#------------------------------------------------------------------------------
#$Date: 2017-06-05 03:42:01 +0300 (Mon, 05 Jun 2017) $
#$Revision: 197474 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/72/4087265.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_4087265
loop_
_publ_author_name
'Freitag, Benjamin'
'Elsen, Holger'
'Pahl, Jürgen'
'Ballmann, Gerd'
'Herrera, Alberto'
'Dorta, Romano'
'Harder, Sjoerd'
_publ_section_title
;
 s-Block Metal Dibenzoazepinate Complexes: Evidence for Mg--Alkene
 Encapsulation
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              1860
_journal_paper_doi               10.1021/acs.organomet.7b00200
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C56 H40 Mg2 N4, 5(C3 H3)'
_chemical_formula_sum            'C71 H55 Mg2 N4'
_chemical_formula_weight         1012.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-02-28
_audit_creation_method
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_cell_angle_alpha                93.888(3)
_cell_angle_beta                 97.013(3)
_cell_angle_gamma                117.926(4)
_cell_formula_units_Z            2
_cell_length_a                   10.6789(5)
_cell_length_b                   11.3975(5)
_cell_length_c                   24.8650(8)
_cell_measurement_reflns_used    11359
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      29.2960
_cell_measurement_theta_min      3.3740
_cell_volume                     2626.9(2)
_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 (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      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -20.00  88.00   1.00   40.00    --   12.17  77.00 -90.00  108
  2  ω    -20.00  88.00   1.00   40.00    --   12.17  77.00  30.00  108
  3  ω    -20.00  88.00   1.00   40.00    --   12.17  77.00 150.00  108
  4  ω      8.00  74.00   1.00   40.00    --   12.17-135.00 -33.00   66
  5  ω     35.00  81.00   1.00   40.00    --   12.17 178.00 -90.00   46
  6  ω      8.00  74.00   1.00   40.00    --   12.17-135.00 146.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0622672000
_diffrn_orient_matrix_UB_12      0.0081280000
_diffrn_orient_matrix_UB_13      -0.0036957000
_diffrn_orient_matrix_UB_21      -0.0184241000
_diffrn_orient_matrix_UB_22      -0.0318100000
_diffrn_orient_matrix_UB_23      -0.0274571000
_diffrn_orient_matrix_UB_31      -0.0401501000
_diffrn_orient_matrix_UB_32      -0.0631314000
_diffrn_orient_matrix_UB_33      0.0086972000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31043
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.025
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       plank
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         10715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0754
_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)+(0.0179P)²+5.1586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1519
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8966
_reflns_number_total             10715
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om7b00200_si_002.cif
_cod_data_source_block           hasj170215b
_cod_depositor_comments
'Adding full bibliography for 4087263--4087266.cif.'
_cod_database_code               4087265
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H Mg N'
_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 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C35(H35), C36(H36), C21(H21), C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C55(H55), C2(H2), C30(H30), C13(H13), C27(H27), C52(H52), C50(H50), C22(H22),
 C10(H10), C16(H16), C31(H31), C26(H26), C12(H12), C44(H44), C53(H53), C49(H49),
  C25(H25), C18(H18), C33(H33), C17(H17), C60(H60), C54(H54), C5(H5), C3(H3),
 C40(H40), C32(H32), C38(H38), C11(H11), C41(H41), C24(H24), C62(H62), C19(H19),
  C39(H39), C4(H4), C57(H57), C58(H58), C61(H61), C46(H46), C47(H47), C45(H45),
 C59(H59), C71(H71), C70(H70), C69(H69), C67(H67), C68(H68), C66(H66), C65(H65),
  C64(H64), C63(H63)
;
_olex2_date_sample_data_collection 2017-02-15
_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 1.243
_oxdiff_exptl_absorpt_empirical_full_min 0.807
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
Mg2 Mg 0.39115(9) 0.11369(9) 0.74155(4) 0.0151(2) Uani 1 1 d .
Mg1 Mg 0.63601(10) 0.10625(9) 0.75025(4) 0.0170(2) Uani 1 1 d .
N1 N 0.5716(2) 0.2128(2) 0.80623(9) 0.0167(5) Uani 1 1 d .
N2 N 0.4221(2) -0.0576(2) 0.74630(9) 0.0176(5) Uani 1 1 d .
N3 N 0.5426(2) 0.1730(2) 0.68631(9) 0.0176(5) Uani 1 1 d .
N4 N 0.2084(2) 0.1258(2) 0.73253(9) 0.0173(5) Uani 1 1 d .
C43 C 0.1180(3) 0.0792(3) 0.68117(11) 0.0181(6) Uani 1 1 d .
C29 C 0.6586(3) 0.3005(3) 0.68045(11) 0.0174(6) Uani 1 1 d .
C14 C 0.6099(3) 0.1808(3) 0.85881(11) 0.0178(6) Uani 1 1 d .
C55 C 0.1975(3) 0.2052(3) 0.82268(12) 0.0192(6) Uani 1 1 d .
H55 H 0.1782 0.1215 0.8320 0.023 Uiso 1 1 calc R
C15 C 0.4046(3) -0.1608(3) 0.70454(11) 0.0183(6) Uani 1 1 d .
C56 C 0.2065(3) 0.2262(3) 0.76834(11) 0.0175(6) Uani 1 1 d .
C28 C 0.3967(3) -0.1159(3) 0.79590(11) 0.0181(6) Uani 1 1 d .
C42 C 0.4961(3) 0.0878(3) 0.63446(11) 0.0192(6) Uani 1 1 d .
C2 C 0.5878(3) 0.4368(3) 0.81483(11) 0.0195(6) Uani 1 1 d .
H2 H 0.4902 0.3973 0.8166 0.023 Uiso 1 1 calc R
C34 C 0.7945(3) 0.3122(3) 0.67654(11) 0.0192(6) Uani 1 1 d .
C30 C 0.6429(3) 0.4159(3) 0.68157(11) 0.0197(6) Uani 1 1 d .
