#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:33:28 +0200 (dom 06 de sep de 2020) $
#$Revision: 256067 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/50/7705031.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_7705031
loop_
_publ_author_name
'Bakewell, Clare'
_publ_section_title
;
 Magnesium hydrides bearing sterically demanding amidinate ligands:
 synthesis, reactivity and catalytic application.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11354
_journal_page_last               11360
_journal_paper_doi               10.1039/d0dt02523b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C106 H103.37 Mg2 N4 O0.63'
_chemical_formula_sum            'C106 H103.39 Mg2 N4 O0.61'
_chemical_formula_weight         1491.62
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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             2020-07-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-16 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                95.5850(10)
_cell_angle_beta                 97.1380(10)
_cell_angle_gamma                112.921(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5273(2)
_cell_length_b                   13.5524(2)
_cell_length_c                   28.3251(4)
_cell_measurement_reflns_used    39082
_cell_measurement_temperature    149.95(10)
_cell_measurement_theta_max      72.6000
_cell_measurement_theta_min      3.6210
_cell_volume                     4684.98(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4061
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  20.00   1.00    2.50    --   34.00  94.00-175.65   25
  2  ω     -3.00  22.00   1.00    2.50    --   34.00  89.00 -34.81   25
  3  ω      2.00  31.00   1.00    2.50    --   38.00  87.00 116.58   29
  4  ω   -116.00 -18.00   1.00    2.50    --  -42.75 -38.00-120.00   98
  5  ω   -122.00  -4.00   1.00    2.50    --  -42.75 -19.00 -30.00  118
  6  ω    -67.00  28.00   1.00    2.50    --  -42.75  38.00 -30.00   95
  7  ω    -67.00  31.00   1.00    2.50    --  -42.75  38.00  60.00   98
  8  ω      8.00  33.00   1.00    2.50    --   42.75  83.00  26.67   25
  9  ω      8.00  33.00   1.00    2.50    --   42.75  83.00-139.98   25
 10  ω     28.00  99.00   1.00    2.50    --   42.75-125.00-150.00   71
 11  ω     14.00  39.00   1.00    2.50    --   46.00  76.00 147.98   25
 12  ω     30.00  56.00   1.00    2.50    --   58.00  74.00-149.65   26
 13  ω     31.00  57.00   1.00    2.50    --   62.00  72.00  77.78   26
 14  ω    101.00 127.00   1.00    2.50    --   62.00  73.00 -59.95   26
 15  ω    109.00 134.00   1.00    2.50    --   62.00  74.00-113.39   25
 16  ω     31.00  57.00   1.00    2.50    --   62.00  74.00 112.11   26
 17  ω     30.00  58.00   1.00    2.50    --   62.00  73.00 155.13   28
 18  ω     30.00  56.00   1.00    2.50    --   62.00  74.00-113.39   26
 19  ω     30.00  60.00   1.00    2.50    --   62.00  73.00 -59.95   30
 20  ω     37.00  65.00   1.00    2.50    --   66.00  69.00  57.97   28
 21  ω    118.00 144.00   1.00    2.50    --   70.00  72.00 -21.34   26
 22  ω     39.00  65.00   1.00    2.50    --   70.00  72.00 -21.34   26
 23  ω     38.00  65.00   1.00    2.50    --   70.00  73.00  10.11   27
 24  ω     38.00  64.00   1.00    2.50    --   70.00  74.00 173.25   26
 25  ω     50.00  76.00   1.00   10.00    --   78.00  71.00 -88.30   26
 26  ω    112.00 139.00   1.00   10.00    --   78.00  62.00 -91.50   27
 27  ω     49.00  74.00   1.00   10.00    --   78.00  62.00 -91.50   25
 28  ω     49.00  83.00   1.00   10.00    --   78.00  68.00  29.13   34
 29  ω     48.00  74.00   1.00   10.00    --   78.00  66.00-128.10   26
 30  ω     50.00  75.00   1.00   10.00    --   82.00  73.00  78.74   25
 31  ω     53.00  78.00   1.00   10.00    --   82.00  66.00 117.98   25
 32  ω     55.00  80.00   1.00   10.00    --   86.00  69.00 132.39   25
 33  ω     59.00  86.00   1.00   10.00    --   90.00  71.00 174.54   27
 34  ω     61.00  99.00   1.00   10.00    --   90.00  72.00 -43.35   38
 35  ω    119.00 145.00   1.00   10.00    --   90.00  74.00 146.13   26
 36  ω     58.00  88.00   1.00   10.00    --   90.00  74.00 146.13   30
 37  ω    141.00 167.00   1.00   10.00    --   94.00  67.00 -63.31   26
 38  ω     64.00 100.00   1.00   10.00    --   94.00  67.00 -63.31   36
 39  ω     69.00  94.00   1.00   10.00    --   94.00  48.00-133.13   25
 40  ω     82.00 168.00   1.00   10.00    --  104.49  53.00 -32.75   86
 41  ω     77.00 151.00   1.00   10.00    --  104.49  61.00  60.00   74
 42  ω     37.00 107.00   1.00   10.00    --  104.49-102.00 170.89   70
 43  ω    114.00 178.00   1.00   10.00    --  104.49  72.00-147.71   64
 44  ω     75.00 158.00   1.00   10.00    --  104.49  61.00-180.00   83
 45  ω     74.00 100.00   1.00   10.00    --  104.49  72.00-147.71   26
 46  ω     44.00 106.00   1.00   10.00    --  104.49-125.00 150.00   62
 47  ω    113.00 164.00   1.00   10.00    --  104.49  61.00   0.00   51
 48  ω     75.00 101.00   1.00   10.00    --  104.49  61.00   0.00   26
 49  ω     76.00 166.00   1.00   10.00    --  104.49  61.00 -90.00   90
 50  ω    121.00 158.00   1.00   10.00    --  104.49 125.00  90.00   37
 51  ω     75.00 105.00   1.00   10.00    --  104.49 -94.00-150.00   30
 52  ω     34.00  70.00   1.00   10.00    --  104.49 -94.00-150.00   36
 53  ω    134.00 171.00   1.00   10.00    --  104.49  61.00  30.00   37
 54  ω     75.00 119.00   1.00   10.00    --  104.49  61.00  30.00   44
 55  ω     29.00  71.00   1.00   10.00    --  104.49 -94.00  60.00   42
 56  ω    126.00 159.00   1.00   10.00    --  104.49 125.00   0.00   33
 57  ω     77.00 108.00   1.00   10.00    --  104.49  61.00-120.00   31
 58  ω     75.00 175.00   1.00   10.00    --  104.49  61.00 120.00  100
 59  ω     22.00 106.00   1.00   10.00    --  104.49 -94.00  30.00   84
 60  ω     75.00 154.00   1.00   10.00    --  104.49  61.00  90.00   79
 61  ω     23.00 105.00   1.00   10.00    --  104.49 -94.00 -60.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0257207000
_diffrn_orient_matrix_UB_12      0.0436661000
_diffrn_orient_matrix_UB_13      -0.0460876000
_diffrn_orient_matrix_UB_21      -0.1229643000
_diffrn_orient_matrix_UB_22      -0.0602835000
_diffrn_orient_matrix_UB_23      -0.0001526000
_diffrn_orient_matrix_UB_31      0.0009623000
_diffrn_orient_matrix_UB_32      0.1004429000
_diffrn_orient_matrix_UB_33      0.0309634000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            79427
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.773
_diffrn_reflns_theta_min         3.587
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene/hexane'
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.134
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1182
_refine_ls_number_reflns         18287
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0529P)²+1.8474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16638
_reflns_number_total             18287
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02523b2.cif
_cod_data_source_block           xstr
_cod_depositor_comments
'Adding full bibliography for 7705030--7705034.cif.'
