008 179.0(5) . . . . ?
C00J C00E C00F C00T 2.3(8) . . . . ?
C00J C00E C00H C014 -64.6(7) . . . . ?
C00J C00E C00H C01E 57.8(7) . . . . ?
C00J C00O C00W C00T 0.4(9) . . . . ?
C00K N008 C00F C00E 84.7(6) . . . . ?
C00K N008 C00F C00T -98.5(6) . . . . ?
C00L C00N C00U C012 -0.3(9) . . . . ?
C00L C00N C00U C01I 179.1(6) . . . . ?
C00L C011 C01H C012 -1.2(10) . . . . ?
C00M C00L C00N N007 3.2(8) . . . . ?
C00M C00L C00N C00U 179.7(5) . . . . ?
C00M C00L C011 C01H -179.0(6) . . . . ?
C00N N007 C00A C00C -164.1(5) . . . . ?
C00N N007 C00A C01G 15.5(8) . . . . ?
C00N C00L C00M C01S -112.5(7) . . . . ?
C00N C00L C00M C01U 124.3(6) . . . . ?
C00N C00L C011 C01H 0.0(9) . . . . ?
C00N C00U C012 C01H -1.0(10) . . . . ?
C00N C00U C01I C01L 130.0(6) . . . . ?
C00N C00U C01I C01Y -108.8(7) . . . . ?
C00P N009 C00Q C00Z -164.6(5) . . . . ?
C00P N009 C00Q C01Q 14.7(8) . . . . ?
C00P C00S C01F C01T -156.7(6) . . . . ?
C00P C00S C01F C01V 79.5(8) . . . . ?
C00P C00S C01M C01N -1.6(11) . . . . ?
C00P C00X C018 C01R -135.2(7) . . . . ?
C00P C00X C018 C01W 102.5(7) . . . . ?
C00P C00X C01P C01N 0.3(11) . . . . ?
C00Q N009 C00P C00S -114.1(6) . . . . ?
C00Q N009 C00P C00X 71.5(7) . . . . ?
C00S C00P C00X C018 -177.6(6) . . . . ?
C00S C00P C00X C01P -0.4(9) . . . . ?
C00S C01M C01N C01P 1.6(13) . . . . ?
C00U C012 C01H C011 1.7(10) . . . . ?
C00V C00B C00D C00I 179.4(5) . . . . ?
C00V C00B C00D C015 -0.3(8) . . . . ?
C00W C00T C019 C01O 34.1(9) . . . . ?
C00W C00T C019 C023 -91.7(8) . . . . ?
C00X C00P C00S C01F -177.5(6) . . . . ?
C00X C00P C00S C01M 1.0(9) . . . . ?
C00Y C00V C01J C010 -179.1(6) . . . . ?
C011 C00L C00M C01S 66.4(7) . . . . ?
C011 C00L C00M C01U -56.8(8) . . . . ?
C011 C00L C00N N007 -175.7(5) . . . . ?
C011 C00L C00N C00U 0.8(9) . . . . ?
C012 C00U C01I C01L -50.6(9) . . . . ?
C012 C00U C01I C01Y 70.5(9) . . . . ?
C015 C00D C00I C016 -46.6(8) . . . . ?
C015 C00D C00I C022 77.5(8) . . . . ?
C015 C010 C01J C00V -0.1(10) . . . . ?
C018 C00X C01P C01N 177.6(8) . . . . ?
C019 C00T C00W C00O -179.2(6) . . . . ?
C01B C00G C00Z C00Q 163.9(6) . . . . ?
C01F C00S C01M C01N 176.9(7) . . . . ?
C01G C00A C00C C00K -170.8(6) . . . . ?
C01I C00U C012 C01H 179.6(6) . . . . ?
C01J C00V C00Y C01K 58.8(8) . . . . ?
C01J C00V C00Y C021 -63.7(8) . . . . ?
C01J C010 C015 C00D 0.2(10) . . . . ?
C01M C00S C01F C01T 24.8(10) . . . . ?
C01M C00S C01F C01V -99.0(8) . . . . ?
C01M C01N C01P C00X -0.9(14) . . . . ?
C01P C00X C018 C01R 47.6(9) . . . . ?
C01P C00X C018 C01W -74.6(8) . . . . ?
C01Q C00Q C00Z C00G -167.7(6) . . . . ?
C029 C2 C025 C028 -178.4(17) . . . . ?
C029 C2 C024 C1AA 178.3(17) . . . . ?
C3 C1 C027 C7 0.0 . . . . ?
C1 C3 C026 C02A 0.0 . . . . ?
C1 C027 C7 C02A 0.0 . . . . ?
C027 C7 C02A C026 0.0 . . . . ?
C7 C02A C026 C3 0.0 . . . . ?
C026 C3 C1 C027 0.0 . . . . ?
C6 C3 C1 C027 -178.7(15) . . . . ?
C6 C3 C026 C02A 178.8(14) . . . . ?
C2 C025 C028 C0AA 0.0 . . . . ?
C025 C2 C024 C1AA 0.0 . . . . ?
C025 C028 C0AA C1AA 0.0 . . . . ?
C028 C0AA C1AA C024 0.0 . . . . ?
C0AA C1AA C024 C2 0.0 . . . . ?
C024 C2 C025 C028 0.0 . . . . ?
C0 C2A C4 C8 -172(2) . . . . ?
C0 C2A C5 C1AB 172(2) . . . . ?
C2A C4 C8 C0AB 0.0 . . . . ?
C4 C2A C5 C1AB 0.0 . . . . ?
C4 C8 C0AB C1AB 0.0 . . . . ?
C8 C0AB C1AB C5 0.0 . . . . ?
C0AB C1AB C5 C2A 0.0 . . . . ?
C5 C2A C4 C8 0.0 . . . . ?
C9 C3A C1A C10 -13(6) . . . . ?
C9 C02B C7A C10 10(6) . . . . ?
C3A C9 C02B C7A -5(5) . . . . ?
C3A C1A C10 C7A 17(6) . . . . ?
C1A C10 C7A C02B -17(6) . . . . ?
C6A C3A C1A C10 168(4) . . . . ?
C02B C9 C3A C1A 6(4) . . . . ?
C02B C9 C3A C6A -175(3) . . . . ?