H30 H 0.5535 0.4096 0.6834 0.024 Uiso 1 1 calc R
C13 C 0.5167(3) 0.1428(3) 0.89658(12) 0.0187(6) Uani 1 1 d .
H13 H 0.4273 0.1386 0.8881 0.022 Uiso 1 1 calc R
C23 C 0.5023(3) -0.1399(3) 0.82517(12) 0.0198(6) Uani 1 1 d .
C27 C 0.2712(3) -0.1460(3) 0.81671(12) 0.0216(6) Uani 1 1 d .
H27 H 0.2000 -0.1327 0.7972 0.026 Uiso 1 1 calc R
C1 C 0.6542(3) 0.3571(3) 0.81047(11) 0.0171(6) Uani 1 1 d .
C20 C 0.5128(3) -0.1984(3) 0.70499(12) 0.0207(6) Uani 1 1 d .
C52 C 0.2482(3) 0.4515(3) 0.79609(12) 0.0210(6) Uani 1 1 d .
H52 H 0.2645 0.5348 0.7872 0.025 Uiso 1 1 calc R
C50 C 0.2448(3) 0.3881(3) 0.69938(12) 0.0211(6) Uani 1 1 d .
H50 H 0.2947 0.4795 0.6974 0.025 Uiso 1 1 calc R
C51 C 0.2297(3) 0.3530(3) 0.75428(12) 0.0195(6) Uani 1 1 d .
C9 C 0.7444(3) 0.1857(3) 0.87207(12) 0.0208(6) Uani 1 1 d .
C22 C 0.6318(3) -0.1164(3) 0.80308(12) 0.0219(6) Uani 1 1 d .
H22 H 0.7179 -0.0809 0.8277 0.026 Uiso 1 1 calc R
C7 C 0.8759(3) 0.3374(3) 0.80717(12) 0.0230(6) Uani 1 1 d .
H7 H 0.9631 0.3729 0.7907 0.028 Uiso 1 1 calc R
C6 C 0.8021(3) 0.4181(3) 0.80883(11) 0.0199(6) Uani 1 1 d .
C10 C 0.7811(3) 0.1509(3) 0.92227(13) 0.0255(7) Uani 1 1 d .
H10 H 0.8686 0.1514 0.9306 0.031 Uiso 1 1 calc R
C16 C 0.2850(3) -0.2213(3) 0.66288(12) 0.0203(6) Uani 1 1 d .
H16 H 0.2119 -0.1987 0.6630 0.024 Uiso 1 1 calc R
C35 C 0.8163(3) 0.1937(3) 0.67557(12) 0.0211(6) Uani 1 1 d .
H35 H 0.9151 0.2109 0.6873 0.025 Uiso 1 1 calc R
C31 C 0.7597(3) 0.5390(3) 0.67995(12) 0.0226(6) Uani 1 1 d .
H31 H 0.7485 0.6152 0.6813 0.027 Uiso 1 1 calc R
C26 C 0.2514(3) -0.1955(3) 0.86629(12) 0.0245(6) Uani 1 1 d .
H26 H 0.1674 -0.2147 0.8798 0.029 Uiso 1 1 calc R
C12 C 0.5555(3) 0.1114(3) 0.94656(12) 0.0235(6) Uani 1 1 d .
H12 H 0.4926 0.0872 0.9716 0.028 Uiso 1 1 calc R
C44 C 0.0352(3) -0.0604(3) 0.66601(12) 0.0229(6) Uani 1 1 d .
H44 H 0.0314 -0.1162 0.6921 0.027 Uiso 1 1 calc R
C53 C 0.2434(3) 0.4302(3) 0.84973(13) 0.0242(6) Uani 1 1 d .
H53 H 0.2580 0.4985 0.8766 0.029 Uiso 1 1 calc R
C49 C 0.1973(3) 0.3079(3) 0.65157(12) 0.0230(6) Uani 1 1 d .
H49 H 0.2201 0.3506 0.6208 0.028 Uiso 1 1 calc R
C36 C 0.7210(3) 0.0691(3) 0.64968(12) 0.0222(6) Uani 1 1 d .
H36 H 0.7565 0.0042 0.6464 0.027 Uiso 1 1 calc R
C25 C 0.3562(3) -0.2163(3) 0.89569(12) 0.0251(7) Uani 1 1 d .
H25 H 0.3426 -0.2497 0.9288 0.030 Uiso 1 1 calc R
C37 C 0.5796(3) 0.0302(3) 0.61801(12) 0.0209(6) Uani 1 1 d .
C21 C 0.6362(3) -0.1422(3) 0.74979(13) 0.0229(6) Uani 1 1 d .
H21 H 0.7232 -0.1433 0.7417 0.027 Uiso 1 1 calc R
C18 C 0.3822(3) -0.3487(3) 0.62038(12) 0.0249(6) Uani 1 1 d .
H18 H 0.3752 -0.4105 0.5921 0.030 Uiso 1 1 calc R
C33 C 0.9103(3) 0.4373(3) 0.67503(12) 0.0233(6) Uani 1 1 d .
H33 H 1.0002 0.4450 0.6731 0.028 Uiso 1 1 calc R
C17 C 0.2733(3) -0.3149(3) 0.62123(12) 0.0234(6) Uani 1 1 d .
H17 H 0.1923 -0.3552 0.5938 0.028 Uiso 1 1 calc R
C8 C 0.8495(3) 0.2331(3) 0.83483(12) 0.0234(6) Uani 1 1 d .
H8 H 0.9233 0.2047 0.8388 0.028 Uiso 1 1 calc R
C60 C 0.5309(3) 0.4345(3) 0.95863(13) 0.0252(6) Uani 1 1 d .
H60 H 0.5517 0.3908 0.9310 0.030 Uiso 1 1 calc R
C54 C 0.2163(3) 0.3047(3) 0.86334(12) 0.0234(6) Uani 1 1 d .