_cod_original_cell_volume        4684.98(13)
_cod_database_code               7705031
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C106 H104 N4 Mg2'
_chemical_oxdiff_usercomment     CB-125
_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.
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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. Uiso/Uaniso restraints and constraints
O7AA \\sim HD \\sim HE \\sim OF: within 1A with sigma of 0.001 and sigma for
terminal atoms of 0.001
3. Others
 Sof(O7AA)=Sof(OF)=1-FVAR(1)
 Sof(HD)=Sof(HE)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C016(H016), C01G(H01G), C01H(H01H), C01I(H01I), C01N(H01N), C01P(H01P),
 C01T(H01T), C01V(H01V), C01Y(H01Y), C01Z(H01Z), C021(H021), C022(H022),
 C026(H026), C027(H027), C028(H028), C02A(H02A), C02B(H02B), C02G(H02K),
 C02J(H02N), C02K(H02O), C02M(H02Q), C02O(H02U), C02P(H02V), C02T(H0AA),
 C02U(H1AA), C02V(H2AA), C02X(H4AA), C02Y(H5AA), C02Z(H6AA), C030(H030)
4.b Idealised Me refined as rotating group:
 C01M(H01A,H01B,H01E), C01S(H01M,H01Q,H01S), C02D(H02D,H02E,H02F), C02F(H02H,
 H02I,H02J), C02N(H02R,H02S,H02T), C02Q(H02W,H02X,H02Y), C02R(H02Z,H,HA),
 C02W(H3AA,HB,HC), C031(H03A,H03B,H03C), C032(H03D,H03E,H03F), C033(H03G,H03H,
 H03I), C034(H03J,H03K,H03L)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.561
_oxdiff_exptl_absorpt_empirical_full_min 0.772
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
Mg01 Mg 0.57884(3) 0.35908(4) 0.72492(2) 0.02860(10) Uani 1 1 d . . . . .
Mg02 Mg 0.46841(3) 0.24378(3) 0.79213(2) 0.02711(10) Uani 1 1 d . . . . .
N003 N 0.59907(8) 0.44729(8) 0.66826(4) 0.0231(2) Uani 1 1 d . . . . .
N004 N 0.73819(8) 0.45406(9) 0.72151(4) 0.0249(2) Uani 1 1 d . . . . .
N005 N 0.46556(8) 0.20157(8) 0.86076(4) 0.0238(2) Uani 1 1 d . . . . .
N006 N 0.33802(8) 0.10608(8) 0.79657(4) 0.0254(2) Uani 1 1 d . . . . .
C007 C 0.70722(10) 0.48419(9) 0.68097(4) 0.0218(2) Uani 1 1 d . . . . .
C008 C 0.54324(9) 0.44721(10) 0.62240(4) 0.0225(2) Uani 1 1 d . . . . .
C009 C 0.78625(9) 0.55085(10) 0.65197(4) 0.0237(2) Uani 1 1 d . . . . .
C00A C 0.37175(10) 0.11548(10) 0.84363(4) 0.0227(2) Uani 1 1 d . . . . .
C00B C 0.46046(10) 0.27423(10) 0.94340(4) 0.0240(2) Uani 1 1 d . . . . .
C00C C 0.51153(10) 0.23412(9) 0.91038(4) 0.0227(2) Uani 1 1 d . . . . .
C00D C 0.48266(10) 0.51098(10) 0.61797(4) 0.0246(2) Uani 1 1 d . . . . .
C00E C 0.37573(10) 0.58212(11) 0.66761(5) 0.0275(3) Uani 1 1 d . . . . .
C00F C 0.61403(10) 0.23456(10) 0.92621(4) 0.0249(2) Uani 1 1 d . . . . .
C00G C 0.30713(10) 0.03846(10) 0.87365(4) 0.0241(2) Uani 1 1 d . . . . .
C00H C 0.53393(10) 0.37134(10) 0.58259(4) 0.0252(2) Uani 1 1 d . . . . .
C00I C 0.78650(10) 0.64871(11) 0.64126(5) 0.0275(3) Uani 1 1 d . . . . .
C00J C 0.84757(10) 0.49563(11) 0.74624(4) 0.0263(3) Uani 1 1 d . . . . .
C00K C 0.25941(10) 0.00894(10) 0.76787(4) 0.0266(3) Uani 1 1 d . . . . .
C00L C 0.60854(11) 0.30056(10) 1.00847(5) 0.0278(3) Uani 1 1 d . . . . .
C00M C 0.35570(11) -0.00348(10) 0.90787(5) 0.0278(3) Uani 1 1 d . . . . .
C00N C 0.40369(11) 0.42167(11) 0.53502(5) 0.0286(3) Uani 1 1 d . . . . .
C00O C 0.58791(11) 0.29220(11) 0.58805(5) 0.0276(3) Uani 1 1 d . . . . .
C00P C 0.41368(10) 0.49617(11) 0.57451(5) 0.0281(3) Uani 1 1 d . . . . .
C00Q C 0.35731(10) 0.28937(10) 0.92474(5) 0.0266(3) Uani 1 1 d . . . . .
C00R C 0.66097(11) 0.26901(11) 0.97492(5) 0.0281(3) Uani 1 1 d . . . . .
C00S C 0.56610(11) 0.70867(11) 0.65895(5) 0.0311(3) Uani 1 1 d . . . . .
C00T C 0.67472(10) 0.19772(11) 0.89135(5) 0.0275(3) Uani 1 1 d . . . . .
C00U C 0.50864(11) 0.30394(10) 0.99177(5) 0.0270(3) Uani 1 1 d . . . . .