H54 H 0.2108 0.2878 0.8993 0.028 Uiso 1 1 calc R
C5 C 0.8791(3) 0.5569(3) 0.80967(12) 0.0242(6) Uani 1 1 d .
H5 H 0.9763 0.5973 0.8072 0.029 Uiso 1 1 calc R
C3 C 0.6670(3) 0.5750(3) 0.81660(12) 0.0245(6) Uani 1 1 d .
H3 H 0.6222 0.6275 0.8194 0.029 Uiso 1 1 calc R
C40 C 0.3174(3) -0.0350(3) 0.55342(13) 0.0271(7) Uani 1 1 d .
H40 H 0.2307 -0.0554 0.5315 0.032 Uiso 1 1 calc R
C32 C 0.8933(3) 0.5506(3) 0.67634(12) 0.0245(6) Uani 1 1 d .
H32 H 0.9710 0.6338 0.6748 0.029 Uiso 1 1 calc R
C38 C 0.5268(3) -0.0630(3) 0.57052(12) 0.0250(7) Uani 1 1 d .
H38 H 0.5799 -0.1035 0.5603 0.030 Uiso 1 1 calc R
C11 C 0.6884(3) 0.1159(3) 0.95940(12) 0.0255(7) Uani 1 1 d .
H11 H 0.7146 0.0952 0.9930 0.031 Uiso 1 1 calc R
C41 C 0.3674(3) 0.0563(3) 0.60105(12) 0.0230(6) Uani 1 1 d .
H41 H 0.3140 0.0969 0.6107 0.028 Uiso 1 1 calc R
C24 C 0.4812(3) -0.1872(3) 0.87556(12) 0.0244(6) Uani 1 1 d .
H24 H 0.5523 -0.1993 0.8959 0.029 Uiso 1 1 calc R
C48 C 0.1136(3) 0.1612(3) 0.64121(12) 0.0203(6) Uani 1 1 d .
C62 C 0.5194(3) 0.6278(3) 0.99671(13) 0.0270(7) Uani 1 1 d .
H62 H 0.5327 0.7139 0.9945 0.032 Uiso 1 1 calc R
C19 C 0.5008(3) -0.2903(3) 0.66153(12) 0.0247(7) Uani 1 1 d .
H19 H 0.5743 -0.3122 0.6605 0.030 Uiso 1 1 calc R
C39 C 0.3969(4) -0.0959(3) 0.53843(13) 0.0279(7) Uani 1 1 d .
H39 H 0.3626 -0.1584 0.5069 0.033 Uiso 1 1 calc R
C4 C 0.8120(3) 0.6345(3) 0.81416(12) 0.0271(7) Uani 1 1 d .
H4 H 0.8646 0.7270 0.8155 0.032 Uiso 1 1 calc R
C57 C 1.0275(3) 0.5138(3) 0.94705(13) 0.0267(7) Uani 1 1 d .
H57 H 1.0463 0.5233 0.9116 0.032 Uiso 1 1 calc R
C58 C 0.9108(3) 0.5225(3) 0.96176(13) 0.0280(7) Uani 1 1 d .
H58 H 0.8506 0.5373 0.9361 0.034 Uiso 1 1 calc R
C61 C 0.5498(3) 0.5627(3) 0.95546(13) 0.0270(7) Uani 1 1 d .
H61 H 0.5831 0.6050 0.9255 0.032 Uiso 1 1 calc R
C46 C -0.0425(3) -0.0376(3) 0.57465(13) 0.0297(7) Uani 1 1 d .
H46 H -0.0943 -0.0758 0.5395 0.036 Uiso 1 1 calc R
C47 C 0.0347(3) 0.1011(3) 0.58899(12) 0.0257(7) Uani 1 1 d .
H47 H 0.0334 0.1553 0.5628 0.031 Uiso 1 1 calc R
C45 C -0.0405(4) -0.1173(3) 0.61381(13) 0.0307(7) Uani 1 1 d .
H45 H -0.0906 -0.2101 0.6049 0.037 Uiso 1 1 calc R
C59 C 0.8841(4) 0.5089(3) 1.01458(13) 0.0294(7) Uani 1 1 d .
H59 H 0.8059 0.5152 1.0244 0.035 Uiso 1 1 calc R
C71 C 0.8883(4) 0.4706(3) 0.52903(13) 0.0322(7) Uani 1 1 d .
H71 H 0.8133 0.4509 0.5484 0.039 Uiso 1 1 calc R
C70 C 0.9319(4) 0.5775(3) 0.49968(14) 0.0339(8) Uani 1 1 d .
H70 H 0.8862 0.6298 0.4995 0.041 Uiso 1 1 calc R
C69 C 1.0433(4) 0.6073(3) 0.47048(14) 0.0332(7) Uani 1 1 d .
H69 H 1.0722 0.6792 0.4507 0.040 Uiso 1 1 calc R
C67 C 0.5069(4) 0.4200(4) 0.53847(15) 0.0404(9) Uani 1 1 d .
H67 H 0.5121 0.3665 0.5644 0.048 Uiso 1 1 calc R
C68 C 0.4028(4) 0.3649(4) 0.49241(16) 0.0415(9) Uani 1 1 d .
H68 H 0.3366 0.2739 0.4870 0.050 Uiso 1 1 calc R
C66 C 0.6031(4) 0.5544(4) 0.54606(15) 0.0423(9) Uani 1 1 d .
H66 H 0.6734 0.5920 0.5774 0.051 Uiso 1 1 calc R
C65 C 0.8975(4) 0.8696(4) 0.99750(19) 0.0514(11) Uani 1 1 d .
H65 H 0.8277 0.7806 0.9958 0.062 Uiso 1 1 calc R
C64 C 0.9922(5) 0.9046(4) 0.96153(17) 0.0532(11) Uani 1 1 d .
H64 H 0.9863 0.8393 0.9353 0.064 Uiso 1 1 calc R
C63 C 1.0949(5) 1.0346(5) 0.96401(18) 0.0540(11) Uani 1 1 d .
H63 H 1.1594 1.0582 0.9397 0.065 Uiso 1 1 calc R
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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 12 -3 0.1521
-3 -12 3 0.1662
1 -2 34 0.0458
0 14 -14 0.1402
-15 9 12 0.0756
13 -14 -4 0.1001
15 -9 3 0.1113
-15 8 -2 0.0932
-2 -12 16 0.1445
-7 4 -28 0.0977
0 1 -35 0.0748
1 6 28 0.0997
7 -7 -30 0.0937
-6 12 23 0.1197
-6 -4 30 0.1111
2 -14 -7 0.1591
12 -15 5 0.0967
5 -15 12 0.1259
15 -10 -3 0.1040
11 -8 19 0.0837
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
N1 Mg2 N2 85.95(9) . .
N1 Mg2 N3 86.95(9) . .
N2 Mg2 N3 86.59(9) . .
N4 Mg2 N1 127.83(10) . .
N4 Mg2 N2 129.74(10) . .
N4 Mg2 N3 125.53(10) . .
N1 Mg1 C7 69.45(9) . .
N1 Mg1 C35 131.25(9) . .
N1 Mg1 C36 151.67(9) . .
N1 Mg1 C21 132.08(9) . .
N1 Mg1 C8 72.08(9) . .
N2 Mg1 N1 84.72(9) . .
N2 Mg1 C7 150.41(10) . .
N2 Mg1 C35 133.45(10) . .
N2 Mg1 C36 106.20(9) . .
N2 Mg1 C21 68.52(9) . .
N2 Mg1 C8 130.13(10) . .
N3 Mg1 N1 86.25(9) . .
N3 Mg1 N2 86.22(9) . .
N3 Mg1 C7 105.55(9) . .
N3 Mg1 C35 70.85(9) . .
N3 Mg1 C36 68.92(9) . .
N3 Mg1 C21 128.38(10) . .
N3 Mg1 C8 133.45(10) . .
C7 Mg1 C36 103.37(9) . .
C7 Mg1 C21 118.73(9) . .
C35 Mg1 C7 76.03(9) . .
C35 Mg1 C36 28.04(8) . .
C35 Mg1 C21 94.43(9) . .
C21 Mg1 C36 75.90(9) . .
C8 Mg1 C7 28.47(9) . .
C8 Mg1 C35 93.01(10) . .
C8 Mg1 C36 115.16(9) . .
C8 Mg1 C21 95.22(9) . .
Mg2 N1 Mg1 75.91(8) . .
C14 N1 Mg2 134.21(18) . .
C14 N1 Mg1 103.23(16) . .
C14 N1 C1 105.4(2) . .
C1 N1 Mg2 116.85(16) . .
C1 N1 Mg1 113.80(17) . .
Mg2 N2 Mg1 75.93(8) . .
C15 N2 Mg2 131.50(18) . .
C15 N2 Mg1 106.31(17) . .
C28 N2 Mg2 115.72(17) . .
C28 N2 Mg1 114.54(18) . .
C28 N2 C15 107.2(2) . .
Mg1 N3 Mg2 75.97(8) . .
C29 N3 Mg2 132.31(18) . .
C29 N3 Mg1 103.69(16) . .
C29 N3 C42 107.9(2) . .
C42 N3 Mg2 115.79(17) . .
C42 N3 Mg1 113.68(16) . .
C43 N4 Mg2 118.56(17) . .
C43 N4 C56 119.6(2) . .
C56 N4 Mg2 116.58(17) . .
N4 C43 C44 117.4(2) . .
N4 C43 C48 125.2(3) . .
C44 C43 C48 117.2(3) . .
C34 C29 N3 119.4(2) . .
C30 C29 N3 121.7(2) . .
C30 C29 C34 118.8(2) . .
C13 C14 N1 122.0(2) . .
C13 C14 C9 118.8(3) . .
C9 C14 N1 119.1(2) . .
C56 C55 H55 118.8 . .
C54 C55 H55 118.8 . .
C54 C55 C56 122.5(3) . .
C20 C15 N2 119.3(3) . .
C16 C15 N2 121.4(2) . .
C16 C15 C20 119.3(3) . .
N4 C56 C51 124.3(3) . .
C55 C56 N4 117.3(2) . .
C55 C56 C51 118.0(2) . .
C23 C28 N2 119.5(2) . .
C27 C28 N2 121.3(2) . .
C27 C28 C23 119.1(3) . .
C37 C42 N3 119.7(3) . .
C41 C42 N3 121.4(2) . .
C41 C42 C37 118.9(3) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C3 C2 C1 120.2(3) . .
C29 C34 C35 120.7(2) . .
C33 C34 C29 119.8(2) . .
C33 C34 C35 119.4(3) . .
C29 C30 H30 119.9 . .
C31 C30 C29 120.2(3) . .
C31 C30 H30 119.9 . .
C14 C13 H13 119.6 . .
C12 C13 C14 120.9(3) . .
C12 C13 H13 119.6 . .
C28 C23 C22 120.6(3) . .
C24 C23 C28 119.0(3) . .
C24 C23 C22 120.4(3) . .
C28 C27 H27 119.6 . .
C26 C27 C28 120.8(3) . .
C26 C27 H27 119.6 . .
C2 C1 N1 120.7(2) . .
C2 C1 C6 119.3(2) . .
C6 C1 N1 119.9(2) . .
C15 C20 C21 120.7(3) . .
C19 C20 C15 118.8(3) . .
C19 C20 C21 120.4(3) . .
C51 C52 H52 118.6 . .
C53 C52 H52 118.6 . .
C53 C52 C51 122.8(3) . .
C51 C50 H50 115.4 . .
C49 C50 H50 115.4 . .
C49 C50 C51 129.2(3) . .
C56 C51 C50 123.1(3) . .
C52 C51 C56 118.3(3) . .
C52 C51 C50 118.5(3) . .
C14 C9 C8 120.6(3) . .
C10 C9 C14 119.7(3) . .
C10 C9 C8 119.7(3) . .