C00V C 0.29750(10) 0.30615(11) 0.96479(5) 0.0287(3) Uani 1 1 d . . . . .
C00W C 0.48926(10) 0.59218(11) 0.66086(5) 0.0270(3) Uani 1 1 d . . . . .
C00X C 0.86050(11) 0.51526(12) 0.63484(5) 0.0299(3) Uani 1 1 d . . . . .
C00Y C 0.85901(11) 0.70942(12) 0.61401(5) 0.0321(3) Uani 1 1 d . . . . .
C00Z C 0.61463(12) 0.25552(11) 0.54046(5) 0.0310(3) Uani 1 1 d . . . . .
C010 C 0.90099(11) 0.42500(12) 0.74826(5) 0.0306(3) Uani 1 1 d . . . . .
C011 C 0.46573(11) 0.36091(11) 0.53967(5) 0.0287(3) Uani 1 1 d . . . . .
C012 C 0.89714(11) 0.60232(11) 0.77175(5) 0.0314(3) Uani 1 1 d . . . . .
C013 C 0.27601(11) -0.08765(11) 0.76407(5) 0.0301(3) Uani 1 1 d . . . . .
C014 C 0.52073(12) 0.19744(11) 0.61187(5) 0.0317(3) Uani 1 1 d . . . . .
C015 C 0.79272(11) 0.28096(12) 0.89786(5) 0.0336(3) Uani 1 1 d . . . . .
C016 C 0.32715(11) 0.64474(12) 0.64691(5) 0.0321(3) Uani 1 1 d . . . . .
H016 H 0.365765 0.697458 0.629596 0.039 Uiso 1 1 calc R . . . .
C017 C 0.29299(12) -0.07532(12) 0.93494(5) 0.0346(3) Uani 1 1 d . . . . .
C018 C 0.66671(11) 0.08274(11) 0.89293(5) 0.0313(3) Uani 1 1 d . . . . .
C019 C 0.19496(11) 0.00775(11) 0.86754(5) 0.0310(3) Uani 1 1 d . . . . .
C01A C 0.93159(11) 0.67310(12) 0.59569(5) 0.0335(3) Uani 1 1 d . . . . .
C01B C 0.37945(11) 0.37718(11) 0.89272(5) 0.0305(3) Uani 1 1 d . . . . .
C01C C 0.56863(13) 0.13158(12) 0.63048(5) 0.0353(3) Uani 1 1 d . . . . .
C01D C 0.30492(12) 0.40764(12) 0.98361(5) 0.0344(3) Uani 1 1 d . . . . .
C01E C 0.16845(11) 0.01446(12) 0.74030(5) 0.0344(3) Uani 1 1 d . . . . .
C01F C 0.37559(12) -0.09794(12) 0.79060(5) 0.0321(3) Uani 1 1 d . . . . .
C01G C 0.16407(12) 0.55314(13) 0.67824(6) 0.0378(3) Uani 1 1 d . . . . .
H01G H 0.093546 0.543305 0.681756 0.045 Uiso 1 1 calc R . . . .
C01H C 0.31711(12) 0.50524(12) 0.69399(5) 0.0363(3) Uani 1 1 d . . . . .
H01H H 0.348375 0.462637 0.708090 0.044 Uiso 1 1 calc R . . . .
C01I C 0.48066(13) 0.46253(12) 0.89717(6) 0.0376(3) Uani 1 1 d . . . . .
H01I H 0.538301 0.466517 0.920028 0.045 Uiso 1 1 calc R . . . .
C01J C 0.93114(11) 0.57551(13) 0.60649(5) 0.0346(3) Uani 1 1 d . . . . .
C01K C 0.83272(12) 0.67253(12) 0.77506(5) 0.0364(3) Uani 1 1 d . . . . .
C01L C 0.84542(12) 0.30775(12) 0.72348(6) 0.0361(3) Uani 1 1 d . . . . .
C01M C 0.65826(13) 0.33189(13) 1.06135(5) 0.0381(3) Uani 1 1 d . . . . .
H01A H 0.616156 0.277769 1.078793 0.057 Uiso 1 1 calc GR . . . .
H01B H 0.658484 0.400733 1.073342 0.057 Uiso 1 1 calc GR . . . .
H01E H 0.731741 0.337100 1.065537 0.057 Uiso 1 1 calc GR . . . .
C01N C 0.22161(12) 0.62935(12) 0.65182(5) 0.0359(3) Uani 1 1 d . . . . .
H01N H 0.189444 0.670685 0.637194 0.043 Uiso 1 1 calc R . . . .
C01O C 0.50868(15) 0.04288(13) 0.65088(6) 0.0426(4) Uani 1 1 d . . . . .
C01P C 0.58159(13) 0.74971(12) 0.61632(6) 0.0399(3) Uani 1 1 d . . . . .
H01P H 0.541764 0.706085 0.587248 0.048 Uiso 1 1 calc R . . . .
C01Q C 0.18118(12) -0.10510(13) 0.92940(6) 0.0398(3) Uani 1 1 d . . . . .
C01R C 0.13355(12) -0.06196(13) 0.89563(6) 0.0385(3) Uani 1 1 d . . . . .
C01S C 0.32515(12) 0.40330(13) 0.48915(5) 0.0367(3) Uani 1 1 d . . . . .
H01M H 0.281266 0.443355 0.493896 0.055 Uiso 1 1 calc GR . . . .
H01Q H 0.278924 0.327366 0.480539 0.055 Uiso 1 1 calc GR . . . .
H01S H 0.365169 0.427479 0.463773 0.055 Uiso 1 1 calc GR . . . .
C01T C 1.00582(12) 0.46432(14) 0.77518(5) 0.0394(3) Uani 1 1 d . . . . .
H01T H 1.041710 0.418294 0.777446 0.047 Uiso 1 1 calc R . . . .
C01U C 0.70396(13) 0.32719(13) 0.52403(6) 0.0387(3) Uani 1 1 d . . . . .
C01V C 1.00365(12) 0.63830(13) 0.79689(6) 0.0416(3) Uani 1 1 d . . . . .
H01V H 1.039096 0.709458 0.812828 0.050 Uiso 1 1 calc R . . . .
C01W C 0.24998(13) 0.42006(14) 1.02058(6) 0.0410(3) Uani 1 1 d . . . . .
C01X C 0.63809(12) 0.02779(12) 0.93108(6) 0.0374(3) Uani 1 1 d . . . . .
C01Y C 0.62482(12) 0.77709(13) 0.70189(6) 0.0421(3) Uani 1 1 d . . . . .
H01Y H 0.614163 0.751971 0.731047 0.050 Uiso 1 1 calc R . . . .