C23 C22 H22 117.4 . .
C21 C22 C23 125.2(3) . .
C21 C22 H22 117.4 . .
Mg1 C7 H7 116.9 . .
C6 C7 Mg1 95.03(17) . .
C6 C7 H7 116.9 . .
C8 C7 Mg1 70.03(17) . .
C8 C7 H7 116.9 . .
C8 C7 C6 125.0(3) . .
C1 C6 C7 120.4(2) . .
C5 C6 C1 119.4(3) . .
C5 C6 C7 120.2(3) . .
C9 C10 H10 119.8 . .
C11 C10 C9 120.5(3) . .
C11 C10 H10 119.8 . .
C15 C16 H16 119.6 . .
C17 C16 C15 120.9(3) . .
C17 C16 H16 119.6 . .
Mg1 C35 H35 116.4 . .
C34 C35 Mg1 87.92(16) . .
C34 C35 H35 116.4 . .
C36 C35 Mg1 80.06(17) . .
C36 C35 C34 125.7(3) . .
C36 C35 H35 116.4 . .
C30 C31 H31 119.5 . .
C30 C31 C32 121.0(3) . .
C32 C31 H31 119.5 . .
C27 C26 H26 119.9 . .
C25 C26 C27 120.2(3) . .
C25 C26 H26 119.9 . .
C13 C12 H12 120.0 . .
C13 C12 C11 120.1(3) . .
C11 C12 H12 120.0 . .
C43 C44 H44 118.9 . .
C45 C44 C43 122.2(3) . .
C45 C44 H44 118.9 . .
C52 C53 H53 120.5 . .
C52 C53 C54 119.0(3) . .
C54 C53 H53 120.5 . .
C50 C49 H49 115.8 . .
C50 C49 C48 128.3(3) . .
C48 C49 H49 115.8 . .
Mg1 C36 H36 116.8 . .
C35 C36 Mg1 71.90(17) . .
C35 C36 H36 116.8 . .
C35 C36 C37 125.5(3) . .
C37 C36 Mg1 92.82(17) . .
C37 C36 H36 116.8 . .
C26 C25 H25 120.1 . .
C24 C25 C26 119.7(3) . .
C24 C25 H25 120.1 . .
C42 C37 C36 120.6(3) . .
C38 C37 C42 119.4(3) . .
C38 C37 C36 120.1(3) . .
Mg1 C21 H21 116.4 . .
C20 C21 Mg1 88.06(16) . .
C20 C21 H21 116.4 . .
C22 C21 Mg1 80.11(16) . .
C22 C21 C20 125.6(3) . .
C22 C21 H21 116.4 . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
C19 C18 C17 119.7(3) . .
C34 C33 H33 119.6 . .
C32 C33 C34 120.7(3) . .
C32 C33 H33 119.6 . .
C16 C17 C18 120.1(3) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
Mg1 C8 H8 116.4 . .
C9 C8 Mg1 89.45(17) . .
C9 C8 H8 116.4 . .
C7 C8 Mg1 81.50(18) . .
C7 C8 C9 124.7(3) . .
C7 C8 H8 116.4 . .
C62 C60 H60 120.3 2_667 .
C62 C60 C61 119.5(3) 2_667 .
C61 C60 H60 120.3 . .
C55 C54 C53 119.4(3) . .
C55 C54 H54 120.3 . .
C53 C54 H54 120.3 . .
C6 C5 H5 119.7 . .
C4 C5 C6 120.5(3) . .
C4 C5 H5 119.7 . .
C2 C3 H3 119.9 . .
C4 C3 C2 120.3(3) . .
C4 C3 H3 119.9 . .
C41 C40 H40 120.0 . .
C41 C40 C39 120.0(3) . .
C39 C40 H40 120.0 . .
C31 C32 H32 120.3 . .
C33 C32 C31 119.5(3) . .
C33 C32 H32 120.3 . .
C37 C38 H38 119.5 . .
C39 C38 C37 121.0(3) . .
C39 C38 H38 119.5 . .
C10 C11 C12 120.0(3) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C42 C41 C40 121.0(3) . .
C42 C41 H41 119.5 . .
C40 C41 H41 119.5 . .
C23 C24 H24 119.4 . .
C25 C24 C23 121.1(3) . .
C25 C24 H24 119.4 . .
C43 C48 C49 122.4(3) . .
C47 C48 C43 119.4(3) . .
C47 C48 C49 118.0(3) . .
C60 C62 H62 119.8 2_667 .
C61 C62 C60 120.4(3) . 2_667
C61 C62 H62 119.8 . .
C20 C19 H19 119.4 . .
C18 C19 C20 121.1(3) . .
C18 C19 H19 119.4 . .
C40 C39 H39 120.2 . .
C38 C39 C40 119.7(3) . .
C38 C39 H39 120.2 . .
C5 C4 H4 119.9 . .
C3 C4 C5 120.1(3) . .
C3 C4 H4 119.9 . .
C58 C57 H57 120.2 . .
C59 C57 H57 120.2 2_767 .
C59 C57 C58 119.6(3) 2_767 .
C57 C58 H58 120.1 . .
C59 C58 C57 119.8(3) . .
C59 C58 H58 120.1 . .
C60 C61 H61 119.9 . .
C62 C61 C60 120.1(3) . .
C62 C61 H61 119.9 . .
C47 C46 H46 120.7 . .
C45 C46 H46 120.7 . .
C45 C46 C47 118.5(3) . .
C48 C47 C46 122.1(3) . .
C48 C47 H47 119.0 . .
C46 C47 H47 119.0 . .
C44 C45 C46 120.6(3) . .
C44 C45 H45 119.7 . .
C46 C45 H45 119.7 . .
C57 C59 H59 119.7 2_767 .
C58 C59 C57 120.6(3) . 2_767
C58 C59 H59 119.7 . .
C70 C71 H71 120.1 . .
C70 C71 C69 119.9(3) . 2_766
C69 C71 H71 120.1 2_766 .
C71 C70 H70 119.8 . .
C71 C70 C69 120.4(3) . .
C69 C70 H70 119.8 . .
C71 C69 H69 120.1 2_766 .
C70 C69 C71 119.8(3) . 2_766
C70 C69 H69 120.1 . .
C68 C67 H67 120.3 . .
C66 C67 H67 120.3 . .
C66 C67 C68 119.5(4) . .
C67 C68 H68 120.2 . .
C67 C68 C66 119.6(4) . 2_666
C66 C68 H68 120.2 2_666 .
C67 C66 C68 120.9(3) . 2_666
C67 C66 H66 119.6 . .
C68 C66 H66 119.6 2_666 .
C64 C65 H65 119.9 . .
C63 C65 H65 119.9 2_777 .
C63 C65 C64 120.1(4) 2_777 .
C65 C64 H64 119.9 . .
C63 C64 C65 120.3(4) . .
C63 C64 H64 119.9 . .
C65 C63 H63 120.2 2_777 .
C64 C63 C65 119.6(4) . 2_777
C64 C63 H63 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg2 N1 2.129(2) .
Mg2 N2 2.135(2) .
Mg2 N3 2.146(2) .
Mg2 N4 2.006(2) .
Mg1 N1 2.161(2) .
Mg1 N2 2.154(3) .
Mg1 N3 2.142(2) .
Mg1 C7 2.792(3) .
Mg1 C35 2.734(3) .
Mg1 C36 2.833(3) .
Mg1 C21 2.832(3) .
Mg1 C8 2.653(3) .
N1 C14 1.443(3) .
N1 C1 1.445(3) .
N2 C15 1.442(3) .
N2 C28 1.435(4) .
N3 C29 1.433(3) .
N3 C42 1.440(4) .
N4 C43 1.404(4) .
N4 C56 1.412(3) .
C43 C44 1.405(4) .
C43 C48 1.421(4) .
C29 C34 1.410(4) .
C29 C30 1.401(4) .
C14 C13 1.393(4) .
C14 C9 1.408(4) .
C55 H55 0.9300 .
C55 C56 1.395(4) .
C55 C54 1.389(4) .
C15 C20 1.407(4) .
C15 C16 1.391(4) .
C56 C51 1.423(4) .
C28 C23 1.412(4) .
C28 C27 1.394(4) .
C42 C37 1.412(4) .
C42 C41 1.388(4) .
C2 H2 0.9300 .
C2 C1 1.397(4) .
C2 C3 1.389(4) .
C34 C35 1.474(4) .
C34 C33 1.389(4) .
C30 H30 0.9300 .
C30 C31 1.381(4) .
C13 H13 0.9300 .
C13 C12 1.385(4) .
C23 C22 1.464(4) .
C23 C24 1.400(4) .
C27 H27 0.9300 .
C27 C26 1.389(4) .
C1 C6 1.403(4) .
C20 C21 1.464(4) .
C20 C19 1.404(4) .
C52 H52 0.9300 .
C52 C51 1.401(4) .
C52 C53 1.374(4) .
C50 H50 0.9300 .
C50 C51 1.455(4) .
C50 C49 1.333(4) .
C9 C10 1.401(4) .
C9 C8 1.470(4) .
C22 H22 0.9300 .
C22 C21 1.349(4) .
C7 H7 0.9800 .
C7 C6 1.466(4) .
C7 C8 1.346(4) .
C6 C5 1.397(4) .
C10 H10 0.9300 .
C10 C11 1.376(4) .
C16 H16 0.9300 .
C16 C17 1.386(4) .
C35 H35 0.9800 .
C35 C36 1.352(4) .
C31 H31 0.9300 .
C31 C32 1.385(4) .
C26 H26 0.9300 .
C26 C25 1.384(4) .
C12 H12 0.9300 .
C12 C11 1.393(4) .
C44 H44 0.9300 .
C44 C45 1.377(4) .
C53 H53 0.9300 .
C53 C54 1.395(4) .
C49 H49 0.9300 .
C49 C48 1.466(4) .
C36 H36 0.9800 .
C36 C37 1.460(4) .
C25 H25 0.9300 .
C25 C24 1.383(4) .
C37 C38 1.395(4) .
C21 H21 0.9800 .
C18 H18 0.9300 .
C18 C17 1.388(4) .
C18 C19 1.377(4) .
C33 H33 0.9300 .
C33 C32 1.384(4) .
C17 H17 0.9300 .
C8 H8 0.9800 .
C60 H60 0.9300 .
C60 C62 1.386(4) 2_667
C60 C61 1.387(4) .
C54 H54 0.9300 .
C5 H5 0.9300 .
C5 C4 1.381(4) .
C3 H3 0.9300 .
C3 C4 1.380(4) .
C40 H40 0.9300 .
C40 C41 1.389(4) .
C40 C39 1.391(4) .
C32 H32 0.9300 .
C38 H38 0.9300 .
C38 C39 1.380(4) .
C11 H11 0.9300 .
C41 H41 0.9300 .
C24 H24 0.9300 .
C48 C47 1.392(4) .
C62 C60 1.386(4) 2_667
C62 H62 0.9300 .
C62 C61 1.383(4) .
C19 H19 0.9300 .
C39 H39 0.9300 .
C4 H4 0.9300 .
C57 H57 0.9300 .
C57 C58 1.385(4) .
C57 C59 1.383(4) 2_767
C58 H58 0.9300 .
C58 C59 1.381(4) .
C61 H61 0.9300 .
C46 H46 0.9300 .
C46 C47 1.392(4) .
C46 C45 1.381(5) .
C47 H47 0.9300 .
C45 H45 0.9300 .
C59 C57 1.383(4) 2_767
C59 H59 0.9300 .
C71 H71 0.9300 .
C71 C70 1.380(5) .
C71 C69 1.389(4) 2_766
C70 H70 0.9300 .
C70 C69 1.388(5) .
C69 C71 1.389(4) 2_766
C69 H69 0.9300 .
C67 H67 0.9300 .