C01Z C 1.05731(12) 0.56975(15) 0.79847(6) 0.0451(4) Uani 1 1 d . . . . .
H01Z H 1.128298 0.595089 0.815305 0.054 Uiso 1 1 calc R . . . .
C020 C 0.18797(13) 0.33089(15) 1.03933(6) 0.0459(4) Uani 1 1 d . . . . .
C021 C 0.19887(14) -0.17755(12) 0.73263(6) 0.0429(4) Uani 1 1 d . . . . .
H021 H 0.206944 -0.242831 0.730526 0.051 Uiso 1 1 calc R . . . .
C022 C 0.21245(13) 0.49148(13) 0.69947(6) 0.0414(3) Uani 1 1 d . . . . .
H022 H 0.174369 0.440370 0.717572 0.050 Uiso 1 1 calc R . . . .
C023 C 0.40093(15) 0.01818(14) 0.65322(6) 0.0471(4) Uani 1 1 d . . . . .
C024 C 0.55080(16) 0.15670(13) 0.51166(6) 0.0464(4) Uani 1 1 d . . . . .
C025 C 0.23418(13) 0.21680(13) 0.98401(6) 0.0410(3) Uani 1 1 d . . . . .
C026 C 0.81165(15) 0.38275(13) 0.88541(7) 0.0481(4) Uani 1 1 d . . . . .
H026 H 0.752954 0.397890 0.873185 0.058 Uiso 1 1 calc R . . . .
C027 C 0.29507(14) 0.37445(15) 0.85845(6) 0.0457(4) Uani 1 1 d . . . . .
H027 H 0.226239 0.318392 0.854854 0.055 Uiso 1 1 calc R . . . .
C028 C 0.73046(16) 0.29977(16) 0.48037(6) 0.0507(4) Uani 1 1 d . . . . .
H028 H 0.790460 0.348590 0.469871 0.061 Uiso 1 1 calc R . . . .
C029 C 0.14745(13) 0.11677(14) 0.74678(7) 0.0448(4) Uani 1 1 d . . . . .
C02A C 0.88126(13) 0.26018(16) 0.91601(6) 0.0498(4) Uani 1 1 d . . . . .
H02A H 0.870271 0.192365 0.924236 0.060 Uiso 1 1 calc R . . . .
C02B C 0.09648(13) -0.07683(14) 0.70805(6) 0.0474(4) Uani 1 1 d . . . . .
H02B H 0.037707 -0.073365 0.688532 0.057 Uiso 1 1 calc R . . . .
C02C C 0.41230(14) 0.17181(15) 0.61474(7) 0.0502(4) Uani 1 1 d . . . . .
C02D C 0.91401(15) 0.27651(14) 0.69096(7) 0.0475(4) Uani 1 1 d . . . . .
H02D H 0.934238 0.326700 0.668576 0.071 Uiso 1 1 calc GR . . . .
H02E H 0.872350 0.204518 0.673553 0.071 Uiso 1 1 calc GR . . . .
H02F H 0.978563 0.278668 0.710299 0.071 Uiso 1 1 calc GR . . . .
C02E C 0.18017(15) 0.22922(16) 1.02116(7) 0.0509(4) Uani 1 1 d . . . . .
C02F C 0.81402(15) 0.23123(14) 0.76034(7) 0.0504(4) Uani 1 1 d . . . . .
H02H H 0.878568 0.238858 0.781562 0.076 Uiso 1 1 calc GR . . . .
H02I H 0.777264 0.157744 0.743940 0.076 Uiso 1 1 calc GR . . . .
H02J H 0.766449 0.248885 0.778726 0.076 Uiso 1 1 calc GR . . . .
C02G C 0.49718(17) 0.54210(14) 0.86799(7) 0.0523(4) Uani 1 1 d . . . . .
H02K H 0.565712 0.598527 0.871376 0.063 Uiso 1 1 calc R . . . .
C02H C 0.69206(16) 0.03056(15) 0.85429(7) 0.0498(4) Uani 1 1 d . . . . .
C02I C 0.11085(15) -0.17242(14) 0.70454(7) 0.0522(4) Uani 1 1 d . . . . .
C02J C 0.5777(2) 0.12969(15) 0.46782(6) 0.0591(5) Uani 1 1 d . . . . .
H02N H 0.534272 0.063243 0.448634 0.071 Uiso 1 1 calc R . . . .
C02K C 0.65560(14) 0.85493(14) 0.61627(8) 0.0517(4) Uani 1 1 d . . . . .
H02O H 0.665155 0.881248 0.587297 0.062 Uiso 1 1 calc R . . . .
C02L C 0.66797(19) 0.20027(16) 0.45256(6) 0.0557(5) Uani 1 1 d . . . . .
C02M C 0.69892(14) 0.88208(14) 0.70183(8) 0.0549(5) Uani 1 1 d . . . . .
H02Q H 0.737803 0.926534 0.730855 0.066 Uiso 1 1 calc R . . . .
C02N C 0.34520(16) -0.19753(14) 0.81595(7) 0.0513(4) Uani 1 1 d . . . . .
H02R H 0.291481 -0.198383 0.835283 0.077 Uiso 1 1 calc GR . . . .
H02S H 0.409006 -0.194653 0.836196 0.077 Uiso 1 1 calc GR . . . .
H02T H 0.316040 -0.262112 0.792305 0.077 Uiso 1 1 calc GR . . . .
C02O C 0.71525(14) 0.92077(14) 0.65930(8) 0.0577(5) Uani 1 1 d . . . . .
H02U H 0.766066 0.990796 0.659317 0.069 Uiso 1 1 calc R . . . .
C02P C 0.63675(15) -0.07547(13) 0.93154(7) 0.0501(4) Uani 1 1 d . . . . .
H02V H 0.617285 -0.111154 0.957561 0.060 Uiso 1 1 calc R . . . .
C02Q C 0.45354(15) -0.10003(18) 0.75633(6) 0.0550(5) Uani 1 1 d . . . . .
H02W H 0.415767 -0.158471 0.729945 0.082 Uiso 1 1 calc GR . . . .
H02X H 0.513827 -0.110470 0.773286 0.082 Uiso 1 1 calc GR . . . .
H02Y H 0.480075 -0.032456 0.744191 0.082 Uiso 1 1 calc GR . . . .
C02R C 1.00986(14) 0.74005(17) 0.56589(7) 0.0531(4) Uani 1 1 d . . . . .
H02Z H 0.972129 0.767330 0.543208 0.080 Uiso 1 1 calc GR . . . .
H H 1.038738 0.695638 0.548832 0.080 Uiso 1 1 calc GR . . . .