C67 C68 1.371(5) .
C67 C66 1.370(5) .
C68 H68 0.9300 .
C68 C66 1.388(5) 2_666
C66 C68 1.387(5) 2_666
C66 H66 0.9300 .
C65 H65 0.9300 .
C65 C64 1.369(6) .
C65 C63 1.367(6) 2_777
C64 H64 0.9300 .
C64 C63 1.360(6) .
C63 C65 1.367(6) 2_777
C63 H63 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_4
Mg2 N1 C14 C13 -51.3(4) . .
Mg2 N1 C14 C9 127.5(2) . .
Mg2 N1 C1 C2 55.5(3) . .
Mg2 N1 C1 C6 -122.9(2) . .
Mg2 N2 C15 C20 133.7(2) . .
Mg2 N2 C15 C16 -44.5(4) . .
Mg2 N2 C28 C23 -128.6(2) . .
Mg2 N2 C28 C27 49.6(3) . .
Mg2 N3 C29 C34 131.5(2) . .
Mg2 N3 C29 C30 -44.9(4) . .
Mg2 N3 C42 C37 -123.6(2) . .
Mg2 N3 C42 C41 53.7(3) . .
Mg2 N4 C43 C44 75.2(3) . .
Mg2 N4 C43 C48 -98.5(3) . .
Mg2 N4 C56 C55 -73.5(3) . .
Mg2 N4 C56 C51 98.9(3) . .
Mg1 N1 C14 C13 -134.4(2) . .
Mg1 N1 C14 C9 44.4(3) . .
Mg1 N1 C1 C2 141.2(2) . .
Mg1 N1 C1 C6 -37.2(3) . .
Mg1 N2 C15 C20 48.2(3) . .
Mg1 N2 C15 C16 -129.9(2) . .
Mg1 N2 C28 C23 -43.0(3) . .
Mg1 N2 C28 C27 135.2(2) . .
Mg1 N3 C29 C34 48.1(3) . .
Mg1 N3 C29 C30 -128.2(2) . .
Mg1 N3 C42 C37 -38.3(3) . .
Mg1 N3 C42 C41 139.0(2) . .
Mg1 C7 C6 C1 30.8(3) . .
Mg1 C7 C6 C5 -150.2(2) . .
Mg1 C7 C8 C9 -83.4(3) . .
Mg1 C35 C36 C37 80.2(3) . .
Mg1 C36 C37 C42 33.7(3) . .
Mg1 C36 C37 C38 -147.4(2) . .
N1 C14 C13 C12 179.4(2) . .
N1 C14 C9 C10 -178.0(2) . .
N1 C14 C9 C8 4.8(4) . .
N1 C1 C6 C7 -4.8(4) . .
N1 C1 C6 C5 176.2(2) . .
N2 C15 C20 C21 5.2(4) . .
N2 C15 C20 C19 -174.5(2) . .
N2 C15 C16 C17 176.3(2) . .
N2 C28 C23 C22 -5.1(4) . .
N2 C28 C23 C24 175.2(2) . .
N2 C28 C27 C26 -176.4(2) . .
N3 C29 C34 C35 3.2(4) . .
N3 C29 C34 C33 -175.1(3) . .
N3 C29 C30 C31 175.1(3) . .
N3 C42 C37 C36 -7.6(4) . .
N3 C42 C37 C38 173.4(2) . .
N3 C42 C41 C40 -174.4(3) . .
N4 C43 C44 C45 -170.2(3) . .
N4 C43 C48 C49 -5.1(4) . .
N4 C43 C48 C47 170.7(3) . .
N4 C56 C51 C52 -169.7(2) . .
N4 C56 C51 C50 6.0(4) . .
C43 N4 C56 C55 132.5(3) . .
C43 N4 C56 C51 -55.1(4) . .
C43 C44 C45 C46 -2.8(5) . .
C43 C48 C47 C46 1.0(4) . .
C29 N3 C42 C37 76.1(3) . .
C29 N3 C42 C41 -106.6(3) . .
C29 C34 C35 Mg1 -37.9(3) . .
C29 C34 C35 C36 38.3(4) . .
C29 C34 C33 C32 -1.2(4) . .
C29 C30 C31 C32 1.0(4) . .
C14 N1 C1 C2 -106.4(3) . .
C14 N1 C1 C6 75.3(3) . .
C14 C13 C12 C11 -0.8(4) . .
C14 C9 C10 C11 -2.0(4) . .
C14 C9 C8 Mg1 -39.0(3) . .
C14 C9 C8 C7 40.2(4) . .
C55 C56 C51 C52 2.6(4) . .
C55 C56 C51 C50 178.3(3) . .
C15 N2 C28 C23 74.6(3) . .
C15 N2 C28 C27 -107.2(3) . .
C15 C20 C21 Mg1 -38.4(3) . .
C15 C20 C21 C22 38.0(4) . .
C15 C20 C19 C18 -3.3(4) . .
C15 C16 C17 C18 -0.5(4) . .
C56 N4 C43 C44 -131.2(3) . .
C56 N4 C43 C48 55.1(4) . .
C56 C55 C54 C53 0.8(4) . .
C28 N2 C15 C20 -74.7(3) . .
C28 N2 C15 C16 107.2(3) . .
C28 C23 C22 C21 -37.7(4) . .
C28 C23 C24 C25 3.0(4) . .
C28 C27 C26 C25 -0.3(4) . .
C42 N3 C29 C34 -72.7(3) . .
C42 N3 C29 C30 110.9(3) . .
C42 C37 C38 C39 2.4(4) . .
C2 C1 C6 C7 176.8(3) . .
C2 C1 C6 C5 -2.2(4) . .
C2 C3 C4 C5 0.3(5) . .
C34 C29 C30 C31 -1.3(4) . .
C34 C35 C36 Mg1 -80.1(3) . .
C34 C35 C36 C37 0.1(5) . .
C34 C33 C32 C31 0.9(5) . .
C30 C29 C34 C35 179.6(3) . .