HA H 1.068492 0.799748 0.586671 0.080 Uiso 1 1 calc GR . . . .
C02S C 0.35234(16) 0.08235(16) 0.63506(8) 0.0573(5) Uani 1 1 d . . . . .
C02T C 0.4128(2) 0.53811(17) 0.83408(7) 0.0603(5) Uani 1 1 d . . . . .
H0AA H 0.423938 0.591455 0.814556 0.072 Uiso 1 1 calc R . . . .
C02U C 0.31246(19) 0.45456(18) 0.82950(6) 0.0597(5) Uani 1 1 d . . . . .
H1AA H 0.255115 0.451389 0.806699 0.072 Uiso 1 1 calc R . . . .
C02V C 0.66416(18) -0.12465(15) 0.89355(8) 0.0618(5) Uani 1 1 d . . . . .
H2AA H 0.664156 -0.193189 0.893931 0.074 Uiso 1 1 calc R . . . .
C02W C 0.11325(16) -0.18293(19) 0.95909(8) 0.0681(6) Uani 1 1 d . . . . .
H3AA H 0.098842 -0.255916 0.945494 0.102 Uiso 1 1 calc GR . . . .
HB H 0.045549 -0.175441 0.959110 0.102 Uiso 1 1 calc GR . . . .
HC H 0.152114 -0.167000 0.991556 0.102 Uiso 1 1 calc GR . . . .
C02X C 0.6916(2) -0.07165(17) 0.85500(8) 0.0658(6) Uani 1 1 d . . . . .
H4AA H 0.709949 -0.104723 0.829205 0.079 Uiso 1 1 calc R . . . .
C02Y C 0.91614(19) 0.46144(17) 0.89094(9) 0.0722(7) Uani 1 1 d . . . . .
H5AA H 0.927660 0.528903 0.882158 0.087 Uiso 1 1 calc R . . . .
C02Z C 0.98653(16) 0.3401(2) 0.92202(8) 0.0749(7) Uani 1 1 d . . . . .
H6AA H 1.045663 0.325993 0.934561 0.090 Uiso 1 1 calc R . . . .
C030 C 1.00323(18) 0.4402(2) 0.90941(9) 0.0823(8) Uani 1 1 d . . . . .
H030 H 1.073689 0.493614 0.913412 0.099 Uiso 1 1 calc R . . . .
C031 C 0.89984(19) 0.79297(16) 0.78364(12) 0.0844(8) Uani 1 1 d . . . . .
H03A H 0.944806 0.814095 0.815004 0.127 Uiso 1 1 calc GR . . . .
H03B H 0.852352 0.830318 0.781834 0.127 Uiso 1 1 calc GR . . . .
H03C H 0.945208 0.811384 0.759573 0.127 Uiso 1 1 calc GR . . . .
C032 C 0.03176(17) 0.09362(19) 0.75518(9) 0.0695(6) Uani 1 1 d . . . . .
H03D H -0.018904 0.056997 0.725801 0.104 Uiso 1 1 calc GR . . . .
H03E H 0.026362 0.160753 0.765316 0.104 Uiso 1 1 calc GR . . . .
H03F H 0.015040 0.048541 0.779724 0.104 Uiso 1 1 calc GR . . . .
C033 C 0.1738(2) 0.17983(19) 0.70576(10) 0.0771(7) Uani 1 1 d . . . . .
H03G H 0.247911 0.196188 0.702202 0.116 Uiso 1 1 calc GR . . . .
H03H H 0.164402 0.246176 0.712400 0.116 Uiso 1 1 calc GR . . . .
H03I H 0.125757 0.137335 0.676517 0.116 Uiso 1 1 calc GR . . . .
C034 C 0.7590(2) 0.6406(2) 0.81216(9) 0.0835(8) Uani 1 1 d . . . . .
H03J H 0.717966 0.563412 0.806343 0.125 Uiso 1 1 calc GR . . . .
H03K H 0.709870 0.676096 0.809780 0.125 Uiso 1 1 calc GR . . . .
H03L H 0.802530 0.662169 0.843860 0.125 Uiso 1 1 calc GR . . . .
H01F H 0.4175(12) -0.0332(13) 0.8151(6) 0.028(4) Uiso 1 1 d . . . . .
H00I H 0.7377(13) 0.6751(13) 0.6530(6) 0.030(4) Uiso 1 1 d . . . . .
H00T H 0.6405(12) 0.1975(12) 0.8588(6) 0.030(4) Uiso 1 1 d . . . . .
H01L H 0.7754(14) 0.3004(13) 0.7030(6) 0.038(4) Uiso 1 1 d . . . . .
H01X H 0.6183(14) 0.0629(14) 0.9577(6) 0.042(5) Uiso 1 1 d . . . . .
H00Q H 0.3067(13) 0.2230(13) 0.9041(6) 0.033(4) Uiso 1 1 d . . . . .
H00X H 0.8596(13) 0.4471(13) 0.6419(6) 0.033(4) Uiso 1 1 d . . . . .
H00R H 0.7340(14) 0.2734(13) 0.9863(6) 0.035(4) Uiso 1 1 d . . . . .
H017 H 0.3297(14) -0.1052(14) 0.9579(6) 0.044(5) Uiso 1 1 d . . . . .
H00M H 0.4345(13) 0.0171(13) 0.9121(6) 0.031(4) Uiso 1 1 d . . . . .
H019 H 0.1604(14) 0.0350(14) 0.8426(6) 0.039(4) Uiso 1 1 d . . . . .
H00U H 0.4727(13) 0.3310(13) 1.0147(6) 0.034(4) Uiso 1 1 d . . . . .
H011 H 0.4560(13) 0.3051(13) 0.5120(6) 0.035(4) Uiso 1 1 d . . . . .
H01R H 0.0558(16) -0.0815(15) 0.8922(7) 0.048(5) Uiso 1 1 d . . . . .
H00Y H 0.8601(14) 0.7766(14) 0.6073(6) 0.040(4) Uiso 1 1 d . . . . .
H01O H 0.5430(16) -0.0016(17) 0.6637(7) 0.057(5) Uiso 1 1 d . . . . .
H024 H 0.4828(16) 0.1050(17) 0.5220(7) 0.056(5) Uiso 1 1 d . . . . .
H00W H 0.5181(12) 0.5705(12) 0.6895(6) 0.029(4) Uiso 1 1 d . . . . .
H01D H 0.3496(15) 0.4716(15) 0.9698(7) 0.048(5) Uiso 1 1 d . . . . .
H01J H 0.9814(14) 0.5478(14) 0.5950(6) 0.041(4) Uiso 1 1 d . . . . .
H025 H 0.2292(14) 0.1479(15) 0.9728(6) 0.040(4) Uiso 1 1 d . . . . .