C30 C29 C34 C33 1.3(4) . .
C30 C31 C32 C33 -0.8(4) . .
C13 C14 C9 C10 0.9(4) . .
C13 C14 C9 C8 -176.3(3) . .
C13 C12 C11 C10 -0.4(4) . .
C23 C28 C27 C26 1.8(4) . .
C23 C22 C21 Mg1 80.2(3) . .
C23 C22 C21 C20 -0.2(4) . .
C27 C28 C23 C22 176.7(2) . .
C27 C28 C23 C24 -3.0(4) . .
C27 C26 C25 C24 0.2(4) . .
C1 N1 C14 C13 105.9(3) . .
C1 N1 C14 C9 -75.2(3) . .
C1 C2 C3 C4 -0.1(4) . .
C1 C6 C5 C4 2.4(4) . .
C20 C15 C16 C17 -1.8(4) . .
C52 C53 C54 C55 1.2(4) . .
C50 C49 C48 C43 -25.8(4) . .
C50 C49 C48 C47 158.4(3) . .
C51 C52 C53 C54 -1.2(4) . .
C51 C50 C49 C48 1.3(5) . .
C9 C14 C13 C12 0.5(4) . .
C9 C10 C11 C12 1.8(4) . .
C22 C23 C24 C25 -176.7(3) . .
C7 C6 C5 C4 -176.5(3) . .
C6 C7 C8 Mg1 81.9(3) . .
C6 C7 C8 C9 -1.5(5) . .
C6 C5 C4 C3 -1.5(5) . .
C10 C9 C8 Mg1 143.8(2) . .
C10 C9 C8 C7 -137.0(3) . .
C16 C15 C20 C21 -176.6(3) . .
C16 C15 C20 C19 3.7(4) . .
C35 C34 C33 C32 -179.5(3) . .
C35 C36 C37 C42 -36.0(4) . .
C35 C36 C37 C38 142.9(3) . .
C26 C25 C24 C23 -1.6(4) . .
C44 C43 C48 C49 -178.8(3) . .
C44 C43 C48 C47 -3.0(4) . .
C53 C52 C51 C56 -0.7(4) . .
C53 C52 C51 C50 -176.6(3) . .
C49 C50 C51 C56 23.7(5) . .
C49 C50 C51 C52 -160.6(3) . .
C49 C48 C47 C46 176.9(3) . .
C36 C37 C38 C39 -176.5(3) . .
C37 C42 C41 C40 2.9(4) . .
C37 C38 C39 C40 0.3(4) . .
C21 C20 C19 C18 177.0(3) . .
C33 C34 C35 Mg1 140.4(2) . .
C33 C34 C35 C36 -143.4(3) . .
C17 C18 C19 C20 1.0(4) . .
C8 C9 C10 C11 175.2(3) . .
C8 C7 C6 C1 -38.3(4) . .
C8 C7 C6 C5 140.7(3) . .
C60 C62 C61 C60 -0.3(5) 2_667 .
C54 C55 C56 N4 170.2(3) . .
C54 C55 C56 C51 -2.7(4) . .
C3 C2 C1 N1 -177.3(2) . .
C3 C2 C1 C6 1.1(4) . .
C41 C42 C37 C36 175.0(3) . .
C41 C42 C37 C38 -3.9(4) . .
C41 C40 C39 C38 -1.3(4) . .
C24 C23 C22 C21 142.0(3) . .
C48 C43 C44 C45 4.0(4) . .
C62 C60 C61 C62 0.3(5) 2_667 .
C19 C20 C21 Mg1 141.3(2) . .
C19 C20 C21 C22 -142.4(3) . .
C19 C18 C17 C16 1.0(4) . .
C39 C40 C41 C42 -0.3(4) . .
C57 C58 C59 C57 -0.3(5) . 2_767
C47 C46 C45 C44 0.6(5) . .
C45 C46 C47 C48 0.3(5) . .
C59 C57 C58 C59 0.3(5) 2_767 .
C71 C70 C69 C71 -0.2(5) . 2_766
C69 C71 C70 C69 0.2(5) 2_766 .
C68 C67 C66 C68 -0.4(6) . 2_666
C66 C67 C68 C66 0.4(6) . 2_666
C65 C64 C63 C65 -0.3(7) . 2_777
C63 C65 C64 C63 0.3(7) 2_777 .
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
2.9586 12.0303 -2.9551 -0.0755 -0.3561 -0.9040
-2.9586 -12.0303 2.9551 0.0755 0.3561 0.9040
1.1252 -2.0930 33.9561 -0.2126 -0.8865 0.3823
-0.0846 14.0542 -13.9044 0.1709 -0.0637 -1.0048
-14.9760 8.9339 12.2057 0.9600 -0.3434 0.1434
13.0174 -13.9672 -4.2207 -0.9085 0.3204 0.3224
15.0291 -8.9752 2.7850 -1.0191 -0.0679 -0.0126
-15.0231 7.9713 -1.7919 1.0069 0.0724 0.0844
-1.9128 -12.0632 15.9366 -0.0378 -0.0186 0.9770
-7.1073 4.0615 -27.8845 0.5786 0.7674 -0.2136
-0.1265 1.0975 -34.9721 0.1460 0.9277 -0.3684
1.0839 5.9324 28.0095 -0.1228 -0.9777 -0.1744
6.9094 -6.9050 -30.0983 -0.3751 0.9188 -0.1033
-5.9469 11.9328 23.1232 0.3818 -0.9049 -0.3135
-5.8821 -4.1044 30.0195 0.2220 -0.5853 0.7564
2.0097 -13.9906 -7.1036 -0.2126 0.6031 0.7408
12.0520 -14.9960 4.7780 -0.8900 0.1238 0.5044
5.0787 -15.0354 11.8470 -0.4822 0.0594 0.8483
15.0104 -9.9598 -3.2175 -1.0037 0.1286 -0.0019
11.0844 -8.0297 18.8233 -0.8250 -0.4656 0.2256