H00P H 0.3696(13) 0.5370(13) 0.5714(6) 0.034(4) Uiso 1 1 d . . . . .
H01K H 0.7857(16) 0.6574(15) 0.7445(7) 0.052(5) Uiso 1 1 d . . . . .
H00O H 0.6589(13) 0.3310(12) 0.6099(5) 0.028(4) Uiso 1 1 d . . . . .
H01U H 0.7498(15) 0.3980(16) 0.5438(7) 0.049(5) Uiso 1 1 d . . . . .
H02G H 0.1404(18) 0.1639(18) 1.0352(8) 0.069(6) Uiso 1 1 d . . . . .
H01W H 0.2546(16) 0.4939(16) 1.0332(7) 0.054(5) Uiso 1 1 d . . . . .
H01C H 0.6452(14) 0.1495(13) 0.6293(6) 0.037(4) Uiso 1 1 d . . . . .
H02C H 0.3752(17) 0.2145(17) 0.6017(7) 0.062(6) Uiso 1 1 d . . . . .
H02P H 0.6869(18) 0.1814(18) 0.4228(8) 0.068(6) Uiso 1 1 d . . . . .
H029 H 0.1921(18) 0.1615(18) 0.7771(8) 0.065(6) Uiso 1 1 d . . . . .
H02 H 0.271(2) 0.066(2) 0.6380(9) 0.082(7) Uiso 1 1 d . . . . .
H023 H 0.3593(16) -0.0453(17) 0.6673(7) 0.056(5) Uiso 1 1 d . . . . .
H020 H 0.1523(16) 0.3445(16) 1.0661(7) 0.056(5) Uiso 1 1 d . . . . .
H02L H 0.7129(17) 0.0718(18) 0.8264(8) 0.065(6) Uiso 1 1 d . . . . .
H02M H 0.0606(18) -0.2381(19) 0.6831(8) 0.070(6) Uiso 1 1 d . . . . .
HD H 0.516(3) 0.391(3) 0.7862(13) 0.0530(17) Uiso 0.686(5) 1 d . U P A 1
HE H 0.537(3) 0.228(3) 0.7366(15) 0.0576(17) Uiso 0.686(5) 1 d . U P A 1
O7AA O 0.4937(4) 0.3795(4) 0.77284(16) 0.0534(13) Uiso 0.314(5) 1 d . U P A 2
OF O 0.5539(5) 0.2269(5) 0.7467(2) 0.0577(14) Uiso 0.314(5) 1 d . U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 6 7 0.0787
-2 -6 -7 0.0597
-9 1 1 0.0784
4 -7 -10 0.0919
2 -2 -18 0.0985
-8 7 3 0.0735
8 0 -1 0.0508
-4 9 1 0.0696
-1 1 18 0.0991
3 -4 16 0.1558
-2 -4 -11 0.0628
-4 -5 4 0.0924
-7 2 12 0.0942
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
N004 Mg01 N003 65.22(4) . . ?
O7AA Mg01 N003 120.35(15) . . ?
O7AA Mg01 N004 127.75(15) . . ?
OF Mg01 N003 148.64(19) . . ?
OF Mg01 N004 115.95(18) . . ?
OF Mg01 O7AA 84.9(3) . . ?
N006 Mg02 N005 65.66(4) . . ?
O7AA Mg02 N005 129.40(15) . . ?
O7AA Mg02 N006 137.74(15) . . ?
OF Mg02 N005 129.10(16) . . ?
OF Mg02 N006 115.0(2) . . ?
OF Mg02 O7AA 86.2(2) . . ?
C007 N003 Mg01 90.04(7) . . ?
C007 N003 C008 125.19(10) . . ?
C008 N003 Mg01 140.53(8) . . ?
C007 N004 Mg01 91.07(8) . . ?
C007 N004 C00J 124.01(11) . . ?
C00J N004 Mg01 144.66(8) . . ?
C00A N005 Mg02 89.39(7) . . ?
C00A N005 C00C 123.50(10) . . ?
C00C N005 Mg02 146.37(8) . . ?
C00A N006 Mg02 91.47(8) . . ?
C00A N006 C00K 123.67(11) . . ?
C00K N006 Mg02 141.50(9) . . ?
N003 C007 C009 123.59(10) . . ?
N004 C007 N003 113.37(11) . . ?
N004 C007 C009 123.03(11) . . ?
C00D C008 N003 120.05(11) . . ?
C00D C008 C00H 119.12(11) . . ?
C00H C008 N003 120.10(11) . . ?
C00I C009 C007 121.00(11) . . ?
C00I C009 C00X 118.53(12) . . ?
C00X C009 C007 120.47(11) . . ?
N005 C00A C00G 124.49(11) . . ?
N006 C00A N005 113.47(11) . . ?
N006 C00A C00G 122.00(11) . . ?
C00C C00B C00Q 119.34(11) . . ?
C00U C00B C00C 119.00(11) . . ?
C00U C00B C00Q 121.58(11) . . ?
C00B C00C N005 121.46(11) . . ?
C00F C00C N005 118.90(11) . . ?
C00F C00C C00B 119.45(11) . . ?
C008 C00D C00W 120.26(11) . . ?
C00P C00D C008 119.15(11) . . ?
C00P C00D C00W 120.55(11) . . ?
C016 C00E C00W 122.33(12) . . ?
C01H C00E C00W 119.03(12) . . ?
C01H C00E C016 118.60(12) . . ?
C00C C00F C00T 121.23(11) . . ?
C00R C00F C00C 119.18(12) . . ?
C00R C00F C00T 119.59(11) . . ?
C00M C00G C00A 121.97(11) . . ?
C00M C00G C019 118.76(12) . . ?
C019 C00G C00A 119.26(11) . . ?
C008 C00H C00O 120.19(11) . . ?
C011 C00H C008 119.69(11) . . ?
C011 C00H C00O 119.75(11) . . ?
C00Y C00I C009 120.72(13) . . ?
C010 C00J N004 118.45(12) . . ?
C010 C00J C012 121.15(12) . . ?
C012 C00J N004 120.14(12) . . ?
C013 C00K N006 121.26(11) . . ?
C01E C00K N006 117.60(12) . . ?
C01E C00K C013 120.94(12) . . ?
C00R C00L C00U 117.79(12) . . ?
C00R C00L C01M 121.27(12) . . ?
C00U C00L C01M 120.93(12) . . ?
C017 C00M C00G 120.39(12) . . ?
C00P C00N C011 117.80(12) . . ?
C00P C00N C01S 121.55(12) . . ?
C011 C00N C01S 120.60(12) . . ?
C00H C00O C00Z 111.81(10) . . ?
C00H C00O C014 111.37(11) . . ?
C00Z C00O C014 113.03(11) . . ?
C00N C00P C00D 122.32(12) . . ?
C00V C00Q C00B 112.73(11) . . ?
C00V C00Q C01B 112.72(11) . . ?
C01B C00Q C00B 111.93(11) . . ?
C00L C00R C00F 122.20(12) . . ?
C01P C00S C00W 123.10(13) . . ?
C01P C00S C01Y 117.98(14) . . ?
C01Y C00S C00W 118.91(13) . . ?
C00F C00T C015 110.31(11) . . ?
C00F C00T C018 114.30(11) . . ?
C018 C00T C015 112.43(11) . . ?
C00B C00U C00L 122.08(12) . . ?
C01D C00V C00Q 122.61(12) . . ?
C01D C00V C025 118.35(13) . . ?
C025 C00V C00Q 119.03(12) . . ?
C00E C00W C00D 110.95(10) . . ?
C00S C00W C00D 113.45(11) . . ?
C00S C00W C00E 112.41(11) . . ?
C009 C00X C01J 120.28(13) . . ?
C00I C00Y C01A 121.12(13) . . ?
C01U C00Z C00O 118.34(13) . . ?
C024 C00Z C00O 123.06(14) . . ?
C024 C00Z C01U 118.50(14) . . ?
C00J C010 C01L 121.51(12) . . ?
C01T C010 C00J 118.20(14) . . ?
C01T C010 C01L 120.25(13) . . ?
C00N C011 C00H 121.89(12) . . ?
C00J C012 C01K 120.57(12) . . ?
C01V C012 C00J 118.02(13) . . ?
C01V C012 C01K 121.22(14) . . ?
C00K C013 C01F 123.88(12) . . ?
C021 C013 C00K 117.88(13) . . ?
C021 C013 C01F 118.18(13) . . ?
C01C C014 C00O 119.44(13) . . ?
C02C C014 C00O 122.61(13) . . ?
C02C C014 C01C 117.92(14) . . ?
C026 C015 C00T 118.28(14) . . ?
C02A C015 C00T 123.13(14) . . ?
C02A C015 C026 118.58(15) . . ?
C01N C016 C00E 120.63(13) . . ?
C00M C017 C01Q 121.03(13) . . ?
C01X C018 C00T 123.68(13) . . ?
C01X C018 C02H 117.83(14) . . ?
C02H C018 C00T 118.47(13) . . ?
C01R C019 C00G 120.32(13) . . ?
C00Y C01A C02R 120.48(14) . . ?
C01J C01A C00Y 117.95(12) . . ?
C01J C01A C02R 121.56(14) . . ?
C01I C01B C00Q 122.59(12) . . ?
C01I C01B C027 117.87(14) . . ?
C027 C01B C00Q 119.51(14) . . ?
C01O C01C C014 120.74(15) . . ?
C00V C01D C01W 121.03(14) . . ?
C00K C01E C029 120.63(13) . . ?
C02B C01E C00K 118.51(13) . . ?
C02B C01E C029 120.83(13) . . ?
C013 C01F C02N 112.42(13) . . ?
C013 C01F C02Q 110.69(12) . . ?
C02Q C01F C02N 110.37(14) . . ?
C01N C01G C022 119.25(13) . . ?
C022 C01H C00E 120.54(13) . . ?
C01B C01I C02G 120.95(16) . . ?
C01A C01J C00X 121.36(13) . . ?
C031 C01K C012 115.33(14) . . ?
C031 C01K C034 110.92(18) . . ?
C034 C01K C012 110.54(14) . . ?
C010 C01L C02D 112.73(13) . . ?
C010 C01L C02F 110.74(13) . . ?
C02F C01L C02D 110.92(13) . . ?
C01G C01N C016 120.42(13) . . ?
C023 C01O C01C 120.63(15) . . ?
C00S C01P C02K 121.03(16) . . ?
C017 C01Q C02W 120.88(14) . . ?
C01R C01Q C017 118.24(13) . . ?
C01R C01Q C02W 120.88(14) . . ?
C019 C01R C01Q 121.23(14) . . ?
C01Z C01T C010 121.36(14) . . ?
C028 C01U C00Z 121.03(16) . . ?
C01Z C01V C012 121.07(15) . . ?
C020 C01W C01D 119.92(15) . . ?
C018 C01X C02P 121.23(16) . . ?
C02M C01Y C00S 120.96(17) . . ?
C01T C01Z C01V 120.09(14) . . ?
C01W C020 C02E 119.79(15) . . ?
C02I C021 C013 121.71(15) . . ?
C01G C022 C01H 120.55(14) . . ?
C01O C023 C02S 119.42(16) . . ?
C00Z C024 C02J 120.18(17) . . ?
C02E C025 C00V 120.66(15) . . ?
C02Y C026 C015 120.92(19) . . ?
C02U C027 C01B 120.69(18) . . ?
C02L C028 C01U 119.97(17) . . ?
C01E C029 C032 112.34(15) . . ?
C033 C029 C01E 112.23(16) . . ?
C033 C029 C032 111.16(16) . . ?
C015 C02A C02Z 120.36(19) . . ?
C02I C02B C01E 121.07(14) . . ?
C014 C02C C02S 121.09(15) . . ?
C020 C02E C025 120.25(16) . . ?
C02T C02G C01I 120.50(18) . . ?
C02X C02H C018 120.83(18) . . ?
C021 C02I C02B 119.80(15) . . ?
C02L C02J C024 120.71(17) . . ?
C02O C02K C01P 120.06(18) . . ?
C02J C02L C028 119.56(16) . . ?
C02O C02M C01Y 120.39(17) . . ?
C02M C02O C02K 119.53(17) . . ?
C02V C02P C01X 120.07(17) . . ?
C023 C02S C02C 120.20(17) . . ?
C02U C02T C02G 119.09(16) . . ?
C02T C02U C027 120.90(17) . . ?
C02P C02V C02X 119.47(16) . . ?
C02V C02X C02H 120.55(18) . . ?
C030 C02Y C026 120.0(2) . . ?
C030 C02Z C02A 120.0(2) . . ?
C02Y C030 C02Z 120.17(19) . . ?
Mg02 O7AA Mg01 93.2(2) . . ?
Mg01 OF Mg02 95.7(3) . . ?
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
Mg01 N003 2.0753(11) . ?
Mg01 N004 2.0560(11) . ?
Mg01 O7AA 1.951(5) . ?
Mg01 OF 1.870(6) . ?
Mg02 N005 2.0799(11) . ?
Mg02 N006 2.0363(11) . ?
Mg02 O7AA 1.885(5) . ?
Mg02 OF 1.888(6) . ?
N003 C007 1.3357(15) . ?
N003 C008 1.4189(15) . ?
N004 C007 1.3289(16) . ?
N004 C00J 1.4190(16) . ?
N005 C00A 1.3381(16) . ?
N005 C00C 1.4160(15) . ?
N006 C00A 1.3311(16) . ?
N006 C00K 1.4181(16) . ?
C007 C009 1.4980(17) . ?
C008 C00D 1.4076(17) . ?
C008 C00H 1.4080(18) . ?
C009 C00I 1.3879(18) . ?
C009 C00X 1.3891(18) . ?
C00A C00G 1.4911(17) . ?
C00B C00C 1.4146(17) . ?
C00B C00Q 1.5262(17) . ?
C00B C00U 1.3895(18) . ?
C00C C00F 1.4008(17) . ?
C00D C00P 1.3953(18) . ?
C00D C00W 1.5268(17) . ?
C00E C00W 1.5260(17) . ?
C00E C016 1.3898(19) . ?
C00E C01H 1.389(2) . ?
C00F C00R 1.3967(18) . ?
C00F C00T 1.5243(18) . ?
C00G C00M 1.3907(18) . ?
C00G C019 1.3909(18) . ?
C00H C00O 1.5237(17) . ?
C00H C011 1.3911(18) . ?
C00I C00Y 1.3849(19) . ?
C00J C010 1.4075(19) . ?
C00J C012 1.408(2) . ?
C00K C013 1.4082(19) . ?
C00K C01E 1.4050(18) . ?
C00L C00R 1.3832(19) . ?
C00L C00U 1.3948(18) . ?
C00L C01M 1.5098(18) . ?
C00M C017 1.3853(19) . ?
C00N C00P 1.3874(19) . ?
C00N C011 1.3899(19) . ?
C00N C01S 1.5056(18) . ?
C00O C00Z 1.5248(18) . ?
C00O C014 1.5305(19) . ?
C00Q C00V 1.5212(18) . ?
C00Q C01B 1.5259(19) . ?
C00S C00W 1.5258(19) . ?
C00S C01P 1.384(2) . ?
C00S C01Y 1.392(2) . ?
C00T C015 1.5292(19) . ?
C00T C018 1.5249(19) . ?
C00V C01D 1.387(2) . ?
C00V C025 1.390(2) . ?
C00X C01J 1.391(2) . ?
C00Y C01A 1.389(2) . ?
C00Z C01U 1.391(2) . ?
C00Z C024 1.384(2) . ?
C010 C01L 1.518(2) . ?
C010 C01T 1.3929(19) . ?
C012 C01K 1.524(2) . ?
C012 C01V 1.397(2) . ?
C013 C01F 1.5212(19) . ?
C013 C021 1.391(2) . ?
C014 C01C 1.3969(19) . ?
C014 C02C 1.385(2) . ?
C015 C026 1.391(2) . ?
C015 C02A 1.384(2) . ?
C016 C01N 1.3872(19) . ?
C017 C01Q 1.389(2) . ?
C018 C01X 1.381(2) . ?
C018 C02H 1.395(2) . ?
C019 C01R 1.384(2) . ?
C01A C01J 1.384(2) . ?
C01A C02R 1.510(2) . ?
C01B C01I 1.387(2) . ?
C01B C027 1.390(2) . ?
C01C C01O 1.389(2) . ?
C01D C01W 1.391(2) . ?
C01E C029 1.519(2) . ?
C01E C02B 1.391(2) . ?
C01F C02N 1.528(2) . ?
C01F C02Q 1.526(2) . ?
C01G C01N 1.379(2) . ?
C01G C022 1.383(2) . ?
C01H C022 1.385(2) . ?
C01I C02G 1.388(2) . ?
C01K C031 1.504(2) . ?
C01K C034 1.516(3) . ?
C01L C02D 1.527(2) . ?
C01L C02F 1.524(2) . ?
C01O C023 1.374(3) . ?
C01P C02K 1.387(2) . ?
C01Q C01R 1.386(2) . ?
C01Q C02W 1.508(2) . ?
C01T C01Z 1.374(2) . ?
C01U C028 1.386(2) . ?
C01V C01Z 1.385(2) . ?
C01W C020 1.376(2) . ?
C01X C02P 1.394(2) . ?
C01Y C02M 1.385(2) . ?
C020 C02E 1.382(3) . ?
C021 C02I 1.377(2) . ?
C023 C02S 1.379(3) . ?
C024 C02J 1.391(2) . ?
C025 C02E 1.386(2) . ?
C026 C02Y 1.378(3) . ?
C027 C02U 1.389(3) . ?
C028 C02L 1.376(3) . ?
C029 C032 1.526(3) . ?
C029 C033 1.505(3) . ?
C02A C02Z 1.390(3) . ?
C02B C02I 1.379(3) . ?
C02C C02S 1.395(2) . ?
C02G C02T 1.377(3) . ?
C02H C02X 1.385(3) . ?
C02J C02L 1.376(3) . ?
C02K C02O 1.384(3) . ?
C02M C02O 1.369(3) . ?
C02P C02V 1.375(3) . ?
C02T C02U 1.368(3) . ?
C02V C02X 1.375(3) . ?
C02Y C030 1.373(4) . ?
C02Z C030 1.376(4) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.2591 6.2582 7.3439 0.1215 0.5142 0.8490
-1.9181 -5.6965 -7.3689 0.1402 0.5804 -0.8022
-8.5153 1.4925 1.2069 0.2286 0.9569 0.1791
3.5147 -6.9318 -9.8561 0.0612 -0.0128 -0.9980
2.1506 -1.6415 -17.6421 0.6861 -0.1628 -0.7091
-7.5351 6.9278 3.1611 0.3506 0.5084 0.7865
8.1233 -0.3243 -0.5349 -0.1984 -0.9792 -0.0413
-3.8084 8.7199 0.5836 0.4518 -0.0575 0.8903
-1.2302 0.7842 18.0309 -0.7651 0.1012 0.6359
3.2968 -4.3028 15.5122 -0.9876 -0.1484 0.0513
-2.1942 -4.2129 -10.9194 0.3757 0.5254 -0.7634
-4.2465 -5.4349 3.7465 -0.3008 0.8492 -0.4340
-7.3444 1.5505 11.8116 -0.2878 0.8078 0.5144
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 0.000 0.000 0.000 144.7 1.3 ?
2 0.000 -0.581 0.500 530.4 108.2 '2 x toluene'
3 0.111 0.562 0.007 8.0 0.0 ?
4 0.889 0.437 0.993 8.0 0.0 ?
